# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:15:01 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 3-methyl-1H-quinolin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=Cc2ccccc2NC1=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
 J5I  J5I  3-methyl-1H-quinolin-2-one  ligand  21  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J5I
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
 J5I  C01   C  CH3   0  -0.709   3.0984   1.3804   0.0015
 J5I  C05   C  CR6   0  -0.126   1.7600   0.7190  -0.0021
 J5I  C06   C  CR16  0  -0.192   0.5964   1.4039  -0.0324
 J5I  C08   C  CR66  0   0.038  -0.6790   0.7518  -0.0347
 J5I  C09   C  CR16  0  -0.323  -1.8951   1.4469  -0.0657
 J5I  C11   C  CR16  0  -0.262  -3.0937   0.7670  -0.0660
 J5I  C13   C  CR16  0  -0.261  -3.0961  -0.6314  -0.0344
 J5I  C15   C  CR16  0  -0.313  -1.9129  -1.3398  -0.0038
 J5I  C17   C  CR66  0   0.379  -0.6981  -0.6491  -0.0039
 J5I  N18   N  NR16  0  -0.750   0.4984  -1.3180   0.0260
 J5I  C20   C  CR6   0   0.513   1.7404  -0.7436   0.0301
 J5I  O21   O  O     0  -0.482   2.7527  -1.4335   0.0596
 J5I  H011  H  HCH3  0   0.247   3.6694   1.1170   0.8932
 J5I  H012  H  HCH3  0   0.247   3.6956   1.0735  -0.8586
 J5I  H013  H  HCH3  0   0.245   2.9944   2.4635  -0.0269
 J5I  H06   H  HCR6  0   0.268   0.6138   2.4882  -0.0553
 J5I  H09   H  HCR6  0   0.262  -1.8785   2.5297  -0.0894
 J5I  H11   H  HCR6  0   0.260  -4.0283   1.3106  -0.0910
 J5I  H13   H  HCR6  0   0.266  -4.0353  -1.1689  -0.0342
 J5I  H15   H  HCR6  0   0.276  -1.9197  -2.4226   0.0203
 J5I  H18   H  HNR6  0   0.413   0.4743  -2.3292   0.0468

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
 J5I  C01  C05   single    1.493  0.020  1.493
 J5I  C05  C06   double    1.350  0.020  1.350
 J5I  C05  C20   single    1.463  0.020  1.463
 J5I  C06  C08   single    1.432  0.020  1.432
 J5I  C08  C09   aromatic  1.401  0.020  1.401
 J5I  C08  C17   aromatic  1.401  0.020  1.401
 J5I  C09  C11   aromatic  1.378  0.020  1.378
 J5I  C11  C13   aromatic  1.399  0.020  1.399
 J5I  C13  C15   aromatic  1.379  0.020  1.379
 J5I  C15  C17   aromatic  1.397  0.020  1.397
 J5I  C17  N18   single    1.371  0.020  1.371
 J5I  N18  C20   single    1.368  0.020  1.368
 J5I  C20  O21   double    1.225  0.020  1.225
 J5I  C01  H011  single    0.970  0.020  1.090
 J5I  C01  H012  single    0.970  0.020  1.090
 J5I  C01  H013  single    0.970  0.020  1.090
 J5I  C06  H06   single    0.930  0.020  1.080
 J5I  C09  H09   single    0.930  0.020  1.080
 J5I  C11  H11   single    0.930  0.020  1.080
 J5I  C13  H13   single    0.930  0.020  1.080
 J5I  C15  H15   single    0.930  0.020  1.080
 J5I  N18  H18   single    0.860  0.020  1.020

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
 J5I  H013  C01  H012  108.16  3.000
 J5I  H013  C01  H011  108.15  3.000
 J5I  H012  C01  H011  106.85  3.000
 J5I  H013  C01  C05   110.80  3.000
 J5I  H012  C01  C05   111.36  3.000
 J5I  H011  C01  C05   111.36  3.000
 J5I  C20   C05  C06   119.73  3.000
 J5I  C20   C05  C01   117.05  3.000
 J5I  C06   C05  C01   123.22  3.000
 J5I  H06   C06  C08   117.99  3.000
 J5I  H06   C06  C05   119.58  3.000
 J5I  C08   C06  C05   122.43  3.000
 J5I  C17   C08  C09   118.99  3.000
 J5I  C17   C08  C06   117.85  3.000
 J5I  C09   C08  C06   123.16  3.000
 J5I  H09   C09  C11   120.43  3.000
 J5I  H09   C09  C08   118.89  3.000
 J5I  C11   C09  C08   120.67  3.000
 J5I  H11   C11  C13   120.10  3.000
 J5I  H11   C11  C09   120.24  3.000
 J5I  C13   C11  C09   119.66  3.000
 J5I  H13   C13  C15   119.30  3.000
 J5I  H13   C13  C11   119.88  3.000
 J5I  C15   C13  C11   120.83  3.000
 J5I  H15   C15  C17   119.97  3.000
 J5I  H15   C15  C13   120.57  3.000
 J5I  C17   C15  C13   119.46  3.000
 J5I  N18   C17  C15   121.16  3.000
 J5I  N18   C17  C08   118.44  3.000
 J5I  C15   C17  C08   120.40  3.000
 J5I  H18   N18  C20   116.17  3.000
 J5I  H18   N18  C17   117.86  3.000
 J5I  C20   N18  C17   125.97  3.000
 J5I  O21   C20  N18   120.90  3.000
 J5I  O21   C20  C05   123.53  3.000
 J5I  N18   C20  C05   115.57  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
 J5I  CONST_01  C13   C11  C09  C08    0.00   0.0  0
 J5I  CONST_02  C13   C15  C17  C08    0.00   0.0  0
 J5I  CONST_03  C15   C17  C08  C09    0.00   0.0  0
 J5I  CONST_04  C15   C13  C11  C09    0.00   0.0  0
 J5I  CONST_05  C17   C08  C09  C11    0.00   0.0  0
 J5I  CONST_06  C17   C15  C13  C11    0.00   0.0  0
 J5I  CONST_07  C17   N18  C20  C05    0.00   0.0  0
 J5I  CONST_08  O21   C20  N18  C17  180.00   0.0  0
 J5I  CONST_09  H09   C09  C08  C06    0.00   0.0  0
 J5I  CONST_10  H11   C11  C09  C08  180.00   0.0  0
 J5I  CONST_11  H15   C15  C17  C08  180.00   0.0  0
 J5I  CONST_12  H13   C13  C11  C09  180.00   0.0  0
 J5I  CONST_13  H18   N18  C20  C05  180.00   0.0  0
 J5I  Var_01    H011  C01  C05  C06  120.21  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
 J5I  plan-1  C01  0.020
 J5I  plan-1  C05  0.020
 J5I  plan-1  C06  0.020
 J5I  plan-1  C08  0.020
 J5I  plan-1  C09  0.020
 J5I  plan-1  C11  0.020
 J5I  plan-1  C13  0.020
 J5I  plan-1  C15  0.020
 J5I  plan-1  C17  0.020
 J5I  plan-1  N18  0.020
 J5I  plan-1  C20  0.020
 J5I  plan-1  O21  0.020
 J5I  plan-1  H06  0.020
 J5I  plan-1  H09  0.020
 J5I  plan-1  H11  0.020
 J5I  plan-1  H13  0.020
 J5I  plan-1  H15  0.020
 J5I  plan-1  H18  0.020

