# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 06:59:49 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(OC)c2C(=CC(=O)N(C)c12)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
 MXX  MXX  5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one  ligand  32  17  .  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_MXX
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
 MXX  O17   O  O     0  -0.510  -2.4944   2.7959   0.2646
 MXX  C9    C  CR6   0   0.556  -1.5166   2.0562   0.1979
 MXX  N10   N  NR6   0  -0.591  -1.6563   0.7132  -0.0713
 MXX  C16   C  CH3   0  -0.525  -2.9577   0.3186  -0.6163
 MXX  C3    C  CR66  0   0.295  -0.5809  -0.1654  -0.0151
 MXX  C4    C  CR6   0   0.344  -0.8033  -1.5620   0.0953
 MXX  O12   O  O2    0  -0.471  -2.0593  -1.9751   0.3648
 MXX  C13   C  CH3   0  -0.436  -2.3109  -3.3614   0.4485
 MXX  C5    C  CR16  0  -0.383   0.2663  -2.4217  -0.0150
 MXX  C6    C  CR16  0  -0.395   1.5672  -1.9476  -0.1545
 MXX  C1    C  CR6   0   0.321   1.8187  -0.5935  -0.1234
 MXX  O11   O  O2    0  -0.467   3.0601  -0.0861  -0.1969
 MXX  C14   C  CH3   0  -0.436   4.1603  -0.9700  -0.2544
 MXX  C2    C  CR66  0  -0.130   0.7440   0.3319  -0.0154
 MXX  C7    C  CR6   0   0.268   0.9287   1.7623   0.1582
 MXX  C15   C  CH3   0  -0.716   2.2630   2.4482   0.2298
 MXX  C8    C  CR16  0  -0.513  -0.1666   2.5367   0.3221
 MXX  H16   H  HCH3  0   0.255  -3.3749   1.1735  -1.1396
 MXX  H16A  H  HCH3  0   0.256  -2.8325  -0.4855  -1.3317
 MXX  H16B  H  HCH3  0   0.249  -3.6610   0.0136   0.1550
 MXX  H13   H  HCH3  0   0.228  -2.0736  -3.8787  -0.4849
 MXX  H13A  H  HCH3  0   0.228  -1.7500  -3.8284   1.2626
 MXX  H13B  H  HCH3  0   0.262  -3.3739  -3.4681   0.6493
 MXX  H5    H  HCR6  0   0.290   0.1214  -3.4917   0.0370
 MXX  H6    H  HCR6  0   0.286   2.3656  -2.6692  -0.2431
 MXX  H14   H  HCH3  0   0.229   4.2076  -1.6220   0.6214
 MXX  H14A  H  HCH3  0   0.229   4.1427  -1.5870  -1.1563
 MXX  H14B  H  HCH3  0   0.262   5.0507  -0.3466  -0.2758
 MXX  H15   H  HCH3  0   0.254   2.8344   2.3351  -0.6896
 MXX  H15A  H  HCH3  0   0.246   2.1102   3.5126   0.3994
 MXX  H15B  H  HCH3  0   0.252   2.8763   2.0650   1.0434
 MXX  H8    H  HCR6  0   0.264  -0.0611   3.5994   0.4963

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
 MXX  O17  C9    double    1.228  0.020  1.228
 MXX  N10  C9    single    1.377  0.020  1.377
 MXX  C9   C8    single    1.438  0.020  1.438
 MXX  C16  N10   single    1.465  0.020  1.465
 MXX  N10  C3    single    1.390  0.020  1.390
 MXX  C16  H16   single    0.970  0.020  1.090
 MXX  C16  H16A  single    0.970  0.020  1.090
 MXX  C16  H16B  single    0.970  0.020  1.090
 MXX  C4   C3    aromatic  1.419  0.020  1.419
 MXX  C3   C2    aromatic  1.415  0.020  1.415
 MXX  O12  C4    single    1.349  0.020  1.349
 MXX  C4   C5    aromatic  1.377  0.020  1.377
 MXX  C13  O12   single    1.411  0.020  1.411
 MXX  C13  H13   single    0.970  0.020  1.090
 MXX  C13  H13A  single    0.970  0.020  1.090
 MXX  C13  H13B  single    0.970  0.020  1.090
 MXX  C5   C6    aromatic  1.392  0.020  1.392
 MXX  C5   H5    single    0.930  0.020  1.080
 MXX  C6   C1    aromatic  1.378  0.020  1.378
 MXX  C6   H6    single    0.930  0.020  1.080
 MXX  C2   C1    aromatic  1.422  0.020  1.422
 MXX  C1   O11   single    1.343  0.020  1.343
 MXX  O11  C14   single    1.412  0.020  1.412
 MXX  C14  H14   single    0.970  0.020  1.090
 MXX  C14  H14A  single    0.970  0.020  1.090
 MXX  C14  H14B  single    0.970  0.020  1.090
 MXX  C2   C7    single    1.453  0.020  1.453
 MXX  C8   C7    double    1.351  0.020  1.351
 MXX  C7   C15   single    1.502  0.020  1.502
 MXX  C15  H15   single    0.970  0.020  1.090
 MXX  C15  H15A  single    0.970  0.020  1.090
 MXX  C15  H15B  single    0.970  0.020  1.090
 MXX  C8   H8    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
 MXX  C8    C9   N10   115.97  3.000
 MXX  C8    C9   O17   122.79  3.000
 MXX  N10   C9   O17   121.16  3.000
 MXX  C3    N10  C16   122.15  3.000
 MXX  C3    N10  C9    122.02  3.000
 MXX  C16   N10  C9    115.19  3.000
 MXX  H16B  C16  H16A  109.57  3.000
 MXX  H16B  C16  H16   108.31  3.000
 MXX  H16A  C16  H16   108.09  3.000
 MXX  H16B  C16  N10   112.72  3.000
 MXX  H16A  C16  N10   110.05  3.000
 MXX  H16   C16  N10   107.97  3.000
 MXX  C2    C3   C4    119.52  3.000
 MXX  C2    C3   N10   120.15  3.000
 MXX  C4    C3   N10   120.28  3.000
 MXX  C5    C4   O12   123.23  3.000
 MXX  C5    C4   C3    119.13  3.000
 MXX  O12   C4   C3    117.57  3.000
 MXX  C13   O12  C4    118.58  3.000
 MXX  H13B  C13  H13A  108.79  3.000
 MXX  H13B  C13  H13   108.88  3.000
 MXX  H13A  C13  H13   108.80  3.000
 MXX  H13B  C13  O12   106.36  3.000
 MXX  H13A  C13  O12   111.85  3.000
 MXX  H13   C13  O12   112.06  3.000
 MXX  H5    C5   C6    117.86  3.000
 MXX  H5    C5   C4    120.67  3.000
 MXX  C6    C5   C4    121.44  3.000
 MXX  H6    C6   C1    121.59  3.000
 MXX  H6    C6   C5    118.14  3.000
 MXX  C1    C6   C5    120.22  3.000
 MXX  C2    C1   O11   117.17  3.000
 MXX  O11   C1   C6    122.61  3.000
 MXX  C2    C1   C6    120.22  3.000
 MXX  C14   O11  C1    119.06  3.000
 MXX  H14B  C14  H14A  108.70  3.000
 MXX  H14B  C14  H14   108.81  3.000
 MXX  H14A  C14  H14   108.98  3.000
 MXX  H14B  C14  O11   106.26  3.000
 MXX  H14A  C14  O11   111.98  3.000
 MXX  H14   C14  O11   111.99  3.000
 MXX  C7    C2   C1    123.62  3.000
 MXX  C7    C2   C3    117.71  3.000
 MXX  C1    C2   C3    118.61  3.000
 MXX  C8    C7   C15   116.91  3.000
 MXX  C15   C7   C2    124.63  3.000
 MXX  C8    C7   C2    118.40  3.000
 MXX  H15B  C15  H15A  107.87  3.000
 MXX  H15B  C15  H15   107.40  3.000
 MXX  H15A  C15  H15   107.87  3.000
 MXX  H15B  C15  C7    112.05  3.000
 MXX  H15A  C15  C7    109.22  3.000
 MXX  H15   C15  C7    112.25  3.000
 MXX  H8    C8   C7    120.22  3.000
 MXX  H8    C8   C9    115.68  3.000
 MXX  C7    C8   C9    123.98  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
 MXX  CONST_01  C6   C5   C4   C3     0.00   0.0  0
 MXX  CONST_02  C6   C1   C2   C3     0.00   0.0  0
 MXX  CONST_03  C1   C2   C3   C4     0.00   0.0  0
 MXX  CONST_04  C1   C6   C5   C4     0.00   0.0  0
 MXX  CONST_05  C2   C3   C4   C5     0.00   0.0  0
 MXX  CONST_06  C2   C1   C6   C5     0.00   0.0  0
 MXX  CONST_07  C8   C9   N10  C3     0.00   0.0  0
 MXX  CONST_08  O12  C4   C3   N10    0.00   0.0  0
 MXX  CONST_09  O11  C1   C2   C3   180.00   0.0  0
 MXX  CONST_10  C2   C3   C4   O12  180.00   0.0  0
 MXX  CONST_11  C6   C5   C4   O12  180.00   0.0  0
 MXX  CONST_12  O11  C1   C6   C5   180.00   0.0  0
 MXX  CONST_13  C7   C2   C1   O11    0.00   0.0  0
 MXX  CONST_14  C3   N10  C9   O17  180.00   0.0  0
 MXX  CONST_16  H5   C5   C4   C3   180.00   0.0  0
 MXX  CONST_17  H6   C6   C5   C4   180.00   0.0  0
 MXX  Var_01    C5   C4   O12  C13   -4.47  30.0  2
 MXX  Var_02    C2   C1   O11  C14  177.64  30.0  2
 MXX  Var_03    H16  C16  N10  C9    27.12  30.0  3
 MXX  Var_04    H15  C15  C7   C2    62.49  30.0  3
 MXX  Var_05    H13  C13  O12  C4   -59.97  30.0  3
 MXX  Var_06    H14  C14  O11  C1   -59.52  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
 MXX  plan-1  O17  0.020
 MXX  plan-1  C9   0.020
 MXX  plan-1  N10  0.020
 MXX  plan-1  C16  0.020
 MXX  plan-1  C3   0.020
 MXX  plan-1  C4   0.020
 MXX  plan-1  O12  0.020
 MXX  plan-1  C5   0.020
 MXX  plan-1  C6   0.020
 MXX  plan-1  C1   0.020
 MXX  plan-1  O11  0.020
 MXX  plan-1  C2   0.020
 MXX  plan-1  C7   0.020
 MXX  plan-1  C15  0.020
 MXX  plan-1  C8   0.020
 MXX  plan-1  H5   0.020
 MXX  plan-1  H6   0.020
 MXX  plan-1  H8   0.020

