# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 00:58:10 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  26  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  OC    -1  -0.599   4.6104   0.9442   0.7664
 PXC  OAB  O  O      0  -0.589  -3.5533  -1.5953  -1.1927
 PXC  OAC  O  O      0  -0.589   3.5802   1.6297  -1.0939
 PXC  OAD  O  OC    -1  -0.599  -4.5902  -0.9870   0.6908
 PXC  CAE  C  CR16   0  -0.242   2.4011  -2.7045   0.0544
 PXC  CAF  C  CR16   0  -0.242  -2.3903   2.6980   0.0953
 PXC  CAG  C  CR16   0  -0.308   3.2582  -1.5714   0.0556
 PXC  CAH  C  CR16   0  -0.309  -3.2469   1.5650   0.0558
 PXC  CAI  C  CR16   0  -0.329   1.0504  -2.5572   0.0078
 PXC  CAJ  C  CR16   0  -0.329  -1.0389   2.5531   0.0620
 PXC  NAK  N  N      0  -0.404   0.8476   1.1166  -0.0048
 PXC  NAL  N  N      0  -0.404  -0.8340  -1.1185  -0.0448
 PXC  CAM  C  C      0   0.364   3.7366   0.8793  -0.1172
 PXC  CAN  C  C      0   0.363  -3.7162  -0.8834  -0.1886
 PXC  CAO  C  CR6    0  -0.091   2.7753  -0.2966  -0.0205
 PXC  CAP  C  CR6    0  -0.090  -2.7613   0.2932  -0.0476
 PXC  CAQ  C  CR6    0   0.223   0.4881  -1.2518  -0.0308
 PXC  CAR  C  CR6    0   0.223  -0.4746   1.2495  -0.0037
 PXC  CAS  C  CR6    0   0.195   1.3558  -0.1094  -0.0398
 PXC  CAT  C  CR6    0   0.195  -1.3417   0.1079  -0.0534
 PXC  HAE  H  HCR6   0   0.262   2.8383  -3.6941   0.0927
 PXC  HAF  H  HCR6   0   0.262  -2.8286   3.6861   0.1544
 PXC  HAG  H  HCR6   0   0.257   4.3278  -1.7337   0.1011
 PXC  HAH  H  HCR6   0   0.258  -4.3171   1.7262   0.0915
 PXC  HAI  H  HCR6   0   0.261   0.3813  -3.4079   0.0067
 PXC  HAJ  H  HCR6   0   0.261  -0.3711   3.4042   0.0920

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  deloc     1.244  0.020  1.244
 PXC  OAB  CAN  deloc     1.242  0.020  1.242
 PXC  OAC  CAM  deloc     1.242  0.020  1.242
 PXC  CAN  OAD  deloc     1.244  0.020  1.244
 PXC  CAG  CAE  aromatic  1.421  0.020  1.421
 PXC  CAE  CAI  aromatic  1.359  0.020  1.359
 PXC  CAE  HAE  single    0.930  0.020  1.080
 PXC  CAJ  CAF  aromatic  1.360  0.020  1.360
 PXC  CAF  CAH  aromatic  1.421  0.020  1.421
 PXC  CAF  HAF  single    0.930  0.020  1.080
 PXC  CAO  CAG  aromatic  1.365  0.020  1.365
 PXC  CAG  HAG  single    0.930  0.020  1.080
 PXC  CAH  CAP  aromatic  1.365  0.020  1.365
 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  1.422  0.020  1.422
 PXC  CAJ  HAJ  single    0.930  0.020  1.080
 PXC  NAK  CAR  aromatic  1.329  0.020  1.329
 PXC  NAK  CAS  aromatic  1.328  0.020  1.328
 PXC  CAT  NAL  aromatic  1.327  0.020  1.327
 PXC  CAQ  NAL  aromatic  1.329  0.020  1.329
 PXC  CAM  CAO  single    1.522  0.020  1.522
 PXC  CAP  CAN  single    1.522  0.020  1.522
 PXC  CAO  CAS  aromatic  1.432  0.020  1.432
 PXC  CAT  CAP  aromatic  1.432  0.020  1.432
 PXC  CAS  CAQ  aromatic  1.435  0.020  1.435
 PXC  CAR  CAT  aromatic  1.434  0.020  1.434

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  HAE  CAE  CAI  120.10  3.000
 PXC  HAE  CAE  CAG  119.04  3.000
 PXC  CAI  CAE  CAG  120.86  3.000
 PXC  HAF  CAF  CAJ  120.07  3.000
 PXC  HAF  CAF  CAH  119.03  3.000
 PXC  CAJ  CAF  CAH  120.90  3.000
 PXC  HAG  CAG  CAO  119.45  3.000
 PXC  HAG  CAG  CAE  118.45  3.000
 PXC  CAO  CAG  CAE  122.09  3.000
 PXC  HAH  CAH  CAP  119.52  3.000
 PXC  HAH  CAH  CAF  118.43  3.000
 PXC  CAP  CAH  CAF  122.04  3.000
 PXC  HAI  CAI  CAQ  118.49  3.000
 PXC  HAI  CAI  CAE  121.95  3.000
 PXC  CAQ  CAI  CAE  119.56  3.000
 PXC  HAJ  CAJ  CAR  118.51  3.000
 PXC  HAJ  CAJ  CAF  121.93  3.000
 PXC  CAR  CAJ  CAF  119.56  3.000
 PXC  CAS  NAK  CAR  118.25  3.000
 PXC  CAT  NAL  CAQ  118.25  3.000
 PXC  CAO  CAM  OAC  115.94  3.000
 PXC  CAO  CAM  OAA  116.02  3.000
 PXC  OAC  CAM  OAA  127.99  3.000
 PXC  CAP  CAN  OAD  116.08  3.000
 PXC  CAP  CAN  OAB  115.85  3.000
 PXC  OAD  CAN  OAB  128.03  3.000
 PXC  CAS  CAO  CAM  121.62  3.000
 PXC  CAS  CAO  CAG  118.26  3.000
 PXC  CAM  CAO  CAG  120.10  3.000
 PXC  CAT  CAP  CAN  121.45  3.000
 PXC  CAT  CAP  CAH  118.26  3.000
 PXC  CAN  CAP  CAH  120.27  3.000
 PXC  CAS  CAQ  NAL  121.46  3.000
 PXC  CAS  CAQ  CAI  119.47  3.000
 PXC  NAL  CAQ  CAI  119.07  3.000
 PXC  CAT  CAR  NAK  121.45  3.000
 PXC  CAT  CAR  CAJ  119.43  3.000
 PXC  NAK  CAR  CAJ  119.11  3.000
 PXC  CAQ  CAS  CAO  119.69  3.000
 PXC  CAQ  CAS  NAK  120.24  3.000
 PXC  CAO  CAS  NAK  119.99  3.000
 PXC  CAR  CAT  CAP  119.75  3.000
 PXC  CAR  CAT  NAL  120.26  3.000
 PXC  CAP  CAT  NAL  119.92  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  Var_01    CAG  CAO  CAM  OAA  -53.79  30.0  2
 PXC  Var_02    CAH  CAP  CAN  OAB  122.91  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
 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-3  OAB  0.020
 PXC  plan-3  OAD  0.020
 PXC  plan-3  CAN  0.020
 PXC  plan-3  CAP  0.020

