# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 09:48:55 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccnc(Nc2cccc(n2)c3cccc(c3)N4CCNCC4)c1
#
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
 0SB  0SB  N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine  ligand  49  29  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0SB
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
 0SB  C1   C  CR6   0   0.405  -3.6483  -0.2977  -0.1137
 0SB  C2   C  CR16  0  -0.398  -2.5973   0.6171   0.0225
 0SB  C3   C  CR16  0  -0.369  -4.9206   0.2145  -0.3968
 0SB  C4   C  CR6   0   0.079  -2.7856   1.9855  -0.1267
 0SB  C5   C  CR16  0  -0.226  -5.1132   1.5841  -0.5296
 0SB  C6   C  CR16  0  -0.362  -4.0629   2.4768  -0.4045
 0SB  C7   C  CR6   0   0.244  -1.6117   2.8760   0.0265
 0SB  C11  C  CR16  0  -0.141  -0.5514   4.9776   0.4046
 0SB  C12  C  CR16  0  -0.406   0.6745   4.3486   0.3387
 0SB  C15  C  CR16  0  -0.456   3.3872   0.4876  -0.3364
 0SB  C17  C  CR6   0  -0.081   3.6688  -0.8516  -0.1925
 0SB  C18  C  CR16  0  -0.049   1.5528  -1.1240   0.8286
 0SB  C19  C  CR16  0  -0.374   2.7323  -1.6976   0.3985
 0SB  C27  C  CH2   0  -0.325  -1.8683  -3.5701  -0.0273
 0SB  F23  F  F     0  -0.310   5.7465  -1.7421   0.4101
 0SB  C20  C  CT    0   1.063   4.9822  -1.4197  -0.6414
 0SB  F21  F  F     0  -0.308   4.8126  -2.5373  -1.3559
 0SB  F22  F  F     0  -0.298   5.6844  -0.5713  -1.3937
 0SB  N16  N  N     0  -0.415   1.2644   0.1669   0.7157
 0SB  C14  C  CR6   0   0.548   2.1507   0.9619   0.1375
 0SB  C10  C  CR6   0   0.503   0.6801   2.9665   0.1083
 0SB  N8   N  N     0  -0.450  -0.4267   2.2756  -0.0652
 0SB  C9   C  CR16  0  -0.371  -1.7227   4.2413   0.2637
 0SB  N24  N  NT    0  -0.516  -3.4025  -1.6577   0.0647
 0SB  C26  C  CH2   0  -0.315  -4.5325  -2.5675   0.0535
 0SB  C28  C  CH2   0  -0.319  -4.1283  -3.9206   0.6301
 0SB  N29  N  NH1   0  -0.576  -2.9682  -4.5164  -0.0061
 0SB  C25  C  CH2   0  -0.310  -2.2417  -2.2190  -0.6180
 0SB  H1   H  HCR6  0   0.281  -1.6025   0.2745   0.2745
 0SB  H2   H  HCR6  0   0.268  -5.7689  -0.4421  -0.5306
 0SB  H3   H  HCR6  0   0.254  -6.1048   1.9534  -0.7580
 0SB  H4   H  HCR6  0   0.245  -4.2401   3.5353  -0.5401
 0SB  H5   H  HCR6  0   0.273  -0.6005   6.0431   0.5861
 0SB  H6   H  HCR6  0   0.277   1.5969   4.8988   0.4704
 0SB  H7   H  HNH1  0   0.418   2.6957   2.8930  -0.1571
 0SB  H8   H  HCR6  0   0.291   4.0825   1.1715  -0.8042
 0SB  H9   H  HCR6  0   0.266   0.7973  -1.7388   1.3054
 0SB  H10  H  HCR6  0   0.284   2.9032  -2.7568   0.5286
 0SB  H11  H  HCH2  0   0.222  -1.5164  -3.4268   0.9998
 0SB  H12  H  HCH2  0   0.243  -1.0379  -3.9912  -0.5967
 0SB  H13  H  HCR6  0   0.264  -2.6844   4.7258   0.3539
 0SB  H14  H  HCH2  0   0.248  -5.3376  -2.1582   0.6659
 0SB  H15  H  HCH2  0   0.209  -4.9325  -2.7059  -0.9647
 0SB  H16  H  HCH2  0   0.223  -3.9092  -3.7970   1.6954
 0SB  H17  H  HCH2  0   0.242  -4.9740  -4.6062   0.5546
 0SB  H18  H  HNH1  0   0.342  -3.2044  -4.7715  -0.9590
 0SB  H20  H  HCH2  0   0.245  -1.3887  -1.5474  -0.5335
 0SB  H21  H  HCH2  0   0.215  -2.4512  -2.3357  -1.6930
 0SB  N13  N  NH1   0  -0.775   1.8939   2.3084   0.0195

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
 0SB  C5   C3   aromatic  1.389  0.020  1.389
 0SB  C5   C6   aromatic  1.384  0.020  1.384
 0SB  C3   C1   aromatic  1.400  0.020  1.400
 0SB  C25  N24  single    1.459  0.020  1.459
 0SB  C25  C27  single    1.521  0.020  1.521
 0SB  C6   C4   aromatic  1.396  0.020  1.396
 0SB  F22  C20  single    1.334  0.020  1.334
 0SB  C1   N24  single    1.394  0.020  1.394
 0SB  C1   C2   aromatic  1.400  0.020  1.400
 0SB  F21  C20  single    1.337  0.020  1.337
 0SB  N24  C26  single    1.451  0.020  1.451
 0SB  C26  C28  single    1.525  0.020  1.525
 0SB  C27  N29  single    1.451  0.020  1.451
 0SB  C4   C2   aromatic  1.389  0.020  1.389
 0SB  C4   C7   single    1.481  0.020  1.481
 0SB  C20  F23  single    1.339  0.020  1.339
 0SB  C20  C17  single    1.500  0.020  1.500
 0SB  N29  C28  single    1.451  0.020  1.451
 0SB  C7   C9   aromatic  1.390  0.020  1.390
 0SB  C7   N8   aromatic  1.332  0.020  1.332
 0SB  C17  C15  aromatic  1.376  0.020  1.376
 0SB  C17  C19  aromatic  1.394  0.020  1.394
 0SB  C9   C11  aromatic  1.391  0.020  1.391
 0SB  C15  C14  aromatic  1.407  0.020  1.407
 0SB  N8   C10  aromatic  1.316  0.020  1.316
 0SB  C19  C18  aromatic  1.380  0.020  1.380
 0SB  C11  C12  aromatic  1.379  0.020  1.379
 0SB  C10  C12  aromatic  1.401  0.020  1.401
 0SB  C10  N13  single    1.384  0.020  1.384
 0SB  C14  N13  single    1.376  0.020  1.376
 0SB  C14  N16  aromatic  1.324  0.020  1.324
 0SB  C18  N16  aromatic  1.328  0.020  1.328
 0SB  C2   H1   single    0.930  0.020  1.080
 0SB  C3   H2   single    0.930  0.020  1.080
 0SB  C5   H3   single    0.930  0.020  1.080
 0SB  C6   H4   single    0.930  0.020  1.080
 0SB  C11  H5   single    0.930  0.020  1.080
 0SB  C12  H6   single    0.930  0.020  1.080
 0SB  N13  H7   single    0.860  0.020  1.020
 0SB  C15  H8   single    0.930  0.020  1.080
 0SB  C18  H9   single    0.930  0.020  1.080
 0SB  C19  H10  single    0.930  0.020  1.080
 0SB  C27  H11  single    0.970  0.020  1.090
 0SB  C27  H12  single    0.970  0.020  1.090
 0SB  C9   H13  single    0.930  0.020  1.080
 0SB  C26  H14  single    0.970  0.020  1.090
 0SB  C26  H15  single    0.970  0.020  1.090
 0SB  C28  H16  single    0.970  0.020  1.090
 0SB  C28  H17  single    0.970  0.020  1.090
 0SB  N29  H18  single    0.890  0.020  1.040
 0SB  C25  H20  single    0.970  0.020  1.090
 0SB  C25  H21  single    0.970  0.020  1.090

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
 0SB  N24  C1   C3   122.89  3.000
 0SB  N24  C1   C2   119.53  3.000
 0SB  C3   C1   C2   117.56  3.000
 0SB  H1   C2   C4   117.48  3.000
 0SB  H1   C2   C1   120.40  3.000
 0SB  C4   C2   C1   122.10  3.000
 0SB  H2   C3   C5   118.56  3.000
 0SB  H2   C3   C1   121.05  3.000
 0SB  C5   C3   C1   120.38  3.000
 0SB  C7   C4   C6   122.27  3.000
 0SB  C7   C4   C2   118.27  3.000
 0SB  C6   C4   C2   119.46  3.000
 0SB  H3   C5   C6   119.61  3.000
 0SB  H3   C5   C3   118.91  3.000
 0SB  C6   C5   C3   121.47  3.000
 0SB  H4   C6   C5   119.70  3.000
 0SB  H4   C6   C4   121.26  3.000
 0SB  C5   C6   C4   119.02  3.000
 0SB  C9   C7   N8   121.71  3.000
 0SB  N8   C7   C4   115.28  3.000
 0SB  C9   C7   C4   123.01  3.000
 0SB  H5   C11  C9   120.02  3.000
 0SB  H5   C11  C12  119.82  3.000
 0SB  C9   C11  C12  120.15  3.000
 0SB  H6   C12  C10  121.21  3.000
 0SB  H6   C12  C11  121.33  3.000
 0SB  C10  C12  C11  117.46  3.000
 0SB  H8   C15  C14  119.84  3.000
 0SB  H8   C15  C17  121.94  3.000
 0SB  C14  C15  C17  118.22  3.000
 0SB  C20  C17  C19  119.04  3.000
 0SB  C19  C17  C15  119.84  3.000
 0SB  C20  C17  C15  121.11  3.000
 0SB  H9   C18  N16  115.93  3.000
 0SB  H9   C18  C19  119.78  3.000
 0SB  N16  C18  C19  124.28  3.000
 0SB  H10  C19  C18  120.32  3.000
 0SB  H10  C19  C17  122.67  3.000
 0SB  C18  C19  C17  117.01  3.000
 0SB  H12  C27  H11  107.17  3.000
 0SB  H12  C27  C25  109.08  3.000
 0SB  H11  C27  C25  109.08  3.000
 0SB  H12  C27  N29  109.43  3.000
 0SB  H11  C27  N29  108.37  3.000
 0SB  C25  C27  N29  113.51  3.000
 0SB  F22  C20  F21  107.27  3.000
 0SB  F21  C20  F23  106.89  3.000
 0SB  F22  C20  F23  107.19  3.000
 0SB  F23  C20  C17  110.85  3.000
 0SB  F21  C20  C17  111.44  3.000
 0SB  F22  C20  C17  112.89  3.000
 0SB  C14  N16  C18  118.41  3.000
 0SB  N16  C14  C15  122.23  3.000
 0SB  N16  C14  N13  120.02  3.000
 0SB  C15  C14  N13  117.73  3.000
 0SB  N8   C10  N13  118.65  3.000
 0SB  N13  C10  C12  118.90  3.000
 0SB  N8   C10  C12  122.42  3.000
 0SB  C10  N8   C7   120.16  3.000
 0SB  H13  C9   C11  120.25  3.000
 0SB  H13  C9   C7   121.71  3.000
 0SB  C11  C9   C7   118.04  3.000
 0SB  C25  N24  C26  112.02  3.000
 0SB  C26  N24  C1   118.27  3.000
 0SB  C25  N24  C1   117.13  3.000
 0SB  H15  C26  H14  107.32  3.000
 0SB  H15  C26  C28  109.50  3.000
 0SB  H14  C26  C28  108.42  3.000
 0SB  H15  C26  N24  111.62  3.000
 0SB  H14  C26  N24  109.58  3.000
 0SB  C28  C26  N24  110.31  3.000
 0SB  H17  C28  H16  107.06  3.000
 0SB  H17  C28  N29  109.34  3.000
 0SB  H16  C28  N29  108.24  3.000
 0SB  H17  C28  C26  109.02  3.000
 0SB  H16  C28  C26  108.71  3.000
 0SB  N29  C28  C26  114.22  3.000
 0SB  H18  N29  C28  109.21  3.000
 0SB  H18  N29  C27  109.07  3.000
 0SB  C28  N29  C27  110.16  3.000
 0SB  H21  C25  H20  106.87  3.000
 0SB  H21  C25  N24  110.25  3.000
 0SB  H20  C25  N24  110.47  3.000
 0SB  H21  C25  C27  109.36  3.000
 0SB  H20  C25  C27  108.99  3.000
 0SB  N24  C25  C27  110.81  3.000
 0SB  H7   N13  C10  115.67  3.000
 0SB  H7   N13  C14  115.73  3.000
 0SB  C10  N13  C14  128.59  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
 0SB  CONST_01  C6   C5   C3   C1      0.00   0.0  0
 0SB  CONST_02  C6   C4   C2   C1      0.00   0.0  0
 0SB  CONST_03  C7   C4   C2   C1    180.00   0.0  0
 0SB  CONST_04  C5   C3   C1   C2      0.00   0.0  0
 0SB  CONST_05  C5   C6   C4   C2      0.00   0.0  0
 0SB  CONST_08  C4   C6   C5   C3      0.00   0.0  0
 0SB  CONST_09  C4   C2   C1   C3      0.00   0.0  0
 0SB  CONST_10  C11  C9   C7   C4    180.00   0.0  0
 0SB  CONST_11  C10  N8   C7   C4    180.00   0.0  0
 0SB  CONST_12  C7   C4   C6   C5    180.00   0.0  0
 0SB  CONST_15  C12  C11  C9   C7      0.00   0.0  0
 0SB  CONST_16  C12  C10  N8   C7      0.00   0.0  0
 0SB  CONST_17  N8   C7   C9   C11     0.00   0.0  0
 0SB  CONST_18  N8   C10  C12  C11     0.00   0.0  0
 0SB  CONST_19  C18  C19  C17  C15     0.00   0.0  0
 0SB  CONST_20  C18  N16  C14  C15     0.00   0.0  0
 0SB  CONST_21  N16  C14  C15  C17     0.00   0.0  0
 0SB  CONST_22  N16  C18  C19  C17     0.00   0.0  0
 0SB  CONST_23  C14  C15  C17  C19     0.00   0.0  0
 0SB  CONST_24  C14  N16  C18  C19     0.00   0.0  0
 0SB  CONST_25  C9   C7   N8   C10     0.00   0.0  0
 0SB  CONST_26  C9   C11  C12  C10     0.00   0.0  0
 0SB  CONST_27  N24  C1   C2   C4    180.00   0.0  0
 0SB  CONST_28  N24  C1   C3   C5    180.00   0.0  0
 0SB  CONST_29  N13  C10  N8   C7    180.00   0.0  0
 0SB  CONST_30  N13  C10  C12  C11   180.00   0.0  0
 0SB  CONST_31  C17  C15  C14  N13   180.00   0.0  0
 0SB  CONST_32  C18  N16  C14  N13   180.00   0.0  0
 0SB  CONST_33  C20  C17  C19  C18   180.00   0.0  0
 0SB  CONST_34  C14  C15  C17  C20   180.00   0.0  0
 0SB  CONST_35  H3   C5   C3   C1    180.00   0.0  0
 0SB  CONST_36  H2   C3   C1   C2    180.00   0.0  0
 0SB  CONST_37  H4   C6   C4   C2    180.00   0.0  0
 0SB  CONST_38  H1   C2   C1   C3    180.00   0.0  0
 0SB  CONST_39  H13  C9   C7   C4      0.00   0.0  0
 0SB  CONST_40  H5   C11  C9   C7    180.00   0.0  0
 0SB  CONST_41  H10  C19  C17  C15   180.00   0.0  0
 0SB  CONST_42  H9   C18  C19  C17   180.00   0.0  0
 0SB  CONST_43  H8   C15  C17  C19   180.00   0.0  0
 0SB  CONST_44  H6   C12  C10  N8    180.00   0.0  0
 0SB  Var_01    C27  C25  N24  C1    163.55  30.0  1
 0SB  Var_02    C28  C26  N24  C1   -164.64  30.0  1
 0SB  Var_03    C25  N24  C1   C2    -47.30  30.0  2
 0SB  Var_04    C26  C28  N29  C27    52.21  30.0  1
 0SB  Var_05    N29  C27  C25  N24    54.26  30.0  1
 0SB  Var_06    N29  C28  C26  N24   -53.88  30.0  1
 0SB  Var_07    C25  C27  N29  C28   -52.16  30.0  1
 0SB  Var_08    C14  N13  C10  C12   161.94  30.0  2
 0SB  Var_09    C10  N13  C14  C15   163.40  30.0  2
 0SB  Var_10    F22  C20  C17  C15   -12.12  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
 0SB  plan-1  C1   0.020
 0SB  plan-1  C2   0.020
 0SB  plan-1  C3   0.020
 0SB  plan-1  C4   0.020
 0SB  plan-1  C5   0.020
 0SB  plan-1  C6   0.020
 0SB  plan-1  C7   0.020
 0SB  plan-1  N24  0.020
 0SB  plan-1  H1   0.020
 0SB  plan-1  H2   0.020
 0SB  plan-1  H3   0.020
 0SB  plan-1  H4   0.020
 0SB  plan-2  C4   0.020
 0SB  plan-2  C7   0.020
 0SB  plan-2  C11  0.020
 0SB  plan-2  C12  0.020
 0SB  plan-2  C10  0.020
 0SB  plan-2  N8   0.020
 0SB  plan-2  C9   0.020
 0SB  plan-2  H5   0.020
 0SB  plan-2  H6   0.020
 0SB  plan-2  H13  0.020
 0SB  plan-2  N13  0.020
 0SB  plan-3  C15  0.020
 0SB  plan-3  C17  0.020
 0SB  plan-3  C18  0.020
 0SB  plan-3  C19  0.020
 0SB  plan-3  C20  0.020
 0SB  plan-3  N16  0.020
 0SB  plan-3  C14  0.020
 0SB  plan-3  H8   0.020
 0SB  plan-3  H9   0.020
 0SB  plan-3  H10  0.020
 0SB  plan-3  N13  0.020

