1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
type: datablock
datablock name: BAP
has chem comp category: chem compCategory
has chem comp atom category: chem comp atomCategory
has chem comp bond category: chem comp bondCategory
has pdbx chem comp audit category: pdbx chem comp auditCategory
has pdbx chem comp descriptor category: pdbx chem comp descriptorCategory
has pdbx chem comp identifier category: pdbx chem comp identifierCategory

BAP
type: chem comp
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
chem comp.id: BAP
chem comp.formula: C20 H16 O3
chem comp.formula weight: 304.339
chem comp.name: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
chem comp.pdbx ambiguous flag: N
chem comp.pdbx formal charge: 0
chem comp.pdbx ideal coordinates missing flag: N
chem comp.pdbx initial date: 1999-07-08
chem comp.pdbx model coordinates db code: 1DXA
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2011-06-04
chem comp.pdbx processing site: RCSB
chem comp.pdbx release status: REL
chem comp.pdbx replaces: BPC
chem comp.pdbx type: HETAIN
chem comp.three letter code: BAP
chem comp.type: non-polymer

C1,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C1
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C1
chem comp atom.charge: 0
chem comp atom.model cartn x: -4.490
chem comp atom.model cartn y: -2.431
chem comp atom.model cartn z: 15.602
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C1
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.794
chem comp atom.pdbx model cartn y ideal: 0.103
chem comp atom.pdbx model cartn z ideal: -4.781
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C2,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C2
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C2
chem comp atom.charge: 0
chem comp atom.model cartn x: -5.033
chem comp atom.model cartn y: -1.167
chem comp atom.model cartn z: 15.752
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C2
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.500
chem comp atom.pdbx model cartn y ideal: -0.038
chem comp atom.pdbx model cartn z ideal: -5.242
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C3,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C3
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C3
chem comp atom.charge: 0
chem comp atom.model cartn x: -4.198
chem comp atom.model cartn y: -0.046
chem comp atom.model cartn z: 15.655
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C3
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.567
chem comp atom.pdbx model cartn y ideal: -0.166
chem comp atom.pdbx model cartn z ideal: -4.373
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C3A,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C3A
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C3A
chem comp atom.charge: 0
chem comp atom.model cartn x: -2.817
chem comp atom.model cartn y: -0.218
chem comp atom.model cartn z: 15.405
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C3A
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.352
chem comp atom.pdbx model cartn y ideal: -0.156
chem comp atom.pdbx model cartn z ideal: -2.993
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C4,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C4
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C4
chem comp atom.charge: 0
chem comp atom.model cartn x: -1.973
chem comp atom.model cartn y: 0.899
chem comp atom.model cartn z: 15.309
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C4
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.418
chem comp atom.pdbx model cartn y ideal: -0.285
chem comp atom.pdbx model cartn z ideal: -2.070
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C5,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C5
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C5
chem comp atom.charge: 0
chem comp atom.model cartn x: -0.612
chem comp atom.model cartn y: 0.723
chem comp atom.model cartn z: 15.058
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C5
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.188
chem comp atom.pdbx model cartn y ideal: -0.274
chem comp atom.pdbx model cartn z ideal: -0.737
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C5A,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C5A
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C5A
chem comp atom.charge: 0
chem comp atom.model cartn x: -0.075
chem comp atom.model cartn y: -0.571
chem comp atom.model cartn z: 14.858
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C5A
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.874
chem comp atom.pdbx model cartn y ideal: -0.132
chem comp atom.pdbx model cartn z ideal: -0.228
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C6,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C6
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C6
chem comp atom.charge: 0
chem comp atom.model cartn x: 1.286
chem comp atom.model cartn y: -0.761
chem comp atom.model cartn z: 14.482
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C6
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.625
chem comp atom.pdbx model cartn y ideal: -0.124
chem comp atom.pdbx model cartn z ideal: 1.153
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C7,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C7
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C7
chem comp atom.charge: 0
chem comp atom.model cartn x: 1.769
chem comp atom.model cartn y: -2.058
chem comp atom.model cartn z: 14.224
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C7
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.663
chem comp atom.pdbx model cartn y ideal: 0.018
chem comp atom.pdbx model cartn z ideal: 1.618
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C8,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C8
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C8
chem comp atom.charge: 0
chem comp atom.model cartn x: 0.928
chem comp atom.model cartn y: -3.151
chem comp atom.model cartn z: 14.450
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C8
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.730
chem comp atom.pdbx model cartn y ideal: 0.148
chem comp atom.pdbx model cartn z ideal: 0.736
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C8A,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C8A
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C8A
chem comp atom.charge: 0
chem comp atom.model cartn x: -0.418
chem comp atom.model cartn y: -2.949
chem comp atom.model cartn z: 14.787
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C8A
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.524
chem comp atom.pdbx model cartn y ideal: 0.141
chem comp atom.pdbx model cartn z ideal: -0.641
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C9,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C9
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C9
chem comp atom.charge: 0
chem comp atom.model cartn x: -1.261
chem comp atom.model cartn y: -4.064
chem comp atom.model cartn z: 14.906
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C9
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.592
chem comp atom.pdbx model cartn y ideal: 0.272
chem comp atom.pdbx model cartn z ideal: -1.562
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C10,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C10
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C10
chem comp atom.charge: 0
chem comp atom.model cartn x: -2.603
chem comp atom.model cartn y: -3.879
chem comp atom.model cartn z: 15.198
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C10
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.364
chem comp atom.pdbx model cartn y ideal: 0.261
chem comp atom.pdbx model cartn z ideal: -2.896
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C1A,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C1A
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C1A
chem comp atom.charge: 0
chem comp atom.model cartn x: -3.119
chem comp atom.model cartn y: -2.590
chem comp atom.model cartn z: 15.347
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C1A
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.052
chem comp atom.pdbx model cartn y ideal: 0.119
chem comp atom.pdbx model cartn z ideal: -3.408
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C3B,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C3B
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C3B
chem comp atom.charge: 0
chem comp atom.model cartn x: -2.282
chem comp atom.model cartn y: -1.490
chem comp atom.model cartn z: 15.243
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C3B
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.031
chem comp atom.pdbx model cartn y ideal: -0.012
chem comp atom.pdbx model cartn z ideal: -2.511
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C5B,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C5B
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C5B
chem comp atom.charge: 0
chem comp atom.model cartn x: -0.924
chem comp atom.model cartn y: -1.667
chem comp atom.model cartn z: 14.967
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C5B
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.205
chem comp atom.pdbx model cartn y ideal: -0.001
chem comp atom.pdbx model cartn z ideal: -1.126
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C1',BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C1'
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C1'
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.168
chem comp atom.model cartn y: -2.296
chem comp atom.model cartn z: 13.682
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C1'
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.989
chem comp atom.pdbx model cartn y ideal: 0.050
chem comp atom.pdbx model cartn z ideal: 3.090
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: R
chem comp atom.type symbol: C

O1',BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: O1'
chem comp atom.comp id: BAP
chem comp atom.alt atom id: O1'
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.122
chem comp atom.model cartn y: -3.263
chem comp atom.model cartn z: 12.653
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O1'
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.170
chem comp atom.pdbx model cartn y ideal: -0.719
chem comp atom.pdbx model cartn z ideal: 3.328
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C2',BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C2'
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C2'
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.843
chem comp atom.model cartn y: -1.049
chem comp atom.model cartn z: 13.108
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C2'
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.160
chem comp atom.pdbx model cartn y ideal: -0.528
chem comp atom.pdbx model cartn z ideal: 3.911
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: R
chem comp atom.type symbol: C

O2',BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: O2'
chem comp atom.comp id: BAP
chem comp atom.alt atom id: O2'
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.209
chem comp atom.model cartn y: -1.304
chem comp atom.model cartn z: 12.859
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O2'
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.079
chem comp atom.pdbx model cartn y ideal: -0.303
chem comp atom.pdbx model cartn z ideal: 5.302
chem comp atom.pdbx ordinal: 20
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C3',BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C3'
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C3'
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.699
chem comp atom.model cartn y: 0.097
chem comp atom.model cartn z: 14.104
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C3'
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.455
chem comp atom.pdbx model cartn y ideal: 0.175
chem comp atom.pdbx model cartn z ideal: 3.488
chem comp atom.pdbx ordinal: 21
chem comp atom.pdbx stereo config: R
chem comp atom.type symbol: C

O3',BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: O3'
chem comp atom.comp id: BAP
chem comp atom.alt atom id: O3'
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.262
chem comp atom.model cartn y: -0.267
chem comp atom.model cartn z: 15.349
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O3'
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.261
chem comp atom.pdbx model cartn y ideal: 1.591
chem comp atom.pdbx model cartn z ideal: 3.505
chem comp atom.pdbx ordinal: 22
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C4',BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: C4'
chem comp atom.comp id: BAP
chem comp atom.alt atom id: C4'
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.213
chem comp atom.model cartn y: 0.428
chem comp atom.model cartn z: 14.286
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C4'
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.808
chem comp atom.pdbx model cartn y ideal: -0.278
chem comp atom.pdbx model cartn z ideal: 2.074
chem comp atom.pdbx ordinal: 23
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

H1,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: H1
chem comp atom.comp id: BAP
chem comp atom.alt atom id: H1
chem comp atom.charge: 0
chem comp atom.model cartn x: -5.160
chem comp atom.model cartn y: -3.268
chem comp atom.model cartn z: 15.672
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H1
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.609
chem comp atom.pdbx model cartn y ideal: 0.201
chem comp atom.pdbx model cartn z ideal: -5.484
chem comp atom.pdbx ordinal: 24
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: H2
chem comp atom.comp id: BAP
chem comp atom.alt atom id: H2
chem comp atom.charge: 0
chem comp atom.model cartn x: -6.088
chem comp atom.model cartn y: -1.133
chem comp atom.model cartn z: 15.940
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H2
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.682
chem comp atom.pdbx model cartn y ideal: -0.048
chem comp atom.pdbx model cartn z ideal: -6.306
chem comp atom.pdbx ordinal: 25
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H3,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: H3
chem comp atom.comp id: BAP
chem comp atom.alt atom id: H3
chem comp atom.charge: 0
chem comp atom.model cartn x: -4.616
chem comp atom.model cartn y: 0.943
chem comp atom.model cartn z: 15.777
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H3
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.569
chem comp atom.pdbx model cartn y ideal: -0.275
chem comp atom.pdbx model cartn z ideal: -4.762
chem comp atom.pdbx ordinal: 26
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H4,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: H4
chem comp atom.comp id: BAP
chem comp atom.alt atom id: H4
chem comp atom.charge: 0
chem comp atom.model cartn x: -2.366
chem comp atom.model cartn y: 1.898
chem comp atom.model cartn z: 15.421
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H4
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.429
chem comp atom.pdbx model cartn y ideal: -0.394
chem comp atom.pdbx model cartn z ideal: -2.435
chem comp atom.pdbx ordinal: 27
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H5,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: H5
chem comp atom.comp id: BAP
chem comp atom.alt atom id: H5
chem comp atom.charge: 0
chem comp atom.model cartn x: -0.013
chem comp atom.model cartn y: 1.615
chem comp atom.model cartn z: 15.011
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H5
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.018
chem comp atom.pdbx model cartn y ideal: -0.375
chem comp atom.pdbx model cartn z ideal: -0.052
chem comp atom.pdbx ordinal: 28
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H8,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: H8
chem comp atom.comp id: BAP
chem comp atom.alt atom id: H8
chem comp atom.charge: 0
chem comp atom.model cartn x: 1.288
chem comp atom.model cartn y: -4.161
chem comp atom.model cartn z: 14.315
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H8
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.732
chem comp atom.pdbx model cartn y ideal: 0.256
chem comp atom.pdbx model cartn z ideal: 1.124
chem comp atom.pdbx ordinal: 29
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H9,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: H9
chem comp atom.comp id: BAP
chem comp atom.alt atom id: H9
chem comp atom.charge: 0
chem comp atom.model cartn x: -0.894
chem comp atom.model cartn y: -5.067
chem comp atom.model cartn z: 14.770
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H9
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.601
chem comp atom.pdbx model cartn y ideal: 0.383
chem comp atom.pdbx model cartn z ideal: -1.195
chem comp atom.pdbx ordinal: 30
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H10,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: H10
chem comp atom.comp id: BAP
chem comp atom.alt atom id: H10
chem comp atom.charge: 0
chem comp atom.model cartn x: -3.244
chem comp atom.model cartn y: -4.724
chem comp atom.model cartn z: 15.310
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H10
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.194
chem comp atom.pdbx model cartn y ideal: 0.363
chem comp atom.pdbx model cartn z ideal: -3.579
chem comp atom.pdbx ordinal: 31
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H1',BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: H1'
chem comp atom.comp id: BAP
chem comp atom.alt atom id: H1'
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.778
chem comp atom.model cartn y: -2.694
chem comp atom.model cartn z: 14.494
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H1'
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.165
chem comp atom.pdbx model cartn y ideal: 1.081
chem comp atom.pdbx model cartn z ideal: 3.397
chem comp atom.pdbx ordinal: 32
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HO1,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: HO1
chem comp atom.comp id: BAP
chem comp atom.alt atom id: HO1
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.013
chem comp atom.model cartn y: -3.389
chem comp atom.model cartn z: 12.318
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HO1
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.877
chem comp atom.pdbx model cartn y ideal: -0.313
chem comp atom.pdbx model cartn z ideal: 2.809
chem comp atom.pdbx ordinal: 33
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2',BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: H2'
chem comp atom.comp id: BAP
chem comp atom.alt atom id: H2'
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.364
chem comp atom.model cartn y: -0.771
chem comp atom.model cartn z: 12.169
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H2'
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.245
chem comp atom.pdbx model cartn y ideal: -1.598
chem comp atom.pdbx model cartn z ideal: 3.721
chem comp atom.pdbx ordinal: 34
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HO2,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: HO2
chem comp atom.comp id: BAP
chem comp atom.alt atom id: HO2
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.639
chem comp atom.model cartn y: -1.482
chem comp atom.model cartn z: 13.699
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HO2
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.910
chem comp atom.pdbx model cartn y ideal: -0.748
chem comp atom.pdbx model cartn z ideal: 5.517
chem comp atom.pdbx ordinal: 35
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H3',BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: H3'
chem comp atom.comp id: BAP
chem comp atom.alt atom id: H3'
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.236
chem comp atom.model cartn y: 0.971
chem comp atom.model cartn z: 13.733
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H3'
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.260
chem comp atom.pdbx model cartn y ideal: -0.093
chem comp atom.pdbx model cartn z ideal: 4.172
chem comp atom.pdbx ordinal: 36
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HO3,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: HO3
chem comp atom.comp id: BAP
chem comp atom.alt atom id: HO3
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.176
chem comp atom.model cartn y: 0.475
chem comp atom.model cartn z: 15.950
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HO3
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.096
chem comp atom.pdbx model cartn y ideal: 1.990
chem comp atom.pdbx model cartn z ideal: 3.225
chem comp atom.pdbx ordinal: 37
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H4'1,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: H4'1
chem comp atom.comp id: BAP
chem comp atom.alt atom id: 1H4'
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.153
chem comp atom.model cartn y: 1.035
chem comp atom.model cartn z: 15.186
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H4'1
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.635
chem comp atom.pdbx model cartn y ideal: 0.324
chem comp atom.pdbx model cartn z ideal: 1.699
chem comp atom.pdbx ordinal: 38
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H4'2,BAP
type: chem comp atom
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
chem comp atom.atom id: H4'2
chem comp atom.comp id: BAP
chem comp atom.alt atom id: 2H4'
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.085
chem comp atom.model cartn y: 1.149
chem comp atom.model cartn z: 15.126
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H4'2
chem comp atom.pdbx component comp id: BAP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.110
chem comp atom.pdbx model cartn y ideal: -1.325
chem comp atom.pdbx model cartn z ideal: 2.098
chem comp atom.pdbx ordinal: 39
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

C1,C2,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: C2
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 1
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C1,C1A,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: C1A
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 2
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1,H1,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H1
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 3
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2,C3,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: C3
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 4
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2,H2,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H2
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 5
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C3,C3A,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: C3A
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 6
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C3,H3,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H3
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 7
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C3A,C4,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C3A
chem comp bond.atom id 2: C4
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 8
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C3A,C3B,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C3A
chem comp bond.atom id 2: C3B
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 9
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C4,C5,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: C5
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 10
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C4,H4,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: H4
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 11
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5,C5A,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: C5A
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 12
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5,H5,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: H5
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 13
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5A,C6,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C5A
chem comp bond.atom id 2: C6
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 14
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C5A,C5B,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C5A
chem comp bond.atom id 2: C5B
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 15
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C6,C7,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C7
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 16
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C6,C4',BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C4'
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 17
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C7,C8,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: C8
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 18
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C7,C1',BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: C1'
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 19
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C8,C8A,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: C8A
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 20
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C8,H8,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: H8
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 21
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C8A,C9,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C8A
chem comp bond.atom id 2: C9
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 22
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C8A,C5B,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C8A
chem comp bond.atom id 2: C5B
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 23
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C9,C10,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: C10
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 24
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C9,H9,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: H9
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 25
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C10,C1A,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: C1A
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 26
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C10,H10,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: H10
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 27
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1A,C3B,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C1A
chem comp bond.atom id 2: C3B
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 28
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C3B,C5B,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C3B
chem comp bond.atom id 2: C5B
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 29
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C1',O1',BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C1'
chem comp bond.atom id 2: O1'
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 30
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1',C2',BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C1'
chem comp bond.atom id 2: C2'
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 31
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1',H1',BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C1'
chem comp bond.atom id 2: H1'
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 32
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O1',HO1,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: O1'
chem comp bond.atom id 2: HO1
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 33
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2',O2',BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C2'
chem comp bond.atom id 2: O2'
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 34
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2',C3',BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C2'
chem comp bond.atom id 2: C3'
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 35
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2',H2',BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C2'
chem comp bond.atom id 2: H2'
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 36
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O2',HO2,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: O2'
chem comp bond.atom id 2: HO2
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 37
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C3',O3',BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C3'
chem comp bond.atom id 2: O3'
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 38
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C3',C4',BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C3'
chem comp bond.atom id 2: C4'
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 39
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C3',H3',BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C3'
chem comp bond.atom id 2: H3'
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 40
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O3',HO3,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: O3'
chem comp bond.atom id 2: HO3
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 41
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C4',H4'1,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C4'
chem comp bond.atom id 2: H4'1
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 42
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C4',H4'2,BAP
type: chem comp bond
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BAP/chem_comp_atom/,
chem comp bond.atom id 1: C4'
chem comp bond.atom id 2: H4'2
chem comp bond.comp id: BAP
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 43
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

Create component,BAP,1999-07-08
type: pdbx chem comp audit
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: BAP
pdbx chem comp audit.date: 1999-07-08
pdbx chem comp audit.processing site: RCSB

Modify descriptor,BAP,2011-06-04
type: pdbx chem comp audit
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
pdbx chem comp audit.action type: Modify descriptor
pdbx chem comp audit.comp id: BAP
pdbx chem comp audit.date: 2011-06-04
pdbx chem comp audit.processing site: RCSB

BAP,ACDLabs,10.04,SMILES
type: pdbx chem comp descriptor
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: BAP
pdbx chem comp descriptor.program: ACDLabs
pdbx chem comp descriptor.program version: 10.04
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O

BAP,CACTVS,3.341,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: BAP
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.341
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@@H]1O

BAP,CACTVS,3.341,SMILES
type: pdbx chem comp descriptor
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: BAP
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.341
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: O[CH]1Cc2c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O

BAP,OpenEye OEToolkits,1.5.0,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: BAP
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 1.5.0
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@H]([C@@H]4O)O)O

BAP,OpenEye OEToolkits,1.5.0,SMILES
type: pdbx chem comp descriptor
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: BAP
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 1.5.0
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O

BAP,InChI,1.03,InChI
type: pdbx chem comp descriptor
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: BAP
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.03
pdbx chem comp descriptor.type: InChI
pdbx chem comp descriptor.descriptor: InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1

BAP,InChI,1.03,InChIKey
type: pdbx chem comp descriptor
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: BAP
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.03
pdbx chem comp descriptor.type: InChIKey
pdbx chem comp descriptor.descriptor: GFANZDFKCCJYRF-NSISKUIASA-N

BAP,ACDLabs,10.04,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: BAP
pdbx chem comp identifier.program: ACDLabs
pdbx chem comp identifier.program version: 10.04
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[pqr]tetraphene-7,8,9-triol

BAP,OpenEye OEToolkits,1.5.0,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: BAP
pdbx chem comp identifier.program: OpenEye OEToolkits
pdbx chem comp identifier.program version: 1.5.0
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol