# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 15:18:11 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 3-azanylphenazin-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc2nc3ccccc3nc2cc1O
#
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
 81U  81U  '3-azanylphenazin-2-ol    '  ligand  25  16  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_81U
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
 81U  OAB  O  OH1   0  -0.616  -3.9832   1.4632   0.1546
 81U  CAL  C  CR6   0   0.346  -2.8270   0.7880   0.0843
 81U  CAH  C  CR16  0  -0.432  -1.6486   1.4642   0.0399
 81U  CAP  C  CR66  0   0.228  -0.4158   0.7589   0.0127
 81U  NAJ  N  N     0  -0.436   0.7242   1.4299  -0.0233
 81U  CAN  C  CR66  0   0.213   1.8588   0.7262  -0.0220
 81U  CAF  C  CR16  0  -0.311   3.1067   1.4026  -0.0594
 81U  CAD  C  CR16  0  -0.255   4.2707   0.6934  -0.0571
 81U  CAC  C  CR16  0  -0.255   4.2541  -0.7256  -0.0170
 81U  CAE  C  CR16  0  -0.311   3.0741  -1.4068   0.0184
 81U  CAM  C  CR66  0   0.215   1.8419  -0.7006   0.0169
 81U  NAI  N  N     0  -0.438   0.6918  -1.3769   0.0532
 81U  CAO  C  CR66  0   0.229  -0.4333  -0.6785   0.0526
 81U  CAG  C  CR16  0  -0.409  -1.6822  -1.3528   0.0607
 81U  CAK  C  CR6   0   0.235  -2.8573  -0.6595   0.0558
 81U  NAA  N  NH2   0  -0.870  -4.1025  -1.2561   0.1035
 81U  H1   H  HOH1  0   0.475  -4.6881   0.8847   0.4763
 81U  H2   H  HCR6  0   0.273  -1.6329   2.5465   0.0582
 81U  H3   H  HCR6  0   0.263   3.1065   2.4846  -0.0889
 81U  H4   H  HCR6  0   0.266   5.2204   1.2110  -0.0860
 81U  H5   H  HCR6  0   0.266   5.1914  -1.2662  -0.0144
 81U  H6   H  HCR6  0   0.263   3.0485  -2.4885   0.0485
 81U  H7   H  HCR6  0   0.272  -1.6838  -2.4358   0.0487
 81U  H8   H  HNH2  0   0.393  -4.7561  -0.9471  -0.6039
 81U  H9   H  HNH2  0   0.396  -4.0737  -2.2649   0.1190

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
 81U  CAD  CAC  aromatic  1.420  0.020  1.420
 81U  CAD  CAF  aromatic  1.363  0.020  1.363
 81U  CAC  CAE  aromatic  1.363  0.020  1.363
 81U  CAF  CAN  aromatic  1.420  0.020  1.420
 81U  CAE  CAM  aromatic  1.420  0.020  1.420
 81U  CAN  CAM  aromatic  1.428  0.020  1.428
 81U  CAN  NAJ  aromatic  1.335  0.020  1.335
 81U  CAM  NAI  aromatic  1.335  0.020  1.335
 81U  NAJ  CAP  aromatic  1.323  0.020  1.323
 81U  NAI  CAO  aromatic  1.324  0.020  1.324
 81U  CAP  CAO  aromatic  1.438  0.020  1.438
 81U  CAP  CAH  aromatic  1.421  0.020  1.421
 81U  CAO  CAG  aromatic  1.419  0.020  1.419
 81U  CAH  CAL  aromatic  1.359  0.020  1.359
 81U  CAG  CAK  aromatic  1.364  0.020  1.364
 81U  CAL  CAK  aromatic  1.448  0.020  1.448
 81U  CAL  OAB  single    1.341  0.020  1.341
 81U  CAK  NAA  single    1.382  0.020  1.382
 81U  OAB  H1   single    0.850  0.020  0.980
 81U  CAH  H2   single    0.930  0.020  1.080
 81U  CAF  H3   single    0.930  0.020  1.080
 81U  CAD  H4   single    0.930  0.020  1.080
 81U  CAC  H5   single    0.930  0.020  1.080
 81U  CAE  H6   single    0.930  0.020  1.080
 81U  CAG  H7   single    0.930  0.020  1.080
 81U  NAA  H8   single    0.890  0.020  1.040
 81U  NAA  H9   single    0.890  0.020  1.040

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
 81U  H1   OAB  CAL  110.17  3.000
 81U  CAK  CAL  CAH  120.98  3.000
 81U  CAK  CAL  OAB  119.11  3.000
 81U  CAH  CAL  OAB  119.91  3.000
 81U  H2   CAH  CAP  118.95  3.000
 81U  H2   CAH  CAL  120.63  3.000
 81U  CAP  CAH  CAL  120.39  3.000
 81U  CAO  CAP  NAJ  121.21  3.000
 81U  CAO  CAP  CAH  119.02  3.000
 81U  NAJ  CAP  CAH  119.76  3.000
 81U  CAN  NAJ  CAP  117.70  3.000
 81U  CAM  CAN  CAF  119.16  3.000
 81U  CAM  CAN  NAJ  121.12  3.000
 81U  CAF  CAN  NAJ  119.72  3.000
 81U  H3   CAF  CAD  121.36  3.000
 81U  H3   CAF  CAN  118.46  3.000
 81U  CAD  CAF  CAN  120.18  3.000
 81U  H4   CAD  CAC  119.29  3.000
 81U  H4   CAD  CAF  120.04  3.000
 81U  CAC  CAD  CAF  120.67  3.000
 81U  H5   CAC  CAE  120.01  3.000
 81U  H5   CAC  CAD  119.30  3.000
 81U  CAE  CAC  CAD  120.69  3.000
 81U  H6   CAE  CAM  118.45  3.000
 81U  H6   CAE  CAC  121.38  3.000
 81U  CAM  CAE  CAC  120.18  3.000
 81U  NAI  CAM  CAE  119.72  3.000
 81U  NAI  CAM  CAN  121.15  3.000
 81U  CAE  CAM  CAN  119.13  3.000
 81U  CAO  NAI  CAM  117.71  3.000
 81U  CAG  CAO  NAI  119.80  3.000
 81U  CAG  CAO  CAP  119.06  3.000
 81U  NAI  CAO  CAP  121.12  3.000
 81U  H7   CAG  CAK  120.45  3.000
 81U  H7   CAG  CAO  118.45  3.000
 81U  CAK  CAG  CAO  121.09  3.000
 81U  NAA  CAK  CAG  123.83  3.000
 81U  NAA  CAK  CAL  116.73  3.000
 81U  CAG  CAK  CAL  119.33  3.000
 81U  H9   NAA  H8   109.54  3.000
 81U  H9   NAA  CAK  113.98  3.000
 81U  H8   NAA  CAK  115.24  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
 81U  CONST_01  NAJ  CAP  CAH  CAL  180.00  0.0  0
 81U  CONST_02  CAO  CAP  CAH  CAL    0.00  0.0  0
 81U  CONST_03  CAO  CAG  CAK  CAL    0.00  0.0  0
 81U  CONST_04  CAN  NAJ  CAP  CAH  180.00  0.0  0
 81U  CONST_05  NAI  CAO  CAP  CAH  180.00  0.0  0
 81U  CONST_06  CAG  CAO  CAP  CAH    0.00  0.0  0
 81U  CONST_07  CAG  CAK  CAL  CAH    0.00  0.0  0
 81U  CONST_08  CAF  CAN  NAJ  CAP  180.00  0.0  0
 81U  CONST_09  CAM  CAN  NAJ  CAP    0.00  0.0  0
 81U  CONST_10  CAM  NAI  CAO  CAP    0.00  0.0  0
 81U  CONST_11  CAK  CAG  CAO  CAP    0.00  0.0  0
 81U  CONST_12  CAK  CAL  CAH  CAP    0.00  0.0  0
 81U  CONST_13  CAD  CAF  CAN  NAJ  180.00  0.0  0
 81U  CONST_14  CAE  CAM  CAN  NAJ  180.00  0.0  0
 81U  CONST_15  NAI  CAM  CAN  NAJ    0.00  0.0  0
 81U  CONST_16  NAI  CAO  CAP  NAJ    0.00  0.0  0
 81U  CONST_17  CAG  CAO  CAP  NAJ  180.00  0.0  0
 81U  CONST_18  CAC  CAD  CAF  CAN    0.00  0.0  0
 81U  CONST_19  CAC  CAE  CAM  CAN    0.00  0.0  0
 81U  CONST_20  CAO  NAI  CAM  CAN    0.00  0.0  0
 81U  CONST_21  CAO  CAP  NAJ  CAN    0.00  0.0  0
 81U  CONST_22  CAE  CAC  CAD  CAF    0.00  0.0  0
 81U  CONST_23  CAE  CAM  CAN  CAF    0.00  0.0  0
 81U  CONST_24  NAI  CAM  CAN  CAF  180.00  0.0  0
 81U  CONST_25  CAM  CAE  CAC  CAD    0.00  0.0  0
 81U  CONST_26  CAM  CAN  CAF  CAD    0.00  0.0  0
 81U  CONST_27  NAI  CAM  CAE  CAC  180.00  0.0  0
 81U  CONST_28  CAO  NAI  CAM  CAE  180.00  0.0  0
 81U  CONST_29  CAG  CAO  NAI  CAM  180.00  0.0  0
 81U  CONST_30  CAK  CAG  CAO  NAI  180.00  0.0  0
 81U  CONST_31  CAP  CAH  CAL  OAB  180.00  0.0  0
 81U  CONST_32  CAG  CAK  CAL  OAB  180.00  0.0  0
 81U  CONST_33  NAA  CAK  CAL  CAH  180.00  0.0  0
 81U  CONST_34  NAA  CAK  CAG  CAO  180.00  0.0  0
 81U  CONST_35  H7   CAG  CAK  CAL  180.00  0.0  0
 81U  CONST_36  H3   CAF  CAN  NAJ    0.00  0.0  0
 81U  CONST_37  H2   CAH  CAP  NAJ    0.00  0.0  0
 81U  CONST_38  H4   CAD  CAF  CAN  180.00  0.0  0
 81U  CONST_39  H6   CAE  CAM  CAN  180.00  0.0  0
 81U  CONST_40  H5   CAC  CAD  CAF  180.00  0.0  0
 81U  CONST_42  H9   NAA  CAK  CAL  180.00  0.0  0

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
 81U  plan-1  OAB  0.020
 81U  plan-1  CAL  0.020
 81U  plan-1  CAH  0.020
 81U  plan-1  CAP  0.020
 81U  plan-1  NAJ  0.020
 81U  plan-1  CAN  0.020
 81U  plan-1  CAF  0.020
 81U  plan-1  CAD  0.020
 81U  plan-1  CAC  0.020
 81U  plan-1  CAE  0.020
 81U  plan-1  CAM  0.020
 81U  plan-1  NAI  0.020
 81U  plan-1  CAO  0.020
 81U  plan-1  CAG  0.020
 81U  plan-1  CAK  0.020
 81U  plan-1  NAA  0.020
 81U  plan-1  H2   0.020
 81U  plan-1  H3   0.020
 81U  plan-1  H4   0.020
 81U  plan-1  H5   0.020
 81U  plan-1  H6   0.020
 81U  plan-1  H7   0.020
 81U  plan-2  CAK  0.020
 81U  plan-2  NAA  0.020
 81U  plan-2  H8   0.020
 81U  plan-2  H9   0.020

