# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 10:29:31 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 2-aminophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccc1O
#
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
 2AF  2AF  '2-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 PERFECT
;

data_comp_2AF
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
 2AF  N    N  NH2   0  -0.900   1.2876  -0.2280   1.7654
 2AF  O    O  OH1   0  -0.648  -1.4755  -0.2020   1.6067
 2AF  C1   C  CR6   0   0.269   0.6611  -0.0963   0.5237
 2AF  C2   C  CR6   0   0.233  -0.7424  -0.0993   0.4696
 2AF  C3   C  CR16  0  -0.327  -1.3976   0.0042  -0.7475
 2AF  C4   C  CR16  0  -0.240  -0.6775   0.0880  -1.9352
 2AF  C5   C  CR16  0  -0.271   0.7074   0.0559  -1.8934
 2AF  C6   C  CR16  0  -0.389   1.3670  -0.0296  -0.6741
 2AF  HN1  H  HNH2  0   0.367   2.2948  -0.2137   1.6981
 2AF  HN2  H  HNH2  0   0.378   1.0034   0.4698   2.4406
 2AF  HO   H  HOH1  0   0.477  -0.9525  -0.6509   2.2837
 2AF  H3   H  HCR6  0   0.265  -2.4810   0.0029  -0.7558
 2AF  H4   H  HCR6  0   0.248  -1.2084   0.1615  -2.8749
 2AF  H5   H  HCR6  0   0.264   1.2868   0.1105  -2.8062
 2AF  H6   H  HCR6  0   0.277   2.4505  -0.0291  -0.6440

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
 2AF  N   C1   single    1.397  0.020  1.397
 2AF  N   HN1  single    0.890  0.020  1.040
 2AF  N   HN2  single    0.890  0.020  1.040
 2AF  O   C2   single    1.357  0.020  1.357
 2AF  O   HO   single    0.850  0.020  0.980
 2AF  C1  C2   aromatic  1.405  0.020  1.405
 2AF  C1  C6   aromatic  1.392  0.020  1.392
 2AF  C2  C3   aromatic  1.386  0.020  1.386
 2AF  C3  C4   aromatic  1.392  0.020  1.392
 2AF  C3  H3   single    0.930  0.020  1.080
 2AF  C4  C5   aromatic  1.386  0.020  1.386
 2AF  C4  H4   single    0.930  0.020  1.080
 2AF  C5  C6   aromatic  1.389  0.020  1.389
 2AF  C5  H5   single    0.930  0.020  1.080
 2AF  C6  H6   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
 2AF  HN2  N   HN1  108.36  3.000
 2AF  HN2  N   C1   113.71  3.000
 2AF  HN1  N   C1   112.76  3.000
 2AF  HO   O   C2   109.26  3.000
 2AF  C6   C1  C2   118.27  3.000
 2AF  C6   C1  N    122.82  3.000
 2AF  C2   C1  N    118.83  3.000
 2AF  C3   C2  C1   120.40  3.000
 2AF  C3   C2  O    119.08  3.000
 2AF  C1   C2  O    120.51  3.000
 2AF  H3   C3  C4   120.73  3.000
 2AF  H3   C3  C2   118.65  3.000
 2AF  C4   C3  C2   120.62  3.000
 2AF  H4   C4  C5   121.22  3.000
 2AF  H4   C4  C3   119.44  3.000
 2AF  C5   C4  C3   119.33  3.000
 2AF  H5   C5  C6   119.29  3.000
 2AF  H5   C5  C4   120.54  3.000
 2AF  C6   C5  C4   120.17  3.000
 2AF  H6   C6  C5   119.94  3.000
 2AF  H6   C6  C1   118.88  3.000
 2AF  C5   C6  C1   121.17  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
 2AF  CONST_01  C4   C3  C2  C1    0.00  0.0  0
 2AF  CONST_02  C4   C5  C6  C1    0.00  0.0  0
 2AF  CONST_03  C5   C6  C1  C2    0.00  0.0  0
 2AF  CONST_04  C5   C4  C3  C2    0.00  0.0  0
 2AF  CONST_05  C6   C1  C2  C3    0.00  0.0  0
 2AF  CONST_06  C6   C5  C4  C3    0.00  0.0  0
 2AF  CONST_07  C3   C2  C1  N   180.00  0.0  0
 2AF  CONST_08  C5   C6  C1  N   180.00  0.0  0
 2AF  CONST_09  C6   C1  C2  O   180.00  0.0  0
 2AF  CONST_10  C4   C3  C2  O   180.00  0.0  0
 2AF  CONST_11  H3   C3  C2  C1  180.00  0.0  0
 2AF  CONST_12  H5   C5  C6  C1  180.00  0.0  0
 2AF  CONST_13  H6   C6  C1  C2  180.00  0.0  0
 2AF  CONST_14  H4   C4  C3  C2  180.00  0.0  0
 2AF  CONST_15  HN1  N   C1  C2  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
 2AF  plan-1  N    0.020
 2AF  plan-1  O    0.020
 2AF  plan-1  C1   0.020
 2AF  plan-1  C2   0.020
 2AF  plan-1  C3   0.020
 2AF  plan-1  C4   0.020
 2AF  plan-1  C5   0.020
 2AF  plan-1  C6   0.020
 2AF  plan-1  H3   0.020
 2AF  plan-1  H4   0.020
 2AF  plan-1  H5   0.020
 2AF  plan-1  H6   0.020
 2AF  plan-2  N    0.020
 2AF  plan-2  C1   0.020
 2AF  plan-2  HN1  0.020
 2AF  plan-2  HN2  0.020

