# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 11:37:34 2021
#   Inital geometry file: a 112 line input string
#   Ligand name: (3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2C(=O)c3c4C(=O)C[C@](C)(O)Cc4cc(O)c3C(=O)c12
#
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
 P7Q  P7Q  (3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione  ligand  42  26  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P7Q
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
 P7Q  OAU  O  O     0  -0.349  -10.4131  14.5306  30.0939
 P7Q  CAJ  C  C     0   0.290   -9.4211  13.8413  30.1125
 P7Q  CAI  C  CR6   0  -0.012   -8.9358  13.1370  28.8944
 P7Q  CAN  C  CR6   0  -0.074   -9.1646  13.6323  27.6106
 P7Q  CAR  C  C     0   0.332   -9.3927  15.0787  27.3534
 P7Q  OAV  O  O     0  -0.384   -9.0219  15.9279  28.1337
 P7Q  CAQ  C  CH2   0  -0.587   -9.9977  15.4210  26.0214
 P7Q  CAP  C  CT    0   0.218   -9.2471  14.7127  24.8828
 P7Q  CAY  C  CH3   0  -0.662   -7.7938  15.1647  24.8274
 P7Q  OAX  O  OH1   0  -0.668   -9.8097  15.0526  23.6356
 P7Q  CAO  C  CH2   0  -0.534   -9.3412  13.2046  25.1158
 P7Q  CAM  C  CR6   0   0.103   -8.9888  12.7739  26.5112
 P7Q  CAL  C  CR16  0  -0.403   -8.5326  11.4843  26.7110
 P7Q  CAK  C  CR6   0   0.399   -8.2290  11.0104  27.9838
 P7Q  OAW  O  OH1   0  -0.610   -7.7756   9.7737  28.0950
 P7Q  CAH  C  CR6   0  -0.218   -8.4270  11.8550  29.1014
 P7Q  CAG  C  C     0   0.437   -8.0166  11.3915  30.4405
 P7Q  OAT  O  O     0  -0.437   -7.6497  10.2297  30.5893
 P7Q  CAE  C  CR6   0  -0.113   -8.0043  12.3658  31.5428
 P7Q  CAF  C  CR6   0  -0.008   -8.6958  13.5740  31.3771
 P7Q  CAA  C  CR16  0  -0.311   -8.7599  14.5176  32.3869
 P7Q  CAB  C  CR16  0  -0.217   -8.0886  14.2724  33.5755
 P7Q  CAC  C  CR16  0  -0.380   -7.3865  13.0974  33.7672
 P7Q  CAD  C  CR6   0   0.408   -7.3410  12.1227  32.7646
 P7Q  OAS  O  O2    0  -0.436   -6.6852  10.9762  32.9084
 P7Q  CAZ  C  CH3   0  -0.448   -5.9670  10.7296  34.1071
 P7Q  H1   H  HCH2  0   0.274   -9.9825  16.5028  25.8793
 P7Q  H2   H  HCH2  0   0.282  -11.0442  15.0906  26.0212
 P7Q  H3   H  HCH3  0   0.235   -7.2490  14.8951  25.7326
 P7Q  H4   H  HCH3  0   0.247   -7.2814  14.6953  23.9865
 P7Q  H5   H  HCH3  0   0.246   -7.7255  16.2471  24.7085
 P7Q  H6   H  HOH1  0   0.448  -10.7363  14.7877  23.6288
 P7Q  H7   H  HCH2  0   0.283  -10.3745  12.8816  24.9366
 P7Q  H8   H  HCH2  0   0.273   -8.7204  12.6711  24.3929
 P7Q  H9   H  HCR6  0   0.279   -8.3924  10.8229  25.8644
 P7Q  H10  H  HOH1  0   0.487   -7.6398   9.5902  29.0543
 P7Q  H11  H  HCR6  0   0.275   -9.3078  15.4384  32.2452
 P7Q  H12  H  HCR6  0   0.283   -8.1109  15.0067  34.3693
 P7Q  H13  H  HCR6  0   0.302   -6.8778  12.9450  34.7085
 P7Q  H14  H  HCH3  0   0.269   -5.5037   9.7549  33.9835
 P7Q  H15  H  HCH3  0   0.240   -5.1873  11.4759  34.2723
 P7Q  H16  H  HCH3  0   0.240   -6.6271  10.7006  34.9763

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
 P7Q  OAX  CAP  single    1.410  0.020  1.410
 P7Q  CAY  CAP  single    1.523  0.020  1.523
 P7Q  CAP  CAO  single    1.529  0.020  1.529
 P7Q  CAP  CAQ  single    1.537  0.020  1.537
 P7Q  CAO  CAM  single    1.502  0.020  1.502
 P7Q  CAQ  CAR  single    1.503  0.020  1.503
 P7Q  CAM  CAL  aromatic  1.382  0.020  1.382
 P7Q  CAM  CAN  aromatic  1.406  0.020  1.406
 P7Q  CAL  CAK  aromatic  1.392  0.020  1.392
 P7Q  CAR  CAN  single    1.487  0.020  1.487
 P7Q  CAR  OAV  double    1.211  0.020  1.211
 P7Q  CAN  CAI  aromatic  1.395  0.020  1.395
 P7Q  CAK  OAW  single    1.322  0.020  1.322
 P7Q  CAK  CAH  aromatic  1.415  0.020  1.415
 P7Q  CAI  CAH  aromatic  1.395  0.020  1.395
 P7Q  CAI  CAJ  single    1.488  0.020  1.488
 P7Q  CAH  CAG  single    1.475  0.020  1.475
 P7Q  CAJ  OAU  double    1.208  0.020  1.208
 P7Q  CAJ  CAF  single    1.482  0.020  1.482
 P7Q  CAG  OAT  double    1.227  0.020  1.227
 P7Q  CAG  CAE  single    1.471  0.020  1.471
 P7Q  CAF  CAE  aromatic  1.402  0.020  1.402
 P7Q  CAF  CAA  aromatic  1.383  0.020  1.383
 P7Q  CAE  CAD  aromatic  1.411  0.020  1.411
 P7Q  CAA  CAB  aromatic  1.387  0.020  1.387
 P7Q  CAD  OAS  single    1.329  0.020  1.329
 P7Q  CAD  CAC  aromatic  1.399  0.020  1.399
 P7Q  OAS  CAZ  single    1.419  0.020  1.419
 P7Q  CAB  CAC  aromatic  1.382  0.020  1.382
 P7Q  CAQ  H1   single    0.970  0.020  1.090
 P7Q  CAQ  H2   single    0.970  0.020  1.090
 P7Q  CAY  H3   single    0.970  0.020  1.090
 P7Q  CAY  H4   single    0.970  0.020  1.090
 P7Q  CAY  H5   single    0.970  0.020  1.090
 P7Q  OAX  H6   single    0.850  0.020  0.980
 P7Q  CAO  H7   single    0.970  0.020  1.090
 P7Q  CAO  H8   single    0.970  0.020  1.090
 P7Q  CAL  H9   single    0.930  0.020  1.080
 P7Q  OAW  H10  single    0.850  0.020  0.980
 P7Q  CAA  H11  single    0.930  0.020  1.080
 P7Q  CAB  H12  single    0.930  0.020  1.080
 P7Q  CAC  H13  single    0.930  0.020  1.080
 P7Q  CAZ  H14  single    0.970  0.020  1.090
 P7Q  CAZ  H15  single    0.970  0.020  1.090
 P7Q  CAZ  H16  single    0.970  0.020  1.090

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
 P7Q  CAF  CAJ  CAI  116.96  3.000
 P7Q  CAF  CAJ  OAU  121.18  3.000
 P7Q  CAI  CAJ  OAU  121.68  3.000
 P7Q  CAH  CAI  CAN  121.53  3.000
 P7Q  CAH  CAI  CAJ  115.62  3.000
 P7Q  CAN  CAI  CAJ  122.11  3.000
 P7Q  CAM  CAN  CAR  118.55  3.000
 P7Q  CAR  CAN  CAI  122.00  3.000
 P7Q  CAM  CAN  CAI  118.84  3.000
 P7Q  CAQ  CAR  OAV  122.32  3.000
 P7Q  OAV  CAR  CAN  121.58  3.000
 P7Q  CAQ  CAR  CAN  115.90  3.000
 P7Q  H2   CAQ  H1   108.16  3.000
 P7Q  H2   CAQ  CAP  109.08  3.000
 P7Q  H1   CAQ  CAP  110.71  3.000
 P7Q  H2   CAQ  CAR  108.39  3.000
 P7Q  H1   CAQ  CAR  109.61  3.000
 P7Q  CAP  CAQ  CAR  110.81  3.000
 P7Q  CAO  CAP  OAX  110.37  3.000
 P7Q  CAO  CAP  CAY  110.92  3.000
 P7Q  OAX  CAP  CAY  106.09  3.000
 P7Q  CAO  CAP  CAQ  108.16  3.000
 P7Q  CAY  CAP  CAQ  110.87  3.000
 P7Q  OAX  CAP  CAQ  110.45  3.000
 P7Q  H5   CAY  H4   108.27  3.000
 P7Q  H5   CAY  H3   107.73  3.000
 P7Q  H4   CAY  H3   107.38  3.000
 P7Q  H5   CAY  CAP  110.99  3.000
 P7Q  H4   CAY  CAP  110.40  3.000
 P7Q  H3   CAY  CAP  111.92  3.000
 P7Q  H6   OAX  CAP  108.89  3.000
 P7Q  H8   CAO  H7   106.47  3.000
 P7Q  H8   CAO  CAM  109.97  3.000
 P7Q  H7   CAO  CAM  106.75  3.000
 P7Q  H8   CAO  CAP  110.24  3.000
 P7Q  H7   CAO  CAP  108.87  3.000
 P7Q  CAM  CAO  CAP  114.20  3.000
 P7Q  CAL  CAM  CAO  118.63  3.000
 P7Q  CAL  CAM  CAN  119.86  3.000
 P7Q  CAO  CAM  CAN  121.46  3.000
 P7Q  H9   CAL  CAK  118.60  3.000
 P7Q  H9   CAL  CAM  119.95  3.000
 P7Q  CAK  CAL  CAM  121.45  3.000
 P7Q  CAH  CAK  OAW  122.69  3.000
 P7Q  CAH  CAK  CAL  119.25  3.000
 P7Q  OAW  CAK  CAL  118.05  3.000
 P7Q  H10  OAW  CAK  107.65  3.000
 P7Q  CAG  CAH  CAK  119.37  3.000
 P7Q  CAG  CAH  CAI  121.67  3.000
 P7Q  CAK  CAH  CAI  118.85  3.000
 P7Q  CAE  CAG  OAT  122.24  3.000
 P7Q  CAE  CAG  CAH  118.32  3.000
 P7Q  OAT  CAG  CAH  119.38  3.000
 P7Q  CAD  CAE  CAF  118.85  3.000
 P7Q  CAD  CAE  CAG  122.58  3.000
 P7Q  CAF  CAE  CAG  118.56  3.000
 P7Q  CAA  CAF  CAE  121.63  3.000
 P7Q  CAA  CAF  CAJ  118.49  3.000
 P7Q  CAE  CAF  CAJ  119.84  3.000
 P7Q  H11  CAA  CAB  120.55  3.000
 P7Q  H11  CAA  CAF  120.59  3.000
 P7Q  CAB  CAA  CAF  118.85  3.000
 P7Q  H12  CAB  CAC  119.07  3.000
 P7Q  H12  CAB  CAA  119.94  3.000
 P7Q  CAC  CAB  CAA  120.99  3.000
 P7Q  H13  CAC  CAD  120.70  3.000
 P7Q  H13  CAC  CAB  118.67  3.000
 P7Q  CAD  CAC  CAB  120.63  3.000
 P7Q  OAS  CAD  CAC  122.66  3.000
 P7Q  CAC  CAD  CAE  119.02  3.000
 P7Q  OAS  CAD  CAE  118.31  3.000
 P7Q  CAZ  OAS  CAD  119.42  3.000
 P7Q  H16  CAZ  H15  109.24  3.000
 P7Q  H16  CAZ  H14  108.95  3.000
 P7Q  H15  CAZ  H14  109.02  3.000
 P7Q  H16  CAZ  OAS  111.79  3.000
 P7Q  H15  CAZ  OAS  111.74  3.000
 P7Q  H14  CAZ  OAS  106.00  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
 P7Q  CONST_01  CAL  CAM  CAN  CAI     0.00   0.0  0
 P7Q  CONST_02  CAL  CAK  CAH  CAI     0.00   0.0  0
 P7Q  CONST_03  CAK  CAL  CAM  CAN     0.00   0.0  0
 P7Q  CONST_04  CAK  CAH  CAI  CAN     0.00   0.0  0
 P7Q  CONST_05  CAH  CAK  CAL  CAM     0.00   0.0  0
 P7Q  CONST_06  CAH  CAI  CAN  CAM     0.00   0.0  0
 P7Q  CONST_07  CAB  CAA  CAF  CAE     0.00   0.0  0
 P7Q  CONST_08  CAB  CAC  CAD  CAE     0.00   0.0  0
 P7Q  CONST_09  CAC  CAD  CAE  CAF     0.00   0.0  0
 P7Q  CONST_10  CAC  CAB  CAA  CAF     0.00   0.0  0
 P7Q  CONST_11  CAD  CAE  CAF  CAA     0.00   0.0  0
 P7Q  CONST_12  CAD  CAC  CAB  CAA     0.00   0.0  0
 P7Q  CONST_13  OAW  CAK  CAH  CAI   180.00   0.0  0
 P7Q  CONST_14  OAW  CAK  CAL  CAM   180.00   0.0  0
 P7Q  CONST_15  CAG  CAH  CAK  OAW     0.00   0.0  0
 P7Q  CONST_16  OAS  CAD  CAE  CAG     0.00   0.0  0
 P7Q  CONST_17  OAS  CAD  CAE  CAF   180.00   0.0  0
 P7Q  CONST_18  OAS  CAD  CAC  CAB   180.00   0.0  0
 P7Q  CONST_19  H11  CAA  CAF  CAJ     0.00   0.0  0
 P7Q  CONST_20  H9   CAL  CAM  CAN   180.00   0.0  0
 P7Q  CONST_21  H13  CAC  CAD  CAE   180.00   0.0  0
 P7Q  CONST_22  H12  CAB  CAA  CAF   180.00   0.0  0
 P7Q  Var_01    CAQ  CAR  CAN  CAI  -163.49  30.0  1
 P7Q  Var_02    CAP  CAO  CAM  CAN    27.61  30.0  1
 P7Q  Var_03    CAP  CAQ  CAR  CAN   -49.12  30.0  1
 P7Q  Var_04    H14  CAZ  OAS  CAD  -178.78  30.0  3

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
 P7Q  chir_01  CAP  CAY  CAO  CAQ  negativ

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
 P7Q  plan-1  CAN  0.020
 P7Q  plan-1  CAR  0.020
 P7Q  plan-1  OAV  0.020
 P7Q  plan-1  CAQ  0.020
 P7Q  plan-2  OAU  0.020
 P7Q  plan-2  CAJ  0.020
 P7Q  plan-2  CAI  0.020
 P7Q  plan-2  CAN  0.020
 P7Q  plan-2  CAR  0.020
 P7Q  plan-2  CAO  0.020
 P7Q  plan-2  CAM  0.020
 P7Q  plan-2  CAL  0.020
 P7Q  plan-2  CAK  0.020
 P7Q  plan-2  OAW  0.020
 P7Q  plan-2  CAH  0.020
 P7Q  plan-2  CAG  0.020
 P7Q  plan-2  OAT  0.020
 P7Q  plan-2  CAE  0.020
 P7Q  plan-2  CAF  0.020
 P7Q  plan-2  CAA  0.020
 P7Q  plan-2  CAB  0.020
 P7Q  plan-2  CAC  0.020
 P7Q  plan-2  CAD  0.020
 P7Q  plan-2  OAS  0.020
 P7Q  plan-2  H9   0.020
 P7Q  plan-2  H11  0.020
 P7Q  plan-2  H12  0.020
 P7Q  plan-2  H13  0.020

