# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 02:58:28 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-[methyl(nitroso)amino]benzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(N=O)c1ccc(O)c(O)c1
#
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
 PQR  PQR  4-[methyl(nitroso)amino]benzene-1,2-diol  ligand  20  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PQR
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
 PQR  O5   O  OH1   0  -0.645  -3.5939   0.5061   0.1419
 PQR  C6   C  CR6   0   0.178  -2.2510   0.4255   0.1221
 PQR  C7   C  CR6   0   0.272  -1.5800  -0.7922  -0.0558
 PQR  O4   O  OH1   0  -0.638  -2.2850  -1.9538  -0.1909
 PQR  C8   C  CR16  0  -0.416  -0.1857  -0.8289  -0.0709
 PQR  C9   C  CR6   0   0.378   0.5428   0.3423   0.1224
 PQR  N2   N  NT    0  -0.293   1.9557   0.2971   0.1605
 PQR  N3   N  N     0   0.123   2.4800  -0.7146   0.7773
 PQR  O3   O  O     0  -0.453   3.6925  -0.7160   0.7720
 PQR  C10  C  CH3   0  -0.553   2.8027   1.3494  -0.4012
 PQR  C5   C  CR16  0  -0.231  -1.5075   1.5863   0.2642
 PQR  C4   C  CR16  0  -0.340  -0.1268   1.5530   0.2880
 PQR  H4   H  HCH3  0   0.300   3.3617   1.8706   0.3761
 PQR  H5   H  HCH3  0   0.279   3.5144   0.9248  -1.1091
 PQR  H6   H  HCH3  0   0.273   2.1772   2.0605  -0.9279
 PQR  H7   H  HCR6  0   0.276  -2.0385   2.5199   0.3954
 PQR  H2   H  HOH1  0   0.476  -3.9741  -0.3763   0.2134
 PQR  H15  H  HOH1  0   0.485  -2.7310  -1.9867  -1.0464
 PQR  H8   H  HCR6  0   0.253   0.4233   2.4696   0.4490
 PQR  H1   H  HCR6  0   0.277   0.3130  -1.7782  -0.2179

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
 PQR  O3   N3   double    1.212  0.020  1.212
 PQR  N3   N2   single    1.296  0.020  1.296
 PQR  N2   C10  single    1.463  0.020  1.463
 PQR  N2   C9   single    1.414  0.020  1.414
 PQR  C4   C9   aromatic  1.393  0.020  1.393
 PQR  C4   C5   aromatic  1.381  0.020  1.381
 PQR  C9   C8   aromatic  1.393  0.020  1.393
 PQR  C5   C6   aromatic  1.386  0.020  1.386
 PQR  C8   C7   aromatic  1.395  0.020  1.395
 PQR  C6   C7   aromatic  1.402  0.020  1.402
 PQR  C6   O5   single    1.345  0.020  1.345
 PQR  C7   O4   single    1.365  0.020  1.365
 PQR  C10  H4   single    0.970  0.020  1.090
 PQR  C10  H5   single    0.970  0.020  1.090
 PQR  C10  H6   single    0.970  0.020  1.090
 PQR  C5   H7   single    0.930  0.020  1.080
 PQR  O5   H2   single    0.850  0.020  0.980
 PQR  O4   H15  single    0.850  0.020  0.980
 PQR  C4   H8   single    0.930  0.020  1.080
 PQR  C8   H1   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
 PQR  H2   O5   C6  109.88  3.000
 PQR  C5   C6   C7  118.94  3.000
 PQR  C7   C6   O5  122.12  3.000
 PQR  C5   C6   O5  118.93  3.000
 PQR  C8   C7   O4  119.52  3.000
 PQR  O4   C7   C6  120.29  3.000
 PQR  C8   C7   C6  120.18  3.000
 PQR  H15  O4   C7  110.81  3.000
 PQR  H1   C8   C9  121.02  3.000
 PQR  H1   C8   C7  119.02  3.000
 PQR  C9   C8   C7  119.95  3.000
 PQR  C4   C9   N2  120.31  3.000
 PQR  C4   C9   C8  119.72  3.000
 PQR  N2   C9   C8  119.97  3.000
 PQR  C10  N2   N3  120.67  3.000
 PQR  C10  N2   C9  123.04  3.000
 PQR  N3   N2   C9  116.24  3.000
 PQR  O3   N3   N2  113.80  3.000
 PQR  H6   C10  H5  108.47  3.000
 PQR  H6   C10  H4  109.20  3.000
 PQR  H5   C10  H4  108.33  3.000
 PQR  H6   C10  N2  108.93  3.000
 PQR  H5   C10  N2  110.32  3.000
 PQR  H4   C10  N2  111.53  3.000
 PQR  H7   C5   C4  120.61  3.000
 PQR  H7   C5   C6  118.15  3.000
 PQR  C4   C5   C6  121.19  3.000
 PQR  H8   C4   C5  119.39  3.000
 PQR  H8   C4   C9  120.65  3.000
 PQR  C5   C4   C9  119.95  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
 PQR  CONST_01  C9  C4   C5  C6    0.00   0.0  0
 PQR  CONST_02  C9  C8   C7  C6    0.00   0.0  0
 PQR  CONST_03  C4  C9   C8  C7    0.00   0.0  0
 PQR  CONST_04  C4  C5   C6  C7    0.00   0.0  0
 PQR  CONST_05  C5  C4   C9  C8    0.00   0.0  0
 PQR  CONST_06  C5  C6   C7  C8    0.00   0.0  0
 PQR  CONST_07  C4  C5   C6  O5  180.00   0.0  0
 PQR  CONST_08  C8  C7   C6  O5  180.00   0.0  0
 PQR  CONST_09  N2  C9   C8  C7  180.00   0.0  0
 PQR  CONST_10  C9  C8   C7  O4  180.00   0.0  0
 PQR  CONST_11  C5  C6   C7  O4  180.00   0.0  0
 PQR  CONST_12  C5  C4   C9  N2  180.00   0.0  0
 PQR  CONST_13  H8  C4   C5  C6  180.00   0.0  0
 PQR  CONST_14  H1  C8   C7  C6  180.00   0.0  0
 PQR  CONST_15  H7  C5   C6  C7  180.00   0.0  0
 PQR  CONST_20  O3  N3   N2  C9  180.00   0.0  0
 PQR  Var_01    H4  C10  N2  C9  113.92  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
 PQR  plan-1  O5   0.020
 PQR  plan-1  C6   0.020
 PQR  plan-1  C7   0.020
 PQR  plan-1  O4   0.020
 PQR  plan-1  C8   0.020
 PQR  plan-1  C9   0.020
 PQR  plan-1  N2   0.020
 PQR  plan-1  C5   0.020
 PQR  plan-1  C4   0.020
 PQR  plan-1  H7   0.020
 PQR  plan-1  H8   0.020
 PQR  plan-1  H1   0.020
 PQR  plan-2  C9   0.020
 PQR  plan-2  N2   0.020
 PQR  plan-2  N3   0.020
 PQR  plan-2  C10  0.020
 PQR  plan-3  N2   0.020
 PQR  plan-3  N3   0.020
 PQR  plan-3  O3   0.020

