# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 15:44:12 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 7-(2-{[2-(3-fluorophenyl)ethyl]amino}ethyl)quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2ccc(CCNCCc3cccc(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
 M48  M48  7-(2-{[2-(3-fluorophenyl)ethyl]amino}ethyl)quinolin-2-amine  ligand  43  23  .  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_M48
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
 M48  F23   F  F     0  -0.318   6.8261  -2.6167  -0.1862
 M48  C25   C  CR16  0  -0.224   6.6255   0.5525   1.5099
 M48  C24   C  CR16  0  -0.426   7.0591  -0.7255   1.1841
 M48  C23   C  CR6   0   0.538   6.4196  -1.3795   0.1488
 M48  C22   C  CR16  0  -0.463   5.3797  -0.8116  -0.5602
 M48  C26   C  CR16  0  -0.322   5.5823   1.1456   0.8121
 M48  C21   C  CR6   0   0.139   4.9493   0.4716  -0.2301
 M48  C15   C  CH2   0  -0.531   3.7909   1.0887  -0.9597
 M48  C14   C  CH2   0  -0.245   2.4560   0.6496  -0.3629
 M48  N13   N  NH1   0  -0.603   1.3479   1.2461  -1.0807
 M48  C12   C  CH2   0  -0.247   0.0602   0.8900  -0.5199
 M48  C11   C  CH2   0  -0.527  -1.0808   1.4851  -1.3428
 M48  C08   C  CR6   0   0.116  -2.4109   1.2182  -0.6970
 M48  C07   C  CR16  0  -0.316  -2.9918   2.1933   0.1425
 M48  C06   C  CR16  0  -0.303  -4.1774   1.9464   0.7846
 M48  C09   C  CR16  0  -0.369  -3.0483   0.0100  -0.8654
 M48  C10   C  CR66  0   0.234  -4.2661  -0.2780  -0.2133
 M48  N01   N  N     0  -0.508  -4.8450  -1.4876  -0.4093
 M48  C05   C  CR66  0   0.040  -4.8339   0.7125   0.6232
 M48  C04   C  CR16  0  -0.179  -6.0594   0.3935   1.2615
 M48  C03   C  CR16  0  -0.379  -6.6299  -0.8212   1.0645
 M48  C02   C  CR6   0   0.436  -5.9731  -1.7575   0.2045
 M48  N02   N  NH2   0  -0.835  -6.5133  -2.9919   0.0440
 M48  H22   H  HCR6  0   0.270   4.9107  -1.3634  -1.3664
 M48  H25   H  HCR6  0   0.266   7.1107   1.0900   2.3140
 M48  H26   H  HCR6  0   0.253   5.2590   2.1453   1.0752
 M48  H151  H  HCH2  0   0.247   3.8657   2.1785  -0.9110
 M48  H152  H  HCH2  0   0.248   3.8168   0.8140  -2.0166
 M48  H141  H  HCH2  0   0.225   2.3685  -0.4391  -0.4352
 M48  H142  H  HCH2  0   0.198   2.4465   0.8870   0.7129
 M48  H13   H  HNH1  0   0.341   1.4448   2.2553  -1.0494
 M48  H121  H  HCH2  0   0.224  -0.0303  -0.2005  -0.5237
 M48  H122  H  HCH2  0   0.199  -0.0478   1.2017   0.5312
 M48  H111  H  HCH2  0   0.241  -0.9309   2.5644  -1.4398
 M48  H112  H  HCH2  0   0.245  -1.0499   1.0675  -2.3513
 M48  H07   H  HCR6  0   0.246  -2.4939   3.1467   0.2725
 M48  H09   H  HCR6  0   0.241  -2.6174  -0.7513  -1.5064
 M48  H06   H  HCR6  0   0.254  -4.6217   2.7001   1.4241
 M48  H04   H  HCR6  0   0.267  -6.5323   1.1231   1.9076
 M48  H03   H  HCR6  0   0.272  -7.5632  -1.0879   1.5431
 M48  H021  H  HNH2  0   0.386  -6.1603  -3.5570  -0.7101
 M48  H022  H  HNH2  0   0.396  -7.4832  -3.1306   0.2694
 M48  H24   H  HCR6  0   0.277   7.8728  -1.1986   1.7177

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
 M48  F23  C23   single    1.345  0.020  1.345
 M48  C23  C24   aromatic  1.382  0.020  1.382
 M48  C23  C22   aromatic  1.381  0.020  1.381
 M48  C24  C25   aromatic  1.388  0.020  1.388
 M48  C25  C26   aromatic  1.388  0.020  1.388
 M48  C26  C21   aromatic  1.393  0.020  1.393
 M48  C22  C21   aromatic  1.393  0.020  1.393
 M48  C21  C15   single    1.502  0.020  1.502
 M48  C15  C14   single    1.527  0.020  1.527
 M48  C14  N13   single    1.449  0.020  1.449
 M48  N13  C12   single    1.449  0.020  1.449
 M48  C12  C11   single    1.528  0.020  1.528
 M48  C11  C08   single    1.503  0.020  1.503
 M48  C08  C07   aromatic  1.412  0.020  1.412
 M48  C08  C09   aromatic  1.376  0.020  1.376
 M48  C07  C06   aromatic  1.371  0.020  1.371
 M48  C06  C05   aromatic  1.407  0.020  1.407
 M48  C09  C10   aromatic  1.411  0.020  1.411
 M48  C10  N01   aromatic  1.355  0.020  1.355
 M48  C10  C05   aromatic  1.415  0.020  1.415
 M48  N01  C02   aromatic  1.312  0.020  1.312
 M48  C05  C04   aromatic  1.418  0.020  1.418
 M48  C04  C03   aromatic  1.356  0.020  1.356
 M48  C03  C02   aromatic  1.431  0.020  1.431
 M48  C02  N02   single    1.357  0.020  1.357
 M48  C24  H24   single    0.930  0.020  1.080
 M48  C22  H22   single    0.930  0.020  1.080
 M48  C25  H25   single    0.930  0.020  1.080
 M48  C26  H26   single    0.930  0.020  1.080
 M48  C15  H151  single    0.970  0.020  1.090
 M48  C15  H152  single    0.970  0.020  1.090
 M48  C14  H141  single    0.970  0.020  1.090
 M48  C14  H142  single    0.970  0.020  1.090
 M48  N13  H13   single    0.890  0.020  1.040
 M48  C12  H121  single    0.970  0.020  1.090
 M48  C12  H122  single    0.970  0.020  1.090
 M48  C11  H111  single    0.970  0.020  1.090
 M48  C11  H112  single    0.970  0.020  1.090
 M48  C07  H07   single    0.930  0.020  1.080
 M48  C09  H09   single    0.930  0.020  1.080
 M48  C06  H06   single    0.930  0.020  1.080
 M48  C04  H04   single    0.930  0.020  1.080
 M48  C03  H03   single    0.930  0.020  1.080
 M48  N02  H021  single    0.890  0.020  1.040
 M48  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
 M48  H25   C25  C26   119.89  3.000
 M48  H25   C25  C24   119.44  3.000
 M48  C26   C25  C24   120.66  3.000
 M48  H24   C24  C23   120.71  3.000
 M48  H24   C24  C25   121.45  3.000
 M48  C23   C24  C25   117.84  3.000
 M48  C22   C23  C24   122.60  3.000
 M48  C22   C23  F23   118.57  3.000
 M48  C24   C23  F23   118.83  3.000
 M48  H22   C22  C21   120.77  3.000
 M48  H22   C22  C23   119.90  3.000
 M48  C21   C22  C23   119.33  3.000
 M48  H26   C26  C21   119.51  3.000
 M48  H26   C26  C25   119.77  3.000
 M48  C21   C26  C25   120.72  3.000
 M48  C15   C21  C26   121.01  3.000
 M48  C15   C21  C22   120.11  3.000
 M48  C26   C21  C22   118.85  3.000
 M48  H152  C15  H151  106.99  3.000
 M48  H152  C15  C14   109.06  3.000
 M48  H151  C15  C14   109.20  3.000
 M48  H152  C15  C21   110.40  3.000
 M48  H151  C15  C21   109.58  3.000
 M48  C14   C15  C21   111.49  3.000
 M48  H142  C14  H141  106.15  3.000
 M48  H142  C14  N13   112.86  3.000
 M48  H141  C14  N13   108.40  3.000
 M48  H142  C14  C15   109.10  3.000
 M48  H141  C14  C15   109.27  3.000
 M48  N13   C14  C15   110.90  3.000
 M48  H13   N13  C12   108.51  3.000
 M48  H13   N13  C14   108.74  3.000
 M48  C12   N13  C14   112.75  3.000
 M48  H122  C12  H121  106.09  3.000
 M48  H122  C12  C11   109.30  3.000
 M48  H121  C12  C11   108.94  3.000
 M48  H122  C12  N13   112.76  3.000
 M48  H121  C12  N13   108.49  3.000
 M48  C11   C12  N13   111.07  3.000
 M48  H112  C11  H111  106.95  3.000
 M48  H112  C11  C08   110.74  3.000
 M48  H111  C11  C08   109.56  3.000
 M48  H112  C11  C12   109.11  3.000
 M48  H111  C11  C12   109.25  3.000
 M48  C08   C11  C12   111.13  3.000
 M48  C09   C08  C07   119.24  3.000
 M48  C09   C08  C11   120.89  3.000
 M48  C07   C08  C11   119.81  3.000
 M48  H07   C07  C06   119.99  3.000
 M48  H07   C07  C08   119.34  3.000
 M48  C06   C07  C08   120.67  3.000
 M48  H06   C06  C05   119.10  3.000
 M48  H06   C06  C07   120.38  3.000
 M48  C05   C06  C07   120.52  3.000
 M48  H09   C09  C10   118.22  3.000
 M48  H09   C09  C08   120.30  3.000
 M48  C10   C09  C08   121.48  3.000
 M48  C05   C10  N01   122.60  3.000
 M48  C05   C10  C09   118.46  3.000
 M48  N01   C10  C09   118.94  3.000
 M48  C02   N01  C10   118.89  3.000
 M48  C04   C05  C10   117.09  3.000
 M48  C04   C05  C06   123.29  3.000
 M48  C10   C05  C06   119.62  3.000
 M48  H04   C04  C03   120.41  3.000
 M48  H04   C04  C05   119.62  3.000
 M48  C03   C04  C05   119.97  3.000
 M48  H03   C03  C02   120.02  3.000
 M48  H03   C03  C04   121.28  3.000
 M48  C02   C03  C04   118.70  3.000
 M48  N02   C02  C03   118.92  3.000
 M48  N02   C02  N01   118.29  3.000
 M48  C03   C02  N01   122.76  3.000
 M48  H022  N02  H021  115.40  3.000
 M48  H022  N02  C02   118.89  3.000
 M48  H021  N02  C02   117.37  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
 M48  CONST_01  C22  C23  C24  C25     0.00   0.0  0
 M48  CONST_02  C22  C21  C26  C25     0.00   0.0  0
 M48  CONST_03  C21  C22  C23  C24     0.00   0.0  0
 M48  CONST_04  C21  C26  C25  C24     0.00   0.0  0
 M48  CONST_05  C26  C25  C24  C23     0.00   0.0  0
 M48  CONST_06  C26  C21  C22  C23     0.00   0.0  0
 M48  CONST_07  C05  C06  C07  C08     0.00   0.0  0
 M48  CONST_08  N01  C10  C09  C08   180.00   0.0  0
 M48  CONST_09  C05  C10  C09  C08     0.00   0.0  0
 M48  CONST_10  C10  C09  C08  C07     0.00   0.0  0
 M48  CONST_11  C10  C05  C06  C07     0.00   0.0  0
 M48  CONST_12  C04  C05  C06  C07   180.00   0.0  0
 M48  CONST_13  C09  C08  C07  C06     0.00   0.0  0
 M48  CONST_14  C09  C10  C05  C06     0.00   0.0  0
 M48  CONST_15  N01  C10  C05  C06   180.00   0.0  0
 M48  CONST_16  C03  C04  C05  C06   180.00   0.0  0
 M48  CONST_17  C02  N01  C10  C09   180.00   0.0  0
 M48  CONST_18  C04  C05  C10  C09   180.00   0.0  0
 M48  CONST_19  C03  C02  N01  C10     0.00   0.0  0
 M48  CONST_20  C03  C04  C05  C10     0.00   0.0  0
 M48  CONST_21  C04  C05  C10  N01     0.00   0.0  0
 M48  CONST_22  C04  C03  C02  N01     0.00   0.0  0
 M48  CONST_23  C02  N01  C10  C05     0.00   0.0  0
 M48  CONST_24  C02  C03  C04  C05     0.00   0.0  0
 M48  CONST_25  C25  C24  C23  F23   180.00   0.0  0
 M48  CONST_26  C21  C22  C23  F23   180.00   0.0  0
 M48  CONST_27  C15  C21  C26  C25   180.00   0.0  0
 M48  CONST_28  C15  C21  C22  C23   180.00   0.0  0
 M48  CONST_29  C06  C07  C08  C11   180.00   0.0  0
 M48  CONST_30  C10  C09  C08  C11   180.00   0.0  0
 M48  CONST_31  N02  C02  N01  C10   180.00   0.0  0
 M48  CONST_32  N02  C02  C03  C04   180.00   0.0  0
 M48  CONST_33  H22  C22  C23  C24   180.00   0.0  0
 M48  CONST_34  H26  C26  C25  C24   180.00   0.0  0
 M48  CONST_35  H25  C25  C24  C23   180.00   0.0  0
 M48  CONST_36  H24  C24  C23  C22   180.00   0.0  0
 M48  CONST_37  H06  C06  C07  C08   180.00   0.0  0
 M48  CONST_38  H09  C09  C08  C07   180.00   0.0  0
 M48  CONST_39  H04  C04  C05  C06     0.00   0.0  0
 M48  CONST_40  H07  C07  C08  C09   180.00   0.0  0
 M48  CONST_41  H03  C03  C02  N01   180.00   0.0  0
 M48  Var_01    C14  C15  C21  C22    83.88  30.0  2
 M48  Var_02    C07  C08  C11  C12    95.46  30.0  2
 M48  Var_03    N13  C14  C15  C21  -179.68  30.0  3
 M48  Var_04    C08  C11  C12  N13  -175.05  30.0  3
 M48  Var_05    C12  N13  C14  C15  -178.13  30.0  3
 M48  Var_06    C11  C12  N13  C14  -177.36  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
 M48  plan-1  F23   0.020
 M48  plan-1  C25   0.020
 M48  plan-1  C24   0.020
 M48  plan-1  C23   0.020
 M48  plan-1  C22   0.020
 M48  plan-1  C26   0.020
 M48  plan-1  C21   0.020
 M48  plan-1  C15   0.020
 M48  plan-1  H22   0.020
 M48  plan-1  H25   0.020
 M48  plan-1  H26   0.020
 M48  plan-1  H24   0.020
 M48  plan-2  C11   0.020
 M48  plan-2  C08   0.020
 M48  plan-2  C07   0.020
 M48  plan-2  C06   0.020
 M48  plan-2  C09   0.020
 M48  plan-2  C10   0.020
 M48  plan-2  N01   0.020
 M48  plan-2  C05   0.020
 M48  plan-2  C04   0.020
 M48  plan-2  C03   0.020
 M48  plan-2  C02   0.020
 M48  plan-2  N02   0.020
 M48  plan-2  H07   0.020
 M48  plan-2  H09   0.020
 M48  plan-2  H06   0.020
 M48  plan-2  H04   0.020
 M48  plan-2  H03   0.020
 M48  plan-3  C02   0.020
 M48  plan-3  N02   0.020
 M48  plan-3  H021  0.020
 M48  plan-3  H022  0.020

