# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 23:38:13 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)C(=C(C)N1)c2ccccc2
#
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
 9WB  9WB  2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one  ligand  28  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9WB
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
 9WB  C10  C  CR6   0  -0.261   0.2186  -0.0158  -0.0062
 9WB  C21  C  CR16  0  -0.243  -3.3579   0.5901   1.0444
 9WB  C01  C  CH3   0  -0.731   4.4852   0.1681   0.0286
 9WB  C05  C  CR6   0   0.380   3.0019   0.0096   0.0338
 9WB  C06  C  CR16  0  -0.530   2.3616  -1.1758   0.1940
 9WB  C08  C  CR6   0   0.447   0.9232  -1.2772   0.1748
 9WB  O09  O  O     0  -0.506   0.3297  -2.3545   0.3122
 9WB  C11  C  CR6   0   0.362   0.9108   1.1500  -0.1662
 9WB  C12  C  CH3   0  -0.742   0.2848   2.4939  -0.3624
 9WB  N16  N  NR16  0  -0.693   2.2693   1.1371  -0.1454
 9WB  C18  C  CR6   0   0.068  -1.2598  -0.0336   0.0125
 9WB  C19  C  CR16  0  -0.292  -1.9690   0.6066   1.0267
 9WB  C23  C  CR16  0  -0.268  -4.0581  -0.0752   0.0478
 9WB  C25  C  CR16  0  -0.246  -3.3607  -0.7227  -0.9653
 9WB  C27  C  CR16  0  -0.287  -1.9737  -0.7064  -0.9789
 9WB  H02  H  HCH3  0   0.267   4.9719  -0.7729   0.2715
 9WB  H03  H  HCH3  0   0.268   4.8377   0.4921  -0.9518
 9WB  H04  H  HCH3  0   0.266   4.8020   0.9167   0.7561
 9WB  H07  H  HCR6  0   0.257   2.9468  -2.0742   0.3420
 9WB  H13  H  HCH3  0   0.272   0.1488   2.9999   0.5948
 9WB  H14  H  HCH3  0   0.265   0.9119   3.1305  -0.9868
 9WB  H15  H  HCH3  0   0.267  -0.6914   2.4098  -0.8326
 9WB  H17  H  HNR6  0   0.422   2.7566   2.0105  -0.2820
 9WB  H20  H  HCR6  0   0.248  -1.4285   1.1209   1.8124
 9WB  H24  H  HCR6  0   0.254  -5.1404  -0.0896   0.0588
 9WB  H26  H  HCR6  0   0.254  -3.8994  -1.2405  -1.7485
 9WB  H28  H  HCR6  0   0.245  -1.4401  -1.2040  -1.7787
 9WB  H22  H  HCR6  0   0.254  -3.8909   1.0944   1.8401

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
 9WB  C21  C23  aromatic  1.388  0.020  1.388
 9WB  C21  C19  aromatic  1.389  0.020  1.389
 9WB  C23  C25  aromatic  1.390  0.020  1.390
 9WB  C19  C18  aromatic  1.393  0.020  1.393
 9WB  C25  C27  aromatic  1.387  0.020  1.387
 9WB  C18  C27  aromatic  1.395  0.020  1.395
 9WB  C18  C10  single    1.479  0.020  1.479
 9WB  O09  C08  double    1.238  0.020  1.238
 9WB  C10  C08  single    1.456  0.020  1.456
 9WB  C10  C11  double    1.365  0.020  1.365
 9WB  C12  C11  single    1.495  0.020  1.495
 9WB  C08  C06  single    1.442  0.020  1.442
 9WB  C11  N16  single    1.359  0.020  1.359
 9WB  C06  C05  double    1.357  0.020  1.357
 9WB  N16  C05  single    1.357  0.020  1.357
 9WB  C05  C01  single    1.492  0.020  1.492
 9WB  C21  H22  single    0.930  0.020  1.080
 9WB  C01  H02  single    0.970  0.020  1.090
 9WB  C01  H03  single    0.970  0.020  1.090
 9WB  C01  H04  single    0.970  0.020  1.090
 9WB  C06  H07  single    0.930  0.020  1.080
 9WB  C12  H13  single    0.970  0.020  1.090
 9WB  C12  H14  single    0.970  0.020  1.090
 9WB  C12  H15  single    0.970  0.020  1.090
 9WB  N16  H17  single    0.860  0.020  1.020
 9WB  C19  H20  single    0.930  0.020  1.080
 9WB  C23  H24  single    0.930  0.020  1.080
 9WB  C25  H26  single    0.930  0.020  1.080
 9WB  C27  H28  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
 9WB  C18  C10  C11  121.25  3.000
 9WB  C11  C10  C08  120.60  3.000
 9WB  C18  C10  C08  118.15  3.000
 9WB  H22  C21  C23  120.19  3.000
 9WB  H22  C21  C19  119.75  3.000
 9WB  C23  C21  C19  120.06  3.000
 9WB  H04  C01  H03  107.55  3.000
 9WB  H04  C01  H02  108.36  3.000
 9WB  H03  C01  H02  108.25  3.000
 9WB  H04  C01  C05  111.06  3.000
 9WB  H03  C01  C05  110.85  3.000
 9WB  H02  C01  C05  110.64  3.000
 9WB  N16  C05  C06  119.13  3.000
 9WB  N16  C05  C01  116.63  3.000
 9WB  C06  C05  C01  124.23  3.000
 9WB  H07  C06  C08  118.87  3.000
 9WB  H07  C06  C05  119.08  3.000
 9WB  C08  C06  C05  122.05  3.000
 9WB  O09  C08  C06  122.55  3.000
 9WB  C06  C08  C10  115.05  3.000
 9WB  O09  C08  C10  122.40  3.000
 9WB  N16  C11  C12  115.41  3.000
 9WB  N16  C11  C10  119.80  3.000
 9WB  C12  C11  C10  124.79  3.000
 9WB  H15  C12  H14  108.30  3.000
 9WB  H15  C12  H13  107.66  3.000
 9WB  H14  C12  H13  107.66  3.000
 9WB  H15  C12  C11  111.30  3.000
 9WB  H14  C12  C11  111.05  3.000
 9WB  H13  C12  C11  110.72  3.000
 9WB  H17  N16  C11  118.18  3.000
 9WB  H17  N16  C05  118.45  3.000
 9WB  C11  N16  C05  123.36  3.000
 9WB  C27  C18  C19  118.59  3.000
 9WB  C27  C18  C10  120.57  3.000
 9WB  C19  C18  C10  120.84  3.000
 9WB  H20  C19  C18  119.47  3.000
 9WB  H20  C19  C21  119.68  3.000
 9WB  C18  C19  C21  120.85  3.000
 9WB  H24  C23  C25  120.19  3.000
 9WB  H24  C23  C21  120.23  3.000
 9WB  C25  C23  C21  119.58  3.000
 9WB  H26  C25  C27  119.74  3.000
 9WB  H26  C25  C23  120.03  3.000
 9WB  C27  C25  C23  120.22  3.000
 9WB  H28  C27  C25  119.64  3.000
 9WB  H28  C27  C18  119.65  3.000
 9WB  C25  C27  C18  120.70  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
 9WB  CONST_01  C27  C25  C23  C21    0.00   0.0  0
 9WB  CONST_02  C27  C18  C19  C21    0.00   0.0  0
 9WB  CONST_03  C23  C21  C19  C18    0.00   0.0  0
 9WB  CONST_04  C23  C25  C27  C18    0.00   0.0  0
 9WB  CONST_05  C25  C23  C21  C19    0.00   0.0  0
 9WB  CONST_06  C25  C27  C18  C19    0.00   0.0  0
 9WB  CONST_07  C21  C19  C18  C10  180.00   0.0  0
 9WB  CONST_08  C25  C27  C18  C10  180.00   0.0  0
 9WB  CONST_09  H20  C19  C18  C10    0.00   0.0  0
 9WB  CONST_10  H28  C27  C18  C10    0.00   0.0  0
 9WB  CONST_11  H26  C25  C23  C21  180.00   0.0  0
 9WB  CONST_12  H22  C21  C19  C18  180.00   0.0  0
 9WB  CONST_13  H24  C23  C21  C19  180.00   0.0  0
 9WB  Var_01    C19  C18  C10  C08  114.34  30.0  2
 9WB  Var_02    H13  C12  C11  C10   92.09  30.0  3
 9WB  Var_03    H02  C01  C05  C06   -5.82  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
 9WB  plan-1  C10  0.020
 9WB  plan-1  C01  0.020
 9WB  plan-1  C05  0.020
 9WB  plan-1  C06  0.020
 9WB  plan-1  C08  0.020
 9WB  plan-1  O09  0.020
 9WB  plan-1  C11  0.020
 9WB  plan-1  C12  0.020
 9WB  plan-1  N16  0.020
 9WB  plan-1  C18  0.020
 9WB  plan-1  H07  0.020
 9WB  plan-1  H17  0.020
 9WB  plan-2  C10  0.020
 9WB  plan-2  C21  0.020
 9WB  plan-2  C18  0.020
 9WB  plan-2  C19  0.020
 9WB  plan-2  C23  0.020
 9WB  plan-2  C25  0.020
 9WB  plan-2  C27  0.020
 9WB  plan-2  H20  0.020
 9WB  plan-2  H24  0.020
 9WB  plan-2  H26  0.020
 9WB  plan-2  H28  0.020
 9WB  plan-2  H22  0.020

