# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 23:25:50 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 8-methoxy-4-methylquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2C(=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
 A7B  A7B  8-methoxy-4-methylquinolin-2(1H)-one  ligand  25  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A7B
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
 A7B  C1    C  CR16  0  -0.362  -0.0697  -2.2732  -0.0277
 A7B  C2    C  CR66  0  -0.010   0.5393  -1.0072   0.0026
 A7B  C3    C  CR66  0   0.295  -0.2661   0.1351   0.0062
 A7B  C4    C  CR6   0   0.367  -1.6721   0.0184  -0.0210
 A7B  C5    C  CR16  0  -0.396  -2.2457  -1.2361  -0.0510
 A7B  C6    C  CR16  0  -0.244  -1.4387  -2.3800  -0.0540
 A7B  C7    C  CR6   0   0.254   1.9726  -0.8204   0.0301
 A7B  C8    C  CR16  0  -0.531   2.4820   0.4321   0.0582
 A7B  C9    C  CR6   0   0.531   1.6544   1.6217   0.0618
 A7B  N10   N  NR16  0  -0.745   0.3086   1.3790   0.0357
 A7B  O11   O  O2    0  -0.480  -2.3415   1.1851  -0.0145
 A7B  O12   O  O     0  -0.502   2.0916   2.7679   0.0858
 A7B  C13   C  CH3   0  -0.749   2.8730  -2.0135   0.0272
 A7B  C14   C  CH3   0  -0.435  -3.7561   1.1510  -0.0451
 A7B  H1    H  HCR6  0   0.261   0.5426  -3.1644  -0.0304
 A7B  H5    H  HCR6  0   0.290  -3.3206  -1.3513  -0.0715
 A7B  H6    H  HCR6  0   0.263  -1.9082  -3.3541  -0.0763
 A7B  H8    H  HCR6  0   0.267   3.5532   0.5876   0.0786
 A7B  HN10  H  HNR6  0   0.412  -0.2992   2.1871   0.0359
 A7B  H13   H  HCH3  0   0.259   2.7114  -2.6282  -0.8599
 A7B  H13A  H  HCH3  0   0.264   3.9186  -1.7148   0.0465
 A7B  H13B  H  HCH3  0   0.259   2.6857  -2.6509   0.8929
 A7B  H14   H  HCH3  0   0.234  -4.1280   0.6652  -0.9505
 A7B  H14A  H  HCH3  0   0.234  -4.1658   0.6371   0.8278
 A7B  H14B  H  HCH3  0   0.264  -4.0896   2.1851  -0.0356

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
 A7B  C2   C1    aromatic  1.405  0.020  1.405
 A7B  C6   C1    aromatic  1.373  0.020  1.373
 A7B  C1   H1    single    0.930  0.020  1.080
 A7B  C3   C2    aromatic  1.398  0.020  1.398
 A7B  C2   C7    single    1.446  0.020  1.446
 A7B  N10  C3    single    1.371  0.020  1.371
 A7B  C4   C3    aromatic  1.411  0.020  1.411
 A7B  O11  C4    single    1.345  0.020  1.345
 A7B  C4   C5    aromatic  1.380  0.020  1.380
 A7B  C5   C6    aromatic  1.400  0.020  1.400
 A7B  C5   H5    single    0.930  0.020  1.080
 A7B  C6   H6    single    0.930  0.020  1.080
 A7B  C8   C7    double    1.352  0.020  1.352
 A7B  C7   C13   single    1.495  0.020  1.495
 A7B  C9   C8    single    1.449  0.020  1.449
 A7B  C8   H8    single    0.930  0.020  1.080
 A7B  O12  C9    double    1.227  0.020  1.227
 A7B  N10  C9    single    1.368  0.020  1.368
 A7B  N10  HN10  single    0.860  0.020  1.020
 A7B  C14  O11   single    1.415  0.020  1.415
 A7B  C13  H13   single    0.970  0.020  1.090
 A7B  C13  H13A  single    0.970  0.020  1.090
 A7B  C13  H13B  single    0.970  0.020  1.090
 A7B  C14  H14   single    0.970  0.020  1.090
 A7B  C14  H14A  single    0.970  0.020  1.090
 A7B  C14  H14B  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
 A7B  H1    C1   C6    120.02  3.000
 A7B  H1    C1   C2    119.82  3.000
 A7B  C6    C1   C2    120.16  3.000
 A7B  C7    C2   C3    117.75  3.000
 A7B  C7    C2   C1    123.13  3.000
 A7B  C3    C2   C1    119.12  3.000
 A7B  N10   C3   C4    119.56  3.000
 A7B  C4    C3   C2    120.43  3.000
 A7B  N10   C3   C2    120.01  3.000
 A7B  O11   C4   C5    125.58  3.000
 A7B  C5    C4   C3    119.33  3.000
 A7B  O11   C4   C3    115.09  3.000
 A7B  H5    C5   C6    119.08  3.000
 A7B  H5    C5   C4    120.70  3.000
 A7B  C6    C5   C4    120.22  3.000
 A7B  H6    C6   C5    119.06  3.000
 A7B  H6    C6   C1    120.21  3.000
 A7B  C5    C6   C1    120.73  3.000
 A7B  C13   C7   C8    120.82  3.000
 A7B  C13   C7   C2    119.61  3.000
 A7B  C8    C7   C2    119.57  3.000
 A7B  H8    C8   C9    116.56  3.000
 A7B  H8    C8   C7    120.41  3.000
 A7B  C9    C8   C7    123.04  3.000
 A7B  O12   C9   N10   121.11  3.000
 A7B  N10   C9   C8    114.59  3.000
 A7B  O12   C9   C8    124.29  3.000
 A7B  HN10  N10  C9    116.72  3.000
 A7B  HN10  N10  C3    118.24  3.000
 A7B  C9    N10  C3    125.03  3.000
 A7B  C14   O11  C4    118.45  3.000
 A7B  H13B  C13  H13A  108.14  3.000
 A7B  H13B  C13  H13   106.89  3.000
 A7B  H13A  C13  H13   108.15  3.000
 A7B  H13B  C13  C7    111.18  3.000
 A7B  H13A  C13  C7    111.09  3.000
 A7B  H13   C13  C7    111.22  3.000
 A7B  H14B  C14  H14A  108.99  3.000
 A7B  H14B  C14  H14   109.03  3.000
 A7B  H14A  C14  H14   108.98  3.000
 A7B  H14B  C14  O11   106.48  3.000
 A7B  H14A  C14  O11   111.64  3.000
 A7B  H14   C14  O11   111.64  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
 A7B  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 A7B  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 A7B  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 A7B  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 A7B  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 A7B  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 A7B  CONST_07  C8    C9   N10  C3     0.00   0.0  0
 A7B  CONST_08  O11   C4   C3   C2   180.00   0.0  0
 A7B  CONST_09  O11   C4   C5   C6   180.00   0.0  0
 A7B  CONST_10  O11   C4   C3   N10    0.00   0.0  0
 A7B  CONST_11  O12   C9   N10  C3   180.00   0.0  0
 A7B  CONST_12  H5    C5   C6   C1   180.00   0.0  0
 A7B  CONST_13  H6    C6   C1   C2   180.00   0.0  0
 A7B  CONST_14  H1    C1   C2   C3   180.00   0.0  0
 A7B  CONST_15  HN10  N10  C9   C8   180.00   0.0  0
 A7B  Var_01    H13   C13  C7   C2    59.29  30.0  3
 A7B  Var_02    H14   C14  O11  C4   -61.02  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
 A7B  plan-1  C1    0.020
 A7B  plan-1  C2    0.020
 A7B  plan-1  C3    0.020
 A7B  plan-1  C4    0.020
 A7B  plan-1  C5    0.020
 A7B  plan-1  C6    0.020
 A7B  plan-1  C7    0.020
 A7B  plan-1  C8    0.020
 A7B  plan-1  C9    0.020
 A7B  plan-1  N10   0.020
 A7B  plan-1  O11   0.020
 A7B  plan-1  O12   0.020
 A7B  plan-1  C13   0.020
 A7B  plan-1  H1    0.020
 A7B  plan-1  H5    0.020
 A7B  plan-1  H6    0.020
 A7B  plan-1  H8    0.020
 A7B  plan-1  HN10  0.020

