# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 09:46:57 2021
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-methoxy-5-nitro-phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1O)[N+]([O-])=O
#
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
 L8Q  L8Q  '2-methoxy-5-nitro-phenol '  ligand  19  12  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L8Q
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
 L8Q  C1  C  CR6    0   0.356  -0.6772  -14.4767  -16.3621
 L8Q  O1  O  O     -1  -0.389  -3.7824  -11.0537  -14.7138
 L8Q  C2  C  CR16   0  -0.382  -2.0628  -14.4131  -16.2891
 L8Q  O2  O  O      0  -0.389  -1.8737  -10.1657  -14.3692
 L8Q  C3  C  CR16   0  -0.277  -2.6975  -13.2974  -15.7633
 L8Q  C4  C  CR6    0   0.243  -1.9278  -12.2438  -15.3107
 L8Q  C5  C  CR16   0  -0.412  -0.5344  -12.2800  -15.3715
 L8Q  C6  C  CR6    0   0.300   0.0936  -13.3889  -15.8933
 L8Q  N   N  N      1   0.325  -2.5726  -11.0744  -14.7601
 L8Q  C   C  CH3    0  -0.443  -0.6849  -16.6270  -17.3504
 L8Q  O   O  O2     0  -0.448   0.0190  -15.5020  -16.8505
 L8Q  H1  H  HCR6   0   0.301  -2.6711  -15.2332  -16.6436
 L8Q  H2  H  HCR6   0   0.296  -3.7758  -13.2724  -15.7175
 L8Q  H3  H  HOH1   0   0.482   1.8639  -12.7238  -15.6508
 L8Q  H4  H  HCR6   0   0.308   0.0576  -11.4477  -15.0141
 L8Q  H5  H  HCH3   0   0.268   0.0688  -17.3265  -17.7005
 L8Q  H6  H  HCH3   0   0.239  -1.2830  -17.1068  -16.5724
 L8Q  H7  H  HCH3   0   0.238  -1.3352  -16.3572  -18.1855
 L8Q  O3  O  OH1    0  -0.617   1.4264  -13.5123  -15.9920

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
 L8Q  C   O   single    1.418  0.020  1.418
 L8Q  O   C1  single    1.332  0.020  1.332
 L8Q  C1  C2  aromatic  1.389  0.020  1.389
 L8Q  C1  C6  aromatic  1.413  0.020  1.413
 L8Q  C2  C3  aromatic  1.387  0.020  1.387
 L8Q  O3  C6  single    1.342  0.020  1.342
 L8Q  C6  C5  aromatic  1.377  0.020  1.377
 L8Q  C3  C4  aromatic  1.381  0.020  1.381
 L8Q  C5  C4  aromatic  1.395  0.020  1.395
 L8Q  C4  N   single    1.444  0.020  1.444
 L8Q  N   O1  single    1.211  0.020  1.211
 L8Q  N   O2  double    1.211  0.020  1.211
 L8Q  C2  H1  single    0.930  0.020  1.080
 L8Q  C3  H2  single    0.930  0.020  1.080
 L8Q  O3  H3  single    0.850  0.020  0.980
 L8Q  C5  H4  single    0.930  0.020  1.080
 L8Q  C   H5  single    0.970  0.020  1.090
 L8Q  C   H6  single    0.970  0.020  1.090
 L8Q  C   H7  single    0.970  0.020  1.090

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
 L8Q  O   C1  C6  115.41  3.000
 L8Q  C6  C1  C2  119.43  3.000
 L8Q  O   C1  C2  125.16  3.000
 L8Q  H1  C2  C3  118.50  3.000
 L8Q  H1  C2  C1  120.63  3.000
 L8Q  C3  C2  C1  120.88  3.000
 L8Q  H2  C3  C4  121.68  3.000
 L8Q  H2  C3  C2  119.46  3.000
 L8Q  C4  C3  C2  118.87  3.000
 L8Q  N   C4  C5  118.91  3.000
 L8Q  N   C4  C3  119.59  3.000
 L8Q  C5  C4  C3  121.50  3.000
 L8Q  H4  C5  C6  119.68  3.000
 L8Q  H4  C5  C4  120.79  3.000
 L8Q  C6  C5  C4  119.53  3.000
 L8Q  C5  C6  O3  123.69  3.000
 L8Q  C5  C6  C1  119.79  3.000
 L8Q  O3  C6  C1  116.51  3.000
 L8Q  C4  N   O2  118.22  3.000
 L8Q  O2  N   O1  123.46  3.000
 L8Q  C4  N   O1  118.32  3.000
 L8Q  H7  C   H6  109.10  3.000
 L8Q  H7  C   H5  109.00  3.000
 L8Q  H6  C   H5  109.06  3.000
 L8Q  H7  C   O   111.66  3.000
 L8Q  H6  C   O   111.67  3.000
 L8Q  H5  C   O   106.26  3.000
 L8Q  C   O   C1  118.72  3.000
 L8Q  H3  O3  C6  110.45  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
 L8Q  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 L8Q  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 L8Q  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 L8Q  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 L8Q  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 L8Q  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 L8Q  CONST_07  O3  C6  C1  C2  180.00   0.0  0
 L8Q  CONST_08  N   C4  C3  C2  180.00   0.0  0
 L8Q  CONST_09  O   C1  C2  C3  180.00   0.0  0
 L8Q  CONST_10  C4  C5  C6  O3  180.00   0.0  0
 L8Q  CONST_11  O   C1  C6  C5  180.00   0.0  0
 L8Q  CONST_12  N   C4  C5  C6  180.00   0.0  0
 L8Q  CONST_13  H2  C3  C2  C1  180.00   0.0  0
 L8Q  CONST_14  H4  C5  C6  C1  180.00   0.0  0
 L8Q  CONST_15  H1  C2  C3  C4  180.00   0.0  0
 L8Q  CONST_16  C3  C4  N   O1    0.00   0.0  0
 L8Q  CONST_17  C5  C4  N   O1  180.00   0.0  0
 L8Q  CONST_18  C3  C4  N   O2  180.00   0.0  0
 L8Q  CONST_19  C5  C4  N   O2    0.00   0.0  0
 L8Q  Var_01    H5  C   O   C1  179.49  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
 L8Q  plan-1  C1  0.020
 L8Q  plan-1  C2  0.020
 L8Q  plan-1  C3  0.020
 L8Q  plan-1  C4  0.020
 L8Q  plan-1  C5  0.020
 L8Q  plan-1  C6  0.020
 L8Q  plan-1  N   0.020
 L8Q  plan-1  O   0.020
 L8Q  plan-1  H1  0.020
 L8Q  plan-1  H2  0.020
 L8Q  plan-1  H4  0.020
 L8Q  plan-1  O3  0.020
 L8Q  plan-2  O1  0.020
 L8Q  plan-2  O2  0.020
 L8Q  plan-2  C4  0.020
 L8Q  plan-2  N   0.020

