# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 01:22:11 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-methylquinolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cnc2ccccc2c1N
#
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
 7W1  7W1  '3-methylquinolin-4-amine '  ligand  22  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7W1
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
 7W1  C11   C  CR6   0   0.357  -1.0420   0.7900  -0.0572
 7W1  C01   C  CH3   0  -0.754  -3.4258  -0.0231  -0.0280
 7W1  C02   C  CR6   0  -0.052  -1.9479  -0.2650  -0.0035
 7W1  C03   C  CR16  0  -0.139  -1.4356  -1.5659   0.0721
 7W1  N04   N  N     0  -0.464  -0.1678  -1.8983   0.0942
 7W1  C05   C  CR66  0   0.174   0.7298  -0.8885   0.0306
 7W1  C06   C  CR16  0  -0.296   2.1060  -1.2180   0.0434
 7W1  C07   C  CR16  0  -0.263   3.0644  -0.2447  -0.0286
 7W1  C08   C  CR16  0  -0.257   2.6912   1.1102  -0.1179
 7W1  C09   C  CR16  0  -0.310   1.3671   1.4596  -0.1286
 7W1  C10   C  CR66  0   0.034   0.3548   0.4762  -0.0503
 7W1  N12   N  NH2   0  -0.853  -1.4718   2.0719  -0.1602
 7W1  H011  H  HCH3  0   0.247  -3.7410   0.4716  -0.9501
 7W1  H013  H  HCH3  0   0.257  -3.9755  -0.9607   0.0425
 7W1  H012  H  HCH3  0   0.245  -3.7547   0.6070   0.8033
 7W1  H031  H  HCR6  0   0.246  -2.1468  -2.3871   0.1210
 7W1  H061  H  HCR6  0   0.254   2.3767  -2.2645   0.1094
 7W1  H071  H  HCR6  0   0.259   4.1131  -0.5122  -0.0194
 7W1  H081  H  HCR6  0   0.261   3.4521   1.8764  -0.1804
 7W1  H091  H  HCR6  0   0.248   1.1144   2.5091  -0.2066
 7W1  H121  H  HNH2  0   0.405  -2.4349   2.2700   0.0525
 7W1  H122  H  HNH2  0   0.400  -0.8489   2.8256   0.0722

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
 7W1  C08  C09   aromatic  1.370  0.020  1.370
 7W1  C08  C07   aromatic  1.408  0.020  1.408
 7W1  C09  C10   aromatic  1.413  0.020  1.413
 7W1  C07  C06   aromatic  1.368  0.020  1.368
 7W1  N12  C11   single    1.356  0.020  1.356
 7W1  C10  C11   aromatic  1.432  0.020  1.432
 7W1  C10  C05   aromatic  1.418  0.020  1.418
 7W1  C06  C05   aromatic  1.415  0.020  1.415
 7W1  C11  C02   aromatic  1.392  0.020  1.392
 7W1  C05  N04   aromatic  1.353  0.020  1.353
 7W1  C02  C01   single    1.498  0.020  1.498
 7W1  C02  C03   aromatic  1.400  0.020  1.400
 7W1  N04  C03   aromatic  1.311  0.020  1.311
 7W1  C01  H011  single    0.970  0.020  1.090
 7W1  C01  H013  single    0.970  0.020  1.090
 7W1  C01  H012  single    0.970  0.020  1.090
 7W1  C03  H031  single    0.930  0.020  1.080
 7W1  C06  H061  single    0.930  0.020  1.080
 7W1  C07  H071  single    0.930  0.020  1.080
 7W1  C08  H081  single    0.930  0.020  1.080
 7W1  C09  H091  single    0.930  0.020  1.080
 7W1  N12  H121  single    0.890  0.020  1.040
 7W1  N12  H122  single    0.890  0.020  1.040

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
 7W1  N12   C11  C10   121.12  3.000
 7W1  C10   C11  C02   117.96  3.000
 7W1  N12   C11  C02   120.88  3.000
 7W1  H012  C01  H013  107.16  3.000
 7W1  H012  C01  H011  107.08  3.000
 7W1  H013  C01  H011  107.38  3.000
 7W1  H012  C01  C02   112.17  3.000
 7W1  H013  C01  C02   110.97  3.000
 7W1  H011  C01  C02   111.80  3.000
 7W1  C03   C02  C01   120.79  3.000
 7W1  C03   C02  C11   117.92  3.000
 7W1  C01   C02  C11   121.29  3.000
 7W1  H031  C03  N04   116.12  3.000
 7W1  H031  C03  C02   117.70  3.000
 7W1  N04   C03  C02   126.18  3.000
 7W1  C05   N04  C03   116.86  3.000
 7W1  C10   C05  C06   118.81  3.000
 7W1  C06   C05  N04   118.10  3.000
 7W1  C10   C05  N04   123.08  3.000
 7W1  H061  C06  C07   121.04  3.000
 7W1  H061  C06  C05   117.95  3.000
 7W1  C07   C06  C05   121.01  3.000
 7W1  H071  C07  C08   119.68  3.000
 7W1  H071  C07  C06   120.17  3.000
 7W1  C08   C07  C06   120.15  3.000
 7W1  H081  C08  C09   119.93  3.000
 7W1  H081  C08  C07   119.92  3.000
 7W1  C09   C08  C07   120.15  3.000
 7W1  H091  C09  C10   120.76  3.000
 7W1  H091  C09  C08   118.27  3.000
 7W1  C10   C09  C08   120.96  3.000
 7W1  C09   C10  C05   118.91  3.000
 7W1  C05   C10  C11   117.99  3.000
 7W1  C09   C10  C11   123.10  3.000
 7W1  H122  N12  H121  113.39  3.000
 7W1  H122  N12  C11   119.67  3.000
 7W1  H121  N12  C11   118.26  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
 7W1  CONST_01  C08   C09  C10  C11  180.00   0.0  0
 7W1  CONST_02  C06   C05  C10  C11  180.00   0.0  0
 7W1  CONST_03  N04   C05  C10  C11    0.00   0.0  0
 7W1  CONST_04  N04   C03  C02  C11    0.00   0.0  0
 7W1  CONST_05  C09   C10  C11  C02  180.00   0.0  0
 7W1  CONST_06  C05   C10  C11  C02    0.00   0.0  0
 7W1  CONST_07  C05   N04  C03  C02    0.00   0.0  0
 7W1  CONST_08  C10   C11  C02  C03    0.00   0.0  0
 7W1  CONST_09  C10   C05  N04  C03    0.00   0.0  0
 7W1  CONST_10  C06   C05  N04  C03  180.00   0.0  0
 7W1  CONST_11  C09   C10  C05  N04  180.00   0.0  0
 7W1  CONST_12  C07   C06  C05  N04  180.00   0.0  0
 7W1  CONST_13  C08   C09  C10  C05    0.00   0.0  0
 7W1  CONST_14  C08   C07  C06  C05    0.00   0.0  0
 7W1  CONST_15  C09   C08  C07  C06    0.00   0.0  0
 7W1  CONST_16  C09   C10  C05  C06    0.00   0.0  0
 7W1  CONST_17  C10   C09  C08  C07    0.00   0.0  0
 7W1  CONST_18  C10   C05  C06  C07    0.00   0.0  0
 7W1  CONST_19  C10   C11  C02  C01  180.00   0.0  0
 7W1  CONST_20  N04   C03  C02  C01  180.00   0.0  0
 7W1  CONST_21  N12   C11  C02  C03  180.00   0.0  0
 7W1  CONST_22  N12   C11  C10  C05  180.00   0.0  0
 7W1  CONST_23  N12   C11  C10  C09    0.00   0.0  0
 7W1  CONST_24  H091  C09  C10  C11    0.00   0.0  0
 7W1  CONST_25  H031  C03  C02  C11  180.00   0.0  0
 7W1  CONST_26  H061  C06  C05  N04    0.00   0.0  0
 7W1  CONST_27  H071  C07  C06  C05  180.00   0.0  0
 7W1  CONST_28  H081  C08  C07  C06  180.00   0.0  0
 7W1  Var_01    H011  C01  C02  C11   61.31  30.0  2

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
 7W1  plan-1  C11   0.020
 7W1  plan-1  C01   0.020
 7W1  plan-1  C02   0.020
 7W1  plan-1  C03   0.020
 7W1  plan-1  N04   0.020
 7W1  plan-1  C05   0.020
 7W1  plan-1  C06   0.020
 7W1  plan-1  C07   0.020
 7W1  plan-1  C08   0.020
 7W1  plan-1  C09   0.020
 7W1  plan-1  C10   0.020
 7W1  plan-1  N12   0.020
 7W1  plan-1  H031  0.020
 7W1  plan-1  H061  0.020
 7W1  plan-1  H071  0.020
 7W1  plan-1  H081  0.020
 7W1  plan-1  H091  0.020
 7W1  plan-2  C11   0.020
 7W1  plan-2  N12   0.020
 7W1  plan-2  H121  0.020
 7W1  plan-2  H122  0.020

