# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 19:38:48 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 7-{2-[(3-fluorobenzyl)amino]ethyl}quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2ccc(CCNCc3cccc(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
 M7K  M7K  7-{2-[(3-fluorobenzyl)amino]ethyl}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_M7K
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
 M7K  N01   N  N     0  -0.507  -4.7458  -1.2910  -0.5072
 M7K  C02   C  CR6   0   0.434  -5.9974  -1.2142  -0.1193
 M7K  N02   N  NH2   0  -0.835  -6.8071  -2.2811  -0.3423
 M7K  C03   C  CR16  0  -0.379  -6.5475  -0.0426   0.4900
 M7K  C04   C  CR16  0  -0.179  -5.7432   1.0341   0.6762
 M7K  C05   C  CR66  0   0.041  -4.3866   0.9842   0.2662
 M7K  C06   C  CR16  0  -0.304  -3.4891   2.0575   0.4262
 M7K  C07   C  CR16  0  -0.311  -2.1883   1.9452   0.0112
 M7K  C08   C  CR6   0   0.122  -1.7244   0.7529  -0.5890
 M7K  C09   C  CR16  0  -0.378  -2.5927  -0.3010  -0.7488
 M7K  C10   C  CR66  0   0.235  -3.9385  -0.2183  -0.3289
 M7K  C11   C  CH2   0  -0.530  -0.2833   0.6423  -0.9974
 M7K  C12   C  CH2   0  -0.247   0.6151   0.3540   0.2032
 M7K  N13   N  NH1   0  -0.596   2.0079   0.3070  -0.1949
 M7K  C14   C  CH2   0  -0.312   2.8994   0.0451   0.9162
 M7K  C21   C  CR6   0   0.102   4.3452   0.1141   0.5000
 M7K  C22   C  CR16  0  -0.472   5.2513  -0.8321   0.9671
 M7K  C23   C  CR6   0   0.540   6.5828  -0.7277   0.6098
 M7K  C24   C  CR16  0  -0.426   7.0552   0.2791  -0.2069
 M7K  C25   C  CR16  0  -0.225   6.1418   1.2157  -0.6765
 M7K  C26   C  CR16  0  -0.301   4.8015   1.1369  -0.3302
 M7K  F27   F  F     0  -0.319   7.4463  -1.6492   1.0719
 M7K  HN02  H  HNH2  0   0.385  -6.3629  -3.1587  -0.5556
 M7K  HN0A  H  HNH2  0   0.395  -7.6621  -2.3526   0.1820
 M7K  H03   H  HCR6  0   0.272  -7.5862  -0.0282   0.7941
 M7K  H04   H  HCR6  0   0.267  -6.1300   1.9348   1.1374
 M7K  H06   H  HCR6  0   0.254  -3.8421   2.9759   0.8809
 M7K  H07   H  HCR6  0   0.247  -1.5044   2.7760   0.1386
 M7K  H09   H  HCR6  0   0.241  -2.2546  -1.2247  -1.2052
 M7K  H11   H  HCH2  0   0.245  -0.1646  -0.1530  -1.7378
 M7K  H11A  H  HCH2  0   0.244   0.0469   1.5721  -1.4677
 M7K  H12   H  HCH2  0   0.226   0.4976   1.1522   0.9428
 M7K  H12A  H  HCH2  0   0.200   0.2757  -0.5733   0.6903
 M7K  HN13  H  HNH1  0   0.345   2.1301  -0.4207  -0.8900
 M7K  H14   H  HCH2  0   0.245   2.7184   0.8104   1.6786
 M7K  H14A  H  HCH2  0   0.218   2.7078  -0.9204   1.4076
 M7K  H22   H  HCR6  0   0.271   4.9234  -1.6476   1.6010
 M7K  H24   H  HCR6  0   0.277   8.1027   0.3308  -0.4732
 M7K  H25   H  HCR6  0   0.265   6.4868   2.0151  -1.3193
 M7K  H26   H  HCR6  0   0.250   4.1013   1.8698  -0.7082

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
 M7K  C02  N01   aromatic  1.313  0.020  1.313
 M7K  C10  N01   aromatic  1.354  0.020  1.354
 M7K  C03  C02   aromatic  1.431  0.020  1.431
 M7K  C02  N02   single    1.358  0.020  1.358
 M7K  N02  HN02  single    0.890  0.020  1.040
 M7K  N02  HN0A  single    0.890  0.020  1.040
 M7K  C04  C03   aromatic  1.357  0.020  1.357
 M7K  C03  H03   single    0.930  0.020  1.080
 M7K  C04  C05   aromatic  1.418  0.020  1.418
 M7K  C04  H04   single    0.930  0.020  1.080
 M7K  C06  C05   aromatic  1.408  0.020  1.408
 M7K  C05  C10   aromatic  1.415  0.020  1.415
 M7K  C06  C07   aromatic  1.370  0.020  1.370
 M7K  C06  H06   single    0.930  0.020  1.080
 M7K  C07  C08   aromatic  1.413  0.020  1.413
 M7K  C07  H07   single    0.930  0.020  1.080
 M7K  C08  C09   aromatic  1.375  0.020  1.375
 M7K  C08  C11   single    1.502  0.020  1.502
 M7K  C10  C09   aromatic  1.412  0.020  1.412
 M7K  C09  H09   single    0.930  0.020  1.080
 M7K  C12  C11   single    1.527  0.020  1.527
 M7K  C11  H11   single    0.970  0.020  1.090
 M7K  C11  H11A  single    0.970  0.020  1.090
 M7K  C12  N13   single    1.449  0.020  1.449
 M7K  C12  H12   single    0.970  0.020  1.090
 M7K  C12  H12A  single    0.970  0.020  1.090
 M7K  N13  C14   single    1.448  0.020  1.448
 M7K  N13  HN13  single    0.890  0.020  1.040
 M7K  C14  C21   single    1.506  0.020  1.506
 M7K  C14  H14   single    0.970  0.020  1.090
 M7K  C14  H14A  single    0.970  0.020  1.090
 M7K  C22  C21   aromatic  1.391  0.020  1.391
 M7K  C21  C26   aromatic  1.394  0.020  1.394
 M7K  C22  C23   aromatic  1.383  0.020  1.383
 M7K  C22  H22   single    0.930  0.020  1.080
 M7K  F27  C23   single    1.345  0.020  1.345
 M7K  C23  C24   aromatic  1.380  0.020  1.380
 M7K  C24  C25   aromatic  1.390  0.020  1.390
 M7K  C24  H24   single    0.930  0.020  1.080
 M7K  C26  C25   aromatic  1.387  0.020  1.387
 M7K  C25  H25   single    0.930  0.020  1.080
 M7K  C26  H26   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
 M7K  C10   N01  C02   118.89  3.000
 M7K  C03   C02  N02   118.96  3.000
 M7K  N02   C02  N01   118.30  3.000
 M7K  C03   C02  N01   122.72  3.000
 M7K  HN0A  N02  HN02  115.08  3.000
 M7K  HN0A  N02  C02   118.51  3.000
 M7K  HN02  N02  C02   117.18  3.000
 M7K  H03   C03  C04   121.31  3.000
 M7K  H03   C03  C02   119.97  3.000
 M7K  C04   C03  C02   118.71  3.000
 M7K  H04   C04  C05   119.60  3.000
 M7K  H04   C04  C03   120.43  3.000
 M7K  C05   C04  C03   119.97  3.000
 M7K  C10   C05  C06   119.59  3.000
 M7K  C10   C05  C04   117.04  3.000
 M7K  C06   C05  C04   123.37  3.000
 M7K  H06   C06  C07   120.38  3.000
 M7K  H06   C06  C05   119.07  3.000
 M7K  C07   C06  C05   120.55  3.000
 M7K  H07   C07  C08   119.32  3.000
 M7K  H07   C07  C06   120.05  3.000
 M7K  C08   C07  C06   120.63  3.000
 M7K  C11   C08  C09   121.19  3.000
 M7K  C11   C08  C07   119.51  3.000
 M7K  C09   C08  C07   119.26  3.000
 M7K  H09   C09  C10   118.18  3.000
 M7K  H09   C09  C08   120.33  3.000
 M7K  C10   C09  C08   121.49  3.000
 M7K  C09   C10  C05   118.48  3.000
 M7K  C09   C10  N01   118.85  3.000
 M7K  C05   C10  N01   122.67  3.000
 M7K  H11A  C11  H11   107.14  3.000
 M7K  H11A  C11  C12   108.73  3.000
 M7K  H11   C11  C12   109.35  3.000
 M7K  H11A  C11  C08   110.13  3.000
 M7K  H11   C11  C08   110.00  3.000
 M7K  C12   C11  C08   111.38  3.000
 M7K  H12A  C12  H12   106.39  3.000
 M7K  H12A  C12  N13   112.98  3.000
 M7K  H12   C12  N13   108.20  3.000
 M7K  H12A  C12  C11   109.00  3.000
 M7K  H12   C12  C11   109.30  3.000
 M7K  N13   C12  C11   110.83  3.000
 M7K  HN13  N13  C14   108.78  3.000
 M7K  HN13  N13  C12   109.12  3.000
 M7K  C14   N13  C12   112.75  3.000
 M7K  H14A  C14  H14   105.87  3.000
 M7K  H14A  C14  C21   109.32  3.000
 M7K  H14   C14  C21   108.60  3.000
 M7K  H14A  C14  N13   113.21  3.000
 M7K  H14   C14  N13   107.81  3.000
 M7K  C21   C14  N13   111.75  3.000
 M7K  C26   C21  C22   119.07  3.000
 M7K  C26   C21  C14   120.82  3.000
 M7K  C22   C21  C14   120.09  3.000
 M7K  H22   C22  C23   119.96  3.000
 M7K  H22   C22  C21   120.75  3.000
 M7K  C23   C22  C21   119.29  3.000
 M7K  F27   C23  C24   118.92  3.000
 M7K  C24   C23  C22   122.53  3.000
 M7K  F27   C23  C22   118.54  3.000
 M7K  H24   C24  C25   121.38  3.000
 M7K  H24   C24  C23   120.80  3.000
 M7K  C25   C24  C23   117.82  3.000
 M7K  H25   C25  C26   119.89  3.000
 M7K  H25   C25  C24   119.27  3.000
 M7K  C26   C25  C24   120.83  3.000
 M7K  H26   C26  C25   120.00  3.000
 M7K  H26   C26  C21   119.55  3.000
 M7K  C25   C26  C21   120.45  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
 M7K  CONST_01  C04  C03  C02  N01     0.00   0.0  0
 M7K  CONST_02  C04  C05  C10  N01     0.00   0.0  0
 M7K  CONST_03  C06  C05  C10  N01   180.00   0.0  0
 M7K  CONST_04  C08  C09  C10  N01   180.00   0.0  0
 M7K  CONST_05  C05  C10  N01  C02     0.00   0.0  0
 M7K  CONST_06  C09  C10  N01  C02   180.00   0.0  0
 M7K  CONST_07  C05  C04  C03  C02     0.00   0.0  0
 M7K  CONST_08  C10  N01  C02  C03     0.00   0.0  0
 M7K  CONST_09  C06  C05  C04  C03   180.00   0.0  0
 M7K  CONST_10  C10  C05  C04  C03     0.00   0.0  0
 M7K  CONST_11  C07  C06  C05  C04   180.00   0.0  0
 M7K  CONST_12  C09  C10  C05  C04   180.00   0.0  0
 M7K  CONST_13  C08  C07  C06  C05     0.00   0.0  0
 M7K  CONST_14  C08  C09  C10  C05     0.00   0.0  0
 M7K  CONST_15  C09  C10  C05  C06     0.00   0.0  0
 M7K  CONST_16  C09  C08  C07  C06     0.00   0.0  0
 M7K  CONST_17  C10  C05  C06  C07     0.00   0.0  0
 M7K  CONST_18  C10  C09  C08  C07     0.00   0.0  0
 M7K  CONST_19  C24  C23  C22  C21     0.00   0.0  0
 M7K  CONST_20  C24  C25  C26  C21     0.00   0.0  0
 M7K  CONST_21  C25  C26  C21  C22     0.00   0.0  0
 M7K  CONST_22  C25  C24  C23  C22     0.00   0.0  0
 M7K  CONST_23  C26  C21  C22  C23     0.00   0.0  0
 M7K  CONST_24  C26  C25  C24  C23     0.00   0.0  0
 M7K  CONST_25  C10  N01  C02  N02   180.00   0.0  0
 M7K  CONST_26  C04  C03  C02  N02   180.00   0.0  0
 M7K  CONST_27  C11  C08  C07  C06   180.00   0.0  0
 M7K  CONST_28  C11  C08  C09  C10   180.00   0.0  0
 M7K  CONST_29  C23  C22  C21  C14   180.00   0.0  0
 M7K  CONST_30  C25  C26  C21  C14   180.00   0.0  0
 M7K  CONST_31  F27  C23  C22  C21   180.00   0.0  0
 M7K  CONST_32  F27  C23  C24  C25   180.00   0.0  0
 M7K  CONST_33  H03  C03  C02  N01   180.00   0.0  0
 M7K  CONST_34  H09  C09  C10  N01     0.00   0.0  0
 M7K  CONST_35  H04  C04  C03  C02   180.00   0.0  0
 M7K  CONST_36  H06  C06  C05  C04     0.00   0.0  0
 M7K  CONST_37  H07  C07  C06  C05   180.00   0.0  0
 M7K  CONST_38  H25  C25  C26  C21   180.00   0.0  0
 M7K  CONST_39  H26  C26  C21  C22   180.00   0.0  0
 M7K  CONST_40  H24  C24  C23  C22   180.00   0.0  0
 M7K  CONST_41  H22  C22  C23  C24   180.00   0.0  0
 M7K  Var_01    C12  C11  C08  C07    78.53  30.0  2
 M7K  Var_02    C22  C21  C14  N13  -137.85  30.0  2
 M7K  Var_03    N13  C12  C11  C08  -177.53  30.0  1
 M7K  Var_04    C21  C14  N13  C12  -175.28  30.0  3
 M7K  Var_05    C14  N13  C12  C11   179.58  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
 M7K  plan-1  C14   0.020
 M7K  plan-1  C21   0.020
 M7K  plan-1  C22   0.020
 M7K  plan-1  C23   0.020
 M7K  plan-1  C24   0.020
 M7K  plan-1  C25   0.020
 M7K  plan-1  C26   0.020
 M7K  plan-1  F27   0.020
 M7K  plan-1  H22   0.020
 M7K  plan-1  H24   0.020
 M7K  plan-1  H25   0.020
 M7K  plan-1  H26   0.020
 M7K  plan-2  N01   0.020
 M7K  plan-2  C02   0.020
 M7K  plan-2  N02   0.020
 M7K  plan-2  C03   0.020
 M7K  plan-2  C04   0.020
 M7K  plan-2  C05   0.020
 M7K  plan-2  C06   0.020
 M7K  plan-2  C07   0.020
 M7K  plan-2  C08   0.020
 M7K  plan-2  C09   0.020
 M7K  plan-2  C10   0.020
 M7K  plan-2  C11   0.020
 M7K  plan-2  H03   0.020
 M7K  plan-2  H04   0.020
 M7K  plan-2  H06   0.020
 M7K  plan-2  H07   0.020
 M7K  plan-2  H09   0.020
 M7K  plan-3  C02   0.020
 M7K  plan-3  N02   0.020
 M7K  plan-3  HN02  0.020
 M7K  plan-3  HN0A  0.020

