# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 24 01:57:59 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: phenazine-1,6-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc2nc3c(cccc3C(O)=O)nc12
#
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
 PXC  PXC  'phenazine-1,6-dicarboxylic acid'  ligand  28  20  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PXC
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
 PXC  OAA   O  OH1   0  -0.589   4.8257   0.6993  -0.5558
 PXC  OAB   O  O     0  -0.414  -3.3994  -2.0493   0.0337
 PXC  OAC   O  O     0  -0.419   3.4959   1.8444   0.8236
 PXC  OAD   O  OH1   0  -0.600  -4.9683  -0.4781  -0.0392
 PXC  CAE   C  CR16  0  -0.238   2.4590  -2.7004  -0.0359
 PXC  CAF   C  CR16  0  -0.231  -2.3806   2.6756  -0.0615
 PXC  CAG   C  CR16  0  -0.261   3.3056  -1.5616  -0.0221
 PXC  CAH   C  CR16  0  -0.269  -3.2332   1.5442  -0.0461
 PXC  CAI   C  CR16  0  -0.301   1.1081  -2.5599  -0.0180
 PXC  CAJ   C  CR16  0  -0.299  -1.0327   2.5214  -0.0499
 PXC  NAK   N  N     0  -0.398   0.8508   1.1051  -0.0037
 PXC  NAL   N  N     0  -0.388  -0.7916  -1.1492  -0.0084
 PXC  CAM   C  C     0   0.503   3.7142   0.8725   0.1480
 PXC  CAN   C  C     0   0.531  -3.7017  -0.8848  -0.0056
 PXC  CAO   C  CR6   0  -0.104   2.7988  -0.2938   0.0268
 PXC  CAP   C  CR6   0  -0.128  -2.7510   0.2623  -0.0215
 PXC  CAQ   C  CR66  0   0.234   0.5309  -1.2605   0.0045
 PXC  CAR   C  CR66  0   0.231  -0.4713   1.2159  -0.0199
 PXC  CAS   C  CR66  0   0.236   1.3784  -0.1088   0.0262
 PXC  CAT   C  CR66  0   0.225  -1.3257   0.0625  -0.0112
 PXC  HOAA  H  HOH1  0   0.488   5.4355   1.4367  -0.3991
 PXC  HOAD  H  HOH1  0   0.488  -5.5544  -1.2490  -0.0245
 PXC  HAE   H  HCR6  0   0.282   2.9074  -3.6841  -0.0585
 PXC  HAF   H  HCR6  0   0.283  -2.8221   3.6624  -0.0812
 PXC  HAG   H  HCR6  0   0.287   4.3752  -1.7203  -0.0265
 PXC  HAH   H  HCR6  0   0.290  -4.2983   1.7231  -0.0544
 PXC  HAI   H  HCR6  0   0.281   0.4458  -3.4153  -0.0269
 PXC  HAJ   H  HCR6  0   0.283  -0.3595   3.3684  -0.0590

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
 PXC  OAA  CAM   single    1.327  0.020  1.327
 PXC  OAA  HOAA  single    0.850  0.020  0.980
 PXC  OAB  CAN   double    1.204  0.020  1.204
 PXC  OAC  CAM   double    1.204  0.020  1.204
 PXC  CAN  OAD   single    1.331  0.020  1.331
 PXC  OAD  HOAD  single    0.850  0.020  0.980
 PXC  CAG  CAE   aromatic  1.419  0.020  1.419
 PXC  CAE  CAI   aromatic  1.358  0.020  1.358
 PXC  CAE  HAE   single    0.930  0.020  1.080
 PXC  CAJ  CAF   aromatic  1.357  0.020  1.357
 PXC  CAF  CAH   aromatic  1.417  0.020  1.417
 PXC  CAF  HAF   single    0.930  0.020  1.080
 PXC  CAO  CAG   aromatic  1.366  0.020  1.366
 PXC  CAG  HAG   single    0.930  0.020  1.080
 PXC  CAH  CAP   aromatic  1.370  0.020  1.370
 PXC  CAH  HAH   single    0.930  0.020  1.080
 PXC  CAQ  CAI   aromatic  1.422  0.020  1.422
 PXC  CAI  HAI   single    0.930  0.020  1.080
 PXC  CAJ  CAR   aromatic  1.421  0.020  1.421
 PXC  CAJ  HAJ   single    0.930  0.020  1.080
 PXC  NAK  CAR   aromatic  1.327  0.020  1.327
 PXC  NAK  CAS   aromatic  1.324  0.020  1.324
 PXC  CAT  NAL   aromatic  1.324  0.020  1.324
 PXC  CAQ  NAL   aromatic  1.327  0.020  1.327
 PXC  CAM  CAO   single    1.488  0.020  1.488
 PXC  CAP  CAN   single    1.490  0.020  1.490
 PXC  CAO  CAS   aromatic  1.432  0.020  1.432
 PXC  CAT  CAP   aromatic  1.439  0.020  1.439
 PXC  CAS  CAQ   aromatic  1.430  0.020  1.430
 PXC  CAR  CAT   aromatic  1.435  0.020  1.435

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
 PXC  HOAA  OAA  CAM  109.99  3.000
 PXC  HOAD  OAD  CAN  109.41  3.000
 PXC  HAE   CAE  CAI  120.45  3.000
 PXC  HAE   CAE  CAG  118.87  3.000
 PXC  CAI   CAE  CAG  120.68  3.000
 PXC  HAF   CAF  CAJ  120.64  3.000
 PXC  HAF   CAF  CAH  118.90  3.000
 PXC  CAJ   CAF  CAH  120.46  3.000
 PXC  HAG   CAG  CAO  120.22  3.000
 PXC  HAG   CAG  CAE  118.18  3.000
 PXC  CAO   CAG  CAE  121.58  3.000
 PXC  HAH   CAH  CAP  120.15  3.000
 PXC  HAH   CAH  CAF  117.45  3.000
 PXC  CAP   CAH  CAF  122.39  3.000
 PXC  HAI   CAI  CAQ  118.30  3.000
 PXC  HAI   CAI  CAE  121.80  3.000
 PXC  CAQ   CAI  CAE  119.90  3.000
 PXC  HAJ   CAJ  CAR  118.26  3.000
 PXC  HAJ   CAJ  CAF  121.94  3.000
 PXC  CAR   CAJ  CAF  119.80  3.000
 PXC  CAS   NAK  CAR  118.29  3.000
 PXC  CAT   NAL  CAQ  118.60  3.000
 PXC  CAO   CAM  OAC  124.56  3.000
 PXC  CAO   CAM  OAA  111.71  3.000
 PXC  OAC   CAM  OAA  123.71  3.000
 PXC  CAP   CAN  OAD  111.83  3.000
 PXC  CAP   CAN  OAB  125.80  3.000
 PXC  OAD   CAN  OAB  122.38  3.000
 PXC  CAS   CAO  CAM  120.60  3.000
 PXC  CAS   CAO  CAG  119.19  3.000
 PXC  CAM   CAO  CAG  120.14  3.000
 PXC  CAT   CAP  CAN  121.66  3.000
 PXC  CAT   CAP  CAH  118.59  3.000
 PXC  CAN   CAP  CAH  119.74  3.000
 PXC  CAS   CAQ  NAL  121.54  3.000
 PXC  CAS   CAQ  CAI  119.71  3.000
 PXC  NAL   CAQ  CAI  118.75  3.000
 PXC  CAT   CAR  NAK  121.73  3.000
 PXC  CAT   CAR  CAJ  120.20  3.000
 PXC  NAK   CAR  CAJ  118.07  3.000
 PXC  CAQ   CAS  CAO  118.92  3.000
 PXC  CAQ   CAS  NAK  120.13  3.000
 PXC  CAO   CAS  NAK  120.90  3.000
 PXC  CAR   CAT  CAP  118.55  3.000
 PXC  CAR   CAT  NAL  119.68  3.000
 PXC  CAP   CAT  NAL  121.77  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
 PXC  CONST_01  CAS   CAO  CAG  CAE     0.00   0.0  0
 PXC  CONST_02  NAL   CAQ  CAI  CAE   180.00   0.0  0
 PXC  CONST_03  CAS   CAQ  CAI  CAE     0.00   0.0  0
 PXC  CONST_04  NAK   CAR  CAJ  CAF   180.00   0.0  0
 PXC  CONST_05  CAT   CAR  CAJ  CAF     0.00   0.0  0
 PXC  CONST_06  CAT   CAP  CAH  CAF     0.00   0.0  0
 PXC  CONST_07  CAQ   CAI  CAE  CAG     0.00   0.0  0
 PXC  CONST_08  NAK   CAS  CAO  CAG   180.00   0.0  0
 PXC  CONST_09  CAQ   CAS  CAO  CAG     0.00   0.0  0
 PXC  CONST_10  CAR   CAJ  CAF  CAH     0.00   0.0  0
 PXC  CONST_11  NAL   CAT  CAP  CAH   180.00   0.0  0
 PXC  CONST_12  CAR   CAT  CAP  CAH     0.00   0.0  0
 PXC  CONST_13  CAO   CAG  CAE  CAI     0.00   0.0  0
 PXC  CONST_14  CAT   NAL  CAQ  CAI   180.00   0.0  0
 PXC  CONST_15  NAK   CAS  CAQ  CAI   180.00   0.0  0
 PXC  CONST_16  CAO   CAS  CAQ  CAI     0.00   0.0  0
 PXC  CONST_17  CAP   CAH  CAF  CAJ     0.00   0.0  0
 PXC  CONST_18  CAS   NAK  CAR  CAJ   180.00   0.0  0
 PXC  CONST_19  NAL   CAT  CAR  CAJ   180.00   0.0  0
 PXC  CONST_20  CAP   CAT  CAR  CAJ     0.00   0.0  0
 PXC  CONST_21  NAL   CAT  CAR  NAK     0.00   0.0  0
 PXC  CONST_22  CAP   CAT  CAR  NAK   180.00   0.0  0
 PXC  CONST_23  NAL   CAQ  CAS  NAK     0.00   0.0  0
 PXC  CONST_24  CAO   CAS  CAQ  NAL   180.00   0.0  0
 PXC  CONST_25  CAR   NAK  CAS  CAO   180.00   0.0  0
 PXC  CONST_26  CAQ   NAL  CAT  CAP   180.00   0.0  0
 PXC  CONST_27  CAR   CAT  NAL  CAQ     0.00   0.0  0
 PXC  CONST_28  CAR   NAK  CAS  CAQ     0.00   0.0  0
 PXC  CONST_29  CAT   CAR  NAK  CAS     0.00   0.0  0
 PXC  CONST_30  CAT   NAL  CAQ  CAS     0.00   0.0  0
 PXC  CONST_31  CAM   CAO  CAG  CAE   180.00   0.0  0
 PXC  CONST_32  CAN   CAP  CAH  CAF   180.00   0.0  0
 PXC  CONST_33  CAM   CAO  CAS  NAK     0.00   0.0  0
 PXC  CONST_34  CAN   CAP  CAT  NAL     0.00   0.0  0
 PXC  CONST_35  CAQ   CAS  CAO  CAM   180.00   0.0  0
 PXC  CONST_36  CAR   CAT  CAP  CAN   180.00   0.0  0
 PXC  CONST_37  HAI   CAI  CAE  CAG   180.00   0.0  0
 PXC  CONST_38  HAJ   CAJ  CAF  CAH   180.00   0.0  0
 PXC  CONST_39  HAG   CAG  CAE  CAI   180.00   0.0  0
 PXC  CONST_40  HAH   CAH  CAF  CAJ   180.00   0.0  0
 PXC  CONST_41  HAE   CAE  CAG  CAO   180.00   0.0  0
 PXC  CONST_42  HAF   CAF  CAH  CAP   180.00   0.0  0
 PXC  CONST_43  HOAA  OAA  CAM  CAO   180.00   0.0  0
 PXC  CONST_44  HOAD  OAD  CAN  CAP   180.00   0.0  0
 PXC  Var_01    CAG   CAO  CAM  OAA    37.59  30.0  2
 PXC  Var_02    CAH   CAP  CAN  OAB  -178.97  30.0  2

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
 PXC  plan-1  CAE   0.020
 PXC  plan-1  CAF   0.020
 PXC  plan-1  CAG   0.020
 PXC  plan-1  CAH   0.020
 PXC  plan-1  CAI   0.020
 PXC  plan-1  CAJ   0.020
 PXC  plan-1  NAK   0.020
 PXC  plan-1  NAL   0.020
 PXC  plan-1  CAM   0.020
 PXC  plan-1  CAN   0.020
 PXC  plan-1  CAO   0.020
 PXC  plan-1  CAP   0.020
 PXC  plan-1  CAQ   0.020
 PXC  plan-1  CAR   0.020
 PXC  plan-1  CAS   0.020
 PXC  plan-1  CAT   0.020
 PXC  plan-1  HAE   0.020
 PXC  plan-1  HAF   0.020
 PXC  plan-1  HAG   0.020
 PXC  plan-1  HAH   0.020
 PXC  plan-1  HAI   0.020
 PXC  plan-1  HAJ   0.020
 PXC  plan-2  OAA   0.020
 PXC  plan-2  OAC   0.020
 PXC  plan-2  CAM   0.020
 PXC  plan-2  CAO   0.020
 PXC  plan-2  HOAA  0.020
 PXC  plan-3  OAB   0.020
 PXC  plan-3  OAD   0.020
 PXC  plan-3  CAN   0.020
 PXC  plan-3  CAP   0.020
 PXC  plan-3  HOAD  0.020

