# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 22:50:04 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)c2N(C)C(=O)C=C(C)c2c1
#
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
 EWQ  EWQ  6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one  ligand  32  17  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EWQ
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
 EWQ  C1    C  CR16  0  -0.482  -0.9389  -1.6710  -0.1050
 EWQ  C2    C  CR66  0   0.011   0.3065  -1.0395  -0.0369
 EWQ  C3    C  CR66  0   0.247   0.4086   0.3633  -0.0279
 EWQ  C4    C  CR6   0   0.413  -0.7953   1.1015   0.0626
 EWQ  C5    C  CR16  0  -0.557  -2.0234   0.4629  -0.0285
 EWQ  C6    C  CR6   0   0.449  -2.0996  -0.9267  -0.1378
 EWQ  C7    C  CR6   0   0.251   1.5168  -1.8227   0.0910
 EWQ  C8    C  CR16  0  -0.509   2.6877  -1.1803   0.2575
 EWQ  C9    C  CR6   0   0.553   2.8175   0.2594   0.1898
 EWQ  N10   N  NR6   0  -0.591   1.6650   0.9712  -0.0519
 EWQ  C11   C  CH3   0  -0.526   1.8564   2.3429  -0.5247
 EWQ  O12   O  O     0  -0.512   3.9073   0.8194   0.2802
 EWQ  C13   C  CH3   0  -0.752   1.4559  -3.3165   0.0838
 EWQ  O14   O  O2    0  -0.467  -0.6953   2.4216   0.2818
 EWQ  C15   C  CH3   0  -0.441  -1.8646   3.2131   0.3402
 EWQ  O16   O  O2    0  -0.476  -3.2588  -1.6043  -0.2430
 EWQ  C17   C  CH3   0  -0.441  -4.4752  -0.8844  -0.2197
 EWQ  H1    H  HCR6  0   0.266  -1.0034  -2.7501  -0.1222
 EWQ  H5    H  HCR6  0   0.309  -2.9264   1.0540   0.0173
 EWQ  H8    H  HCR6  0   0.265   3.6071  -1.7337   0.4013
 EWQ  H11   H  HCH3  0   0.248   1.7845   3.0751   0.2760
 EWQ  H11A  H  HCH3  0   0.256   2.8454   2.4141  -0.9658
 EWQ  H11B  H  HCH3  0   0.253   1.1271   2.5761  -1.2926
 EWQ  H13   H  HCH3  0   0.258   1.0241  -3.6882  -0.8468
 EWQ  H13A  H  HCH3  0   0.265   2.4506  -3.7437   0.1911
 EWQ  H13B  H  HCH3  0   0.257   0.8374  -3.6951   0.8993
 EWQ  H15   H  HCH3  0   0.234  -2.4408   3.1621  -0.5870
 EWQ  H15A  H  HCH3  0   0.233  -2.5086   2.9283   1.1761
 EWQ  H15B  H  HCH3  0   0.266  -1.5298   4.2362   0.4892
 EWQ  H17   H  HCH3  0   0.229  -4.6115  -0.3409   0.7189
 EWQ  H17A  H  HCH3  0   0.229  -4.5506  -0.1794  -1.0517
 EWQ  H17B  H  HCH3  0   0.263  -5.2702  -1.6197  -0.3146

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
 EWQ  C2   C1    aromatic  1.398  0.020  1.398
 EWQ  C6   C1    aromatic  1.379  0.020  1.379
 EWQ  C1   H1    single    0.930  0.020  1.080
 EWQ  C3   C2    aromatic  1.407  0.020  1.407
 EWQ  C2   C7    single    1.447  0.020  1.447
 EWQ  N10  C3    single    1.396  0.020  1.396
 EWQ  C4   C3    aromatic  1.415  0.020  1.415
 EWQ  O14  C4    single    1.342  0.020  1.342
 EWQ  C4   C5    aromatic  1.387  0.020  1.387
 EWQ  C5   C6    aromatic  1.396  0.020  1.396
 EWQ  C5   H5    single    0.930  0.020  1.080
 EWQ  C6   O16   single    1.347  0.020  1.347
 EWQ  C8   C7    double    1.346  0.020  1.346
 EWQ  C7   C13   single    1.495  0.020  1.495
 EWQ  C9   C8    single    1.447  0.020  1.447
 EWQ  C8   H8    single    0.930  0.020  1.080
 EWQ  O12  C9    double    1.229  0.020  1.229
 EWQ  N10  C9    single    1.376  0.020  1.376
 EWQ  C11  N10   single    1.463  0.020  1.463
 EWQ  C11  H11   single    0.970  0.020  1.090
 EWQ  C11  H11A  single    0.970  0.020  1.090
 EWQ  C11  H11B  single    0.970  0.020  1.090
 EWQ  C13  H13   single    0.970  0.020  1.090
 EWQ  C13  H13A  single    0.970  0.020  1.090
 EWQ  C13  H13B  single    0.970  0.020  1.090
 EWQ  C15  O14   single    1.413  0.020  1.413
 EWQ  C15  H15   single    0.970  0.020  1.090
 EWQ  C15  H15A  single    0.970  0.020  1.090
 EWQ  C15  H15B  single    0.970  0.020  1.090
 EWQ  O16  C17   single    1.414  0.020  1.414
 EWQ  C17  H17   single    0.970  0.020  1.090
 EWQ  C17  H17A  single    0.970  0.020  1.090
 EWQ  C17  H17B  single    0.970  0.020  1.090

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
 EWQ  H1    C1   C6    119.21  3.000
 EWQ  H1    C1   C2    120.32  3.000
 EWQ  C6    C1   C2    120.48  3.000
 EWQ  C7    C2   C3    118.59  3.000
 EWQ  C7    C2   C1    120.32  3.000
 EWQ  C3    C2   C1    121.03  3.000
 EWQ  N10   C3   C4    122.65  3.000
 EWQ  C4    C3   C2    117.32  3.000
 EWQ  N10   C3   C2    119.97  3.000
 EWQ  O14   C4   C5    121.98  3.000
 EWQ  C5    C4   C3    120.58  3.000
 EWQ  O14   C4   C3    117.41  3.000
 EWQ  H5    C5   C6    120.16  3.000
 EWQ  H5    C5   C4    119.03  3.000
 EWQ  C6    C5   C4    120.78  3.000
 EWQ  O16   C6   C5    123.64  3.000
 EWQ  O16   C6   C1    117.05  3.000
 EWQ  C5    C6   C1    119.29  3.000
 EWQ  C13   C7   C8    120.86  3.000
 EWQ  C13   C7   C2    120.41  3.000
 EWQ  C8    C7   C2    118.69  3.000
 EWQ  H8    C8   C9    116.00  3.000
 EWQ  H8    C8   C7    120.75  3.000
 EWQ  C9    C8   C7    123.17  3.000
 EWQ  O12   C9   N10   121.34  3.000
 EWQ  N10   C9   C8    116.60  3.000
 EWQ  O12   C9   C8    121.98  3.000
 EWQ  C11   N10  C9    115.60  3.000
 EWQ  C11   N10  C3    122.11  3.000
 EWQ  C9    N10  C3    121.70  3.000
 EWQ  H11B  C11  H11A  108.11  3.000
 EWQ  H11B  C11  H11   109.40  3.000
 EWQ  H11A  C11  H11   108.39  3.000
 EWQ  H11B  C11  N10   110.02  3.000
 EWQ  H11A  C11  N10   108.18  3.000
 EWQ  H11   C11  N10   112.62  3.000
 EWQ  H13B  C13  H13A  107.96  3.000
 EWQ  H13B  C13  H13   107.15  3.000
 EWQ  H13A  C13  H13   108.19  3.000
 EWQ  H13B  C13  C7    111.48  3.000
 EWQ  H13A  C13  C7    110.77  3.000
 EWQ  H13   C13  C7    111.13  3.000
 EWQ  C15   O14  C4    119.74  3.000
 EWQ  H15B  C15  H15A  108.78  3.000
 EWQ  H15B  C15  H15   108.82  3.000
 EWQ  H15A  C15  H15   109.03  3.000
 EWQ  H15B  C15  O14   106.14  3.000
 EWQ  H15A  C15  O14   111.91  3.000
 EWQ  H15   C15  O14   112.03  3.000
 EWQ  C17   O16  C6    118.89  3.000
 EWQ  H17B  C17  H17A  108.62  3.000
 EWQ  H17B  C17  H17   108.67  3.000
 EWQ  H17A  C17  H17   108.92  3.000
 EWQ  H17B  C17  O16   106.46  3.000
 EWQ  H17A  C17  O16   112.03  3.000
 EWQ  H17   C17  O16   112.00  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
 EWQ  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 EWQ  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 EWQ  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 EWQ  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 EWQ  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 EWQ  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 EWQ  CONST_07  C8   C9   N10  C3     0.00   0.0  0
 EWQ  CONST_08  O16  C6   C1   C2   180.00   0.0  0
 EWQ  CONST_09  O14  C4   C3   C2   180.00   0.0  0
 EWQ  CONST_10  O16  C6   C5   C4   180.00   0.0  0
 EWQ  CONST_11  O14  C4   C5   C6   180.00   0.0  0
 EWQ  CONST_12  O14  C4   C3   N10    0.00   0.0  0
 EWQ  CONST_13  O12  C9   N10  C3   180.00   0.0  0
 EWQ  CONST_15  H5   C5   C6   C1   180.00   0.0  0
 EWQ  CONST_16  H1   C1   C2   C3   180.00   0.0  0
 EWQ  CONST_17  O12  C9   N10  C11    0.00   0.0  0
 EWQ  Var_01    H13  C13  C7   C2    59.81  30.0  3
 EWQ  Var_02    H11  C11  N10  C3    91.22  30.0  3
 EWQ  Var_03    H15  C15  O14  C4   -59.39  30.0  3
 EWQ  Var_04    H17  C17  O16  C6   -61.22  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
 EWQ  plan-1  C1   0.020
 EWQ  plan-1  C2   0.020
 EWQ  plan-1  C3   0.020
 EWQ  plan-1  C4   0.020
 EWQ  plan-1  C5   0.020
 EWQ  plan-1  C6   0.020
 EWQ  plan-1  C7   0.020
 EWQ  plan-1  C8   0.020
 EWQ  plan-1  C9   0.020
 EWQ  plan-1  N10  0.020
 EWQ  plan-1  C11  0.020
 EWQ  plan-1  O12  0.020
 EWQ  plan-1  C13  0.020
 EWQ  plan-1  O14  0.020
 EWQ  plan-1  O16  0.020
 EWQ  plan-1  H1   0.020
 EWQ  plan-1  H5   0.020
 EWQ  plan-1  H8   0.020

