# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 01:59:33 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 4-aminophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(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
 4NL  4NL  '4-aminophenol            '  ligand  15  8  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4NL
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
 4NL  C2  C  CR16  0  -0.310   2.8733  -1.6607   0.6181
 4NL  C6  C  CR16  0  -0.309   0.7954  -0.4844   0.5629
 4NL  C3  C  CR16  0  -0.329   2.8632  -1.6210   2.0037
 4NL  C4  C  CR6   0   0.319   1.8159  -1.0106   2.6860
 4NL  C5  C  CR16  0  -0.373   0.7837  -0.4404   1.9500
 4NL  C1  C  CR6   0   0.267   1.8388  -1.0968  -0.1336
 4NL  N1  N  NH2   0  -0.862   1.8181  -1.1943  -1.5211
 4NL  O1  O  OH1   0  -0.647   1.8533  -0.9968   4.0427
 4NL  H2  H  HCR6  0   0.257   3.6802  -2.0667   2.5581
 4NL  H6  H  HNH2  0   0.371   1.3334  -0.4400  -1.9824
 4NL  H3  H  HCR6  0   0.265  -0.0442   0.0448   2.4549
 4NL  H5  H  HOH1  0   0.468   1.0549  -0.5861   4.3910
 4NL  H4  H  HCR6  0   0.257  -0.0254  -0.0348   0.0164
 4NL  H1  H  HCR6  0   0.255   3.7031  -2.1405   0.1124
 4NL  H7  H  HNH2  0   0.371   2.7253  -1.3309  -1.9393

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
 4NL  C2  C3  aromatic  1.386  0.020  1.386
 4NL  C2  H1  single    0.930  0.020  1.080
 4NL  C2  C1  aromatic  1.398  0.020  1.398
 4NL  C6  C5  aromatic  1.388  0.020  1.388
 4NL  C6  C1  aromatic  1.396  0.020  1.396
 4NL  C6  H4  single    0.930  0.020  1.080
 4NL  C3  H2  single    0.930  0.020  1.080
 4NL  C3  C4  aromatic  1.391  0.020  1.391
 4NL  C4  O1  single    1.357  0.020  1.357
 4NL  C4  C5  aromatic  1.390  0.020  1.390
 4NL  C5  H3  single    0.930  0.020  1.080
 4NL  C1  N1  single    1.391  0.020  1.391
 4NL  N1  H7  single    0.890  0.020  1.040
 4NL  N1  H6  single    0.890  0.020  1.040
 4NL  O1  H5  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
 4NL  H1  C2  C1  119.63  3.000
 4NL  C1  C2  C3  121.37  3.000
 4NL  H1  C2  C3  118.99  3.000
 4NL  H4  C6  C1  119.77  3.000
 4NL  H4  C6  C5  118.98  3.000
 4NL  C1  C6  C5  121.26  3.000
 4NL  H2  C3  C4  119.83  3.000
 4NL  C4  C3  C2  120.55  3.000
 4NL  H2  C3  C2  119.62  3.000
 4NL  O1  C4  C5  123.06  3.000
 4NL  C5  C4  C3  118.65  3.000
 4NL  O1  C4  C3  118.29  3.000
 4NL  H3  C5  C4  120.26  3.000
 4NL  H3  C5  C6  119.08  3.000
 4NL  C4  C5  C6  120.66  3.000
 4NL  N1  C1  C6  121.15  3.000
 4NL  N1  C1  C2  121.27  3.000
 4NL  C6  C1  C2  117.51  3.000
 4NL  H7  N1  H6  110.13  3.000
 4NL  H6  N1  C1  114.27  3.000
 4NL  H7  N1  C1  114.19  3.000
 4NL  H5  O1  C4  110.06  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
 4NL  CONST_01  C5  C4  C3  C2    0.00  0.0  0
 4NL  CONST_02  C5  C6  C1  C2    0.00  0.0  0
 4NL  CONST_03  C3  C4  C5  C6    0.00  0.0  0
 4NL  CONST_04  C3  C2  C1  C6    0.00  0.0  0
 4NL  CONST_05  C1  C2  C3  C4    0.00  0.0  0
 4NL  CONST_06  C1  C6  C5  C4    0.00  0.0  0
 4NL  CONST_07  O1  C4  C3  C2  180.00  0.0  0
 4NL  CONST_08  O1  C4  C5  C6  180.00  0.0  0
 4NL  CONST_09  N1  C1  C2  C3  180.00  0.0  0
 4NL  CONST_10  N1  C1  C6  C5  180.00  0.0  0
 4NL  CONST_11  H4  C6  C1  C2  180.00  0.0  0
 4NL  CONST_12  H1  C2  C1  C6  180.00  0.0  0
 4NL  CONST_13  H3  C5  C4  C3  180.00  0.0  0
 4NL  CONST_14  H2  C3  C4  C5  180.00  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
 4NL  plan-1  C2  0.020
 4NL  plan-1  C6  0.020
 4NL  plan-1  C3  0.020
 4NL  plan-1  C4  0.020
 4NL  plan-1  C5  0.020
 4NL  plan-1  C1  0.020
 4NL  plan-1  N1  0.020
 4NL  plan-1  O1  0.020
 4NL  plan-1  H2  0.020
 4NL  plan-1  H3  0.020
 4NL  plan-1  H4  0.020
 4NL  plan-1  H1  0.020
 4NL  plan-2  C1  0.020
 4NL  plan-2  N1  0.020
 4NL  plan-2  H6  0.020
 4NL  plan-2  H7  0.020

