# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 05:25:11 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 6-chloro-4-methylquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)Nc2ccc(Cl)cc12
#
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
 MVN  MVN  6-chloro-4-methylquinolin-2(1H)-one  ligand  21  13  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MVN
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
 MVN  C1    C   CR16  0  -0.320  -0.4473  -1.9449  -0.0003
 MVN  C2    C   CR16  0  -0.220  -1.7730  -1.5767   0.0417
 MVN  C3    C   CR16  0  -0.291  -1.1414   0.7508   0.0417
 MVN  C4    C   CR66  0  -0.013   0.2120   0.3924  -0.0005
 MVN  C5    C   CR66  0   0.400   0.5530  -0.9686  -0.0221
 MVN  C6    C   CR6   0  -0.038  -2.1116  -0.2240   0.0622
 MVN  C7    C   CR16  0  -0.526   2.5601   0.9427  -0.0645
 MVN  C8    C   CR6   0   0.261   1.2785   1.3687  -0.0224
 MVN  C9    C   CR6   0   0.532   2.9297  -0.4599  -0.0898
 MVN  C10   C   CH3   0  -0.752   0.9490   2.8257   0.0043
 MVN  N11   N   NR16  0  -0.758   1.8727  -1.3305  -0.0648
 MVN  O12   O   O     0  -0.493   4.0847  -0.8664  -0.1300
 MVN  CL1   CL  CL    0  -0.126  -3.7837   0.2288   0.1141
 MVN  H1    H   HCR6  0   0.288  -0.1812  -2.9941  -0.0173
 MVN  H2    H   HCR6  0   0.290  -2.5437  -2.3346   0.0580
 MVN  H3    H   HCR6  0   0.287  -1.4257   1.7944   0.0587
 MVN  H11   H   HNR6  0   0.416   2.0955  -2.3173  -0.0838
 MVN  H7    H   HCR6  0   0.272   3.3749   1.6546  -0.0814
 MVN  H101  H   HCH3  0   0.261   0.3986   3.0871   0.9099
 MVN  H102  H   HCH3  0   0.268   1.8511   3.4322  -0.0284
 MVN  H103  H   HCH3  0   0.261   0.3226   3.1041  -0.8449

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
 MVN  C1   C2    aromatic  1.377  0.020  1.377
 MVN  C1   C5    aromatic  1.398  0.020  1.398
 MVN  C2   C6    aromatic  1.395  0.020  1.395
 MVN  C3   C4    aromatic  1.401  0.020  1.401
 MVN  C3   C6    aromatic  1.376  0.020  1.376
 MVN  C4   C5    aromatic  1.403  0.020  1.403
 MVN  C4   C8    single    1.446  0.020  1.446
 MVN  C5   N11   single    1.369  0.020  1.369
 MVN  C6   CL1   single    1.733  0.020  1.733
 MVN  C7   C8    double    1.351  0.020  1.351
 MVN  C7   C9    single    1.451  0.020  1.451
 MVN  C8   C10   single    1.494  0.020  1.494
 MVN  C9   N11   single    1.369  0.020  1.369
 MVN  C9   O12   double    1.225  0.020  1.225
 MVN  C1   H1    single    0.930  0.020  1.080
 MVN  C2   H2    single    0.930  0.020  1.080
 MVN  C3   H3    single    0.930  0.020  1.080
 MVN  N11  H11   single    0.860  0.020  1.020
 MVN  C7   H7    single    0.930  0.020  1.080
 MVN  C10  H101  single    0.970  0.020  1.090
 MVN  C10  H102  single    0.970  0.020  1.090
 MVN  C10  H103  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
 MVN  H1    C1   C5    120.05  3.000
 MVN  H1    C1   C2    119.77  3.000
 MVN  C5    C1   C2    120.19  3.000
 MVN  H2    C2   C6    120.44  3.000
 MVN  H2    C2   C1    119.97  3.000
 MVN  C6    C2   C1    119.59  3.000
 MVN  H3    C3   C6    119.87  3.000
 MVN  H3    C3   C4    120.09  3.000
 MVN  C6    C3   C4    120.04  3.000
 MVN  C8    C4   C5    118.38  3.000
 MVN  C8    C4   C3    122.71  3.000
 MVN  C5    C4   C3    118.91  3.000
 MVN  N11   C5   C4    119.41  3.000
 MVN  N11   C5   C1    120.37  3.000
 MVN  C4    C5   C1    120.21  3.000
 MVN  CL1   C6   C3    119.73  3.000
 MVN  CL1   C6   C2    119.22  3.000
 MVN  C3    C6   C2    121.06  3.000
 MVN  H7    C7   C9    116.36  3.000
 MVN  H7    C7   C8    120.49  3.000
 MVN  C9    C7   C8    123.16  3.000
 MVN  C10   C8   C7    121.14  3.000
 MVN  C10   C8   C4    119.70  3.000
 MVN  C7    C8   C4    119.16  3.000
 MVN  O12   C9   N11   121.15  3.000
 MVN  O12   C9   C7    124.16  3.000
 MVN  N11   C9   C7    114.69  3.000
 MVN  H103  C10  H102  108.08  3.000
 MVN  H103  C10  H101  107.16  3.000
 MVN  H102  C10  H101  108.03  3.000
 MVN  H103  C10  C8    111.19  3.000
 MVN  H102  C10  C8    111.12  3.000
 MVN  H101  C10  C8    111.08  3.000
 MVN  H11   N11  C9    116.72  3.000
 MVN  H11   N11  C5    118.07  3.000
 MVN  C9    N11  C5    125.20  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
 MVN  CONST_01  C3    C6   C2   C1    0.00   0.0  0
 MVN  CONST_02  C3    C4   C5   C1    0.00   0.0  0
 MVN  CONST_03  C4    C5   C1   C2    0.00   0.0  0
 MVN  CONST_04  C4    C3   C6   C2    0.00   0.0  0
 MVN  CONST_05  C6    C2   C1   C5    0.00   0.0  0
 MVN  CONST_06  C6    C3   C4   C5    0.00   0.0  0
 MVN  CONST_07  C7    C9   N11  C5    0.00   0.0  0
 MVN  CONST_08  CL1   C6   C2   C1  180.00   0.0  0
 MVN  CONST_09  CL1   C6   C3   C4  180.00   0.0  0
 MVN  CONST_10  O12   C9   N11  C5  180.00   0.0  0
 MVN  CONST_11  H3    C3   C6   C2  180.00   0.0  0
 MVN  CONST_12  H2    C2   C6   C3  180.00   0.0  0
 MVN  CONST_13  H1    C1   C5   C4  180.00   0.0  0
 MVN  CONST_14  H11   N11  C9   C7  180.00   0.0  0
 MVN  Var_01    H101  C10  C8   C4   60.35  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
 MVN  plan-1  C1   0.020
 MVN  plan-1  C2   0.020
 MVN  plan-1  C3   0.020
 MVN  plan-1  C4   0.020
 MVN  plan-1  C5   0.020
 MVN  plan-1  C6   0.020
 MVN  plan-1  C7   0.020
 MVN  plan-1  C8   0.020
 MVN  plan-1  C9   0.020
 MVN  plan-1  C10  0.020
 MVN  plan-1  N11  0.020
 MVN  plan-1  O12  0.020
 MVN  plan-1  CL1  0.020
 MVN  plan-1  H1   0.020
 MVN  plan-1  H2   0.020
 MVN  plan-1  H3   0.020
 MVN  plan-1  H11  0.020
 MVN  plan-1  H7   0.020

