# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:27:05 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 5,8-dimethoxy-4-methylquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(OC)c2C(=CC(=O)Nc12)C
#
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
 MZX  MZX  5,8-dimethoxy-4-methylquinolin-2(1H)-one  ligand  29  16  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MZX
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
 MZX  C1    C  CR6   0   0.311  -1.5574   0.8480   0.0170
 MZX  C2    C  CR66  0  -0.123  -0.6483  -0.2481   0.0099
 MZX  C3    C  CR66  0   0.323   0.7247   0.0486   0.0059
 MZX  C4    C  CR6   0   0.342   1.2004   1.3770   0.0064
 MZX  C5    C  CR16  0  -0.376   0.2926   2.4055   0.0134
 MZX  C6    C  CR16  0  -0.408  -1.0813   2.1416   0.0196
 MZX  C7    C  CR6   0   0.272  -1.0178  -1.6531   0.0076
 MZX  C8    C  CR16  0  -0.534  -0.0415  -2.5948   0.0036
 MZX  C9    C  CR6   0   0.529   1.3687  -2.2939   0.0001
 MZX  N10   N  NR16  0  -0.748   1.6517  -0.9578   0.0014
 MZX  O11   O  O2    0  -0.466  -2.8674   0.5536   0.0222
 MZX  O12   O  O2    0  -0.488   2.5448   1.5067   0.0003
 MZX  C13   C  CH3   0  -0.433   3.0851   2.8131   0.0020
 MZX  C14   C  CH3   0  -0.437  -3.8093   1.6064   0.0129
 MZX  C15   C  CH3   0  -0.717  -2.4387  -2.1371   0.0086
 MZX  O17   O  O     0  -0.505   2.2637  -3.1340  -0.0040
 MZX  H5    H  HCR6  0   0.291   0.6166   3.4373   0.0121
 MZX  H6    H  HCR6  0   0.287  -1.7556   2.9850   0.0267
 MZX  H8    H  HCR6  0   0.265  -0.3046  -3.6444   0.0037
 MZX  HN10  H  HNR6  0   0.413   2.6294  -0.6978  -0.0020
 MZX  H13   H  HCH3  0   0.231   2.7817   3.3755  -0.8847
 MZX  H13A  H  HCH3  0   0.231   2.7879   3.3706   0.8939
 MZX  H13B  H  HCH3  0   0.263   4.1663   2.7020  -0.0025
 MZX  H14   H  HCH3  0   0.230  -3.7264   2.2376   0.9013
 MZX  H14A  H  HCH3  0   0.230  -3.7132   2.2337  -0.8770
 MZX  H14B  H  HCH3  0   0.262  -4.7898   1.1373   0.0072
 MZX  H15   H  HCH3  0   0.254  -2.9864  -1.7879  -0.8649
 MZX  H15A  H  HCH3  0   0.246  -2.4550  -3.2257   0.0020
 MZX  H15B  H  HCH3  0   0.254  -2.9821  -1.7975   0.8885

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
 MZX  C6   C1    aromatic  1.378  0.020  1.378
 MZX  O11  C1    single    1.343  0.020  1.343
 MZX  C1   C2    aromatic  1.424  0.020  1.424
 MZX  C2   C3    aromatic  1.405  0.020  1.405
 MZX  C2   C7    single    1.453  0.020  1.453
 MZX  C4   C3    aromatic  1.411  0.020  1.411
 MZX  C3   N10   single    1.368  0.020  1.368
 MZX  C5   C4    aromatic  1.372  0.020  1.372
 MZX  C4   O12   single    1.351  0.020  1.351
 MZX  C6   C5    aromatic  1.399  0.020  1.399
 MZX  C5   H5    single    0.930  0.020  1.080
 MZX  C6   H6    single    0.930  0.020  1.080
 MZX  C7   C15   single    1.501  0.020  1.501
 MZX  C7   C8    double    1.356  0.020  1.356
 MZX  C9   C8    single    1.442  0.020  1.442
 MZX  C8   H8    single    0.930  0.020  1.080
 MZX  N10  C9    single    1.366  0.020  1.366
 MZX  C9   O17   double    1.228  0.020  1.228
 MZX  N10  HN10  single    0.860  0.020  1.020
 MZX  O11  C14   single    1.413  0.020  1.413
 MZX  O12  C13   single    1.414  0.020  1.414
 MZX  C13  H13   single    0.970  0.020  1.090
 MZX  C13  H13A  single    0.970  0.020  1.090
 MZX  C13  H13B  single    0.970  0.020  1.090
 MZX  C14  H14   single    0.970  0.020  1.090
 MZX  C14  H14A  single    0.970  0.020  1.090
 MZX  C14  H14B  single    0.970  0.020  1.090
 MZX  C15  H15   single    0.970  0.020  1.090
 MZX  C15  H15A  single    0.970  0.020  1.090
 MZX  C15  H15B  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
 MZX  O11   C1   C6    122.87  3.000
 MZX  O11   C1   C2    117.01  3.000
 MZX  C6    C1   C2    120.12  3.000
 MZX  C7    C2   C3    116.93  3.000
 MZX  C7    C2   C1    125.59  3.000
 MZX  C3    C2   C1    117.48  3.000
 MZX  N10   C3   C4    117.65  3.000
 MZX  N10   C3   C2    120.46  3.000
 MZX  C4    C3   C2    121.89  3.000
 MZX  O12   C4   C5    125.92  3.000
 MZX  O12   C4   C3    115.21  3.000
 MZX  C5    C4   C3    118.87  3.000
 MZX  H5    C5   C6    118.30  3.000
 MZX  H5    C5   C4    121.14  3.000
 MZX  C6    C5   C4    120.56  3.000
 MZX  H6    C6   C5    117.77  3.000
 MZX  H6    C6   C1    121.15  3.000
 MZX  C5    C6   C1    121.08  3.000
 MZX  C15   C7   C8    117.22  3.000
 MZX  C8    C7   C2    119.23  3.000
 MZX  C15   C7   C2    123.54  3.000
 MZX  H8    C8   C9    116.12  3.000
 MZX  H8    C8   C7    119.89  3.000
 MZX  C9    C8   C7    123.99  3.000
 MZX  O17   C9   N10   121.23  3.000
 MZX  O17   C9   C8    124.77  3.000
 MZX  N10   C9   C8    114.00  3.000
 MZX  HN10  N10  C9    116.85  3.000
 MZX  HN10  N10  C3    117.76  3.000
 MZX  C9    N10  C3    125.39  3.000
 MZX  C14   O11  C1    119.15  3.000
 MZX  C13   O12  C4    117.98  3.000
 MZX  H13B  C13  H13A  109.03  3.000
 MZX  H13B  C13  H13   108.99  3.000
 MZX  H13A  C13  H13   108.91  3.000
 MZX  H13B  C13  O12   106.60  3.000
 MZX  H13A  C13  O12   111.62  3.000
 MZX  H13   C13  O12   111.62  3.000
 MZX  H14B  C14  H14A  108.83  3.000
 MZX  H14B  C14  H14   108.77  3.000
 MZX  H14A  C14  H14   108.89  3.000
 MZX  H14B  C14  O11   106.25  3.000
 MZX  H14A  C14  O11   111.99  3.000
 MZX  H14   C14  O11   111.99  3.000
 MZX  H15B  C15  H15A  108.02  3.000
 MZX  H15B  C15  H15   107.31  3.000
 MZX  H15A  C15  H15   107.96  3.000
 MZX  H15B  C15  C7    111.86  3.000
 MZX  H15A  C15  C7    109.67  3.000
 MZX  H15   C15  C7    111.86  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
 MZX  CONST_01  C4    C5   C6   C1     0.00   0.0  0
 MZX  CONST_02  C4    C3   C2   C1     0.00   0.0  0
 MZX  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 MZX  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 MZX  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 MZX  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 MZX  CONST_07  C8    C9   N10  C3     0.00   0.0  0
 MZX  CONST_08  O12   C4   C3   C2   180.00   0.0  0
 MZX  CONST_09  O11   C1   C2   C3   180.00   0.0  0
 MZX  CONST_10  O11   C1   C6   C5   180.00   0.0  0
 MZX  CONST_11  O12   C4   C5   C6   180.00   0.0  0
 MZX  CONST_12  O11   C1   C2   C7     0.00   0.0  0
 MZX  CONST_13  O12   C4   C3   N10    0.00   0.0  0
 MZX  CONST_14  O17   C9   N10  C3   180.00   0.0  0
 MZX  CONST_15  H5    C5   C6   C1   180.00   0.0  0
 MZX  CONST_16  H6    C6   C1   C2   180.00   0.0  0
 MZX  CONST_17  HN10  N10  C9   C8   180.00   0.0  0
 MZX  Var_01    H15   C15  C7   C2    60.00  30.0  3
 MZX  Var_02    H14   C14  O11  C1   -62.03  30.0  3
 MZX  Var_03    H13   C13  O12  C4   -61.16  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
 MZX  plan-1  C1    0.020
 MZX  plan-1  C2    0.020
 MZX  plan-1  C3    0.020
 MZX  plan-1  C4    0.020
 MZX  plan-1  C5    0.020
 MZX  plan-1  C6    0.020
 MZX  plan-1  C7    0.020
 MZX  plan-1  C8    0.020
 MZX  plan-1  C9    0.020
 MZX  plan-1  N10   0.020
 MZX  plan-1  O11   0.020
 MZX  plan-1  O12   0.020
 MZX  plan-1  C15   0.020
 MZX  plan-1  O17   0.020
 MZX  plan-1  H5    0.020
 MZX  plan-1  H6    0.020
 MZX  plan-1  H8    0.020
 MZX  plan-1  HN10  0.020

