# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 20:38:33 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: pyridin-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccncc1
#
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
 CQG  CQG  'pyridin-4-ol             '  ligand  12  7  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CQG
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
 CQG  C4  C  CR16  0  -0.400  -0.1542  -1.2361  -0.0115
 CQG  C3  C  CR16  0  -0.066   1.2177  -1.1094   0.1021
 CQG  C2  C  CR16  0  -0.064   1.1226   1.1502   0.0186
 CQG  C1  C  CR16  0  -0.442  -0.2568   1.1498  -0.1000
 CQG  C   C  CR6   0   0.434  -0.9190  -0.0756  -0.1148
 CQG  N   N  N     0  -0.425   1.8647   0.0531   0.1192
 CQG  H4  H  HCR6  0   0.277  -0.6194  -2.2131  -0.0198
 CQG  H3  H  HCR6  0   0.265   1.8272  -2.0027   0.1854
 CQG  H2  H  HCR6  0   0.265   1.6516   2.0970   0.0329
 CQG  H1  H  HCR6  0   0.285  -0.7967   2.0857  -0.1792
 CQG  H   H  HOH1  0   0.481  -2.6620   0.6725  -0.2948
 CQG  O   O  OH1   0  -0.611  -2.2453  -0.1944  -0.2221

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
 CQG  C2  N   aromatic  1.328  0.020  1.328
 CQG  C2  C1  aromatic  1.384  0.020  1.384
 CQG  N   C3  aromatic  1.331  0.020  1.331
 CQG  C1  C   aromatic  1.393  0.020  1.393
 CQG  C3  C4  aromatic  1.382  0.020  1.382
 CQG  C   C4  aromatic  1.394  0.020  1.394
 CQG  C   O   single    1.336  0.020  1.336
 CQG  C4  H4  single    0.930  0.020  1.080
 CQG  C3  H3  single    0.930  0.020  1.080
 CQG  C2  H2  single    0.930  0.020  1.080
 CQG  C1  H1  single    0.930  0.020  1.080
 CQG  O   H   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
 CQG  H4  C4  C   121.02  3.000
 CQG  H4  C4  C3  120.66  3.000
 CQG  C   C4  C3  118.32  3.000
 CQG  H3  C3  N   116.45  3.000
 CQG  H3  C3  C4  119.24  3.000
 CQG  N   C3  C4  124.31  3.000
 CQG  H2  C2  N   116.58  3.000
 CQG  H2  C2  C1  119.16  3.000
 CQG  N   C2  C1  124.26  3.000
 CQG  H1  C1  C   121.48  3.000
 CQG  H1  C1  C2  120.17  3.000
 CQG  C   C1  C2  118.34  3.000
 CQG  O   C   C1  123.44  3.000
 CQG  O   C   C4  118.47  3.000
 CQG  C1  C   C4  118.09  3.000
 CQG  C2  N   C3  116.68  3.000
 CQG  H   O   C   110.79  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
 CQG  CONST_01  C2  N   C3  C4    0.00  0.0  0
 CQG  CONST_02  C2  C1  C   C4    0.00  0.0  0
 CQG  CONST_03  C1  C2  N   C3    0.00  0.0  0
 CQG  CONST_04  C1  C   C4  C3    0.00  0.0  0
 CQG  CONST_05  N   C2  C1  C     0.00  0.0  0
 CQG  CONST_06  N   C3  C4  C     0.00  0.0  0
 CQG  CONST_07  O   C   C4  C3  180.00  0.0  0
 CQG  CONST_08  O   C   C1  C2  180.00  0.0  0
 CQG  CONST_09  H1  C1  C   C4  180.00  0.0  0
 CQG  CONST_10  H2  C2  N   C3  180.00  0.0  0
 CQG  CONST_11  H3  C3  N   C2  180.00  0.0  0
 CQG  CONST_12  H4  C4  C   C1  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
 CQG  plan-1  C4  0.020
 CQG  plan-1  C3  0.020
 CQG  plan-1  C2  0.020
 CQG  plan-1  C1  0.020
 CQG  plan-1  C   0.020
 CQG  plan-1  N   0.020
 CQG  plan-1  H4  0.020
 CQG  plan-1  H3  0.020
 CQG  plan-1  H2  0.020
 CQG  plan-1  H1  0.020
 CQG  plan-1  O   0.020

