# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 20:52:10 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 7-({[2-(3-fluorophenyl)ethyl]amino}methyl)quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2ccc(CNCCc3cccc(F)c3)cc2n1
#
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
 M87  M87  7-({[2-(3-fluorophenyl)ethyl]amino}methyl)quinolin-2-amine  ligand  40  22  .  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_M87
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
 M87  F23   F  F     0  -0.318   6.8907  -2.1422   0.1165
 M87  C23   C  CR6   0   0.539   6.3172  -0.9261   0.1238
 M87  C24   C  CR16  0  -0.426   7.0623   0.1651  -0.2791
 M87  C25   C  CR16  0  -0.225   6.4498   1.4109  -0.2610
 M87  C26   C  CR16  0  -0.320   5.1306   1.5456   0.1491
 M87  C22   C  CR16  0  -0.463   5.0039  -0.8183   0.5365
 M87  C21   C  CR6   0   0.138   4.3940   0.4340   0.5525
 M87  C14   C  CH2   0  -0.531   2.9506   0.5670   0.9448
 M87  C13   C  CH2   0  -0.247   2.0291   0.3215  -0.2483
 M87  N12   N  NH1   0  -0.593   0.6391   0.4557   0.1381
 M87  C11   C  CH2   0  -0.326  -0.2722   0.2403  -0.9696
 M87  C08   C  CR6   0   0.093  -1.7002   0.4319  -0.5389
 M87  C07   C  CR16  0  -0.294  -2.0854   1.6489   0.0674
 M87  C06   C  CR16  0  -0.306  -3.3828   1.8494   0.4545
 M87  C09   C  CR16  0  -0.380  -2.6337  -0.5576  -0.7252
 M87  C10   C  CR66  0   0.235  -3.9800  -0.3824  -0.3327
 M87  N01   N  N     0  -0.506  -4.8565  -1.3939  -0.5356
 M87  C05   C  CR66  0   0.043  -4.3524   0.8441   0.2642
 M87  C04   C  CR16  0  -0.180  -5.7096   0.9874   0.6461
 M87  C03   C  CR16  0  -0.377  -6.5850  -0.0277   0.4330
 M87  C02   C  CR6   0   0.432  -6.1073  -1.2309  -0.1732
 M87  N02   N  NH2   0  -0.835  -6.9854  -2.2370  -0.4252
 M87  H24   H  HCR6  0   0.277   8.0911   0.0465  -0.5926
 M87  H22   H  HCR6  0   0.270   4.4603  -1.7030   0.8460
 M87  H25   H  HCR6  0   0.266   7.0112   2.2840  -0.5669
 M87  H26   H  HCR6  0   0.253   4.6692   2.5256   0.1621
 M87  H141  H  HCH2  0   0.247   2.7123  -0.1475   1.7378
 M87  H142  H  HCH2  0   0.249   2.7589   1.5656   1.3426
 M87  H131  H  HCH2  0   0.227   2.2437   1.0610  -1.0261
 M87  H132  H  HCH2  0   0.200   2.2586  -0.6633  -0.6850
 M87  H12   H  HNH1  0   0.343   0.4319  -0.2187   0.8663
 M87  H111  H  HCH2  0   0.239  -0.0314   0.9732  -1.7469
 M87  H112  H  HCH2  0   0.216  -0.1597  -0.7497  -1.4360
 M87  H07   H  HCR6  0   0.245  -1.3433   2.4212   0.2223
 M87  H09   H  HCR6  0   0.244  -2.3496  -1.5004  -1.1792
 M87  H06   H  HCR6  0   0.253  -3.6804   2.7853   0.9130
 M87  H04   H  HCR6  0   0.267  -6.0426   1.9099   1.1061
 M87  H03   H  HCR6  0   0.272  -7.6266   0.0611   0.7133
 M87  H021  H  HNH2  0   0.384  -6.5956  -3.1404  -0.6367
 M87  H022  H  HNH2  0   0.395  -7.8486  -2.2596   0.0898

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
 M87  F23  C23   single    1.345  0.020  1.345
 M87  C23  C24   aromatic  1.381  0.020  1.381
 M87  C23  C22   aromatic  1.381  0.020  1.381
 M87  C24  C25   aromatic  1.388  0.020  1.388
 M87  C25  C26   aromatic  1.388  0.020  1.388
 M87  C26  C21   aromatic  1.393  0.020  1.393
 M87  C22  C21   aromatic  1.393  0.020  1.393
 M87  C21  C14   single    1.502  0.020  1.502
 M87  C14  C13   single    1.527  0.020  1.527
 M87  C13  N12   single    1.449  0.020  1.449
 M87  N12  C11   single    1.450  0.020  1.450
 M87  C11  C08   single    1.504  0.020  1.504
 M87  C08  C07   aromatic  1.413  0.020  1.413
 M87  C08  C09   aromatic  1.373  0.020  1.373
 M87  C07  C06   aromatic  1.369  0.020  1.369
 M87  C06  C05   aromatic  1.410  0.020  1.410
 M87  C09  C10   aromatic  1.413  0.020  1.413
 M87  C10  N01   aromatic  1.354  0.020  1.354
 M87  C10  C05   aromatic  1.414  0.020  1.414
 M87  N01  C02   aromatic  1.312  0.020  1.312
 M87  C05  C04   aromatic  1.417  0.020  1.417
 M87  C04  C03   aromatic  1.357  0.020  1.357
 M87  C03  C02   aromatic  1.429  0.020  1.429
 M87  C02  N02   single    1.359  0.020  1.359
 M87  C24  H24   single    0.930  0.020  1.080
 M87  C22  H22   single    0.930  0.020  1.080
 M87  C25  H25   single    0.930  0.020  1.080
 M87  C26  H26   single    0.930  0.020  1.080
 M87  C14  H141  single    0.970  0.020  1.090
 M87  C14  H142  single    0.970  0.020  1.090
 M87  C13  H131  single    0.970  0.020  1.090
 M87  C13  H132  single    0.970  0.020  1.090
 M87  N12  H12   single    0.890  0.020  1.040
 M87  C11  H111  single    0.970  0.020  1.090
 M87  C11  H112  single    0.970  0.020  1.090
 M87  C07  H07   single    0.930  0.020  1.080
 M87  C09  H09   single    0.930  0.020  1.080
 M87  C06  H06   single    0.930  0.020  1.080
 M87  C04  H04   single    0.930  0.020  1.080
 M87  C03  H03   single    0.930  0.020  1.080
 M87  N02  H021  single    0.890  0.020  1.040
 M87  N02  H022  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
 M87  C22   C23  C24   122.58  3.000
 M87  C22   C23  F23   118.55  3.000
 M87  C24   C23  F23   118.87  3.000
 M87  H24   C24  C25   121.44  3.000
 M87  H24   C24  C23   120.71  3.000
 M87  C25   C24  C23   117.85  3.000
 M87  H25   C25  C26   119.89  3.000
 M87  H25   C25  C24   119.44  3.000
 M87  C26   C25  C24   120.67  3.000
 M87  H26   C26  C21   119.55  3.000
 M87  H26   C26  C25   119.74  3.000
 M87  C21   C26  C25   120.71  3.000
 M87  H22   C22  C21   120.74  3.000
 M87  H22   C22  C23   119.92  3.000
 M87  C21   C22  C23   119.34  3.000
 M87  C14   C21  C22   120.23  3.000
 M87  C14   C21  C26   120.87  3.000
 M87  C22   C21  C26   118.85  3.000
 M87  H142  C14  H141  107.16  3.000
 M87  H142  C14  C13   109.01  3.000
 M87  H141  C14  C13   109.26  3.000
 M87  H142  C14  C21   110.18  3.000
 M87  H141  C14  C21   109.94  3.000
 M87  C13   C14  C21   111.20  3.000
 M87  H132  C13  H131  106.35  3.000
 M87  H132  C13  N12   112.86  3.000
 M87  H131  C13  N12   108.36  3.000
 M87  H132  C13  C14   109.13  3.000
 M87  H131  C13  C14   109.16  3.000
 M87  N12   C13  C14   110.83  3.000
 M87  H12   N12  C11   108.74  3.000
 M87  H12   N12  C13   109.02  3.000
 M87  C11   N12  C13   112.66  3.000
 M87  H112  C11  H111  106.19  3.000
 M87  H112  C11  C08   109.46  3.000
 M87  H111  C11  C08   109.08  3.000
 M87  H112  C11  N12   113.15  3.000
 M87  H111  C11  N12   107.73  3.000
 M87  C08   C11  N12   111.04  3.000
 M87  C09   C08  C07   119.57  3.000
 M87  C09   C08  C11   120.99  3.000
 M87  C07   C08  C11   119.44  3.000
 M87  H07   C07  C06   120.34  3.000
 M87  H07   C07  C08   119.27  3.000
 M87  C06   C07  C08   120.39  3.000
 M87  H06   C06  C05   118.95  3.000
 M87  H06   C06  C07   120.42  3.000
 M87  C05   C06  C07   120.62  3.000
 M87  H09   C09  C10   118.27  3.000
 M87  H09   C09  C08   120.35  3.000
 M87  C10   C09  C08   121.37  3.000
 M87  C05   C10  N01   122.74  3.000
 M87  C05   C10  C09   118.41  3.000
 M87  N01   C10  C09   118.85  3.000
 M87  C02   N01  C10   118.87  3.000
 M87  C04   C05  C10   116.98  3.000
 M87  C04   C05  C06   123.38  3.000
 M87  C10   C05  C06   119.63  3.000
 M87  H04   C04  C03   120.35  3.000
 M87  H04   C04  C05   119.67  3.000
 M87  C03   C04  C05   119.98  3.000
 M87  H03   C03  C02   120.03  3.000
 M87  H03   C03  C04   121.24  3.000
 M87  C02   C03  C04   118.72  3.000
 M87  N02   C02  C03   119.07  3.000
 M87  N02   C02  N01   118.21  3.000
 M87  C03   C02  N01   122.69  3.000
 M87  H022  N02  H021  114.83  3.000
 M87  H022  N02  C02   118.46  3.000
 M87  H021  N02  C02   116.96  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
 M87  CONST_01  C26  C25  C24  C23     0.00   0.0  0
 M87  CONST_02  C26  C21  C22  C23     0.00   0.0  0
 M87  CONST_03  C21  C22  C23  C24     0.00   0.0  0
 M87  CONST_04  C21  C26  C25  C24     0.00   0.0  0
 M87  CONST_05  C22  C23  C24  C25     0.00   0.0  0
 M87  CONST_06  C22  C21  C26  C25     0.00   0.0  0
 M87  CONST_07  C05  C06  C07  C08     0.00   0.0  0
 M87  CONST_08  N01  C10  C09  C08   180.00   0.0  0
 M87  CONST_09  C05  C10  C09  C08     0.00   0.0  0
 M87  CONST_10  C10  C09  C08  C07     0.00   0.0  0
 M87  CONST_11  C10  C05  C06  C07     0.00   0.0  0
 M87  CONST_12  C04  C05  C06  C07   180.00   0.0  0
 M87  CONST_13  C09  C08  C07  C06     0.00   0.0  0
 M87  CONST_14  C09  C10  C05  C06     0.00   0.0  0
 M87  CONST_15  N01  C10  C05  C06   180.00   0.0  0
 M87  CONST_16  C03  C04  C05  C06   180.00   0.0  0
 M87  CONST_17  C02  N01  C10  C09   180.00   0.0  0
 M87  CONST_18  C04  C05  C10  C09   180.00   0.0  0
 M87  CONST_19  C03  C02  N01  C10     0.00   0.0  0
 M87  CONST_20  C03  C04  C05  C10     0.00   0.0  0
 M87  CONST_21  C04  C05  C10  N01     0.00   0.0  0
 M87  CONST_22  C04  C03  C02  N01     0.00   0.0  0
 M87  CONST_23  C02  N01  C10  C05     0.00   0.0  0
 M87  CONST_24  C02  C03  C04  C05     0.00   0.0  0
 M87  CONST_25  C25  C24  C23  F23   180.00   0.0  0
 M87  CONST_26  C21  C22  C23  F23   180.00   0.0  0
 M87  CONST_27  C14  C21  C22  C23   180.00   0.0  0
 M87  CONST_28  C14  C21  C26  C25   180.00   0.0  0
 M87  CONST_29  C06  C07  C08  C11   180.00   0.0  0
 M87  CONST_30  C10  C09  C08  C11   180.00   0.0  0
 M87  CONST_31  N02  C02  N01  C10   180.00   0.0  0
 M87  CONST_32  N02  C02  C03  C04   180.00   0.0  0
 M87  CONST_33  H25  C25  C24  C23   180.00   0.0  0
 M87  CONST_34  H22  C22  C23  C24   180.00   0.0  0
 M87  CONST_35  H26  C26  C25  C24   180.00   0.0  0
 M87  CONST_36  H24  C24  C25  C26   180.00   0.0  0
 M87  CONST_37  H06  C06  C07  C08   180.00   0.0  0
 M87  CONST_38  H09  C09  C08  C07   180.00   0.0  0
 M87  CONST_39  H04  C04  C05  C06     0.00   0.0  0
 M87  CONST_40  H07  C07  C08  C09   180.00   0.0  0
 M87  CONST_41  H03  C03  C02  N01   180.00   0.0  0
 M87  Var_01    C13  C14  C21  C26    92.55  30.0  2
 M87  Var_02    C07  C08  C11  N12    55.48  30.0  2
 M87  Var_03    N12  C13  C14  C21  -179.83  30.0  3
 M87  Var_04    C08  C11  N12  C13  -178.16  30.0  3
 M87  Var_05    C11  N12  C13  C14   179.55  30.0  3

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
 M87  plan-1  F23   0.020
 M87  plan-1  C23   0.020
 M87  plan-1  C24   0.020
 M87  plan-1  C25   0.020
 M87  plan-1  C26   0.020
 M87  plan-1  C22   0.020
 M87  plan-1  C21   0.020
 M87  plan-1  C14   0.020
 M87  plan-1  H24   0.020
 M87  plan-1  H22   0.020
 M87  plan-1  H25   0.020
 M87  plan-1  H26   0.020
 M87  plan-2  C11   0.020
 M87  plan-2  C08   0.020
 M87  plan-2  C07   0.020
 M87  plan-2  C06   0.020
 M87  plan-2  C09   0.020
 M87  plan-2  C10   0.020
 M87  plan-2  N01   0.020
 M87  plan-2  C05   0.020
 M87  plan-2  C04   0.020
 M87  plan-2  C03   0.020
 M87  plan-2  C02   0.020
 M87  plan-2  N02   0.020
 M87  plan-2  H07   0.020
 M87  plan-2  H09   0.020
 M87  plan-2  H06   0.020
 M87  plan-2  H04   0.020
 M87  plan-2  H03   0.020
 M87  plan-3  C02   0.020
 M87  plan-3  N02   0.020
 M87  plan-3  H021  0.020
 M87  plan-3  H022  0.020

