# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 03:47:01 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: (4-nitrophenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc(cc1)[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
 BPN  BPN  '(4-nitrophenyl)methanol  '  ligand  18  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BPN
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
 BPN  C1   C  CR6    0   0.104   0.0240   0.3665   1.6839
 BPN  C2   C  CR16   0  -0.277  -1.1823   0.2702   0.9954
 BPN  C3   C  CR16   0  -0.255  -1.2083   0.1232  -0.3800
 BPN  C4   C  CR6    0   0.241  -0.0029   0.0641  -1.0652
 BPN  C5   C  CR16   0  -0.253   1.2149   0.1525  -0.4075
 BPN  C6   C  CR16   0  -0.283   1.2158   0.3031   0.9686
 BPN  C7   C  CH2    0  -0.223   0.0362   0.4772   3.1818
 BPN  N1   N  N      1   0.331  -0.0173  -0.0917  -2.5117
 BPN  O1   O  OH1    0  -0.664  -0.0347  -0.8330   3.7032
 BPN  O4   O  O      0  -0.379   1.0425  -0.1961  -3.0831
 BPN  O5   O  O     -1  -0.379  -1.0885  -0.1101  -3.0709
 BPN  H2   H  HCR6   0   0.273  -2.1175   0.3209   1.5387
 BPN  H3   H  HCR6   0   0.298  -2.1531   0.0564  -0.8993
 BPN  H5   H  HCR6   0   0.298   2.1492   0.1089  -0.9478
 BPN  H6   H  HCR6   0   0.273   2.1616   0.3788   1.4901
 BPN  H71  H  HCH2   0   0.218  -0.8128   1.0888   3.5079
 BPN  H72  H  HCH2   0   0.217   0.9491   0.9927   3.5015
 BPN  HO1  H  HOH1   0   0.460  -0.0601  -0.7662   4.6629

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
 BPN  C1  C2   aromatic  1.392  0.020  1.392
 BPN  C1  C6   aromatic  1.391  0.020  1.391
 BPN  C1  C7   single    1.502  0.020  1.502
 BPN  C2  C3   aromatic  1.383  0.020  1.383
 BPN  C2  H2   single    0.930  0.020  1.080
 BPN  C3  C4   aromatic  1.388  0.020  1.388
 BPN  C3  H3   single    0.930  0.020  1.080
 BPN  C4  C5   aromatic  1.387  0.020  1.387
 BPN  C4  N1   single    1.455  0.020  1.455
 BPN  C5  C6   aromatic  1.384  0.020  1.384
 BPN  C5  H5   single    0.930  0.020  1.080
 BPN  C6  H6   single    0.930  0.020  1.080
 BPN  C7  O1   single    1.412  0.020  1.412
 BPN  C7  H71  single    0.970  0.020  1.090
 BPN  C7  H72  single    0.970  0.020  1.090
 BPN  N1  O4   double    1.209  0.020  1.209
 BPN  N1  O5   single    1.209  0.020  1.209
 BPN  O1  HO1  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
 BPN  C7   C1  C6   120.60  3.000
 BPN  C7   C1  C2   120.35  3.000
 BPN  C6   C1  C2   118.99  3.000
 BPN  H2   C2  C3   119.18  3.000
 BPN  H2   C2  C1   119.80  3.000
 BPN  C3   C2  C1   121.01  3.000
 BPN  H3   C3  C4   121.31  3.000
 BPN  H3   C3  C2   120.06  3.000
 BPN  C4   C3  C2   118.63  3.000
 BPN  N1   C4  C5   119.14  3.000
 BPN  N1   C4  C3   119.14  3.000
 BPN  C5   C4  C3   121.72  3.000
 BPN  H5   C5  C6   120.07  3.000
 BPN  H5   C5  C4   121.32  3.000
 BPN  C6   C5  C4   118.61  3.000
 BPN  H6   C6  C5   119.14  3.000
 BPN  H6   C6  C1   119.83  3.000
 BPN  C5   C6  C1   121.03  3.000
 BPN  H72  C7  H71  107.21  3.000
 BPN  H72  C7  O1   111.75  3.000
 BPN  H71  C7  O1   111.66  3.000
 BPN  H72  C7  C1   109.41  3.000
 BPN  H71  C7  C1   109.36  3.000
 BPN  O1   C7  C1   107.43  3.000
 BPN  O5   N1  O4   123.86  3.000
 BPN  O5   N1  C4   118.06  3.000
 BPN  O4   N1  C4   118.08  3.000
 BPN  HO1  O1  C7   107.77  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
 BPN  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 BPN  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 BPN  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 BPN  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 BPN  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 BPN  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 BPN  CONST_07  N1  C4  C3  C2  180.00   0.0  0
 BPN  CONST_08  C7  C1  C2  C3  180.00   0.0  0
 BPN  CONST_09  C7  C1  C6  C5  180.00   0.0  0
 BPN  CONST_10  N1  C4  C5  C6  180.00   0.0  0
 BPN  CONST_11  H3  C3  C2  C1  180.00   0.0  0
 BPN  CONST_12  H5  C5  C6  C1  180.00   0.0  0
 BPN  CONST_13  H6  C6  C1  C2  180.00   0.0  0
 BPN  CONST_14  H2  C2  C3  C4  180.00   0.0  0
 BPN  CONST_15  O4  N1  C4  C3  180.00   0.0  0
 BPN  CONST_16  O5  N1  C4  C3    0.00   0.0  0
 BPN  CONST_17  O4  N1  C4  C5    0.00   0.0  0
 BPN  CONST_18  O5  N1  C4  C5  180.00   0.0  0
 BPN  Var_01    O1  C7  C1  C2   84.68  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
 BPN  plan-1  C1  0.020
 BPN  plan-1  C2  0.020
 BPN  plan-1  C3  0.020
 BPN  plan-1  C4  0.020
 BPN  plan-1  C5  0.020
 BPN  plan-1  C6  0.020
 BPN  plan-1  C7  0.020
 BPN  plan-1  N1  0.020
 BPN  plan-1  H2  0.020
 BPN  plan-1  H3  0.020
 BPN  plan-1  H5  0.020
 BPN  plan-1  H6  0.020
 BPN  plan-2  C4  0.020
 BPN  plan-2  N1  0.020
 BPN  plan-2  O4  0.020
 BPN  plan-2  O5  0.020

