# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 15:50:21 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 4-methylquinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)nc2ccccc12
#
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
 M5K  M5K  '4-methylquinolin-2-amine '  ligand  22  12  .  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_M5K
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
 M5K  C01   C  CH3   0  -0.749   0.4774   2.8663  -0.0162
 M5K  C02   C  CR6   0   0.208   0.6174   1.3769  -0.0194
 M5K  C03   C  CR16  0  -0.446   1.8437   0.7884  -0.0137
 M5K  C12   C  CR66  0   0.021  -0.5362   0.5303  -0.0318
 M5K  C04   C  CR6   0   0.447   1.9567  -0.6356  -0.0188
 M5K  N05   N  NH2   0  -0.839   3.1932  -1.1929  -0.0608
 M5K  N06   N  N     0  -0.512   0.9139  -1.4300  -0.0240
 M5K  C08   C  CR16  0  -0.307  -1.4431  -1.7260  -0.0419
 M5K  C07   C  CR66  0   0.206  -0.3199  -0.8700  -0.0330
 M5K  C10   C  CR16  0  -0.261  -2.9299   0.1734  -0.0497
 M5K  C11   C  CR16  0  -0.334  -1.8545   1.0271  -0.0404
 M5K  C09   C  CR16  0  -0.261  -2.7166  -1.2157  -0.0503
 M5K  H011  H  HCH3  0   0.254  -0.0621   3.2133  -0.8991
 M5K  H012  H  HCH3  0   0.254  -0.0819   3.2092   0.8559
 M5K  H013  H  HCH3  0   0.260   1.4511   3.3518  -0.0037
 M5K  H03   H  HCR6  0   0.264   2.7431   1.3928  -0.0058
 M5K  H051  H  HNH2  0   0.395   3.9854  -0.6373   0.2121
 M5K  H052  H  HNH2  0   0.385   3.2671  -2.1766   0.1387
 M5K  H08   H  HCR6  0   0.250  -1.2748  -2.7958  -0.0424
 M5K  H09   H  HCR6  0   0.256  -3.5643  -1.8888  -0.0583
 M5K  H10   H  HCR6  0   0.254  -3.9381   0.5662  -0.0562
 M5K  H11   H  HCR6  0   0.256  -2.0206   2.0970  -0.0391

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
 M5K  C01  C02   single    1.496  0.020  1.496
 M5K  C02  C03   aromatic  1.360  0.020  1.360
 M5K  C02  C12   aromatic  1.431  0.020  1.431
 M5K  C03  C04   aromatic  1.428  0.020  1.428
 M5K  C04  N05   single    1.357  0.020  1.357
 M5K  C04  N06   aromatic  1.311  0.020  1.311
 M5K  N06  C07   aromatic  1.355  0.020  1.355
 M5K  C07  C08   aromatic  1.412  0.020  1.412
 M5K  C07  C12   aromatic  1.417  0.020  1.417
 M5K  C08  C09   aromatic  1.372  0.020  1.372
 M5K  C09  C10   aromatic  1.405  0.020  1.405
 M5K  C10  C11   aromatic  1.373  0.020  1.373
 M5K  C11  C12   aromatic  1.409  0.020  1.409
 M5K  C01  H011  single    0.970  0.020  1.090
 M5K  C01  H012  single    0.970  0.020  1.090
 M5K  C01  H013  single    0.970  0.020  1.090
 M5K  C03  H03   single    0.930  0.020  1.080
 M5K  N05  H051  single    0.890  0.020  1.040
 M5K  N05  H052  single    0.890  0.020  1.040
 M5K  C08  H08   single    0.930  0.020  1.080
 M5K  C09  H09   single    0.930  0.020  1.080
 M5K  C10  H10   single    0.930  0.020  1.080
 M5K  C11  H11   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
 M5K  H013  C01  H012  108.01  3.000
 M5K  H013  C01  H011  108.04  3.000
 M5K  H012  C01  H011  107.05  3.000
 M5K  H013  C01  C02   111.13  3.000
 M5K  H012  C01  C02   111.26  3.000
 M5K  H011  C01  C02   111.17  3.000
 M5K  C12   C02  C03   118.09  3.000
 M5K  C12   C02  C01   120.90  3.000
 M5K  C03   C02  C01   121.01  3.000
 M5K  H03   C03  C04   119.36  3.000
 M5K  H03   C03  C02   120.46  3.000
 M5K  C04   C03  C02   120.18  3.000
 M5K  C11   C12  C07   119.43  3.000
 M5K  C11   C12  C02   123.08  3.000
 M5K  C07   C12  C02   117.49  3.000
 M5K  N06   C04  N05   118.42  3.000
 M5K  N06   C04  C03   122.76  3.000
 M5K  N05   C04  C03   118.80  3.000
 M5K  H052  N05  H051  115.36  3.000
 M5K  H052  N05  C04   117.54  3.000
 M5K  H051  N05  C04   118.86  3.000
 M5K  C07   N06  C04   118.29  3.000
 M5K  H08   C08  C09   120.78  3.000
 M5K  H08   C08  C07   118.37  3.000
 M5K  C09   C08  C07   120.85  3.000
 M5K  C08   C07  N06   118.28  3.000
 M5K  C08   C07  C12   118.53  3.000
 M5K  N06   C07  C12   123.19  3.000
 M5K  H10   C10  C09   120.02  3.000
 M5K  H10   C10  C11   120.27  3.000
 M5K  C09   C10  C11   119.71  3.000
 M5K  H11   C11  C10   119.62  3.000
 M5K  H11   C11  C12   119.47  3.000
 M5K  C10   C11  C12   120.91  3.000
 M5K  H09   C09  C10   119.72  3.000
 M5K  H09   C09  C08   119.71  3.000
 M5K  C10   C09  C08   120.57  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
 M5K  CONST_01  N06   C04  C03  C02    0.00   0.0  0
 M5K  CONST_02  N06   C07  C12  C02    0.00   0.0  0
 M5K  CONST_03  C08   C07  C12  C02  180.00   0.0  0
 M5K  CONST_04  C10   C11  C12  C02  180.00   0.0  0
 M5K  CONST_05  C07   C12  C02  C03    0.00   0.0  0
 M5K  CONST_06  C11   C12  C02  C03  180.00   0.0  0
 M5K  CONST_07  C07   N06  C04  C03    0.00   0.0  0
 M5K  CONST_08  C04   C03  C02  C12    0.00   0.0  0
 M5K  CONST_09  C04   N06  C07  C12    0.00   0.0  0
 M5K  CONST_10  C09   C08  C07  C12    0.00   0.0  0
 M5K  CONST_11  C09   C10  C11  C12    0.00   0.0  0
 M5K  CONST_12  C08   C07  N06  C04  180.00   0.0  0
 M5K  CONST_13  C09   C08  C07  N06  180.00   0.0  0
 M5K  CONST_14  C11   C12  C07  N06  180.00   0.0  0
 M5K  CONST_15  C11   C12  C07  C08    0.00   0.0  0
 M5K  CONST_16  C11   C10  C09  C08    0.00   0.0  0
 M5K  CONST_17  C10   C09  C08  C07    0.00   0.0  0
 M5K  CONST_18  C10   C11  C12  C07    0.00   0.0  0
 M5K  CONST_19  C04   C03  C02  C01  180.00   0.0  0
 M5K  CONST_20  C07   C12  C02  C01  180.00   0.0  0
 M5K  CONST_21  C11   C12  C02  C01    0.00   0.0  0
 M5K  CONST_22  N05   C04  C03  C02  180.00   0.0  0
 M5K  CONST_23  C07   N06  C04  N05  180.00   0.0  0
 M5K  CONST_24  H11   C11  C12  C02    0.00   0.0  0
 M5K  CONST_25  H03   C03  C02  C12  180.00   0.0  0
 M5K  CONST_26  H08   C08  C07  C12  180.00   0.0  0
 M5K  CONST_27  H10   C10  C11  C12  180.00   0.0  0
 M5K  CONST_28  H09   C09  C08  C07  180.00   0.0  0
 M5K  CONST_30  H052  N05  C04  C03  180.00   0.0  0
 M5K  Var_01    H011  C01  C02  C03  120.08  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
 M5K  plan-1  C01   0.020
 M5K  plan-1  C02   0.020
 M5K  plan-1  C03   0.020
 M5K  plan-1  C12   0.020
 M5K  plan-1  C04   0.020
 M5K  plan-1  N05   0.020
 M5K  plan-1  N06   0.020
 M5K  plan-1  C08   0.020
 M5K  plan-1  C07   0.020
 M5K  plan-1  C10   0.020
 M5K  plan-1  C11   0.020
 M5K  plan-1  C09   0.020
 M5K  plan-1  H03   0.020
 M5K  plan-1  H08   0.020
 M5K  plan-1  H09   0.020
 M5K  plan-1  H10   0.020
 M5K  plan-1  H11   0.020
 M5K  plan-2  C04   0.020
 M5K  plan-2  N05   0.020
 M5K  plan-2  H051  0.020
 M5K  plan-2  H052  0.020

