# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 13:47:45 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 6-formyl-9-methoxyphenazine-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C=O)c2nc3cccc(C(O)=O)c3nc12
#
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
 GRI  GRI  '6-formyl-9-methoxyphenazine-1-carboxylic acid'  ligand  30  21  .  2021-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GRI
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
 GRI  CAA   C  CH3    0  -0.444   1.7875  -4.0256   0.0404
 GRI  OAB   O  O      0  -0.588  -3.1515  -1.7520  -1.1859
 GRI  OAC   O  O      0  -0.401   4.6342   2.4282  -0.0222
 GRI  OAD   O  OC    -1  -0.595  -4.0247  -1.4962   0.8567
 GRI  CAE   C  CR16   0  -0.236  -2.9133   2.6626   0.0326
 GRI  CAF   C  CR16   0  -0.311  -3.4859   1.3634   0.0269
 GRI  CAG   C  CR16   0  -0.267   3.5654  -0.2117   0.0003
 GRI  CAH   C  CR16   0  -0.402   3.0110  -1.5036   0.0126
 GRI  CAI   C  CR16   0  -0.333  -1.5638   2.8403   0.0080
 GRI  NAK   N  N      0  -0.438   0.6045   1.8707  -0.0112
 GRI  NAL   N  N      0  -0.368  -0.5171  -0.6843  -0.0241
 GRI  OAM   O  O2     0  -0.425   1.0167  -2.8331   0.0199
 GRI  CAO   C  CR6    0  -0.119   2.8029   0.9285  -0.0121
 GRI  CAP   C  CR6    0   0.348   1.6472  -1.6712   0.0084
 GRI  CAQ   C  CR6    0  -0.081  -2.7147   0.2381  -0.0343
 GRI  CAR   C  CR66   0   0.246  -0.7153   1.7033  -0.0170
 GRI  CAS   C  CR66   0   0.255   1.3777   0.7948  -0.0141
 GRI  CAT   C  CR66   0   0.203  -1.2946   0.3927  -0.0390
 GRI  CAU   C  CR66   0   0.145   0.7919  -0.5099  -0.0112
 GRI  HAA   H  HCH3   0   0.270   1.0774  -4.8471   0.0457
 GRI  HAAA  H  HCH3   0   0.241   2.4219  -4.1060  -0.8444
 GRI  HAAB  H  HCH3   0   0.241   2.4092  -4.0833   0.9358
 GRI  HAE   H  HCR6   0   0.268  -3.5709   3.5216   0.0600
 GRI  HAF   H  HCR6   0   0.262  -4.5648   1.2754   0.0552
 GRI  HAG   H  HCR6   0   0.281   4.6446  -0.1241   0.0019
 GRI  HAH   H  HCR6   0   0.300   3.6839  -2.3488   0.0247
 GRI  HAI   H  HCR6   0   0.265  -1.1166   3.8256   0.0152
 GRI  HAJ   H  H      0   0.201   2.7390   3.1024  -0.0296
 GRI  CAN   C  C      0   0.363  -3.3485  -1.1411  -0.1239
 GRI  CAJ   C  C1     0   0.118   3.4334   2.2493  -0.0220

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
 GRI  OAM  CAA   single    1.420  0.020  1.420
 GRI  CAA  HAA   single    0.970  0.020  1.090
 GRI  CAA  HAAA  single    0.970  0.020  1.090
 GRI  CAA  HAAB  single    0.970  0.020  1.090
 GRI  OAB  CAN   deloc     1.241  0.020  1.241
 GRI  OAC  CAJ   double    1.214  0.020  1.214
 GRI  CAN  OAD   deloc     1.243  0.020  1.243
 GRI  CAF  CAE   aromatic  1.420  0.020  1.420
 GRI  CAE  CAI   aromatic  1.361  0.020  1.361
 GRI  CAE  HAE   single    0.930  0.020  1.080
 GRI  CAF  CAQ   aromatic  1.366  0.020  1.366
 GRI  CAF  HAF   single    0.930  0.020  1.080
 GRI  CAO  CAG   aromatic  1.372  0.020  1.372
 GRI  CAH  CAG   aromatic  1.406  0.020  1.406
 GRI  CAG  HAG   single    0.930  0.020  1.080
 GRI  CAP  CAH   aromatic  1.374  0.020  1.374
 GRI  CAH  HAH   single    0.930  0.020  1.080
 GRI  CAI  CAR   aromatic  1.419  0.020  1.419
 GRI  CAI  HAI   single    0.930  0.020  1.080
 GRI  CAO  CAJ   single    1.464  0.020  1.464
 GRI  CAJ  HAJ   single    0.930  0.020  1.080
 GRI  CAR  NAK   aromatic  1.330  0.020  1.330
 GRI  NAK  CAS   aromatic  1.325  0.020  1.325
 GRI  CAT  NAL   aromatic  1.328  0.020  1.328
 GRI  NAL  CAU   aromatic  1.321  0.020  1.321
 GRI  OAM  CAP   single    1.322  0.020  1.322
 GRI  CAN  CAQ   single    1.521  0.020  1.521
 GRI  CAS  CAO   aromatic  1.432  0.020  1.432
 GRI  CAU  CAP   aromatic  1.442  0.020  1.442
 GRI  CAQ  CAT   aromatic  1.429  0.020  1.429
 GRI  CAT  CAR   aromatic  1.433  0.020  1.433
 GRI  CAU  CAS   aromatic  1.430  0.020  1.430

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
 GRI  HAAB  CAA  HAAA  109.26  3.000
 GRI  HAAB  CAA  HAA   109.17  3.000
 GRI  HAAA  CAA  HAA   109.17  3.000
 GRI  HAAB  CAA  OAM   111.43  3.000
 GRI  HAAA  CAA  OAM   111.44  3.000
 GRI  HAA   CAA  OAM   106.29  3.000
 GRI  HAE   CAE  CAI   119.95  3.000
 GRI  HAE   CAE  CAF   118.78  3.000
 GRI  CAI   CAE  CAF   121.27  3.000
 GRI  HAF   CAF  CAQ   119.80  3.000
 GRI  HAF   CAF  CAE   118.42  3.000
 GRI  CAQ   CAF  CAE   121.77  3.000
 GRI  HAG   CAG  CAO   119.13  3.000
 GRI  HAG   CAG  CAH   117.87  3.000
 GRI  CAO   CAG  CAH   123.00  3.000
 GRI  HAH   CAH  CAP   121.52  3.000
 GRI  HAH   CAH  CAG   118.25  3.000
 GRI  CAP   CAH  CAG   120.23  3.000
 GRI  HAI   CAI  CAR   118.85  3.000
 GRI  HAI   CAI  CAE   121.90  3.000
 GRI  CAR   CAI  CAE   119.25  3.000
 GRI  CAS   NAK  CAR   118.48  3.000
 GRI  CAU   NAL  CAT   118.24  3.000
 GRI  CAP   OAM  CAA   118.64  3.000
 GRI  CAS   CAO  CAJ   120.87  3.000
 GRI  CAS   CAO  CAG   118.41  3.000
 GRI  CAJ   CAO  CAG   120.71  3.000
 GRI  CAU   CAP  OAM   115.14  3.000
 GRI  CAU   CAP  CAH   119.37  3.000
 GRI  OAM   CAP  CAH   125.49  3.000
 GRI  CAT   CAQ  CAN   120.82  3.000
 GRI  CAT   CAQ  CAF   118.19  3.000
 GRI  CAN   CAQ  CAF   120.98  3.000
 GRI  CAT   CAR  NAK   121.07  3.000
 GRI  CAT   CAR  CAI   119.43  3.000
 GRI  NAK   CAR  CAI   119.50  3.000
 GRI  CAU   CAS  CAO   119.54  3.000
 GRI  CAU   CAS  NAK   120.12  3.000
 GRI  CAO   CAS  NAK   120.34  3.000
 GRI  CAR   CAT  CAQ   120.05  3.000
 GRI  CAR   CAT  NAL   120.31  3.000
 GRI  CAQ   CAT  NAL   119.60  3.000
 GRI  CAS   CAU  CAP   119.45  3.000
 GRI  CAS   CAU  NAL   121.76  3.000
 GRI  CAP   CAU  NAL   118.79  3.000
 GRI  CAQ   CAN  OAD   116.06  3.000
 GRI  CAQ   CAN  OAB   115.52  3.000
 GRI  OAD   CAN  OAB   128.39  3.000
 GRI  HAJ   CAJ  CAO   115.34  3.000
 GRI  HAJ   CAJ  OAC   120.67  3.000
 GRI  CAO   CAJ  OAC   123.99  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
 GRI  CONST_01  CAT  CAQ  CAF  CAE     0.00   0.0  0
 GRI  CONST_02  NAK  CAR  CAI  CAE   180.00   0.0  0
 GRI  CONST_03  CAT  CAR  CAI  CAE     0.00   0.0  0
 GRI  CONST_04  CAR  CAI  CAE  CAF     0.00   0.0  0
 GRI  CONST_05  NAL  CAT  CAQ  CAF   180.00   0.0  0
 GRI  CONST_06  CAR  CAT  CAQ  CAF     0.00   0.0  0
 GRI  CONST_07  NAK  CAS  CAO  CAG   180.00   0.0  0
 GRI  CONST_08  CAU  CAS  CAO  CAG     0.00   0.0  0
 GRI  CONST_09  CAU  CAP  CAH  CAG     0.00   0.0  0
 GRI  CONST_10  CAS  CAO  CAG  CAH     0.00   0.0  0
 GRI  CONST_11  NAL  CAU  CAP  CAH   180.00   0.0  0
 GRI  CONST_12  CAS  CAU  CAP  CAH     0.00   0.0  0
 GRI  CONST_13  CAQ  CAF  CAE  CAI     0.00   0.0  0
 GRI  CONST_14  CAS  NAK  CAR  CAI   180.00   0.0  0
 GRI  CONST_15  NAL  CAT  CAR  CAI   180.00   0.0  0
 GRI  CONST_16  CAQ  CAT  CAR  CAI     0.00   0.0  0
 GRI  CONST_17  NAL  CAT  CAR  NAK     0.00   0.0  0
 GRI  CONST_18  CAQ  CAT  CAR  NAK   180.00   0.0  0
 GRI  CONST_19  NAL  CAU  CAS  NAK     0.00   0.0  0
 GRI  CONST_20  CAP  CAU  CAS  NAK   180.00   0.0  0
 GRI  CONST_21  CAO  CAS  CAU  NAL   180.00   0.0  0
 GRI  CONST_22  CAP  CAH  CAG  CAO     0.00   0.0  0
 GRI  CONST_23  CAR  NAK  CAS  CAO   180.00   0.0  0
 GRI  CONST_24  CAP  CAU  CAS  CAO     0.00   0.0  0
 GRI  CONST_25  CAT  NAL  CAU  CAP   180.00   0.0  0
 GRI  CONST_26  CAU  NAL  CAT  CAQ   180.00   0.0  0
 GRI  CONST_27  CAU  CAS  NAK  CAR     0.00   0.0  0
 GRI  CONST_28  CAU  NAL  CAT  CAR     0.00   0.0  0
 GRI  CONST_29  CAT  CAR  NAK  CAS     0.00   0.0  0
 GRI  CONST_30  CAT  NAL  CAU  CAS     0.00   0.0  0
 GRI  CONST_31  CAN  CAQ  CAF  CAE   180.00   0.0  0
 GRI  CONST_32  OAM  CAP  CAH  CAG   180.00   0.0  0
 GRI  CONST_33  CAJ  CAO  CAG  CAH   180.00   0.0  0
 GRI  CONST_34  NAK  CAS  CAO  CAJ     0.00   0.0  0
 GRI  CONST_35  CAU  CAS  CAO  CAJ   180.00   0.0  0
 GRI  CONST_36  CAN  CAQ  CAT  NAL     0.00   0.0  0
 GRI  CONST_37  OAM  CAP  CAU  NAL     0.00   0.0  0
 GRI  CONST_38  CAS  CAU  CAP  OAM   180.00   0.0  0
 GRI  CONST_39  CAR  CAT  CAQ  CAN   180.00   0.0  0
 GRI  CONST_40  HAI  CAI  CAE  CAF   180.00   0.0  0
 GRI  CONST_41  HAF  CAF  CAE  CAI   180.00   0.0  0
 GRI  CONST_42  HAH  CAH  CAG  CAO   180.00   0.0  0
 GRI  CONST_43  HAG  CAG  CAH  CAP   180.00   0.0  0
 GRI  CONST_44  HAE  CAE  CAF  CAQ   180.00   0.0  0
 GRI  Var_01    CAH  CAP  OAM  CAA     0.09  30.0  2
 GRI  Var_02    CAF  CAQ  CAN  OAB   113.78  30.0  2
 GRI  Var_03    CAG  CAO  CAJ  OAC     0.12  30.0  2
 GRI  Var_04    HAA  CAA  OAM  CAP  -179.93  30.0  3

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
 GRI  plan-1  CAE  0.020
 GRI  plan-1  CAF  0.020
 GRI  plan-1  CAG  0.020
 GRI  plan-1  CAH  0.020
 GRI  plan-1  CAI  0.020
 GRI  plan-1  NAK  0.020
 GRI  plan-1  NAL  0.020
 GRI  plan-1  OAM  0.020
 GRI  plan-1  CAO  0.020
 GRI  plan-1  CAP  0.020
 GRI  plan-1  CAQ  0.020
 GRI  plan-1  CAR  0.020
 GRI  plan-1  CAS  0.020
 GRI  plan-1  CAT  0.020
 GRI  plan-1  CAU  0.020
 GRI  plan-1  HAE  0.020
 GRI  plan-1  HAF  0.020
 GRI  plan-1  HAG  0.020
 GRI  plan-1  HAH  0.020
 GRI  plan-1  HAI  0.020
 GRI  plan-1  CAN  0.020
 GRI  plan-1  CAJ  0.020
 GRI  plan-2  OAB  0.020
 GRI  plan-2  OAD  0.020
 GRI  plan-2  CAQ  0.020
 GRI  plan-2  CAN  0.020
 GRI  plan-3  OAC  0.020
 GRI  plan-3  CAO  0.020
 GRI  plan-3  HAJ  0.020
 GRI  plan-3  CAJ  0.020

