# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 05:13:50 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 1-methyl-3-oxidanyl-pyridin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C=CC=C(O)C1=O
#
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
 GQV  GQV  1-methyl-3-oxidanyl-pyridin-2-one  ligand  16  9  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GQV
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
 GQV  C4  C  CR6   0   0.167  -1.2034  -0.0447  -0.0371
 GQV  C5  C  CR6   0   0.519   0.0658  -0.7521  -0.0522
 GQV  O1  O  O     0  -0.515   0.1588  -1.9759  -0.0975
 GQV  N   N  NR6   0  -0.499   1.1834   0.0507  -0.0122
 GQV  C   C  CH3   0  -0.519   2.4747  -0.6218  -0.0277
 GQV  O   O  OH1   0  -0.617  -2.2682  -0.8644  -0.0785
 GQV  C3  C  CR16  0  -0.274  -1.2546   1.3118   0.0153
 GQV  C2  C  CR16  0  -0.381  -0.0556   2.0649   0.0538
 GQV  C1  C  CR16  0   0.011   1.1284   1.4133   0.0389
 GQV  H1  H  HCH3  0   0.259   2.5885  -1.2132  -0.9340
 GQV  H2  H  HCH3  0   0.256   3.2616   0.1248   0.0063
 GQV  H3  H  HCH3  0   0.259   2.5761  -1.2801   0.8328
 GQV  H4  H  HOH1  0   0.475  -3.0824  -0.3485  -0.0651
 GQV  H5  H  HCR6  0   0.284  -2.2096   1.8250   0.0266
 GQV  H6  H  HCR6  0   0.275  -0.0795   3.1430   0.0941
 GQV  H7  H  HCR6  0   0.299   2.0772   1.9277   0.0670

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
 GQV  C   N   single  1.456  0.020  1.456
 GQV  O1  C5  double  1.228  0.020  1.228
 GQV  N   C5  single  1.377  0.020  1.377
 GQV  N   C1  single  1.365  0.020  1.365
 GQV  C5  C4  single  1.453  0.020  1.453
 GQV  C1  C2  double  1.352  0.020  1.352
 GQV  C2  C3  single  1.416  0.020  1.416
 GQV  C4  O   single  1.344  0.020  1.344
 GQV  C4  C3  double  1.359  0.020  1.359
 GQV  C   H1  single  0.970  0.020  1.090
 GQV  C   H2  single  0.970  0.020  1.090
 GQV  C   H3  single  0.970  0.020  1.090
 GQV  O   H4  single  0.850  0.020  0.980
 GQV  C3  H5  single  0.930  0.020  1.080
 GQV  C2  H6  single  0.930  0.020  1.080
 GQV  C1  H7  single  0.930  0.020  1.080

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
 GQV  C3  C4  O   125.46  3.000
 GQV  C3  C4  C5  121.30  3.000
 GQV  O   C4  C5  113.25  3.000
 GQV  N   C5  O1  121.38  3.000
 GQV  N   C5  C4  115.15  3.000
 GQV  O1  C5  C4  123.48  3.000
 GQV  C1  N   C   119.82  3.000
 GQV  C1  N   C5  123.41  3.000
 GQV  C   N   C5  116.77  3.000
 GQV  H3  C   H2  108.89  3.000
 GQV  H3  C   H1  108.66  3.000
 GQV  H2  C   H1  108.91  3.000
 GQV  H3  C   N   110.71  3.000
 GQV  H2  C   N   108.97  3.000
 GQV  H1  C   N   110.65  3.000
 GQV  H4  O   C4  110.01  3.000
 GQV  H5  C3  C2  119.58  3.000
 GQV  H5  C3  C4  120.42  3.000
 GQV  C2  C3  C4  120.00  3.000
 GQV  H6  C2  C1  120.09  3.000
 GQV  H6  C2  C3  120.90  3.000
 GQV  C1  C2  C3  119.01  3.000
 GQV  H7  C1  C2  122.67  3.000
 GQV  H7  C1  N   116.19  3.000
 GQV  C2  C1  N   121.13  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
 GQV  CONST_01  C1  N  C5  C4    0.00   0.0  0
 GQV  CONST_02  C   N  C5  C4  180.00   0.0  0
 GQV  CONST_03  C1  N  C5  O1  180.00   0.0  0
 GQV  CONST_04  C   N  C5  O1    0.00   0.0  0
 GQV  Var_01    H1  C  N   C5   60.21  30.0  3

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
 GQV  plan-1  C4  0.020
 GQV  plan-1  C5  0.020
 GQV  plan-1  O1  0.020
 GQV  plan-1  N   0.020
 GQV  plan-1  C   0.020
 GQV  plan-1  O   0.020
 GQV  plan-1  C3  0.020
 GQV  plan-1  C2  0.020
 GQV  plan-1  C1  0.020
 GQV  plan-1  H5  0.020
 GQV  plan-1  H6  0.020
 GQV  plan-1  H7  0.020

