# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 05:10:00 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: pyrimidin-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ncccn1
#
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
 71O  71O  'pyrimidin-2-ol           '  ligand  11  7  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_71O
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
 71O  CAB  C  CR16  0   0.033   1.0086   1.1591   0.0730
 71O  CAC  C  CR16  0  -0.327   1.8172   0.0431  -0.0470
 71O  CAD  C  CR16  0  -0.051   1.1658  -1.1790  -0.0736
 71O  CAF  C  CR6   0   0.533  -0.8231  -0.1503   0.1086
 71O  NAA  N  N     0  -0.455  -0.3132   1.0702   0.1391
 71O  NAE  N  N     0  -0.406  -0.1531  -1.2870   0.0068
 71O  OAG  O  OH1   0  -0.647  -2.1479  -0.2761   0.1457
 71O  HAB  H  HCR6  0   0.298   1.4328   2.1562   0.0977
 71O  HAC  H  HCR6  0   0.252   2.8922   0.1192  -0.1075
 71O  HAD  H  HCR6  0   0.278   1.7274  -2.1016  -0.1677
 71O  HAG  H  HOH1  0   0.493  -2.5427   0.5388   0.4819

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
 71O  OAG  CAF  single    1.331  0.020  1.331
 71O  NAA  CAF  aromatic  1.323  0.020  1.323
 71O  NAA  CAB  aromatic  1.326  0.020  1.326
 71O  CAF  NAE  aromatic  1.323  0.020  1.323
 71O  CAB  CAC  aromatic  1.383  0.020  1.383
 71O  NAE  CAD  aromatic  1.326  0.020  1.326
 71O  CAC  CAD  aromatic  1.385  0.020  1.385
 71O  CAB  HAB  single    0.930  0.020  1.080
 71O  CAC  HAC  single    0.930  0.020  1.080
 71O  CAD  HAD  single    0.930  0.020  1.080
 71O  OAG  HAG  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
 71O  HAB  CAB  NAA  116.78  3.000
 71O  HAB  CAB  CAC  121.02  3.000
 71O  NAA  CAB  CAC  122.19  3.000
 71O  HAC  CAC  CAD  121.97  3.000
 71O  HAC  CAC  CAB  122.02  3.000
 71O  CAD  CAC  CAB  116.01  3.000
 71O  HAD  CAD  NAE  116.83  3.000
 71O  HAD  CAD  CAC  120.59  3.000
 71O  NAE  CAD  CAC  122.58  3.000
 71O  OAG  CAF  NAE  115.13  3.000
 71O  NAE  CAF  NAA  126.80  3.000
 71O  OAG  CAF  NAA  118.04  3.000
 71O  CAF  NAA  CAB  116.40  3.000
 71O  CAF  NAE  CAD  116.00  3.000
 71O  HAG  OAG  CAF  109.67  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
 71O  CONST_01  NAE  CAF  NAA  CAB    0.00  0.0  0
 71O  CONST_02  NAE  CAD  CAC  CAB    0.00  0.0  0
 71O  CONST_03  CAF  NAA  CAB  CAC    0.00  0.0  0
 71O  CONST_04  CAF  NAE  CAD  CAC    0.00  0.0  0
 71O  CONST_05  NAA  CAF  NAE  CAD    0.00  0.0  0
 71O  CONST_06  NAA  CAB  CAC  CAD    0.00  0.0  0
 71O  CONST_07  OAG  CAF  NAA  CAB  180.00  0.0  0
 71O  CONST_08  OAG  CAF  NAE  CAD  180.00  0.0  0
 71O  CONST_09  HAD  CAD  CAC  CAB  180.00  0.0  0
 71O  CONST_10  HAB  CAB  CAC  CAD  180.00  0.0  0
 71O  CONST_11  HAC  CAC  CAB  NAA  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
 71O  plan-1  CAB  0.020
 71O  plan-1  CAC  0.020
 71O  plan-1  CAD  0.020
 71O  plan-1  CAF  0.020
 71O  plan-1  NAA  0.020
 71O  plan-1  NAE  0.020
 71O  plan-1  OAG  0.020
 71O  plan-1  HAB  0.020
 71O  plan-1  HAC  0.020
 71O  plan-1  HAD  0.020

