# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 17:29:11 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2ccc(CNc3cccc(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
 M62  M62  7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine  ligand  34  20  .  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_M62
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
 M62  N01  N  N     0  -0.507   3.8218   1.1501  -0.6376
 M62  N02  N  NH2   0  -0.835   5.9268   2.0424  -0.4861
 M62  C02  C  CR6   0   0.440   5.0425   1.0678  -0.1607
 M62  C03  C  CR16  0  -0.376   5.4599   0.0162   0.7148
 M62  C04  C  CR16  0  -0.179   4.5591  -0.9336   1.0709
 M62  C05  C  CR66  0   0.046   3.2299  -0.8675   0.5805
 M62  C06  C  CR16  0  -0.305   2.2363  -1.8112   0.9083
 M62  C07  C  CR16  0  -0.291   0.9693  -1.6936   0.4027
 M62  C08  C  CR6   0   0.081   0.6450  -0.6254  -0.4623
 M62  C09  C  CR16  0  -0.370   1.6016   0.3031  -0.7892
 M62  C10  C  CR66  0   0.235   2.9172   0.2089  -0.2811
 M62  C11  C  CH2   0  -0.342  -0.7539  -0.5106  -1.0005
 M62  N12  N  NH1   0  -0.688  -1.6755  -0.2433   0.0812
 M62  C21  C  CR6   0   0.395  -3.0304  -0.1793  -0.1153
 M62  C22  C  CR16  0  -0.364  -3.6486  -0.6547  -1.2811
 M62  C23  C  CR16  0  -0.230  -5.0289  -0.6073  -1.4077
 M62  C24  C  CR16  0  -0.448  -5.8397  -0.0866  -0.4094
 M62  C25  C  CR6   0   0.531  -5.2066   0.3859   0.7265
 M62  F27  F  F     0  -0.321  -5.9574   0.9046   1.7147
 M62  C26  C  CR16  0  -0.507  -3.8418   0.3550   0.8987
 M62  H1   H  HNH2  0   0.387   5.6904   2.6513  -1.2515
 M62  H2   H  HNH2  0   0.397   6.9093   1.8746  -0.3543
 M62  H3   H  HCR6  0   0.274   6.4785  -0.0104   1.0797
 M62  H4   H  HCR6  0   0.268   4.8477  -1.7451   1.7282
 M62  H5   H  HCR6  0   0.256   2.4887  -2.6352   1.5657
 M62  H6   H  HCR6  0   0.251   0.2101  -2.4226   0.6572
 M62  H7   H  HCR6  0   0.249   1.3629   1.1305  -1.4474
 M62  H8   H  HCH2  0   0.241  -0.7953   0.2588  -1.7817
 M62  H9   H  HCH2  0   0.252  -1.0284  -1.4564  -1.4743
 M62  H10  H  HNH1  0   0.385  -1.3184   0.3726   0.7949
 M62  H11  H  HCR6  0   0.268  -3.0643  -1.0632  -2.0936
 M62  H12  H  HCR6  0   0.263  -5.4830  -0.9834  -2.3151
 M62  H13  H  HCR6  0   0.268  -6.9156  -0.0460  -0.5104
 M62  H14  H  HCR6  0   0.276  -3.4009   0.7370   1.8117

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
 M62  N12  C11  single    1.446  0.020  1.446
 M62  N12  C21  single    1.371  0.020  1.371
 M62  C11  C08  single    1.503  0.020  1.503
 M62  C09  C08  aromatic  1.373  0.020  1.373
 M62  C09  C10  aromatic  1.413  0.020  1.413
 M62  C08  C07  aromatic  1.412  0.020  1.412
 M62  C21  C26  aromatic  1.404  0.020  1.404
 M62  C21  C22  aromatic  1.403  0.020  1.403
 M62  C26  C25  aromatic  1.376  0.020  1.376
 M62  N01  C10  aromatic  1.353  0.020  1.353
 M62  N01  C02  aromatic  1.313  0.020  1.313
 M62  C10  C05  aromatic  1.414  0.020  1.414
 M62  C22  C23  aromatic  1.387  0.020  1.387
 M62  C07  C06  aromatic  1.369  0.020  1.369
 M62  C25  F27  single    1.345  0.020  1.345
 M62  C25  C24  aromatic  1.384  0.020  1.384
 M62  N02  C02  single    1.356  0.020  1.356
 M62  C02  C03  aromatic  1.431  0.020  1.431
 M62  C05  C06  aromatic  1.409  0.020  1.409
 M62  C05  C04  aromatic  1.418  0.020  1.418
 M62  C23  C24  aromatic  1.387  0.020  1.387
 M62  C03  C04  aromatic  1.357  0.020  1.357
 M62  N02  H1   single    0.890  0.020  1.040
 M62  N02  H2   single    0.890  0.020  1.040
 M62  C03  H3   single    0.930  0.020  1.080
 M62  C04  H4   single    0.930  0.020  1.080
 M62  C06  H5   single    0.930  0.020  1.080
 M62  C07  H6   single    0.930  0.020  1.080
 M62  C09  H7   single    0.930  0.020  1.080
 M62  C11  H8   single    0.970  0.020  1.090
 M62  C11  H9   single    0.970  0.020  1.090
 M62  N12  H10  single    0.890  0.020  1.040
 M62  C22  H11  single    0.930  0.020  1.080
 M62  C23  H12  single    0.930  0.020  1.080
 M62  C24  H13  single    0.930  0.020  1.080
 M62  C26  H14  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
 M62  C10  N01  C02  118.83  3.000
 M62  H2   N02  H1   115.49  3.000
 M62  H2   N02  C02  119.08  3.000
 M62  H1   N02  C02  117.68  3.000
 M62  C03  C02  N02  119.02  3.000
 M62  C03  C02  N01  122.65  3.000
 M62  N02  C02  N01  118.30  3.000
 M62  H3   C03  C04  121.28  3.000
 M62  H3   C03  C02  119.93  3.000
 M62  C04  C03  C02  118.79  3.000
 M62  H4   C04  C05  119.62  3.000
 M62  H4   C04  C03  120.45  3.000
 M62  C05  C04  C03  119.93  3.000
 M62  C10  C05  C06  119.73  3.000
 M62  C06  C05  C04  123.31  3.000
 M62  C10  C05  C04  116.96  3.000
 M62  H5   C06  C07  120.31  3.000
 M62  H5   C06  C05  119.09  3.000
 M62  C07  C06  C05  120.60  3.000
 M62  H6   C07  C08  119.48  3.000
 M62  H6   C07  C06  120.27  3.000
 M62  C08  C07  C06  120.24  3.000
 M62  C11  C08  C09  120.78  3.000
 M62  C09  C08  C07  119.83  3.000
 M62  C11  C08  C07  119.39  3.000
 M62  H7   C09  C10  118.30  3.000
 M62  H7   C09  C08  120.49  3.000
 M62  C10  C09  C08  121.20  3.000
 M62  C09  C10  C05  118.40  3.000
 M62  C05  C10  N01  122.84  3.000
 M62  C09  C10  N01  118.76  3.000
 M62  H9   C11  H8   106.78  3.000
 M62  H9   C11  N12  108.91  3.000
 M62  H8   C11  N12  112.27  3.000
 M62  H9   C11  C08  108.84  3.000
 M62  H8   C11  C08  110.09  3.000
 M62  N12  C11  C08  109.84  3.000
 M62  H10  N12  C21  115.04  3.000
 M62  H10  N12  C11  114.63  3.000
 M62  C21  N12  C11  122.11  3.000
 M62  C26  C21  C22  118.33  3.000
 M62  C22  C21  N12  122.62  3.000
 M62  C26  C21  N12  119.04  3.000
 M62  H11  C22  C23  118.84  3.000
 M62  H11  C22  C21  120.97  3.000
 M62  C23  C22  C21  120.19  3.000
 M62  H12  C23  C24  119.25  3.000
 M62  H12  C23  C22  118.83  3.000
 M62  C24  C23  C22  121.92  3.000
 M62  H13  C24  C25  121.27  3.000
 M62  H13  C24  C23  121.89  3.000
 M62  C25  C24  C23  116.84  3.000
 M62  C26  C25  F27  118.06  3.000
 M62  F27  C25  C24  118.65  3.000
 M62  C26  C25  C24  123.29  3.000
 M62  H14  C26  C25  120.07  3.000
 M62  H14  C26  C21  120.50  3.000
 M62  C25  C26  C21  119.42  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
 M62  CONST_01  C08  C09  C10  N01   180.00   0.0  0
 M62  CONST_02  C06  C05  C10  N01   180.00   0.0  0
 M62  CONST_03  C04  C05  C10  N01     0.00   0.0  0
 M62  CONST_04  C04  C03  C02  N01     0.00   0.0  0
 M62  CONST_05  C09  C10  N01  C02   180.00   0.0  0
 M62  CONST_06  C05  C10  N01  C02     0.00   0.0  0
 M62  CONST_07  C05  C04  C03  C02     0.00   0.0  0
 M62  CONST_08  C10  N01  C02  C03     0.00   0.0  0
 M62  CONST_09  C10  C05  C04  C03     0.00   0.0  0
 M62  CONST_10  C06  C05  C04  C03   180.00   0.0  0
 M62  CONST_11  C09  C10  C05  C04   180.00   0.0  0
 M62  CONST_12  C07  C06  C05  C04   180.00   0.0  0
 M62  CONST_13  C08  C09  C10  C05     0.00   0.0  0
 M62  CONST_14  C08  C07  C06  C05     0.00   0.0  0
 M62  CONST_15  C09  C08  C07  C06     0.00   0.0  0
 M62  CONST_16  C09  C10  C05  C06     0.00   0.0  0
 M62  CONST_17  C10  C09  C08  C07     0.00   0.0  0
 M62  CONST_18  C10  C05  C06  C07     0.00   0.0  0
 M62  CONST_19  C24  C25  C26  C21     0.00   0.0  0
 M62  CONST_20  C24  C23  C22  C21     0.00   0.0  0
 M62  CONST_21  C25  C26  C21  C22     0.00   0.0  0
 M62  CONST_22  C25  C24  C23  C22     0.00   0.0  0
 M62  CONST_23  C26  C21  C22  C23     0.00   0.0  0
 M62  CONST_24  C26  C25  C24  C23     0.00   0.0  0
 M62  CONST_25  C10  N01  C02  N02   180.00   0.0  0
 M62  CONST_26  C04  C03  C02  N02   180.00   0.0  0
 M62  CONST_27  C11  C08  C07  C06   180.00   0.0  0
 M62  CONST_28  C11  C08  C09  C10   180.00   0.0  0
 M62  CONST_29  C25  C26  C21  N12   180.00   0.0  0
 M62  CONST_30  C23  C22  C21  N12   180.00   0.0  0
 M62  CONST_31  F27  C25  C26  C21   180.00   0.0  0
 M62  CONST_32  F27  C25  C24  C23   180.00   0.0  0
 M62  CONST_33  H7   C09  C10  N01     0.00   0.0  0
 M62  CONST_34  H3   C03  C02  N01   180.00   0.0  0
 M62  CONST_35  H4   C04  C03  C02   180.00   0.0  0
 M62  CONST_36  H5   C06  C05  C04     0.00   0.0  0
 M62  CONST_37  H6   C07  C06  C05   180.00   0.0  0
 M62  CONST_38  H12  C23  C22  C21   180.00   0.0  0
 M62  CONST_39  H14  C26  C21  C22   180.00   0.0  0
 M62  CONST_40  H13  C24  C23  C22   180.00   0.0  0
 M62  CONST_41  H11  C22  C23  C24   180.00   0.0  0
 M62  CONST_42  C26  C21  N12  C11   180.00   0.0  0
 M62  CONST_43  C22  C21  N12  C11     0.00   0.0  0
 M62  Var_01    N12  C11  C08  C07    65.60  30.0  2
 M62  Var_02    C21  N12  C11  C08  -175.60  30.0  1

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
 M62  plan-1  N12  0.020
 M62  plan-1  C21  0.020
 M62  plan-1  C22  0.020
 M62  plan-1  C23  0.020
 M62  plan-1  C24  0.020
 M62  plan-1  C25  0.020
 M62  plan-1  F27  0.020
 M62  plan-1  C26  0.020
 M62  plan-1  H11  0.020
 M62  plan-1  H12  0.020
 M62  plan-1  H13  0.020
 M62  plan-1  H14  0.020
 M62  plan-2  N01  0.020
 M62  plan-2  N02  0.020
 M62  plan-2  C02  0.020
 M62  plan-2  C03  0.020
 M62  plan-2  C04  0.020
 M62  plan-2  C05  0.020
 M62  plan-2  C06  0.020
 M62  plan-2  C07  0.020
 M62  plan-2  C08  0.020
 M62  plan-2  C09  0.020
 M62  plan-2  C10  0.020
 M62  plan-2  C11  0.020
 M62  plan-2  H3   0.020
 M62  plan-2  H4   0.020
 M62  plan-2  H5   0.020
 M62  plan-2  H6   0.020
 M62  plan-2  H7   0.020
 M62  plan-3  N02  0.020
 M62  plan-3  C02  0.020
 M62  plan-3  H1   0.020
 M62  plan-3  H2   0.020
 M62  plan-4  C11  0.020
 M62  plan-4  N12  0.020
 M62  plan-4  C21  0.020
 M62  plan-4  H10  0.020

