# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 14:26:06 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)Nc2c3OCOc3ccc12
#
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
 M42  M42  6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one  ligand  24  15  .  2022-07-23  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_M42
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
 M42  C1    C  CR16  0  -0.362   0.1590   2.1080  -0.0582
 M42  C2    C  CR66  0  -0.036  -0.6638   0.9744  -0.0324
 M42  C3    C  CR66  0   0.329  -0.0831  -0.3143  -0.0116
 M42  C4    C  CR56  0   0.246   1.2957  -0.3842  -0.0185
 M42  C5    C  CR56  0   0.306   2.0789   0.7452  -0.0475
 M42  C6    C  CR16  0  -0.339   1.5430   2.0198  -0.0678
 M42  C7    C  CR6   0   0.262  -2.1067   1.0492  -0.0264
 M42  C8    C  CR16  0  -0.538  -2.8355  -0.0902   0.0031
 M42  C9    C  CR6   0   0.533  -2.2437  -1.4138   0.0296
 M42  N10   N  NR16  0  -0.758  -0.8734  -1.4326   0.0180
 M42  O11   O  O     0  -0.482   3.3805   0.3812  -0.0286
 M42  C12   C  CH2   0   0.068   3.3977  -1.0291  -0.2247
 M42  O13   O  O     0  -0.486   2.0777  -1.4929   0.0326
 M42  C14   C  CH3   0  -0.752  -2.7784   2.3846  -0.0510
 M42  O15   O  O     0  -0.495  -2.8870  -2.4562   0.0596
 M42  H1    H  HCR6  0   0.270  -0.2943   3.0896  -0.0763
 M42  H6    H  HCR6  0   0.280   2.1677   2.9014  -0.0895
 M42  H8    H  HCR6  0   0.267  -3.9169  -0.0479   0.0073
 M42  HN10  H  HNR6  0   0.415  -0.4319  -2.3423   0.0315
 M42  H12   H  HCH2  0   0.238   3.6777  -1.2542  -1.2593
 M42  H12A  H  HCH2  0   0.253   4.0936  -1.4907   0.4739
 M42  H14   H  HCH3  0   0.259  -2.4939   2.9518  -0.9385
 M42  H14A  H  HCH3  0   0.265  -3.8610   2.2785  -0.0473
 M42  H14B  H  HCH3  0   0.259  -2.4925   2.9820   0.8161

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
 M42  C1   C2    aromatic  1.401  0.020  1.401
 M42  C1   C6    aromatic  1.387  0.020  1.387
 M42  C2   C3    aromatic  1.414  0.020  1.414
 M42  C2   C7    single    1.445  0.020  1.445
 M42  C3   C4    aromatic  1.381  0.020  1.381
 M42  C3   N10   single    1.370  0.020  1.370
 M42  C4   C5    aromatic  1.375  0.020  1.375
 M42  C4   O13   single    1.358  0.020  1.358
 M42  C5   C6    aromatic  1.383  0.020  1.383
 M42  C5   O11   single    1.352  0.020  1.352
 M42  C7   C8    double    1.353  0.020  1.353
 M42  C7   C14   single    1.495  0.020  1.495
 M42  C8   C9    single    1.450  0.020  1.450
 M42  C9   N10   single    1.370  0.020  1.370
 M42  C9   O15   double    1.225  0.020  1.225
 M42  O11  C12   single    1.424  0.020  1.424
 M42  C12  O13   single    1.423  0.020  1.423
 M42  C1   H1    single    0.930  0.020  1.080
 M42  C6   H6    single    0.930  0.020  1.080
 M42  C8   H8    single    0.930  0.020  1.080
 M42  N10  HN10  single    0.860  0.020  1.020
 M42  C12  H12   single    0.970  0.020  1.090
 M42  C12  H12A  single    0.970  0.020  1.090
 M42  C14  H14   single    0.970  0.020  1.090
 M42  C14  H14A  single    0.970  0.020  1.090
 M42  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
 M42  H1    C1   C6    118.41  3.000
 M42  H1    C1   C2    119.25  3.000
 M42  C6    C1   C2    122.33  3.000
 M42  C7    C2   C3    117.22  3.000
 M42  C7    C2   C1    123.01  3.000
 M42  C3    C2   C1    119.77  3.000
 M42  N10   C3   C4    122.34  3.000
 M42  N10   C3   C2    120.50  3.000
 M42  C4    C3   C2    117.15  3.000
 M42  O13   C4   C5    110.09  3.000
 M42  O13   C4   C3    128.05  3.000
 M42  C5    C4   C3    121.83  3.000
 M42  O11   C5   C6    128.43  3.000
 M42  O11   C5   C4    109.09  3.000
 M42  C6    C5   C4    122.47  3.000
 M42  H6    C6   C5    121.88  3.000
 M42  H6    C6   C1    121.68  3.000
 M42  C5    C6   C1    116.44  3.000
 M42  C14   C7   C8    120.70  3.000
 M42  C14   C7   C2    119.66  3.000
 M42  C8    C7   C2    119.64  3.000
 M42  H8    C8   C9    116.32  3.000
 M42  H8    C8   C7    120.37  3.000
 M42  C9    C8   C7    123.32  3.000
 M42  O15   C9   N10   120.89  3.000
 M42  O15   C9   C8    124.24  3.000
 M42  N10   C9   C8    114.86  3.000
 M42  HN10  N10  C9    116.67  3.000
 M42  HN10  N10  C3    118.87  3.000
 M42  C9    N10  C3    124.46  3.000
 M42  C12   O11  C5    106.05  3.000
 M42  H12A  C12  H12   110.83  3.000
 M42  H12A  C12  O13   109.80  3.000
 M42  H12   C12  O13   109.94  3.000
 M42  H12A  C12  O11   109.83  3.000
 M42  H12   C12  O11   109.68  3.000
 M42  O13   C12  O11   106.67  3.000
 M42  C12   O13  C4    105.15  3.000
 M42  H14B  C14  H14A  108.15  3.000
 M42  H14B  C14  H14   107.06  3.000
 M42  H14A  C14  H14   108.24  3.000
 M42  H14B  C14  C7    110.99  3.000
 M42  H14A  C14  C7    111.10  3.000
 M42  H14   C14  C7    111.14  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
 M42  CONST_01  C4    C3   C2   C1    0.00   0.0  0
 M42  CONST_02  C4    C5   C6   C1    0.00   0.0  0
 M42  CONST_03  C5    C6   C1   C2    0.00   0.0  0
 M42  CONST_04  C5    C4   C3   C2    0.00   0.0  0
 M42  CONST_05  C6    C1   C2   C3    0.00   0.0  0
 M42  CONST_06  C6    C5   C4   C3    0.00   0.0  0
 M42  CONST_07  C8    C9   N10  C3    0.00   0.0  0
 M42  CONST_08  O15   C9   N10  C3  180.00   0.0  0
 M42  CONST_09  H6    C6   C1   C2  180.00   0.0  0
 M42  CONST_10  H1    C1   C2   C3  180.00   0.0  0
 M42  CONST_11  HN10  N10  C9   C8  180.00   0.0  0
 M42  Var_01    O11   C12  O13  C4   16.74  30.0  1
 M42  Var_02    O13   C12  O11  C5  -16.57  30.0  1
 M42  Var_03    H14   C14  C7   C2   59.17  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
 M42  plan-1  C1    0.020
 M42  plan-1  C2    0.020
 M42  plan-1  C3    0.020
 M42  plan-1  C4    0.020
 M42  plan-1  C5    0.020
 M42  plan-1  C6    0.020
 M42  plan-1  C7    0.020
 M42  plan-1  C8    0.020
 M42  plan-1  C9    0.020
 M42  plan-1  N10   0.020
 M42  plan-1  O11   0.020
 M42  plan-1  O13   0.020
 M42  plan-1  C14   0.020
 M42  plan-1  O15   0.020
 M42  plan-1  H1    0.020
 M42  plan-1  H6    0.020
 M42  plan-1  H8    0.020
 M42  plan-1  HN10  0.020

