# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 13:41:49 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 3-nitrophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(c1)[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
 ZCQ  ZCQ  '3-nitrophenol            '  ligand  15  10  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZCQ
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
 ZCQ  C1   C  CR6    0   0.383   1.8182  -0.3829  -0.1525
 ZCQ  C2   C  CR16   0  -0.413   0.4948  -0.8060  -0.1289
 ZCQ  C3   C  CR6    0   0.269  -0.5077   0.1486  -0.0364
 ZCQ  C4   C  CR16   0  -0.293  -0.2419   1.5057   0.0328
 ZCQ  C5   C  CR16   0  -0.239   1.0866   1.9052   0.0073
 ZCQ  C6   C  CR16   0  -0.312   2.1111   0.9798  -0.0842
 ZCQ  N1   N  N      1   0.329  -1.8935  -0.3030  -0.0117
 ZCQ  O1   O  OH1    0  -0.623   2.8471  -1.2398  -0.2401
 ZCQ  O2   O  O     -1  -0.377  -2.1064  -1.4918  -0.0538
 ZCQ  O3   O  O      0  -0.376  -2.7621   0.5343   0.0492
 ZCQ  H1O  H  HOH1   0   0.481   2.5345  -2.1511  -0.2775
 ZCQ  H21  H  HCR6   0   0.309   0.2581  -1.8604  -0.1821
 ZCQ  H41  H  HCR6   0   0.295  -1.0322   2.2369   0.1050
 ZCQ  H51  H  HCR6   0   0.280   1.3238   2.9588   0.0592
 ZCQ  H61  H  HCR6   0   0.285   3.1435   1.3053  -0.1030

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
 ZCQ  C1   C2   aromatic  1.389  0.020  1.389
 ZCQ  C1   C6   aromatic  1.396  0.020  1.396
 ZCQ  C1   O1   single    1.342  0.020  1.342
 ZCQ  C2   C3   aromatic  1.387  0.020  1.387
 ZCQ  C2   H21  single    0.930  0.020  1.080
 ZCQ  C3   C4   aromatic  1.385  0.020  1.385
 ZCQ  C3   N1   single    1.458  0.020  1.458
 ZCQ  C4   C5   aromatic  1.388  0.020  1.388
 ZCQ  C4   H41  single    0.930  0.020  1.080
 ZCQ  C5   C6   aromatic  1.384  0.020  1.384
 ZCQ  C5   H51  single    0.930  0.020  1.080
 ZCQ  C6   H61  single    0.930  0.020  1.080
 ZCQ  N1   O2   single    1.208  0.020  1.208
 ZCQ  N1   O3   double    1.208  0.020  1.208
 ZCQ  H1O  O1   single    0.850  0.020  0.980

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
 ZCQ  O1   C1  C6  117.76  3.000
 ZCQ  O1   C1  C2  122.48  3.000
 ZCQ  C6   C1  C2  119.76  3.000
 ZCQ  H21  C2  C3  121.04  3.000
 ZCQ  H21  C2  C1  120.28  3.000
 ZCQ  C3   C2  C1  118.68  3.000
 ZCQ  N1   C3  C4  119.03  3.000
 ZCQ  N1   C3  C2  118.36  3.000
 ZCQ  C4   C3  C2  122.61  3.000
 ZCQ  H41  C4  C5  120.49  3.000
 ZCQ  H41  C4  C3  121.80  3.000
 ZCQ  C5   C4  C3  117.72  3.000
 ZCQ  H51  C5  C6  119.50  3.000
 ZCQ  H51  C5  C4  119.33  3.000
 ZCQ  C6   C5  C4  121.18  3.000
 ZCQ  H61  C6  C5  120.41  3.000
 ZCQ  H61  C6  C1  119.53  3.000
 ZCQ  C5   C6  C1  120.06  3.000
 ZCQ  O3   N1  O2  123.84  3.000
 ZCQ  O3   N1  C3  118.01  3.000
 ZCQ  O2   N1  C3  118.14  3.000
 ZCQ  H1O  O1  C1  110.95  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
 ZCQ  CONST_01  C4   C3  C2  C1    0.00  0.0  0
 ZCQ  CONST_02  C4   C5  C6  C1    0.00  0.0  0
 ZCQ  CONST_03  C5   C6  C1  C2    0.00  0.0  0
 ZCQ  CONST_04  C5   C4  C3  C2    0.00  0.0  0
 ZCQ  CONST_05  C6   C1  C2  C3    0.00  0.0  0
 ZCQ  CONST_06  C6   C5  C4  C3    0.00  0.0  0
 ZCQ  CONST_07  N1   C3  C2  C1  180.00  0.0  0
 ZCQ  CONST_08  O1   C1  C2  C3  180.00  0.0  0
 ZCQ  CONST_09  N1   C3  C4  C5  180.00  0.0  0
 ZCQ  CONST_10  O1   C1  C6  C5  180.00  0.0  0
 ZCQ  CONST_11  H51  C5  C6  C1  180.00  0.0  0
 ZCQ  CONST_12  H61  C6  C1  C2  180.00  0.0  0
 ZCQ  CONST_13  H41  C4  C3  C2  180.00  0.0  0
 ZCQ  CONST_14  H21  C2  C3  C4  180.00  0.0  0
 ZCQ  CONST_15  O2   N1  C3  C2    0.00  0.0  0
 ZCQ  CONST_16  O3   N1  C3  C2  180.00  0.0  0
 ZCQ  CONST_17  O2   N1  C3  C4  180.00  0.0  0
 ZCQ  CONST_18  O3   N1  C3  C4    0.00  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
 ZCQ  plan-1  C1   0.020
 ZCQ  plan-1  C2   0.020
 ZCQ  plan-1  C3   0.020
 ZCQ  plan-1  C4   0.020
 ZCQ  plan-1  C5   0.020
 ZCQ  plan-1  C6   0.020
 ZCQ  plan-1  N1   0.020
 ZCQ  plan-1  O1   0.020
 ZCQ  plan-1  H21  0.020
 ZCQ  plan-1  H41  0.020
 ZCQ  plan-1  H51  0.020
 ZCQ  plan-1  H61  0.020
 ZCQ  plan-2  C3   0.020
 ZCQ  plan-2  N1   0.020
 ZCQ  plan-2  O2   0.020
 ZCQ  plan-2  O3   0.020

