# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 12:36:44 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(C=N)n3)CC1
#
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
 935  935  (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine  ligand  54  29  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_935
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
 935  N1    N  N     0  -0.441    5.4812   0.2641   0.0745
 935  C2    C  CR6   0   0.233    4.6315   1.2647  -0.1137
 935  C3    C  CR16  0  -0.332    5.0766   2.5574  -0.4182
 935  C4    C  CR16  0  -0.142    6.4342   2.7947  -0.5025
 935  C5    C  CR16  0  -0.328    7.3155   1.7436  -0.2945
 935  C6    C  CR6   0   0.214    6.7873   0.4897  -0.0161
 935  C7    C  CR6   0   0.063    3.1930   0.9418  -0.0066
 935  C8    C  CR16  0  -0.321    2.7732  -0.3872  -0.0590
 935  C9    C  CR6   0  -0.294    1.4346  -0.7252   0.0177
 935  C10   C  CR6   0   0.415    0.4620   0.2795   0.1613
 935  C11   C  CR16  0  -0.367    0.8755   1.6063   0.2348
 935  C12   C  CR16  0  -0.306    2.2206   1.9238   0.1498
 935  O13   O  O2    0  -0.461   -0.8118  -0.1144   0.2192
 935  C14   C  CH2   0  -0.178   -1.8432   0.8645   0.2811
 935  C15   C  CH2   0  -0.481   -3.1772   0.1513   0.2242
 935  C16   C  CH2   0  -0.261   -4.3117   1.1684   0.2625
 935  N17   N  NT    0  -0.425   -5.6269   0.5610   0.3086
 935  C18   C  C1    0  -0.099    7.7145  -0.6430   0.1858
 935  N19   N  N     0  -0.526    7.3073  -1.8172   0.4146
 935  C20   C  CT    0   1.065    1.0068  -2.1579  -0.0622
 935  F21   F  F     0  -0.303    2.0491  -2.9869  -0.1949
 935  F22   F  F     0  -0.313    0.3440  -2.5530   1.0337
 935  F23   F  F     0  -0.313    0.2013  -2.3893  -1.1081
 935  C24   C  CH2   0  -0.281   -7.3652  -0.7215  -0.8318
 935  N25   N  NT    0  -0.411   -8.3693   0.2486  -0.4469
 935  C26   C  CH2   0  -0.284   -7.9992   0.8764   0.8047
 935  C27   C  CH2   0  -0.286   -6.6371   1.5321   0.6886
 935  C28   C  CH2   0  -0.293   -6.0003  -0.0687  -0.9452
 935  C29   C  CH3   0  -0.517   -9.6882  -0.3354  -0.3873
 935  H3    H  HCR6  0   0.274    4.3780   3.3612  -0.6011
 935  H4    H  HCR6  0   0.279    6.8018   3.7845  -0.7371
 935  H5    H  HCR6  0   0.276    8.3860   1.8900  -0.3544
 935  H8    H  HCR6  0   0.272    3.5252  -1.1558  -0.1671
 935  H11   H  HCR6  0   0.295    0.1628   2.4083   0.3614
 935  H12   H  HCR6  0   0.266    2.4951   2.9677   0.2238
 935  H14   H  HCH2  0   0.232   -1.7584   1.4429   1.2076
 935  H14A  H  HCH2  0   0.232   -1.7467   1.5622  -0.5581
 935  H15   H  HCH2  0   0.243   -3.2189  -0.4495  -0.6871
 935  H15A  H  HCH2  0   0.239   -3.2743  -0.5300   1.0728
 935  H16   H  HCH2  0   0.233   -4.1993   1.7795   1.1630
 935  H16A  H  HCH2  0   0.194   -4.2149   1.8615  -0.5916
 935  H24   H  HCH2  0   0.188   -7.3081  -1.5566  -0.1106
 935  H24A  H  HCH2  0   0.234   -7.6360  -1.1518  -1.7992
 935  H26   H  HCH2  0   0.234   -8.7416   1.6375   1.0579
 935  H26A  H  HCH2  0   0.187   -7.9823   0.1498   1.6366
 935  H27   H  HCH2  0   0.236   -6.3665   1.9668   1.6538
 935  H27A  H  HCH2  0   0.189   -6.6964   2.3629  -0.0364
 935  H28   H  HCH2  0   0.190   -6.0138   0.6616  -1.7735
 935  H28A  H  HCH2  0   0.240   -5.2717  -0.8376  -1.2072
 935  H29   H  HCH3  0   0.190   -9.7765  -1.1405   0.3596
 935  H29A  H  HCH3  0   0.231  -10.4243   0.4307  -0.1372
 935  H29B  H  HCH3  0   0.232   -9.9573  -0.7526  -1.3590
 935  H18   H  H     0   0.234    8.7719  -0.3768   0.1164
 935  HN19  H  H     0   0.352    8.0992  -2.4448   0.5211

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
 935  N1   C2    aromatic  1.326  0.020  1.326
 935  N1   C6    aromatic  1.329  0.020  1.329
 935  C2   C3    aromatic  1.401  0.020  1.401
 935  C2   C7    single    1.478  0.020  1.478
 935  C3   C4    aromatic  1.381  0.020  1.381
 935  C3   H3    single    0.930  0.020  1.080
 935  C4   C5    aromatic  1.387  0.020  1.387
 935  C4   H4    single    0.930  0.020  1.080
 935  C5   C6    aromatic  1.389  0.020  1.389
 935  C5   H5    single    0.930  0.020  1.080
 935  C6   C18   single    1.478  0.020  1.478
 935  C7   C8    aromatic  1.395  0.020  1.395
 935  C7   C12   aromatic  1.391  0.020  1.391
 935  C8   C9    aromatic  1.383  0.020  1.383
 935  C8   H8    single    0.930  0.020  1.080
 935  C9   C10   aromatic  1.406  0.020  1.406
 935  C9   C20   single    1.497  0.020  1.497
 935  C10  C11   aromatic  1.392  0.020  1.392
 935  C10  O13   single    1.335  0.020  1.335
 935  C11  C12   aromatic  1.385  0.020  1.385
 935  C11  H11   single    0.930  0.020  1.080
 935  C12  H12   single    0.930  0.020  1.080
 935  O13  C14   single    1.423  0.020  1.423
 935  C14  C15   single    1.514  0.020  1.514
 935  C14  H14   single    0.970  0.020  1.090
 935  C14  H14A  single    0.970  0.020  1.090
 935  C15  C16   single    1.524  0.020  1.524
 935  C15  H15   single    0.970  0.020  1.090
 935  C15  H15A  single    0.970  0.020  1.090
 935  C16  N17   single    1.449  0.020  1.449
 935  C16  H16   single    0.970  0.020  1.090
 935  C16  H16A  single    0.970  0.020  1.090
 935  N17  C27   single    1.452  0.020  1.452
 935  N17  C28   single    1.452  0.020  1.452
 935  C18  N19   double    1.264  0.020  1.264
 935  C18  H18   single    0.930  0.020  1.080
 935  N19  HN19  single    0.890  0.020  1.040
 935  C20  F21   single    1.338  0.020  1.338
 935  C20  F22   single    1.340  0.020  1.340
 935  C20  F23   single    1.340  0.020  1.340
 935  C24  N25   single    1.448  0.020  1.448
 935  C24  C28   single    1.517  0.020  1.517
 935  C24  H24   single    0.970  0.020  1.090
 935  C24  H24A  single    0.970  0.020  1.090
 935  N25  C26   single    1.448  0.020  1.448
 935  N25  C29   single    1.444  0.020  1.444
 935  C26  C27   single    1.516  0.020  1.516
 935  C26  H26   single    0.970  0.020  1.090
 935  C26  H26A  single    0.970  0.020  1.090
 935  C27  H27   single    0.970  0.020  1.090
 935  C27  H27A  single    0.970  0.020  1.090
 935  C28  H28   single    0.970  0.020  1.090
 935  C28  H28A  single    0.970  0.020  1.090
 935  C29  H29   single    0.970  0.020  1.090
 935  C29  H29A  single    0.970  0.020  1.090
 935  C29  H29B  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
 935  C6    N1   C2    119.48  3.000
 935  C7    C2   C3    121.78  3.000
 935  C7    C2   N1    116.64  3.000
 935  C3    C2   N1    121.57  3.000
 935  H3    C3   C4    119.84  3.000
 935  H3    C3   C2    121.19  3.000
 935  C4    C3   C2    118.97  3.000
 935  H4    C4   C5    120.66  3.000
 935  H4    C4   C3    120.31  3.000
 935  C5    C4   C3    119.03  3.000
 935  H5    C5   C6    120.63  3.000
 935  H5    C5   C4    121.18  3.000
 935  C6    C5   C4    118.19  3.000
 935  C18   C6   C5    118.74  3.000
 935  C18   C6   N1    118.51  3.000
 935  C5    C6   N1    122.75  3.000
 935  C12   C7   C8    117.81  3.000
 935  C12   C7   C2    122.30  3.000
 935  C8    C7   C2    119.89  3.000
 935  H8    C8   C9    120.36  3.000
 935  H8    C8   C7    118.16  3.000
 935  C9    C8   C7    121.48  3.000
 935  C20   C9   C10   119.45  3.000
 935  C20   C9   C8    120.49  3.000
 935  C10   C9   C8    120.05  3.000
 935  O13   C10  C11   124.24  3.000
 935  O13   C10  C9    116.99  3.000
 935  C11   C10  C9    118.77  3.000
 935  H11   C11  C12   118.54  3.000
 935  H11   C11  C10   121.19  3.000
 935  C12   C11  C10   120.26  3.000
 935  H12   C12  C11   117.61  3.000
 935  H12   C12  C7    120.76  3.000
 935  C11   C12  C7    121.62  3.000
 935  C14   O13  C10   119.38  3.000
 935  H14A  C14  H14   107.75  3.000
 935  H14A  C14  C15   110.41  3.000
 935  H14   C14  C15   110.41  3.000
 935  H14A  C14  O13   109.93  3.000
 935  H14   C14  O13   110.11  3.000
 935  C15   C14  O13   108.23  3.000
 935  H15A  C15  H15   107.55  3.000
 935  H15A  C15  C16   109.29  3.000
 935  H15   C15  C16   111.08  3.000
 935  H15A  C15  C14   110.06  3.000
 935  H15   C15  C14   108.92  3.000
 935  C16   C15  C14   109.91  3.000
 935  H16A  C16  H16   106.08  3.000
 935  H16A  C16  N17   111.54  3.000
 935  H16   C16  N17   107.53  3.000
 935  H16A  C16  C15   109.52  3.000
 935  H16   C16  C15   108.48  3.000
 935  N17   C16  C15   113.36  3.000
 935  C28   N17  C27   109.71  3.000
 935  C28   N17  C16   112.81  3.000
 935  C27   N17  C16   111.06  3.000
 935  H18   C18  N19   123.35  3.000
 935  H18   C18  C6    114.32  3.000
 935  N19   C18  C6    122.33  3.000
 935  HN19  N19  C18   109.99  3.000
 935  F23   C20  F22   106.86  3.000
 935  F23   C20  F21   106.48  3.000
 935  F22   C20  F21   106.47  3.000
 935  F23   C20  C9    112.24  3.000
 935  F22   C20  C9    112.31  3.000
 935  F21   C20  C9    112.05  3.000
 935  H24A  C24  H24   107.04  3.000
 935  H24A  C24  C28   109.04  3.000
 935  H24   C24  C28   109.11  3.000
 935  H24A  C24  N25   109.11  3.000
 935  H24   C24  N25   111.63  3.000
 935  C28   C24  N25   110.81  3.000
 935  C29   N25  C26   111.91  3.000
 935  C29   N25  C24   111.92  3.000
 935  C26   N25  C24   110.06  3.000
 935  H26A  C26  H26   107.10  3.000
 935  H26A  C26  C27   109.16  3.000
 935  H26   C26  C27   109.08  3.000
 935  H26A  C26  N25   111.69  3.000
 935  H26   C26  N25   109.18  3.000
 935  C27   C26  N25   110.54  3.000
 935  H27A  C27  H27   107.09  3.000
 935  H27A  C27  C26   109.11  3.000
 935  H27   C27  C26   109.08  3.000
 935  H27A  C27  N17   111.64  3.000
 935  H27   C27  N17   108.97  3.000
 935  C26   C27  N17   110.85  3.000
 935  H28A  C28  H28   107.10  3.000
 935  H28A  C28  C24   108.39  3.000
 935  H28   C28  C24   109.24  3.000
 935  H28A  C28  N17   109.96  3.000
 935  H28   C28  N17   111.35  3.000
 935  C24   C28  N17   110.70  3.000
 935  H29B  C29  H29A  107.82  3.000
 935  H29B  C29  H29   107.73  3.000
 935  H29A  C29  H29   107.67  3.000
 935  H29B  C29  N25   110.07  3.000
 935  H29A  C29  N25   109.98  3.000
 935  H29   C29  N25   113.38  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
 935  CONST_01  C4   C3   C2   N1      0.00   0.0  0
 935  CONST_04  C4   C5   C6   N1      0.00   0.0  0
 935  CONST_05  C5   C6   N1   C2      0.00   0.0  0
 935  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 935  CONST_07  C9   C8   C7   C2    180.00   0.0  0
 935  CONST_08  C11  C12  C7   C2    180.00   0.0  0
 935  CONST_09  C6   N1   C2   C3      0.00   0.0  0
 935  CONST_12  C6   C5   C4   C3      0.00   0.0  0
 935  CONST_13  C7   C2   C3   C4    180.00   0.0  0
 935  CONST_14  C7   C2   N1   C6    180.00   0.0  0
 935  CONST_15  C10  C9   C8   C7      0.00   0.0  0
 935  CONST_16  C10  C11  C12  C7      0.00   0.0  0
 935  CONST_17  C11  C12  C7   C8      0.00   0.0  0
 935  CONST_18  C11  C10  C9   C8      0.00   0.0  0
 935  CONST_19  C12  C7   C8   C9      0.00   0.0  0
 935  CONST_20  C12  C11  C10  C9      0.00   0.0  0
 935  CONST_21  C18  C6   N1   C2    180.00   0.0  0
 935  CONST_22  C18  C6   C5   C4    180.00   0.0  0
 935  CONST_23  C20  C9   C8   C7    180.00   0.0  0
 935  CONST_24  O13  C10  C9   C8    180.00   0.0  0
 935  CONST_25  C20  C9   C10  C11   180.00   0.0  0
 935  CONST_26  O13  C10  C11  C12   180.00   0.0  0
 935  CONST_27  H3   C3   C2   N1    180.00   0.0  0
 935  CONST_28  H5   C5   C6   N1    180.00   0.0  0
 935  CONST_29  H4   C4   C3   C2    180.00   0.0  0
 935  CONST_30  H8   C8   C7   C2      0.00   0.0  0
 935  CONST_31  H12  C12  C7   C2      0.00   0.0  0
 935  CONST_32  H11  C11  C12  C7    180.00   0.0  0
 935  Var_01    N25  C26  C27  N17   -58.04  30.0  1
 935  Var_02    N25  C24  C28  N17    57.69  30.0  1
 935  Var_03    C27  C26  N25  C24    57.41  30.0  1
 935  Var_04    C27  N17  C28  C24   -57.21  30.0  1
 935  Var_05    C28  C24  N25  C26   -57.36  30.0  1
 935  Var_06    C28  N17  C27  C26    57.52  30.0  1
 935  Var_07    N19  C18  C6   N1      1.41  30.0  2
 935  Var_08    F21  C20  C9   C8      0.61  30.0  2
 935  Var_09    H29  C29  N25  C24    61.83  30.0  3
 935  Var_10    C15  C14  O13  C10   175.45  30.0  3
 935  Var_11    N17  C16  C15  C14  -175.82  30.0  3
 935  Var_12    C16  C15  C14  O13  -178.98  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
 935  plan-1  N1    0.020
 935  plan-1  C2    0.020
 935  plan-1  C3    0.020
 935  plan-1  C4    0.020
 935  plan-1  C5    0.020
 935  plan-1  C6    0.020
 935  plan-1  C7    0.020
 935  plan-1  C18   0.020
 935  plan-1  H3    0.020
 935  plan-1  H4    0.020
 935  plan-1  H5    0.020
 935  plan-2  C2    0.020
 935  plan-2  C7    0.020
 935  plan-2  C8    0.020
 935  plan-2  C9    0.020
 935  plan-2  C10   0.020
 935  plan-2  C11   0.020
 935  plan-2  C12   0.020
 935  plan-2  O13   0.020
 935  plan-2  C20   0.020
 935  plan-2  H8    0.020
 935  plan-2  H11   0.020
 935  plan-2  H12   0.020
 935  plan-3  C6    0.020
 935  plan-3  C18   0.020
 935  plan-3  N19   0.020
 935  plan-3  H18   0.020
 935  plan-3  HN19  0.020

