# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 03:34:50 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: pyridin-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccnc1
#
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
 71A  71A  'pyridin-3-ol             '  ligand  12  7  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_71A
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
 71A  C5  C  CR16  0  -0.306   1.1565   1.1433  -0.0068
 71A  C4  C  CR16  0  -0.097   1.8404  -0.0589   0.0784
 71A  C6  C  CR16  0  -0.287  -0.2249   1.1267  -0.1201
 71A  C2  C  CR16  0  -0.150  -0.0962  -1.2581  -0.0519
 71A  N3  N  N     0  -0.386   1.2221  -1.2348   0.0554
 71A  C1  C  CR6   0   0.284  -0.8735  -0.1020  -0.1418
 71A  H1  H  HCR6  0   0.275   1.6947   2.0811   0.0145
 71A  H2  H  HCR6  0   0.260   2.9204  -0.0744   0.1665
 71A  H3  H  HCR6  0   0.289  -0.7845   2.0526  -0.1903
 71A  H4  H  HCR6  0   0.266  -0.5775  -2.2313  -0.0716
 71A  H5  H  HOH1  0   0.478  -2.6347   0.6144  -0.3246
 71A  O1  O  OH1   0  -0.624  -2.2056  -0.2451  -0.2447

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
 71A  O1  C1  single    1.344  0.020  1.344
 71A  C1  C6  aromatic  1.390  0.020  1.390
 71A  C1  C2  aromatic  1.396  0.020  1.396
 71A  C6  C5  aromatic  1.386  0.020  1.386
 71A  C2  N3  aromatic  1.323  0.020  1.323
 71A  C5  C4  aromatic  1.386  0.020  1.386
 71A  N3  C4  aromatic  1.329  0.020  1.329
 71A  C5  H1  single    0.930  0.020  1.080
 71A  C4  H2  single    0.930  0.020  1.080
 71A  C6  H3  single    0.930  0.020  1.080
 71A  C2  H4  single    0.930  0.020  1.080
 71A  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
 71A  H1  C5  C6  120.53  3.000
 71A  H1  C5  C4  120.36  3.000
 71A  C6  C5  C4  119.11  3.000
 71A  H2  C4  N3  116.91  3.000
 71A  H2  C4  C5  120.61  3.000
 71A  N3  C4  C5  122.48  3.000
 71A  H3  C6  C1  120.88  3.000
 71A  H3  C6  C5  120.63  3.000
 71A  C1  C6  C5  118.49  3.000
 71A  H4  C2  C1  119.62  3.000
 71A  H4  C2  N3  117.32  3.000
 71A  C1  C2  N3  123.06  3.000
 71A  C2  N3  C4  118.73  3.000
 71A  O1  C1  C2  117.95  3.000
 71A  C2  C1  C6  118.13  3.000
 71A  O1  C1  C6  123.93  3.000
 71A  H5  O1  C1  110.65  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
 71A  CONST_01  C2  C1  C6  C5    0.00  0.0  0
 71A  CONST_02  C2  N3  C4  C5    0.00  0.0  0
 71A  CONST_03  C1  C6  C5  C4    0.00  0.0  0
 71A  CONST_04  C1  C2  N3  C4    0.00  0.0  0
 71A  CONST_05  N3  C2  C1  C6    0.00  0.0  0
 71A  CONST_06  N3  C4  C5  C6    0.00  0.0  0
 71A  CONST_07  O1  C1  C6  C5  180.00  0.0  0
 71A  CONST_08  O1  C1  C2  N3  180.00  0.0  0
 71A  CONST_09  H3  C6  C5  C4  180.00  0.0  0
 71A  CONST_10  H4  C2  N3  C4  180.00  0.0  0
 71A  CONST_11  H2  C4  C5  C6  180.00  0.0  0
 71A  CONST_12  H1  C5  C4  N3  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
 71A  plan-1  C5  0.020
 71A  plan-1  C4  0.020
 71A  plan-1  C6  0.020
 71A  plan-1  C2  0.020
 71A  plan-1  N3  0.020
 71A  plan-1  C1  0.020
 71A  plan-1  H1  0.020
 71A  plan-1  H2  0.020
 71A  plan-1  H3  0.020
 71A  plan-1  H4  0.020
 71A  plan-1  O1  0.020

