# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 10:07:13 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 3-aminophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(O)c1
#
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
 K5V  K5V  '3-aminophenol            '  ligand  15  8  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_K5V
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
 K5V  C2  C  CR6   0   0.334   1.1330   0.3831   0.1048
 K5V  C3  C  CR16  0  -0.396  -0.1003   1.0311   0.0846
 K5V  C4  C  CR6   0   0.322  -1.2960   0.3013   0.0315
 K5V  C5  C  CR16  0  -0.338  -1.2325  -1.0954   0.0106
 K5V  C6  C  CR16  0  -0.192   0.0032  -1.7233   0.0397
 K5V  C1  C  CR16  0  -0.415   1.1914  -1.0076   0.0850
 K5V  N4  N  NH2   0  -0.894  -2.5061   0.9630   0.0649
 K5V  O2  O  OH1   0  -0.646   2.2343   1.1658   0.1228
 K5V  H1  H  HCR6  0   0.258  -0.1562   2.1137   0.0886
 K5V  H2  H  HCR6  0   0.244  -2.1367  -1.6888  -0.0487
 K5V  H3  H  HCR6  0   0.246   0.0556  -2.8045   0.0453
 K5V  H4  H  HCR6  0   0.236   2.1349  -1.5387   0.1050
 K5V  H5  H  HNH2  0   0.375  -2.5014   1.9119  -0.2705
 K5V  H6  H  HNH2  0   0.390  -3.2912   0.4464  -0.2975
 K5V  H7  H  HOH1  0   0.477   3.0087   0.6629   0.3979

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
 K5V  C6  C5  aromatic  1.386  0.020  1.386
 K5V  C6  C1  aromatic  1.388  0.020  1.388
 K5V  C5  C4  aromatic  1.398  0.020  1.398
 K5V  C1  C2  aromatic  1.392  0.020  1.392
 K5V  C4  N4  single    1.380  0.020  1.380
 K5V  C4  C3  aromatic  1.402  0.020  1.402
 K5V  C2  C3  aromatic  1.393  0.020  1.393
 K5V  C2  O2  single    1.351  0.020  1.351
 K5V  C3  H1  single    0.930  0.020  1.080
 K5V  C5  H2  single    0.930  0.020  1.080
 K5V  C6  H3  single    0.930  0.020  1.080
 K5V  C1  H4  single    0.930  0.020  1.080
 K5V  N4  H5  single    0.890  0.020  1.040
 K5V  N4  H6  single    0.890  0.020  1.040
 K5V  O2  H7  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
 K5V  O2  C2  C1  123.00  3.000
 K5V  O2  C2  C3  116.89  3.000
 K5V  C1  C2  C3  120.10  3.000
 K5V  H1  C3  C4  118.43  3.000
 K5V  H1  C3  C2  120.67  3.000
 K5V  C4  C3  C2  120.89  3.000
 K5V  N4  C4  C5  121.28  3.000
 K5V  N4  C4  C3  119.84  3.000
 K5V  C5  C4  C3  118.81  3.000
 K5V  H2  C5  C6  119.81  3.000
 K5V  H2  C5  C4  120.67  3.000
 K5V  C6  C5  C4  119.51  3.000
 K5V  H3  C6  C1  118.26  3.000
 K5V  H3  C6  C5  119.71  3.000
 K5V  C1  C6  C5  122.02  3.000
 K5V  H4  C1  C6  119.58  3.000
 K5V  H4  C1  C2  121.75  3.000
 K5V  C6  C1  C2  118.67  3.000
 K5V  H6  N4  H5  111.55  3.000
 K5V  H6  N4  C4  115.41  3.000
 K5V  H5  N4  C4  116.11  3.000
 K5V  H7  O2  C2  110.89  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
 K5V  CONST_01  C5  C6  C1  C2    0.00  0.0  0
 K5V  CONST_02  C5  C4  C3  C2    0.00  0.0  0
 K5V  CONST_03  C6  C5  C4  C3    0.00  0.0  0
 K5V  CONST_04  C6  C1  C2  C3    0.00  0.0  0
 K5V  CONST_05  C1  C6  C5  C4    0.00  0.0  0
 K5V  CONST_06  C1  C2  C3  C4    0.00  0.0  0
 K5V  CONST_07  N4  C4  C3  C2  180.00  0.0  0
 K5V  CONST_08  O2  C2  C3  C4  180.00  0.0  0
 K5V  CONST_09  N4  C4  C5  C6  180.00  0.0  0
 K5V  CONST_10  O2  C2  C1  C6  180.00  0.0  0
 K5V  CONST_11  H3  C6  C1  C2  180.00  0.0  0
 K5V  CONST_12  H2  C5  C4  C3  180.00  0.0  0
 K5V  CONST_13  H4  C1  C2  C3  180.00  0.0  0
 K5V  CONST_14  H1  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
 K5V  plan-1  C2  0.020
 K5V  plan-1  C3  0.020
 K5V  plan-1  C4  0.020
 K5V  plan-1  C5  0.020
 K5V  plan-1  C6  0.020
 K5V  plan-1  C1  0.020
 K5V  plan-1  N4  0.020
 K5V  plan-1  O2  0.020
 K5V  plan-1  H1  0.020
 K5V  plan-1  H2  0.020
 K5V  plan-1  H3  0.020
 K5V  plan-1  H4  0.020
 K5V  plan-2  C4  0.020
 K5V  plan-2  N4  0.020
 K5V  plan-2  H5  0.020
 K5V  plan-2  H6  0.020

