# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 04:43:26 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: (11S,12S,13S)-11,12,13,14-tetrahydrobenzo[g]chrysene-11,12,13-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1Cc2c(ccc3c4ccccc4c5ccccc5c23)[C@H](O)[C@H]1O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 BC  BC  (11S,12S,13S)-11,12,13,14-tetrahydrobenzo[g]chrysene-11,12,13-triol  ligand  43  25  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BC
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 BC  C1    C  CR16  0  -0.331  -1.6823   -6.5744   3.3153
 BC  C2    C  CR16  0  -0.254  -2.1625   -6.3672   4.5895
 BC  C3    C  CR16  0  -0.249  -2.0707   -5.1041   5.1664
 BC  C4    C  CR16  0  -0.334  -1.5572   -4.0639   4.4260
 BC  C4A   C  CR66  0   0.072  -1.0815   -4.2506   3.1185
 BC  C4B   C  CR66  0   0.063  -0.6883   -3.1098   2.3027
 BC  C5    C  CR16  0  -0.339  -0.5655   -1.8190   2.8426
 BC  C6    C  CR16  0  -0.252  -0.3055   -0.7283   2.0451
 BC  C7    C  CR16  0  -0.246  -0.1651   -0.9009   0.6684
 BC  C8    C  CR16  0  -0.345  -0.2516   -2.1622   0.1250
 BC  C8A   C  CR66  0   0.090  -0.4934   -3.2936   0.9234
 BC  C8B   C  CR66  0   0.068  -0.4483   -4.6441   0.3682
 BC  C9    C  CR16  0  -0.359  -0.1962   -4.8427  -0.9955
 BC  C10   C  CR16  0  -0.263   0.0284   -6.0968  -1.4954
 BC  CAA   C  CR6   0   0.033   0.0994   -7.2014  -0.6425
 BC  C11   C  CH1   0  -0.010   0.5690   -8.4970  -1.2661
 BC  O11   O  OH1   0  -0.668  -0.2068   -8.7297  -2.4233
 BC  C12   C  CH1   0  -0.009   0.5218   -9.6784  -0.3143
 BC  O12   O  OH1   0  -0.675   1.3181  -10.6961  -0.8844
 BC  C13   C  CH1   0  -0.009   1.0080   -9.2573   1.0617
 BC  O13   O  OH1   0  -0.668   2.2976   -8.6904   1.0222
 BC  C14   C  CH2   0  -0.595   0.0300   -8.2419   1.6183
 BC  CEA   C  CR6   0   0.044  -0.1819   -7.0500   0.7096
 BC  CEB   C  CR66  0   0.051  -0.5654   -5.7705   1.2092
 BC  CEC   C  CR66  0   0.024  -1.0797   -5.5496   2.5642
 BC  H1    H  HCR6  0   0.261  -1.8281   -7.5497   2.8849
 BC  H2    H  HCR6  0   0.259  -2.6256   -7.1845   5.1261
 BC  H3    H  HCR6  0   0.261  -2.4380   -4.9263   6.1684
 BC  H4    H  HCR6  0   0.253  -1.5639   -3.0762   4.8638
 BC  H5    H  HCR6  0   0.255  -0.6694   -1.6622   3.9065
 BC  H6    H  HCR6  0   0.261  -0.2129    0.2554   2.4861
 BC  H7    H  HCR6  0   0.261   0.0270   -0.0515   0.0264
 BC  H8    H  HCR6  0   0.255  -0.1117   -2.2613  -0.9412
 BC  H9    H  HCR6  0   0.256  -0.1590   -4.0091  -1.6805
 BC  H10   H  HCR6  0   0.255   0.2181   -6.2194  -2.5534
 BC  H11   H  HCH1  0   0.226   1.6210   -8.3452  -1.5480
 BC  HO11  H  HOH1  0   0.454   0.2408   -9.3993  -2.9500
 BC  H12   H  HCH1  0   0.221  -0.5227  -10.0067  -0.2120
 BC  HO12  H  HOH1  0   0.457   1.1297  -11.5244  -0.4327
 BC  H13   H  HCH1  0   0.231   0.9893  -10.1336   1.7270
 BC  HO13  H  HOH1  0   0.448   2.8917   -9.3338   0.6211
 BC  H141  H  HCH2  0   0.277   0.3704   -7.9175   2.6030
 BC  H142  H  HCH2  0   0.266  -0.9062   -8.7820   1.7814

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 BC  C1   C2    aromatic  1.377  0.020  1.377
 BC  C1   CEC   aromatic  1.406  0.020  1.406
 BC  C1   H1    single    0.930  0.020  1.080
 BC  C2   C3    aromatic  1.392  0.020  1.392
 BC  C2   H2    single    0.930  0.020  1.080
 BC  C3   C4    aromatic  1.376  0.020  1.376
 BC  C3   H3    single    0.930  0.020  1.080
 BC  C4   C4A   aromatic  1.404  0.020  1.404
 BC  C4   H4    single    0.930  0.020  1.080
 BC  C4A  C4B   aromatic  1.457  0.020  1.457
 BC  C4A  CEC   aromatic  1.412  0.020  1.412
 BC  C4B  C5    aromatic  1.405  0.020  1.405
 BC  C4B  C8A   aromatic  1.405  0.020  1.405
 BC  C5   C6    aromatic  1.376  0.020  1.376
 BC  C5   H5    single    0.930  0.020  1.080
 BC  C6   C7    aromatic  1.394  0.020  1.394
 BC  C6   H6    single    0.930  0.020  1.080
 BC  C7   C8    aromatic  1.376  0.020  1.376
 BC  C7   H7    single    0.930  0.020  1.080
 BC  C8   C8A   aromatic  1.406  0.020  1.406
 BC  C8   H8    single    0.930  0.020  1.080
 BC  C8A  C8B   aromatic  1.461  0.020  1.461
 BC  C8B  C9    aromatic  1.401  0.020  1.401
 BC  C8B  CEB   aromatic  1.411  0.020  1.411
 BC  C9   C10   aromatic  1.369  0.020  1.369
 BC  C9   H9    single    0.930  0.020  1.080
 BC  C10  CAA   aromatic  1.397  0.020  1.397
 BC  C10  H10   single    0.930  0.020  1.080
 BC  CAA  C11   single    1.513  0.020  1.513
 BC  CAA  CEA   aromatic  1.389  0.020  1.389
 BC  C11  O11   single    1.413  0.020  1.413
 BC  C11  C12   single    1.518  0.020  1.518
 BC  C11  H11   single    0.970  0.020  1.090
 BC  O11  HO11  single    0.850  0.020  0.980
 BC  C12  O12   single    1.412  0.020  1.412
 BC  C12  C13   single    1.519  0.020  1.519
 BC  C12  H12   single    0.970  0.020  1.090
 BC  O12  HO12  single    0.850  0.020  0.980
 BC  C13  O13   single    1.409  0.020  1.409
 BC  C13  C14   single    1.516  0.020  1.516
 BC  C13  H13   single    0.970  0.020  1.090
 BC  O13  HO13  single    0.850  0.020  0.980
 BC  C14  CEA   single    1.514  0.020  1.514
 BC  C14  H141  single    0.970  0.020  1.090
 BC  C14  H142  single    0.970  0.020  1.090
 BC  CEA  CEB   aromatic  1.426  0.020  1.426
 BC  CEB  CEC   aromatic  1.466  0.020  1.466

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 BC  H1    C1   CEC   120.33  3.000
 BC  H1    C1   C2    117.34  3.000
 BC  CEC   C1   C2    122.27  3.000
 BC  H2    C2   C3    120.55  3.000
 BC  H2    C2   C1    119.63  3.000
 BC  C3    C2   C1    119.81  3.000
 BC  H3    C3   C4    120.05  3.000
 BC  H3    C3   C2    120.71  3.000
 BC  C4    C3   C2    119.18  3.000
 BC  H4    C4   C4A   120.07  3.000
 BC  H4    C4   C3    118.08  3.000
 BC  C4A   C4   C3    121.80  3.000
 BC  CEC   C4A  C4B   120.02  3.000
 BC  CEC   C4A  C4    119.23  3.000
 BC  C4B   C4A  C4    120.59  3.000
 BC  C8A   C4B  C5    119.04  3.000
 BC  C8A   C4B  C4A   119.00  3.000
 BC  C5    C4B  C4A   121.88  3.000
 BC  H5    C5   C6    118.29  3.000
 BC  H5    C5   C4B   120.23  3.000
 BC  C6    C5   C4B   121.48  3.000
 BC  H6    C6   C7    120.42  3.000
 BC  H6    C6   C5    120.04  3.000
 BC  C7    C6   C5    119.55  3.000
 BC  H7    C7   C8    119.76  3.000
 BC  H7    C7   C6    120.44  3.000
 BC  C8    C7   C6    119.80  3.000
 BC  H8    C8   C8A   120.61  3.000
 BC  H8    C8   C7    117.77  3.000
 BC  C8A   C8   C7    121.62  3.000
 BC  C8B   C8A  C8    121.53  3.000
 BC  C8B   C8A  C4B   119.89  3.000
 BC  C8    C8A  C4B   118.43  3.000
 BC  CEB   C8B  C9    118.82  3.000
 BC  CEB   C8B  C8A   120.60  3.000
 BC  C9    C8B  C8A   120.43  3.000
 BC  H9    C9   C10   118.05  3.000
 BC  H9    C9   C8B   120.95  3.000
 BC  C10   C9   C8B   120.99  3.000
 BC  H10   C10  CAA   119.89  3.000
 BC  H10   C10  C9    119.33  3.000
 BC  CAA   C10  C9    120.65  3.000
 BC  CEA   CAA  C11   123.87  3.000
 BC  CEA   CAA  C10   119.84  3.000
 BC  C11   CAA  C10   116.19  3.000
 BC  H11   C11  C12   107.34  3.000
 BC  H11   C11  O11   109.76  3.000
 BC  C12   C11  O11   111.62  3.000
 BC  H11   C11  CAA   106.53  3.000
 BC  C12   C11  CAA   113.49  3.000
 BC  O11   C11  CAA   107.95  3.000
 BC  HO11  O11  C11   107.91  3.000
 BC  H12   C12  C13   107.61  3.000
 BC  H12   C12  O12   110.98  3.000
 BC  C13   C12  O12   112.64  3.000
 BC  H12   C12  C11   108.68  3.000
 BC  C13   C12  C11   110.02  3.000
 BC  O12   C12  C11   106.87  3.000
 BC  HO12  O12  C12   108.69  3.000
 BC  H13   C13  C14   107.49  3.000
 BC  H13   C13  O13   110.66  3.000
 BC  C14   C13  O13   109.35  3.000
 BC  H13   C13  C12   108.75  3.000
 BC  C14   C13  C12   108.17  3.000
 BC  O13   C13  C12   112.28  3.000
 BC  HO13  O13  C13   107.91  3.000
 BC  H142  C14  H141  106.23  3.000
 BC  H142  C14  CEA   111.03  3.000
 BC  H141  C14  CEA   110.57  3.000
 BC  H142  C14  C13   106.05  3.000
 BC  H141  C14  C13   109.22  3.000
 BC  CEA   C14  C13   113.41  3.000
 BC  CEB   CEA  C14   122.26  3.000
 BC  CEB   CEA  CAA   119.55  3.000
 BC  C14   CEA  CAA   118.04  3.000
 BC  CEC   CEB  CEA   123.59  3.000
 BC  CEC   CEB  C8B   117.38  3.000
 BC  CEA   CEB  C8B   119.03  3.000
 BC  CEB   CEC  C4A   120.12  3.000
 BC  CEB   CEC  C1    122.29  3.000
 BC  C4A   CEC  C1    117.40  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 BC  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 BC  CONST_02  C4   C4A  CEC  C1     0.00   0.0  0
 BC  CONST_03  C4B  C4A  CEC  C1   180.00   0.0  0
 BC  CONST_06  C4A  CEC  C1   C2     0.00   0.0  0
 BC  CONST_07  CEB  CEC  C1   C2   180.00   0.0  0
 BC  CONST_08  C4A  C4   C3   C2     0.00   0.0  0
 BC  CONST_09  CEC  C1   C2   C3     0.00   0.0  0
 BC  CONST_10  C4B  C4A  C4   C3   180.00   0.0  0
 BC  CONST_11  CEC  C4A  C4   C3     0.00   0.0  0
 BC  CONST_12  C5   C4B  C4A  C4     0.00   0.0  0
 BC  CONST_13  C8A  C4B  C4A  C4   180.00   0.0  0
 BC  CONST_14  CEB  CEC  C4A  C4   180.00   0.0  0
 BC  CONST_15  C6   C5   C4B  C4A  180.00   0.0  0
 BC  CONST_16  C8   C8A  C4B  C4A  180.00   0.0  0
 BC  CONST_17  C8B  C8A  C4B  C4A    0.00   0.0  0
 BC  CONST_20  CEB  CEC  C4A  C4B    0.00   0.0  0
 BC  CONST_21  C7   C6   C5   C4B    0.00   0.0  0
 BC  CONST_22  C7   C8   C8A  C4B    0.00   0.0  0
 BC  CONST_23  C9   C8B  C8A  C4B  180.00   0.0  0
 BC  CONST_24  CEB  C8B  C8A  C4B    0.00   0.0  0
 BC  CONST_25  CEC  C4A  C4B  C5   180.00   0.0  0
 BC  CONST_26  C8   C8A  C4B  C5     0.00   0.0  0
 BC  CONST_27  C8B  C8A  C4B  C5   180.00   0.0  0
 BC  CONST_28  C8   C7   C6   C5     0.00   0.0  0
 BC  CONST_29  C8A  C4B  C5   C6     0.00   0.0  0
 BC  CONST_30  C8A  C8   C7   C6     0.00   0.0  0
 BC  CONST_31  C8B  C8A  C8   C7   180.00   0.0  0
 BC  CONST_32  C9   C8B  C8A  C8     0.00   0.0  0
 BC  CONST_33  CEB  C8B  C8A  C8   180.00   0.0  0
 BC  CONST_34  CEC  C4A  C4B  C8A    0.00   0.0  0
 BC  CONST_35  C10  C9   C8B  C8A  180.00   0.0  0
 BC  CONST_38  CAA  C10  C9   C8B    0.00   0.0  0
 BC  CONST_39  CAA  CEA  CEB  C8B    0.00   0.0  0
 BC  CONST_40  CEA  CEB  C8B  C9     0.00   0.0  0
 BC  CONST_41  CEC  CEB  C8B  C9   180.00   0.0  0
 BC  CONST_42  CEA  CAA  C10  C9     0.00   0.0  0
 BC  CONST_43  CEB  C8B  C9   C10    0.00   0.0  0
 BC  CONST_44  CEB  CEA  CAA  C10    0.00   0.0  0
 BC  CONST_45  CEC  CEB  CEA  CAA  180.00   0.0  0
 BC  CONST_46  H3   C3   C2   C1   180.00   0.0  0
 BC  CONST_47  H4   C4   C3   C2   180.00   0.0  0
 BC  CONST_48  H1   C1   C2   C3   180.00   0.0  0
 BC  CONST_49  H2   C2   C3   C4   180.00   0.0  0
 BC  CONST_50  H5   C5   C4B  C4A    0.00   0.0  0
 BC  CONST_51  H6   C6   C5   C4B  180.00   0.0  0
 BC  CONST_52  H8   C8   C8A  C4B  180.00   0.0  0
 BC  CONST_53  H7   C7   C6   C5   180.00   0.0  0
 BC  CONST_54  H9   C9   C8B  C8A    0.00   0.0  0
 BC  CONST_55  H10  C10  C9   C8B  180.00   0.0  0
 BC  Var_01    C13  C14  CEA  CAA   22.59  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BC  chir_01  C11  CAA  O11  C12  positiv
 BC  chir_02  C12  O12  C11  C13  positiv
 BC  chir_03  C13  O13  C12  C14  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 BC  plan-1  C1   0.020
 BC  plan-1  C2   0.020
 BC  plan-1  C3   0.020
 BC  plan-1  C4   0.020
 BC  plan-1  C4A  0.020
 BC  plan-1  C4B  0.020
 BC  plan-1  C5   0.020
 BC  plan-1  C6   0.020
 BC  plan-1  C7   0.020
 BC  plan-1  C8   0.020
 BC  plan-1  C8A  0.020
 BC  plan-1  C8B  0.020
 BC  plan-1  C9   0.020
 BC  plan-1  C10  0.020
 BC  plan-1  CAA  0.020
 BC  plan-1  C11  0.020
 BC  plan-1  C14  0.020
 BC  plan-1  CEA  0.020
 BC  plan-1  CEB  0.020
 BC  plan-1  CEC  0.020
 BC  plan-1  H1   0.020
 BC  plan-1  H2   0.020
 BC  plan-1  H3   0.020
 BC  plan-1  H4   0.020
 BC  plan-1  H5   0.020
 BC  plan-1  H6   0.020
 BC  plan-1  H7   0.020
 BC  plan-1  H8   0.020
 BC  plan-1  H9   0.020
 BC  plan-1  H10  0.020

