# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:06:23 2021
#   Inital geometry file: a 48 line input string
#   Ligand name: (4-methylpyridin-3-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccncc1CO
#
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
 WQ1  WQ1  (4-methylpyridin-3-yl)methanol  ligand  18  9  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WQ1
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
 WQ1  N1  N  N     0  -0.412  -6.9039  15.2064  -1.1617
 WQ1  C4  C  CH2   0  -0.242  -6.1567  14.3635   2.4183
 WQ1  C5  C  CR16  0  -0.102  -6.9967  14.8406   0.1117
 WQ1  C6  C  CR16  0  -0.063  -5.6986  15.5357  -1.6057
 WQ1  C7  C  CR16  0  -0.372  -4.5620  15.5100  -0.8121
 WQ1  C1  C  CH3   0  -0.729  -3.4438  15.0894   1.3967
 WQ1  C2  C  CR6   0   0.184  -4.6572  15.1262   0.5203
 WQ1  C3  C  CR6   0  -0.033  -5.9278  14.7772   0.9956
 WQ1  O1  O  OH1   0  -0.665  -5.9735  15.4882   3.2528
 WQ1  H1  H  HCH2  0   0.219  -7.1687  13.9508   2.5145
 WQ1  H2  H  HCH2  0   0.216  -5.4630  13.5554   2.6807
 WQ1  H3  H  HCR6  0   0.257  -7.9898  14.5758   0.4636
 WQ1  H4  H  HCR6  0   0.261  -5.6268  15.8351  -2.6459
 WQ1  H5  H  HCR6  0   0.263  -3.6054  15.7868  -1.2370
 WQ1  H6  H  HCH3  0   0.260  -3.4866  15.8730   2.1526
 WQ1  H7  H  HCH3  0   0.248  -3.3671  14.1399   1.9291
 WQ1  H8  H  HCH3  0   0.252  -2.5336  15.2251   0.8154
 WQ1  H9  H  HOH1  0   0.457  -5.9242  15.1768   4.1616

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
 WQ1  C6  N1  aromatic  1.326  0.020  1.326
 WQ1  C6  C7  aromatic  1.386  0.020  1.386
 WQ1  N1  C5  aromatic  1.328  0.020  1.328
 WQ1  C7  C2  aromatic  1.390  0.020  1.390
 WQ1  C5  C3  aromatic  1.388  0.020  1.388
 WQ1  C2  C3  aromatic  1.401  0.020  1.401
 WQ1  C2  C1  single    1.497  0.020  1.497
 WQ1  C3  C4  single    1.499  0.020  1.499
 WQ1  C4  O1  single    1.412  0.020  1.412
 WQ1  C4  H1  single    0.970  0.020  1.090
 WQ1  C4  H2  single    0.970  0.020  1.090
 WQ1  C5  H3  single    0.930  0.020  1.080
 WQ1  C6  H4  single    0.930  0.020  1.080
 WQ1  C7  H5  single    0.930  0.020  1.080
 WQ1  C1  H6  single    0.970  0.020  1.090
 WQ1  C1  H7  single    0.970  0.020  1.090
 WQ1  C1  H8  single    0.970  0.020  1.090
 WQ1  O1  H9  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
 WQ1  C6  N1  C5  116.93  3.000
 WQ1  H2  C4  H1  106.58  3.000
 WQ1  H2  C4  O1  111.30  3.000
 WQ1  H1  C4  O1  111.55  3.000
 WQ1  H2  C4  C3  109.49  3.000
 WQ1  H1  C4  C3  109.14  3.000
 WQ1  O1  C4  C3  108.73  3.000
 WQ1  H3  C5  C3  119.10  3.000
 WQ1  H3  C5  N1  116.20  3.000
 WQ1  C3  C5  N1  124.69  3.000
 WQ1  H4  C6  C7  119.98  3.000
 WQ1  H4  C6  N1  116.73  3.000
 WQ1  C7  C6  N1  123.29  3.000
 WQ1  H5  C7  C2  120.49  3.000
 WQ1  H5  C7  C6  119.67  3.000
 WQ1  C2  C7  C6  119.85  3.000
 WQ1  H8  C1  H7  108.07  3.000
 WQ1  H8  C1  H6  108.28  3.000
 WQ1  H7  C1  H6  106.86  3.000
 WQ1  H8  C1  C2  111.23  3.000
 WQ1  H7  C1  C2  111.34  3.000
 WQ1  H6  C1  C2  110.89  3.000
 WQ1  C3  C2  C1  122.03  3.000
 WQ1  C1  C2  C7  120.82  3.000
 WQ1  C3  C2  C7  117.14  3.000
 WQ1  C2  C3  C5  118.10  3.000
 WQ1  C2  C3  C4  121.96  3.000
 WQ1  C5  C3  C4  119.94  3.000
 WQ1  H9  O1  C4  107.88  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
 WQ1  CONST_01  C2  C7  C6  N1     0.00   0.0  0
 WQ1  CONST_02  C2  C3  C5  N1     0.00   0.0  0
 WQ1  CONST_03  C7  C6  N1  C5     0.00   0.0  0
 WQ1  CONST_04  C7  C2  C3  C5     0.00   0.0  0
 WQ1  CONST_05  C3  C5  N1  C6     0.00   0.0  0
 WQ1  CONST_06  C3  C2  C7  C6     0.00   0.0  0
 WQ1  CONST_07  C4  C3  C5  N1   180.00   0.0  0
 WQ1  CONST_08  C7  C2  C3  C4   180.00   0.0  0
 WQ1  CONST_09  C1  C2  C3  C5   180.00   0.0  0
 WQ1  CONST_10  C1  C2  C7  C6   180.00   0.0  0
 WQ1  CONST_11  H5  C7  C6  N1   180.00   0.0  0
 WQ1  CONST_12  H4  C6  N1  C5   180.00   0.0  0
 WQ1  CONST_13  H3  C5  N1  C6   180.00   0.0  0
 WQ1  Var_01    O1  C4  C3  C5  -109.90  30.0  2
 WQ1  Var_02    H6  C1  C2  C7   110.92  30.0  2

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
 WQ1  plan-1  N1  0.020
 WQ1  plan-1  C4  0.020
 WQ1  plan-1  C5  0.020
 WQ1  plan-1  C6  0.020
 WQ1  plan-1  C7  0.020
 WQ1  plan-1  C1  0.020
 WQ1  plan-1  C2  0.020
 WQ1  plan-1  C3  0.020
 WQ1  plan-1  H3  0.020
 WQ1  plan-1  H4  0.020
 WQ1  plan-1  H5  0.020

