# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 01:59:02 2021
#   Inital geometry file: a 53 line input string
#   Ligand name: 4-oxidanylbenzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(O)cc1
#
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
 P72  P72  4-oxidanylbenzenecarboximidamide  ligand  18  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_P72
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
 P72  N1  N  N     0  -0.657  14.6900  1.3990  19.4213
 P72  C2  C  CR16  0  -0.262  13.1740  3.7969  19.3625
 P72  C3  C  CR16  0  -0.325  12.5033  4.9790  19.1149
 P72  C4  C  CR6   0   0.354  13.2088  6.1810  19.0505
 P72  C6  C  CR16  0  -0.277  15.2460  4.9807  19.4959
 P72  N   N  NH2   0  -0.825  16.4632  2.5788  20.4265
 P72  C   C  C     0   0.331  15.2421  2.4817  19.8191
 P72  O   O  OH1   0  -0.626  12.5140  7.3051  18.8036
 P72  C1  C  CR6   0   0.023  14.5544  3.7736  19.5647
 P72  C5  C  CR16  0  -0.371  14.5878  6.1736  19.2407
 P72  H1  H  H     0   0.321  15.2424  0.5879  19.6860
 P72  H2  H  HCR6  0   0.256  12.6158  2.8714  19.4082
 P72  H3  H  HCR6  0   0.266  11.4298  4.9774  18.9733
 P72  H4  H  HCR6  0   0.260  16.3212  5.0089  19.6184
 P72  H5  H  HNH2  0   0.393  16.6254  3.3476  21.0560
 P72  H6  H  HNH2  0   0.389  16.9011  1.7199  20.7195
 P72  H7  H  HOH1  0   0.477  13.1018  8.0689  18.7837
 P72  H8  H  HCR6  0   0.274  15.1545  7.0960  19.1841

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
 P72  O   C4  single    1.344  0.020  1.344
 P72  C4  C3  aromatic  1.395  0.020  1.395
 P72  C4  C5  aromatic  1.392  0.020  1.392
 P72  C3  C2  aromatic  1.381  0.020  1.381
 P72  C5  C6  aromatic  1.386  0.020  1.386
 P72  C2  C1  aromatic  1.395  0.020  1.395
 P72  N1  C   double    1.279  0.020  1.279
 P72  C1  C6  aromatic  1.393  0.020  1.393
 P72  C1  C   single    1.485  0.020  1.485
 P72  C   N   single    1.367  0.020  1.367
 P72  N1  H1  single    0.890  0.020  1.040
 P72  C2  H2  single    0.930  0.020  1.080
 P72  C3  H3  single    0.930  0.020  1.080
 P72  C6  H4  single    0.930  0.020  1.080
 P72  N   H5  single    0.890  0.020  1.040
 P72  N   H6  single    0.890  0.020  1.040
 P72  O   H7  single    0.850  0.020  0.980
 P72  C5  H8  single    0.930  0.020  1.080

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
 P72  H1  N1  C   111.10  3.000
 P72  H2  C2  C1  119.35  3.000
 P72  H2  C2  C3  119.28  3.000
 P72  C1  C2  C3  121.37  3.000
 P72  H3  C3  C4  119.77  3.000
 P72  H3  C3  C2  120.23  3.000
 P72  C4  C3  C2  120.00  3.000
 P72  C5  C4  O   122.79  3.000
 P72  C5  C4  C3  119.34  3.000
 P72  O   C4  C3  117.87  3.000
 P72  H4  C6  C5  118.04  3.000
 P72  H4  C6  C1  120.67  3.000
 P72  C5  C6  C1  121.27  3.000
 P72  H6  N   H5  113.52  3.000
 P72  H6  N   C   117.17  3.000
 P72  H5  N   C   118.41  3.000
 P72  C1  C   N   115.33  3.000
 P72  N   C   N1  125.73  3.000
 P72  C1  C   N1  118.89  3.000
 P72  H7  O   C4  110.56  3.000
 P72  C   C1  C6  122.16  3.000
 P72  C   C1  C2  119.82  3.000
 P72  C6  C1  C2  118.01  3.000
 P72  H8  C5  C6  119.58  3.000
 P72  H8  C5  C4  120.41  3.000
 P72  C6  C5  C4  120.01  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
 P72  CONST_01  C5  C4  C3  C2    0.00   0.0  0
 P72  CONST_02  C5  C6  C1  C2    0.00   0.0  0
 P72  CONST_03  C6  C5  C4  C3    0.00   0.0  0
 P72  CONST_04  C6  C1  C2  C3    0.00   0.0  0
 P72  CONST_05  C1  C2  C3  C4    0.00   0.0  0
 P72  CONST_06  C1  C6  C5  C4    0.00   0.0  0
 P72  CONST_07  O   C4  C3  C2  180.00   0.0  0
 P72  CONST_08  C   C1  C2  C3  180.00   0.0  0
 P72  CONST_09  O   C4  C5  C6  180.00   0.0  0
 P72  CONST_10  C5  C6  C1  C   180.00   0.0  0
 P72  CONST_11  H4  C6  C1  C2  180.00   0.0  0
 P72  CONST_12  H8  C5  C4  C3  180.00   0.0  0
 P72  CONST_13  H2  C2  C3  C4  180.00   0.0  0
 P72  CONST_14  H3  C3  C2  C1  180.00   0.0  0
 P72  CONST_15  H1  N1  C   C1  180.00   0.0  0
 P72  CONST_17  H6  N   C   C1  180.00   0.0  0
 P72  Var_01    C2  C1  C   N1   23.16  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
 P72  plan-1  C2  0.020
 P72  plan-1  C3  0.020
 P72  plan-1  C4  0.020
 P72  plan-1  C6  0.020
 P72  plan-1  C   0.020
 P72  plan-1  O   0.020
 P72  plan-1  C1  0.020
 P72  plan-1  C5  0.020
 P72  plan-1  H2  0.020
 P72  plan-1  H3  0.020
 P72  plan-1  H4  0.020
 P72  plan-1  H8  0.020
 P72  plan-2  N1  0.020
 P72  plan-2  N   0.020
 P72  plan-2  C   0.020
 P72  plan-2  C1  0.020
 P72  plan-2  H1  0.020
 P72  plan-2  H5  0.020
 P72  plan-2  H6  0.020

