# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 21:35:13 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-methylquinolin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2cc(N)ccc2n1
#
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
 MQN  MQN  '2-methylquinolin-6-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_MQN
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
 MQN  CAA  C  CH3   0  -0.709   3.8711   0.5833  -0.0060
 MQN  CAI  C  CR6   0   0.217   2.4434   0.1309  -0.0085
 MQN  NAH  N  N     0  -0.451   1.5011   1.0353   0.0446
 MQN  CAL  C  CR66  0   0.172   0.2055   0.6423   0.0454
 MQN  CAF  C  CR16  0  -0.265  -0.8077   1.6249   0.1043
 MQN  CAD  C  CR16  0  -0.292  -2.1256   1.2737   0.1103
 MQN  CAJ  C  CR6   0   0.354  -2.5271  -0.0865   0.0483
 MQN  NAB  N  NH2   0  -0.839  -3.8698  -0.3936   0.1018
 MQN  CAG  C  CR16  0  -0.389  -1.5524  -1.0588  -0.0115
 MQN  CAK  C  CR66  0   0.124  -0.1878  -0.7149  -0.0100
 MQN  CAE  C  CR16  0  -0.172   0.8517  -1.6717  -0.0664
 MQN  CAC  C  CR16  0  -0.304   2.1484  -1.2558  -0.0658
 MQN  H1   H  HCH3  0   0.238   4.3995   0.2271  -0.8918
 MQN  H2   H  HCH3  0   0.242   3.9343   1.6686   0.0176
 MQN  H3   H  HCH3  0   0.239   4.4055   0.1905   0.8607
 MQN  H4   H  HCR6  0   0.236  -0.5167   2.6662   0.1521
 MQN  H5   H  HCR6  0   0.228  -2.8843   2.0450   0.1668
 MQN  H6   H  HNH2  0   0.351  -4.5016   0.3132  -0.2326
 MQN  H7   H  HNH2  0   0.351  -4.1297  -1.3136  -0.2089
 MQN  H8   H  HCR6  0   0.212  -1.8287  -2.1066  -0.0589
 MQN  H9   H  HCR6  0   0.225   0.6105  -2.7271  -0.1090
 MQN  H10  H  HCR6  0   0.231   2.9593  -1.9714  -0.1077

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
 MQN  CAD  CAF  aromatic  1.364  0.020  1.364
 MQN  CAD  CAJ  aromatic  1.420  0.020  1.420
 MQN  CAF  CAL  aromatic  1.413  0.020  1.413
 MQN  NAB  CAJ  single    1.378  0.020  1.378
 MQN  CAJ  CAG  aromatic  1.378  0.020  1.378
 MQN  CAL  NAH  aromatic  1.354  0.020  1.354
 MQN  CAL  CAK  aromatic  1.414  0.020  1.414
 MQN  NAH  CAI  aromatic  1.307  0.020  1.307
 MQN  CAG  CAK  aromatic  1.407  0.020  1.407
 MQN  CAK  CAE  aromatic  1.414  0.020  1.414
 MQN  CAI  CAA  single    1.498  0.020  1.498
 MQN  CAI  CAC  aromatic  1.419  0.020  1.419
 MQN  CAE  CAC  aromatic  1.362  0.020  1.362
 MQN  CAA  H1   single    0.970  0.020  1.090
 MQN  CAA  H2   single    0.970  0.020  1.090
 MQN  CAA  H3   single    0.970  0.020  1.090
 MQN  CAF  H4   single    0.930  0.020  1.080
 MQN  CAD  H5   single    0.930  0.020  1.080
 MQN  NAB  H6   single    0.890  0.020  1.040
 MQN  NAB  H7   single    0.890  0.020  1.040
 MQN  CAG  H8   single    0.930  0.020  1.080
 MQN  CAE  H9   single    0.930  0.020  1.080
 MQN  CAC  H10  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
 MQN  H3   CAA  H2   108.27  3.000
 MQN  H3   CAA  H1   106.86  3.000
 MQN  H2   CAA  H1   108.38  3.000
 MQN  H3   CAA  CAI  111.06  3.000
 MQN  H2   CAA  CAI  110.91  3.000
 MQN  H1   CAA  CAI  111.20  3.000
 MQN  CAC  CAI  NAH  121.87  3.000
 MQN  CAC  CAI  CAA  119.57  3.000
 MQN  NAH  CAI  CAA  118.56  3.000
 MQN  CAL  NAH  CAI  119.27  3.000
 MQN  CAK  CAL  CAF  118.02  3.000
 MQN  CAK  CAL  NAH  123.01  3.000
 MQN  CAF  CAL  NAH  118.98  3.000
 MQN  H4   CAF  CAD  120.49  3.000
 MQN  H4   CAF  CAL  118.57  3.000
 MQN  CAD  CAF  CAL  120.94  3.000
 MQN  H5   CAD  CAJ  119.10  3.000
 MQN  H5   CAD  CAF  119.57  3.000
 MQN  CAJ  CAD  CAF  121.32  3.000
 MQN  CAG  CAJ  NAB  122.24  3.000
 MQN  CAG  CAJ  CAD  118.55  3.000
 MQN  NAB  CAJ  CAD  119.17  3.000
 MQN  H7   NAB  H6   112.22  3.000
 MQN  H7   NAB  CAJ  116.35  3.000
 MQN  H6   NAB  CAJ  116.27  3.000
 MQN  H8   CAG  CAK  118.89  3.000
 MQN  H8   CAG  CAJ  120.22  3.000
 MQN  CAK  CAG  CAJ  120.89  3.000
 MQN  CAE  CAK  CAG  123.20  3.000
 MQN  CAE  CAK  CAL  116.52  3.000
 MQN  CAG  CAK  CAL  120.28  3.000
 MQN  H9   CAE  CAC  120.63  3.000
 MQN  H9   CAE  CAK  119.81  3.000
 MQN  CAC  CAE  CAK  119.56  3.000
 MQN  H10  CAC  CAE  120.77  3.000
 MQN  H10  CAC  CAI  119.47  3.000
 MQN  CAE  CAC  CAI  119.77  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
 MQN  CONST_01  CAF  CAL  NAH  CAI   180.00   0.0  0
 MQN  CONST_02  CAK  CAL  NAH  CAI     0.00   0.0  0
 MQN  CONST_03  CAK  CAE  CAC  CAI     0.00   0.0  0
 MQN  CONST_04  CAD  CAF  CAL  NAH   180.00   0.0  0
 MQN  CONST_05  CAG  CAK  CAL  NAH   180.00   0.0  0
 MQN  CONST_06  CAE  CAK  CAL  NAH     0.00   0.0  0
 MQN  CONST_07  CAE  CAC  CAI  NAH     0.00   0.0  0
 MQN  CONST_08  CAJ  CAD  CAF  CAL     0.00   0.0  0
 MQN  CONST_09  CAC  CAI  NAH  CAL     0.00   0.0  0
 MQN  CONST_10  CAJ  CAG  CAK  CAL     0.00   0.0  0
 MQN  CONST_11  CAC  CAE  CAK  CAL     0.00   0.0  0
 MQN  CONST_12  CAG  CAJ  CAD  CAF     0.00   0.0  0
 MQN  CONST_13  CAG  CAK  CAL  CAF     0.00   0.0  0
 MQN  CONST_14  CAE  CAK  CAL  CAF   180.00   0.0  0
 MQN  CONST_15  CAK  CAL  CAF  CAD     0.00   0.0  0
 MQN  CONST_16  CAK  CAG  CAJ  CAD     0.00   0.0  0
 MQN  CONST_17  CAE  CAK  CAG  CAJ   180.00   0.0  0
 MQN  CONST_18  CAC  CAE  CAK  CAG   180.00   0.0  0
 MQN  CONST_19  CAL  NAH  CAI  CAA   180.00   0.0  0
 MQN  CONST_20  CAE  CAC  CAI  CAA   180.00   0.0  0
 MQN  CONST_21  NAB  CAJ  CAD  CAF   180.00   0.0  0
 MQN  CONST_22  CAK  CAG  CAJ  NAB   180.00   0.0  0
 MQN  CONST_23  H9   CAE  CAC  CAI   180.00   0.0  0
 MQN  CONST_24  H4   CAF  CAL  NAH     0.00   0.0  0
 MQN  CONST_25  H10  CAC  CAI  NAH   180.00   0.0  0
 MQN  CONST_26  H5   CAD  CAF  CAL   180.00   0.0  0
 MQN  CONST_27  H8   CAG  CAK  CAL   180.00   0.0  0
 MQN  Var_01    H1   CAA  CAI  NAH  -122.09  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
 MQN  plan-1  CAA  0.020
 MQN  plan-1  CAI  0.020
 MQN  plan-1  NAH  0.020
 MQN  plan-1  CAL  0.020
 MQN  plan-1  CAF  0.020
 MQN  plan-1  CAD  0.020
 MQN  plan-1  CAJ  0.020
 MQN  plan-1  NAB  0.020
 MQN  plan-1  CAG  0.020
 MQN  plan-1  CAK  0.020
 MQN  plan-1  CAE  0.020
 MQN  plan-1  CAC  0.020
 MQN  plan-1  H4   0.020
 MQN  plan-1  H5   0.020
 MQN  plan-1  H8   0.020
 MQN  plan-1  H9   0.020
 MQN  plan-1  H10  0.020
 MQN  plan-2  CAJ  0.020
 MQN  plan-2  NAB  0.020
 MQN  plan-2  H6   0.020
 MQN  plan-2  H7   0.020

