# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 14:51:33 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-methylquinolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)c2ccccc2n1
#
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
 M4A  M4A  '2-methylquinolin-4-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_M4A
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
 M4A  CAA   C  CH3   0  -0.735   3.3002  -1.2097   0.0156
 M4A  NAB   N  NH2   0  -0.852   0.4570   2.7693  -0.0143
 M4A  CAC   C  CR16  0  -0.259  -2.7313  -1.2053  -0.0298
 M4A  CAD   C  CR16  0  -0.258  -2.9538   0.1833  -0.0584
 M4A  CAE   C  CR16  0  -0.304  -1.4547  -1.7004  -0.0011
 M4A  CAF   C  CR16  0  -0.310  -1.8891   1.0469  -0.0485
 M4A  CAG   C  CR16  0  -0.421   1.8260   0.8111   0.0228
 M4A  NAH   N  N     0  -0.491   0.8979  -1.3950   0.0184
 M4A  CAI   C  CR6   0   0.214   1.9348  -0.5897   0.0191
 M4A  CAJ   C  CR6   0   0.394   0.5855   1.4190   0.0157
 M4A  CAK   C  CR66  0   0.174  -0.3368  -0.8351   0.0049
 M4A  CAL   C  CR66  0   0.033  -0.5645   0.5629  -0.0070
 M4A  HAA   H  HCH3  0   0.247   3.9193  -0.8023   0.8160
 M4A  HAAA  H  HCH3  0   0.246   3.2374  -2.2889   0.1369
 M4A  HAAB  H  HCH3  0   0.250   3.8160  -0.9986  -0.9231
 M4A  HNAB  H  HNH2  0   0.396   1.2779   3.3128   0.1957
 M4A  HNAA  H  HNH2  0   0.397  -0.3943   3.1912   0.3143
 M4A  HAC   H  HCR6  0   0.259  -3.5738  -1.8845  -0.0361
 M4A  HAD   H  HCR6  0   0.259  -3.9641   0.5688  -0.0931
 M4A  HAE   H  HCR6  0   0.253  -1.2731  -2.7678   0.0138
 M4A  HAF   H  HCR6  0   0.249  -2.0834   2.1113  -0.0846
 M4A  HAG   H  HCR6  0   0.258   2.7244   1.4170   0.0401

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
 M4A  CAA  CAI   single    1.500  0.020  1.500
 M4A  NAB  CAJ   single    1.357  0.020  1.357
 M4A  CAC  CAD   aromatic  1.407  0.020  1.407
 M4A  CAC  CAE   aromatic  1.370  0.020  1.370
 M4A  CAD  CAF   aromatic  1.371  0.020  1.371
 M4A  CAE  CAK   aromatic  1.414  0.020  1.414
 M4A  CAF  CAL   aromatic  1.411  0.020  1.411
 M4A  CAG  CAI   aromatic  1.405  0.020  1.405
 M4A  CAG  CAJ   aromatic  1.382  0.020  1.382
 M4A  NAH  CAI   aromatic  1.313  0.020  1.313
 M4A  NAH  CAK   aromatic  1.356  0.020  1.356
 M4A  CAJ  CAL   aromatic  1.434  0.020  1.434
 M4A  CAK  CAL   aromatic  1.416  0.020  1.416
 M4A  CAA  HAA   single    0.970  0.020  1.090
 M4A  CAA  HAAA  single    0.970  0.020  1.090
 M4A  CAA  HAAB  single    0.970  0.020  1.090
 M4A  NAB  HNAB  single    0.890  0.020  1.040
 M4A  NAB  HNAA  single    0.890  0.020  1.040
 M4A  CAC  HAC   single    0.930  0.020  1.080
 M4A  CAD  HAD   single    0.930  0.020  1.080
 M4A  CAE  HAE   single    0.930  0.020  1.080
 M4A  CAF  HAF   single    0.930  0.020  1.080
 M4A  CAG  HAG   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
 M4A  HAAB  CAA  HAAA  108.36  3.000
 M4A  HAAB  CAA  HAA   106.89  3.000
 M4A  HAAA  CAA  HAA   108.75  3.000
 M4A  HAAB  CAA  CAI   110.63  3.000
 M4A  HAAA  CAA  CAI   110.94  3.000
 M4A  HAA   CAA  CAI   111.14  3.000
 M4A  HNAA  NAB  HNAB  113.31  3.000
 M4A  HNAA  NAB  CAJ   119.38  3.000
 M4A  HNAB  NAB  CAJ   117.10  3.000
 M4A  HAC   CAC  CAE   119.92  3.000
 M4A  HAC   CAC  CAD   119.75  3.000
 M4A  CAE   CAC  CAD   120.32  3.000
 M4A  HAD   CAD  CAF   120.07  3.000
 M4A  HAD   CAD  CAC   120.01  3.000
 M4A  CAF   CAD  CAC   119.92  3.000
 M4A  HAE   CAE  CAK   118.08  3.000
 M4A  HAE   CAE  CAC   120.87  3.000
 M4A  CAK   CAE  CAC   121.05  3.000
 M4A  HAF   CAF  CAL   120.45  3.000
 M4A  HAF   CAF  CAD   118.66  3.000
 M4A  CAL   CAF  CAD   120.88  3.000
 M4A  HAG   CAG  CAJ   119.90  3.000
 M4A  HAG   CAG  CAI   119.56  3.000
 M4A  CAJ   CAG  CAI   120.54  3.000
 M4A  CAK   NAH  CAI   117.77  3.000
 M4A  NAH   CAI  CAG   123.39  3.000
 M4A  NAH   CAI  CAA   117.75  3.000
 M4A  CAG   CAI  CAA   118.86  3.000
 M4A  CAL   CAJ  CAG   117.23  3.000
 M4A  CAL   CAJ  NAB   121.19  3.000
 M4A  CAG   CAJ  NAB   121.54  3.000
 M4A  CAL   CAK  NAH   123.65  3.000
 M4A  CAL   CAK  CAE   118.49  3.000
 M4A  NAH   CAK  CAE   117.86  3.000
 M4A  CAK   CAL  CAJ   117.40  3.000
 M4A  CAK   CAL  CAF   119.32  3.000
 M4A  CAJ   CAL  CAF   123.28  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
 M4A  CONST_01  CAL   CAF  CAD  CAC    0.00   0.0  0
 M4A  CONST_02  NAH   CAK  CAE  CAC  180.00   0.0  0
 M4A  CONST_03  CAL   CAK  CAE  CAC    0.00   0.0  0
 M4A  CONST_04  CAK   CAE  CAC  CAD    0.00   0.0  0
 M4A  CONST_05  CAJ   CAL  CAF  CAD  180.00   0.0  0
 M4A  CONST_06  CAK   CAL  CAF  CAD    0.00   0.0  0
 M4A  CONST_07  CAF   CAD  CAC  CAE    0.00   0.0  0
 M4A  CONST_08  CAI   NAH  CAK  CAE  180.00   0.0  0
 M4A  CONST_09  CAF   CAL  CAK  CAE    0.00   0.0  0
 M4A  CONST_10  CAJ   CAL  CAK  CAE  180.00   0.0  0
 M4A  CONST_11  CAG   CAJ  CAL  CAF  180.00   0.0  0
 M4A  CONST_12  NAH   CAK  CAL  CAF  180.00   0.0  0
 M4A  CONST_13  CAK   NAH  CAI  CAG    0.00   0.0  0
 M4A  CONST_14  CAK   CAL  CAJ  CAG    0.00   0.0  0
 M4A  CONST_15  CAJ   CAG  CAI  NAH    0.00   0.0  0
 M4A  CONST_16  CAJ   CAL  CAK  NAH    0.00   0.0  0
 M4A  CONST_17  CAL   CAJ  CAG  CAI    0.00   0.0  0
 M4A  CONST_18  CAL   CAK  NAH  CAI    0.00   0.0  0
 M4A  CONST_19  CAJ   CAG  CAI  CAA  180.00   0.0  0
 M4A  CONST_20  CAK   NAH  CAI  CAA  180.00   0.0  0
 M4A  CONST_21  CAI   CAG  CAJ  NAB  180.00   0.0  0
 M4A  CONST_22  CAF   CAL  CAJ  NAB    0.00   0.0  0
 M4A  CONST_23  CAK   CAL  CAJ  NAB  180.00   0.0  0
 M4A  CONST_24  HAF   CAF  CAD  CAC  180.00   0.0  0
 M4A  CONST_25  HAE   CAE  CAC  CAD  180.00   0.0  0
 M4A  CONST_26  HAD   CAD  CAC  CAE  180.00   0.0  0
 M4A  CONST_27  HAC   CAC  CAD  CAF  180.00   0.0  0
 M4A  CONST_28  HAG   CAG  CAI  NAH  180.00   0.0  0
 M4A  CONST_29  HNAB  NAB  CAJ  CAG    0.00   0.0  0
 M4A  Var_01    HAA   CAA  CAI  CAG   51.87  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
 M4A  plan-1  CAA   0.020
 M4A  plan-1  NAB   0.020
 M4A  plan-1  CAC   0.020
 M4A  plan-1  CAD   0.020
 M4A  plan-1  CAE   0.020
 M4A  plan-1  CAF   0.020
 M4A  plan-1  CAG   0.020
 M4A  plan-1  NAH   0.020
 M4A  plan-1  CAI   0.020
 M4A  plan-1  CAJ   0.020
 M4A  plan-1  CAK   0.020
 M4A  plan-1  CAL   0.020
 M4A  plan-1  HAC   0.020
 M4A  plan-1  HAD   0.020
 M4A  plan-1  HAE   0.020
 M4A  plan-1  HAF   0.020
 M4A  plan-1  HAG   0.020
 M4A  plan-2  NAB   0.020
 M4A  plan-2  CAJ   0.020
 M4A  plan-2  HNAB  0.020
 M4A  plan-2  HNAA  0.020

