# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 16:23:07 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 1,4-dimethylquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C=C(C)c2ccccc12
#
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
 ZXZ  ZXZ  1,4-dimethylquinolin-2(1H)-one  ligand  24  13  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZXZ
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
 ZXZ  C1    C  CR16  0  -0.332  -2.1418   0.8581   0.0129
 ZXZ  C2    C  CR66  0  -0.011  -0.7613   0.6206   0.0122
 ZXZ  C3    C  CR66  0   0.384  -0.2927  -0.7083   0.0121
 ZXZ  C4    C  CR16  0  -0.331  -1.2225  -1.7577   0.0136
 ZXZ  C5    C  CR16  0  -0.253  -2.5768  -1.4907   0.0146
 ZXZ  C6    C  CR16  0  -0.255  -3.0480  -0.1797   0.0142
 ZXZ  C7    C  CR6   0   0.264   0.1990   1.6975   0.0121
 ZXZ  C8    C  CR16  0  -0.523   1.5118   1.3908   0.0106
 ZXZ  C9    C  CR6   0   0.555   2.0151   0.0337   0.0099
 ZXZ  N10   N  NR6   0  -0.605   1.0655  -0.9681   0.0114
 ZXZ  C11   C  CH3   0  -0.751  -0.2629   3.1190   0.0136
 ZXZ  C12   C  CH3   0  -0.567   1.5158  -2.3504   0.0116
 ZXZ  O13   O  O     0  -0.503   3.2157  -0.2177   0.0084
 ZXZ  H1    H  HCR6  0   0.265  -2.5021   1.8783   0.0136
 ZXZ  H4    H  HCR6  0   0.288  -0.8983  -2.7878   0.0129
 ZXZ  H5    H  HCR6  0   0.267  -3.2751  -2.3172   0.0152
 ZXZ  H6    H  HCR6  0   0.261  -4.1107   0.0206   0.0149
 ZXZ  H8    H  HCR6  0   0.266   2.2632   2.1698   0.0109
 ZXZ  H11   H  HCH3  0   0.258  -0.8766   3.3327   0.8903
 ZXZ  H11A  H  HCH3  0   0.265   0.5819   3.8042   0.0164
 ZXZ  H11B  H  HCH3  0   0.259  -0.8730   3.3354  -0.8650
 ZXZ  H12   H  HCH3  0   0.257   1.1561  -2.8716  -0.8748
 ZXZ  H12A  H  HCH3  0   0.283   2.5984  -2.3726   0.0108
 ZXZ  H12B  H  HCH3  0   0.258   1.1572  -2.8714   0.8986

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
 ZXZ  C1   C6    aromatic  1.378  0.020  1.378
 ZXZ  C1   C2    aromatic  1.401  0.020  1.401
 ZXZ  C1   H1    single    0.930  0.020  1.080
 ZXZ  C7   C2    single    1.443  0.020  1.443
 ZXZ  C2   C3    aromatic  1.409  0.020  1.409
 ZXZ  C3   C4    aromatic  1.402  0.020  1.402
 ZXZ  C3   N10   single    1.383  0.020  1.383
 ZXZ  C5   C4    aromatic  1.380  0.020  1.380
 ZXZ  C4   H4    single    0.930  0.020  1.080
 ZXZ  C6   C5    aromatic  1.393  0.020  1.393
 ZXZ  C5   H5    single    0.930  0.020  1.080
 ZXZ  C6   H6    single    0.930  0.020  1.080
 ZXZ  C11  C7    single    1.495  0.020  1.495
 ZXZ  C7   C8    double    1.348  0.020  1.348
 ZXZ  C8   C9    single    1.447  0.020  1.447
 ZXZ  C8   H8    single    0.930  0.020  1.080
 ZXZ  C9   N10   single    1.380  0.020  1.380
 ZXZ  C9   O13   double    1.227  0.020  1.227
 ZXZ  N10  C12   single    1.454  0.020  1.454
 ZXZ  C11  H11   single    0.970  0.020  1.090
 ZXZ  C11  H11A  single    0.970  0.020  1.090
 ZXZ  C11  H11B  single    0.970  0.020  1.090
 ZXZ  C12  H12   single    0.970  0.020  1.090
 ZXZ  C12  H12A  single    0.970  0.020  1.090
 ZXZ  C12  H12B  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
 ZXZ  H1    C1   C6    119.42  3.000
 ZXZ  H1    C1   C2    119.22  3.000
 ZXZ  C6    C1   C2    121.36  3.000
 ZXZ  C7    C2   C3    118.85  3.000
 ZXZ  C3    C2   C1    119.19  3.000
 ZXZ  C7    C2   C1    121.96  3.000
 ZXZ  N10   C3   C4    120.72  3.000
 ZXZ  N10   C3   C2    120.25  3.000
 ZXZ  C4    C3   C2    119.03  3.000
 ZXZ  H4    C4   C5    118.62  3.000
 ZXZ  H4    C4   C3    120.99  3.000
 ZXZ  C5    C4   C3    120.39  3.000
 ZXZ  H5    C5   C6    120.04  3.000
 ZXZ  H5    C5   C4    119.04  3.000
 ZXZ  C6    C5   C4    120.92  3.000
 ZXZ  H6    C6   C5    120.44  3.000
 ZXZ  H6    C6   C1    120.45  3.000
 ZXZ  C5    C6   C1    119.10  3.000
 ZXZ  C11   C7   C8    121.15  3.000
 ZXZ  C8    C7   C2    118.58  3.000
 ZXZ  C11   C7   C2    120.27  3.000
 ZXZ  H8    C8   C9    115.68  3.000
 ZXZ  H8    C8   C7    120.82  3.000
 ZXZ  C9    C8   C7    123.50  3.000
 ZXZ  O13   C9   N10   121.65  3.000
 ZXZ  O13   C9   C8    122.17  3.000
 ZXZ  N10   C9   C8    116.18  3.000
 ZXZ  C12   N10  C9    118.49  3.000
 ZXZ  C12   N10  C3    118.87  3.000
 ZXZ  C9    N10  C3    122.64  3.000
 ZXZ  H11B  C11  H11A  108.15  3.000
 ZXZ  H11B  C11  H11   107.07  3.000
 ZXZ  H11A  C11  H11   108.14  3.000
 ZXZ  H11B  C11  C7    111.14  3.000
 ZXZ  H11A  C11  C7    111.04  3.000
 ZXZ  H11   C11  C7    111.15  3.000
 ZXZ  H12B  C12  H12A  108.66  3.000
 ZXZ  H12B  C12  H12   108.96  3.000
 ZXZ  H12A  C12  H12   108.65  3.000
 ZXZ  H12B  C12  N10   110.67  3.000
 ZXZ  H12A  C12  N10   109.22  3.000
 ZXZ  H12   C12  N10   110.64  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
 ZXZ  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 ZXZ  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 ZXZ  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 ZXZ  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 ZXZ  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 ZXZ  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 ZXZ  CONST_07  C8   C9   N10  C3     0.00   0.0  0
 ZXZ  CONST_08  O13  C9   N10  C3   180.00   0.0  0
 ZXZ  CONST_09  C12  N10  C9   C8   180.00   0.0  0
 ZXZ  CONST_10  H5   C5   C6   C1   180.00   0.0  0
 ZXZ  CONST_11  H6   C6   C1   C2   180.00   0.0  0
 ZXZ  CONST_12  H4   C4   C3   C2   180.00   0.0  0
 ZXZ  CONST_13  H1   C1   C2   C3   180.00   0.0  0
 ZXZ  CONST_14  O13  C9   N10  C12    0.00   0.0  0
 ZXZ  Var_01    H11  C11  C7   C2    59.40  30.0  3
 ZXZ  Var_02    H12  C12  N10  C3    60.44  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
 ZXZ  plan-1  C1   0.020
 ZXZ  plan-1  C2   0.020
 ZXZ  plan-1  C3   0.020
 ZXZ  plan-1  C4   0.020
 ZXZ  plan-1  C5   0.020
 ZXZ  plan-1  C6   0.020
 ZXZ  plan-1  C7   0.020
 ZXZ  plan-1  C8   0.020
 ZXZ  plan-1  C9   0.020
 ZXZ  plan-1  N10  0.020
 ZXZ  plan-1  C11  0.020
 ZXZ  plan-1  C12  0.020
 ZXZ  plan-1  O13  0.020
 ZXZ  plan-1  H1   0.020
 ZXZ  plan-1  H4   0.020
 ZXZ  plan-1  H5   0.020
 ZXZ  plan-1  H6   0.020
 ZXZ  plan-1  H8   0.020

