# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 16:04:56 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: quinolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccnc2ccccc12
#
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
 1LM  1LM  'quinolin-4-amine         '  ligand  19  11  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1LM
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
 1LM  C01  C  CR16  0  -0.256   2.3209  -1.1162   0.0625
 1LM  C02  C  CR16  0  -0.258   2.7024   0.2381   0.0288
 1LM  C03  C  CR16  0  -0.296   1.7513   1.2213  -0.0038
 1LM  C04  C  CR66  0   0.180   0.3725   0.9036  -0.0068
 1LM  C05  C  CR66  0   0.024  -0.0096  -0.4624   0.0167
 1LM  C06  C  CR16  0  -0.306   0.9936  -1.4556   0.0575
 1LM  C07  C  CR6   0   0.397  -1.4107  -0.7671   0.0068
 1LM  C08  C  CR16  0  -0.420  -2.2877   0.3064  -0.0097
 1LM  C09  C  CR16  0  -0.091  -1.7852   1.6086  -0.0249
 1LM  N10  N  N     0  -0.468  -0.5135   1.9286  -0.0285
 1LM  N11  N  NH2   0  -0.851  -1.8556  -2.0434   0.0559
 1LM  H1   H  HCR6  0   0.262   3.0763  -1.8895   0.0957
 1LM  H2   H  HCR6  0   0.260   3.7528   0.4989   0.0321
 1LM  H3   H  HCR6  0   0.255   2.0304   2.2674  -0.0253
 1LM  H4   H  HCR6  0   0.249   0.7305  -2.5049   0.0937
 1LM  H5   H  HCR6  0   0.265  -3.3582   0.1458  -0.0172
 1LM  H6   H  HCR6  0   0.254  -2.4915   2.4331  -0.0415
 1LM  H7   H  HNH2  0   0.401  -1.2550  -2.7989  -0.2238
 1LM  H8   H  HNH2  0   0.399  -2.8328  -2.2093  -0.1169

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
 1LM  C01  C06  aromatic  1.370  0.020  1.370
 1LM  C01  C02  aromatic  1.407  0.020  1.407
 1LM  C06  C05  aromatic  1.412  0.020  1.412
 1LM  C02  C03  aromatic  1.368  0.020  1.368
 1LM  N11  C07  single    1.352  0.020  1.352
 1LM  C05  C07  aromatic  1.434  0.020  1.434
 1LM  C05  C04  aromatic  1.419  0.020  1.419
 1LM  C07  C08  aromatic  1.386  0.020  1.386
 1LM  C03  C04  aromatic  1.415  0.020  1.415
 1LM  C04  N10  aromatic  1.355  0.020  1.355
 1LM  C08  C09  aromatic  1.396  0.020  1.396
 1LM  N10  C09  aromatic  1.311  0.020  1.311
 1LM  C01  H1   single    0.930  0.020  1.080
 1LM  C02  H2   single    0.930  0.020  1.080
 1LM  C03  H3   single    0.930  0.020  1.080
 1LM  C06  H4   single    0.930  0.020  1.080
 1LM  C08  H5   single    0.930  0.020  1.080
 1LM  C09  H6   single    0.930  0.020  1.080
 1LM  N11  H7   single    0.890  0.020  1.040
 1LM  N11  H8   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
 1LM  H1   C01  C06  119.98  3.000
 1LM  H1   C01  C02  119.96  3.000
 1LM  C06  C01  C02  120.06  3.000
 1LM  H2   C02  C03  120.10  3.000
 1LM  H2   C02  C01  119.66  3.000
 1LM  C03  C02  C01  120.23  3.000
 1LM  H3   C03  C04  117.91  3.000
 1LM  H3   C03  C02  121.02  3.000
 1LM  C04  C03  C02  121.07  3.000
 1LM  N10  C04  C05  123.54  3.000
 1LM  N10  C04  C03  117.86  3.000
 1LM  C05  C04  C03  118.60  3.000
 1LM  C07  C05  C06  123.02  3.000
 1LM  C07  C05  C04  117.88  3.000
 1LM  C06  C05  C04  119.10  3.000
 1LM  H4   C06  C05  120.66  3.000
 1LM  H4   C06  C01  118.40  3.000
 1LM  C05  C06  C01  120.94  3.000
 1LM  N11  C07  C08  121.54  3.000
 1LM  C08  C07  C05  116.98  3.000
 1LM  N11  C07  C05  121.44  3.000
 1LM  H5   C08  C09  119.62  3.000
 1LM  H5   C08  C07  120.72  3.000
 1LM  C09  C08  C07  119.66  3.000
 1LM  H6   C09  N10  116.46  3.000
 1LM  H6   C09  C08  118.32  3.000
 1LM  N10  C09  C08  125.23  3.000
 1LM  C09  N10  C04  116.71  3.000
 1LM  H8   N11  H7   114.12  3.000
 1LM  H8   N11  C07  117.96  3.000
 1LM  H7   N11  C07  120.18  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
 1LM  CONST_01  C07  C05  C06  C01  180.00  0.0  0
 1LM  CONST_02  C04  C05  C06  C01    0.00  0.0  0
 1LM  CONST_03  C04  C03  C02  C01    0.00  0.0  0
 1LM  CONST_04  C05  C06  C01  C02    0.00  0.0  0
 1LM  CONST_05  C05  C04  C03  C02    0.00  0.0  0
 1LM  CONST_06  N10  C04  C03  C02  180.00  0.0  0
 1LM  CONST_07  C06  C01  C02  C03    0.00  0.0  0
 1LM  CONST_08  C06  C05  C04  C03    0.00  0.0  0
 1LM  CONST_09  C07  C05  C04  C03  180.00  0.0  0
 1LM  CONST_10  C09  N10  C04  C03  180.00  0.0  0
 1LM  CONST_11  C08  C07  C05  C04    0.00  0.0  0
 1LM  CONST_12  C08  C09  N10  C04    0.00  0.0  0
 1LM  CONST_13  C09  C08  C07  C05    0.00  0.0  0
 1LM  CONST_14  C09  N10  C04  C05    0.00  0.0  0
 1LM  CONST_15  C08  C07  C05  C06  180.00  0.0  0
 1LM  CONST_16  N10  C04  C05  C06  180.00  0.0  0
 1LM  CONST_17  N10  C04  C05  C07    0.00  0.0  0
 1LM  CONST_18  N10  C09  C08  C07    0.00  0.0  0
 1LM  CONST_19  N11  C07  C05  C04  180.00  0.0  0
 1LM  CONST_20  N11  C07  C05  C06    0.00  0.0  0
 1LM  CONST_21  N11  C07  C08  C09  180.00  0.0  0
 1LM  CONST_22  H3   C03  C02  C01  180.00  0.0  0
 1LM  CONST_23  H4   C06  C01  C02  180.00  0.0  0
 1LM  CONST_24  H1   C01  C02  C03  180.00  0.0  0
 1LM  CONST_25  H2   C02  C03  C04  180.00  0.0  0
 1LM  CONST_26  H6   C09  N10  C04  180.00  0.0  0
 1LM  CONST_27  H5   C08  C07  C05  180.00  0.0  0
 1LM  CONST_29  H8   N11  C07  C05  180.00  0.0  0

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
 1LM  plan-1  C01  0.020
 1LM  plan-1  C02  0.020
 1LM  plan-1  C03  0.020
 1LM  plan-1  C04  0.020
 1LM  plan-1  C05  0.020
 1LM  plan-1  C06  0.020
 1LM  plan-1  C07  0.020
 1LM  plan-1  C08  0.020
 1LM  plan-1  C09  0.020
 1LM  plan-1  N10  0.020
 1LM  plan-1  N11  0.020
 1LM  plan-1  H1   0.020
 1LM  plan-1  H2   0.020
 1LM  plan-1  H3   0.020
 1LM  plan-1  H4   0.020
 1LM  plan-1  H5   0.020
 1LM  plan-1  H6   0.020
 1LM  plan-2  C07  0.020
 1LM  plan-2  N11  0.020
 1LM  plan-2  H7   0.020
 1LM  plan-2  H8   0.020

