# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 11:05:20 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)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
 TFP  TFP  10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine  ligand  52  28  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TFP
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
 TFP  C1    C  CR6   0  -0.173  -2.2800  -0.4147  -2.3910
 TFP  C2    C  CR16  0  -0.312  -2.0047  -0.6824  -3.7201
 TFP  C3    C  CR16  0  -0.257  -0.7219  -0.4461  -4.1931
 TFP  C4    C  CR66  0  -0.207   0.2570   0.0644  -3.3592
 TFP  C5    C  CR66  0   0.457   0.0010   0.3063  -2.0004
 TFP  C6    C  CR16  0  -0.357  -1.2877   0.0574  -1.5364
 TFP  S     S  S2    0   0.139   1.7951   0.5554  -4.0466
 TFP  C7    C  CR66  0  -0.211   2.8286   0.2122  -2.6646
 TFP  C8    C  CR16  0  -0.271   4.1424  -0.1702  -2.8877
 TFP  C9    C  CR16  0  -0.268   5.0279  -0.2861  -1.8258
 TFP  C10   C  CR16  0  -0.254   4.5725  -0.0324  -0.5427
 TFP  C11   C  CR16  0  -0.324   3.2466   0.3096  -0.3136
 TFP  C12   C  CR66  0   0.425   2.3437   0.4388  -1.3715
 TFP  N1    N  NR6   0  -0.628   1.0048   0.7984  -1.1670
 TFP  C13   C  CH2   0  -0.378   0.6417   1.4076   0.1034
 TFP  C14   C  CH2   0  -0.494   0.3697   0.4641   1.2818
 TFP  C15   C  CH2   0  -0.260   0.5189   1.2306   2.5909
 TFP  N2    N  NT    0  -0.422  -0.0714   0.5564   3.7270
 TFP  C16   C  CH2   0  -0.286  -0.1007   1.4178   4.8937
 TFP  C17   C  CH2   0  -0.283  -0.8089   0.7347   6.0471
 TFP  N3    N  NT    0  -0.412  -0.1577  -0.5167   6.3746
 TFP  C18   C  CH2   0  -0.280  -0.1194  -1.3798   5.2125
 TFP  C19   C  CH2   0  -0.292   0.5809  -0.6983   4.0513
 TFP  C20   C  CH3   0  -0.517  -0.7781  -1.1671   7.5042
 TFP  C21   C  CT    0   1.049  -3.6404  -0.6556  -1.8162
 TFP  F1    F  F     0  -0.301  -4.5260  -1.0455  -2.7358
 TFP  F2    F  F     0  -0.315  -3.6163  -1.6056  -0.8685
 TFP  F3    F  F     0  -0.314  -4.1378   0.4447  -1.2333
 TFP  H2    H  HCR6  0   0.273  -2.7585  -1.0607  -4.3954
 TFP  H3    H  HCR6  0   0.279  -0.4902  -0.6380  -5.2327
 TFP  H6    H  HCR6  0   0.283  -1.5313   0.2395  -0.5006
 TFP  H8    H  HCR6  0   0.270   4.4776  -0.3535  -3.9008
 TFP  H9    H  HCR6  0   0.261   6.0575  -0.5633  -2.0053
 TFP  H10   H  HCR6  0   0.263   5.2450  -0.1113   0.3009
 TFP  H11   H  HCR6  0   0.274   2.9373   0.4812   0.7064
 TFP  H131  H  HCH2  0   0.283  -0.2311   2.0417  -0.0660
 TFP  H132  H  HCH2  0   0.277   1.4510   2.0939   0.3628
 TFP  H141  H  HCH2  0   0.252   1.0415  -0.3955   1.2486
 TFP  H142  H  HCH2  0   0.248  -0.6431   0.0586   1.2357
 TFP  H151  H  HCH2  0   0.235   0.0135   2.1966   2.4848
 TFP  H152  H  HCH2  0   0.196   1.5866   1.4628   2.7586
 TFP  H161  H  HCH2  0   0.236  -0.6330   2.3383   4.6420
 TFP  H162  H  HCH2  0   0.190   0.9150   1.7085   5.2137
 TFP  H171  H  HCH2  0   0.187  -1.8708   0.5864   5.7820
 TFP  H172  H  HCH2  0   0.234  -0.7856   1.3904   6.9208
 TFP  H181  H  HCH2  0   0.234   0.4187  -2.2966   5.4662
 TFP  H182  H  HCH2  0   0.187  -1.1338  -1.6794   4.8944
 TFP  H191  H  HCH2  0   0.242   0.5437  -1.3680   3.1908
 TFP  H192  H  HCH2  0   0.189   1.6461  -0.5500   4.3020
 TFP  H201  H  HCH3  0   0.232  -0.2298  -2.0748   7.7616
 TFP  H202  H  HCH3  0   0.232  -0.7590  -0.5074   8.3733
 TFP  H203  H  HCH3  0   0.190  -1.8269  -1.4505   7.3216

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
 TFP  C1   C2    aromatic  1.384  0.020  1.384
 TFP  C1   C6    aromatic  1.392  0.020  1.392
 TFP  C1   C21   single    1.496  0.020  1.496
 TFP  C2   C3    aromatic  1.387  0.020  1.387
 TFP  C2   H2    single    0.930  0.020  1.080
 TFP  C3   C4    aromatic  1.384  0.020  1.384
 TFP  C3   H3    single    0.930  0.020  1.080
 TFP  C4   C5    aromatic  1.404  0.020  1.404
 TFP  C4   S     single    1.755  0.020  1.755
 TFP  C5   C6    aromatic  1.392  0.020  1.392
 TFP  C5   N1    single    1.394  0.020  1.394
 TFP  C6   H6    single    0.930  0.020  1.080
 TFP  S    C7    single    1.759  0.020  1.759
 TFP  C7   C8    aromatic  1.386  0.020  1.386
 TFP  C7   C12   aromatic  1.400  0.020  1.400
 TFP  C8   C9    aromatic  1.388  0.020  1.388
 TFP  C8   H8    single    0.930  0.020  1.080
 TFP  C9   C10   aromatic  1.385  0.020  1.385
 TFP  C9   H9    single    0.930  0.020  1.080
 TFP  C10  C11   aromatic  1.388  0.020  1.388
 TFP  C10  H10   single    0.930  0.020  1.080
 TFP  C11  C12   aromatic  1.397  0.020  1.397
 TFP  C11  H11   single    0.930  0.020  1.080
 TFP  C12  N1    single    1.401  0.020  1.401
 TFP  N1   C13   single    1.455  0.020  1.455
 TFP  C13  C14   single    1.534  0.020  1.534
 TFP  C13  H131  single    0.970  0.020  1.090
 TFP  C13  H132  single    0.970  0.020  1.090
 TFP  C14  C15   single    1.524  0.020  1.524
 TFP  C14  H141  single    0.970  0.020  1.090
 TFP  C14  H142  single    0.970  0.020  1.090
 TFP  C15  N2    single    1.447  0.020  1.447
 TFP  C15  H151  single    0.970  0.020  1.090
 TFP  C15  H152  single    0.970  0.020  1.090
 TFP  N2   C16   single    1.451  0.020  1.451
 TFP  N2   C19   single    1.451  0.020  1.451
 TFP  C16  C17   single    1.516  0.020  1.516
 TFP  C16  H161  single    0.970  0.020  1.090
 TFP  C16  H162  single    0.970  0.020  1.090
 TFP  C17  N3    single    1.448  0.020  1.448
 TFP  C17  H171  single    0.970  0.020  1.090
 TFP  C17  H172  single    0.970  0.020  1.090
 TFP  N3   C18   single    1.448  0.020  1.448
 TFP  N3   C20   single    1.444  0.020  1.444
 TFP  C18  C19   single    1.518  0.020  1.518
 TFP  C18  H181  single    0.970  0.020  1.090
 TFP  C18  H182  single    0.970  0.020  1.090
 TFP  C19  H191  single    0.970  0.020  1.090
 TFP  C19  H192  single    0.970  0.020  1.090
 TFP  C20  H201  single    0.970  0.020  1.090
 TFP  C20  H202  single    0.970  0.020  1.090
 TFP  C20  H203  single    0.970  0.020  1.090
 TFP  C21  F1    single    1.335  0.020  1.335
 TFP  C21  F2    single    1.342  0.020  1.342
 TFP  C21  F3    single    1.341  0.020  1.341

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
 TFP  C21   C1   C6    117.83  3.000
 TFP  C21   C1   C2    121.25  3.000
 TFP  C6    C1   C2    120.90  3.000
 TFP  H2    C2   C3    119.45  3.000
 TFP  H2    C2   C1    121.96  3.000
 TFP  C3    C2   C1    118.59  3.000
 TFP  H3    C3   C4    119.53  3.000
 TFP  H3    C3   C2    119.69  3.000
 TFP  C4    C3   C2    120.76  3.000
 TFP  S     C4   C5    119.39  3.000
 TFP  S     C4   C3    119.16  3.000
 TFP  C5    C4   C3    121.20  3.000
 TFP  N1    C5   C6    122.03  3.000
 TFP  N1    C5   C4    120.53  3.000
 TFP  C6    C5   C4    117.43  3.000
 TFP  H6    C6   C5    119.90  3.000
 TFP  H6    C6   C1    119.04  3.000
 TFP  C5    C6   C1    121.06  3.000
 TFP  C7    S    C4     98.78  3.000
 TFP  C12   C7   C8    121.45  3.000
 TFP  C12   C7   S     119.38  3.000
 TFP  C8    C7   S     118.95  3.000
 TFP  H8    C8   C9    120.29  3.000
 TFP  H8    C8   C7    119.39  3.000
 TFP  C9    C8   C7    120.31  3.000
 TFP  H9    C9   C10   120.92  3.000
 TFP  H9    C9   C8    120.14  3.000
 TFP  C10   C9   C8    118.94  3.000
 TFP  H10   C10  C11   118.88  3.000
 TFP  H10   C10  C9    120.31  3.000
 TFP  C11   C10  C9    120.80  3.000
 TFP  H11   C11  C12   121.03  3.000
 TFP  H11   C11  C10   117.95  3.000
 TFP  C12   C11  C10   121.01  3.000
 TFP  N1    C12  C11   122.07  3.000
 TFP  N1    C12  C7    120.49  3.000
 TFP  C11   C12  C7    117.44  3.000
 TFP  C13   N1   C12   118.25  3.000
 TFP  C13   N1   C5    119.34  3.000
 TFP  C12   N1   C5    120.67  3.000
 TFP  H132  C13  H131  105.32  3.000
 TFP  H132  C13  C14   109.59  3.000
 TFP  H131  C13  C14   109.55  3.000
 TFP  H132  C13  N1    106.59  3.000
 TFP  H131  C13  N1    107.89  3.000
 TFP  C14   C13  N1    117.22  3.000
 TFP  H142  C14  H141  106.09  3.000
 TFP  H142  C14  C15   108.29  3.000
 TFP  H141  C14  C15   111.22  3.000
 TFP  H142  C14  C13   111.13  3.000
 TFP  H141  C14  C13   110.60  3.000
 TFP  C15   C14  C13   109.46  3.000
 TFP  H152  C15  H151  105.97  3.000
 TFP  H152  C15  N2    111.89  3.000
 TFP  H151  C15  N2    107.39  3.000
 TFP  H152  C15  C14   109.29  3.000
 TFP  H151  C15  C14   108.37  3.000
 TFP  N2    C15  C14   113.58  3.000
 TFP  C19   N2   C16   110.05  3.000
 TFP  C19   N2   C15   113.27  3.000
 TFP  C16   N2   C15   111.28  3.000
 TFP  H162  C16  H161  107.05  3.000
 TFP  H162  C16  C17   109.14  3.000
 TFP  H161  C16  C17   109.10  3.000
 TFP  H162  C16  N2    111.77  3.000
 TFP  H161  C16  N2    108.96  3.000
 TFP  C17   C16  N2    110.72  3.000
 TFP  H172  C17  H171  107.04  3.000
 TFP  H172  C17  N3    109.15  3.000
 TFP  H171  C17  N3    111.75  3.000
 TFP  H172  C17  C16   109.14  3.000
 TFP  H171  C17  C16   109.09  3.000
 TFP  N3    C17  C16   110.57  3.000
 TFP  C20   N3   C18   111.77  3.000
 TFP  C20   N3   C17   111.90  3.000
 TFP  C18   N3   C17   110.21  3.000
 TFP  H182  C18  H181  106.95  3.000
 TFP  H182  C18  C19   108.98  3.000
 TFP  H181  C18  C19   109.09  3.000
 TFP  H182  C18  N3    111.63  3.000
 TFP  H181  C18  N3    109.07  3.000
 TFP  C19   C18  N3    111.01  3.000
 TFP  H192  C19  H191  107.12  3.000
 TFP  H192  C19  C18   109.38  3.000
 TFP  H191  C19  C18   108.19  3.000
 TFP  H192  C19  N2    111.60  3.000
 TFP  H191  C19  N2    109.82  3.000
 TFP  C18   C19  N2    110.60  3.000
 TFP  H203  C20  H202  107.71  3.000
 TFP  H203  C20  H201  107.67  3.000
 TFP  H202  C20  H201  107.82  3.000
 TFP  H203  C20  N3    113.29  3.000
 TFP  H202  C20  N3    110.08  3.000
 TFP  H201  C20  N3    110.08  3.000
 TFP  F3    C21  F2    106.30  3.000
 TFP  F3    C21  F1    107.04  3.000
 TFP  F2    C21  F1    106.96  3.000
 TFP  F3    C21  C1    111.84  3.000
 TFP  F2    C21  C1    111.65  3.000
 TFP  F1    C21  C1    112.68  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
 TFP  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 TFP  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 TFP  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 TFP  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 TFP  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 TFP  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 TFP  CONST_07  C10   C9   C8   C7      0.00   0.0  0
 TFP  CONST_08  C10   C11  C12  C7      0.00   0.0  0
 TFP  CONST_09  C11   C12  C7   C8      0.00   0.0  0
 TFP  CONST_10  C11   C10  C9   C8      0.00   0.0  0
 TFP  CONST_11  C12   C7   C8   C9      0.00   0.0  0
 TFP  CONST_12  C12   C11  C10  C9      0.00   0.0  0
 TFP  CONST_13  C21   C1   C2   C3    180.00   0.0  0
 TFP  CONST_14  C21   C1   C6   C5    180.00   0.0  0
 TFP  CONST_15  H3    C3   C2   C1    180.00   0.0  0
 TFP  CONST_16  H6    C6   C1   C2    180.00   0.0  0
 TFP  CONST_17  H2    C2   C3   C4    180.00   0.0  0
 TFP  CONST_18  H8    C8   C7   S       0.00   0.0  0
 TFP  CONST_19  H9    C9   C8   C7    180.00   0.0  0
 TFP  CONST_20  H11   C11  C12  C7    180.00   0.0  0
 TFP  CONST_21  H10   C10  C9   C8    180.00   0.0  0
 TFP  Var_01    C12   N1   C5   C4    -33.35  30.0  1
 TFP  Var_02    C8    C7   S    C4    149.17  30.0  1
 TFP  Var_03    C7    C12  N1   C5     33.40  30.0  1
 TFP  Var_04    N3    C17  C16  N2     57.95  30.0  1
 TFP  Var_05    N3    C18  C19  N2    -57.14  30.0  1
 TFP  Var_06    C18   C19  N2   C16    57.02  30.0  1
 TFP  Var_07    C18   N3   C17  C16   -57.22  30.0  1
 TFP  Var_08    C19   N2   C16  C17   -57.58  30.0  1
 TFP  Var_09    C19   C18  N3   C17    56.98  30.0  1
 TFP  Var_10    F1    C21  C1   C2     -4.55  30.0  2
 TFP  Var_11    C14   C13  N1   C5     81.86  30.0  3
 TFP  Var_12    C16   N2   C15  C14  -170.46  30.0  3
 TFP  Var_13    H201  C20  N3   C17  -176.68  30.0  3
 TFP  Var_14    C15   C14  C13  N1    159.17  30.0  3
 TFP  Var_15    N2    C15  C14  C13   163.58  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
 TFP  plan-1  C1   0.020
 TFP  plan-1  C2   0.020
 TFP  plan-1  C3   0.020
 TFP  plan-1  C4   0.020
 TFP  plan-1  C5   0.020
 TFP  plan-1  C6   0.020
 TFP  plan-1  S    0.020
 TFP  plan-1  N1   0.020
 TFP  plan-1  C21  0.020
 TFP  plan-1  H2   0.020
 TFP  plan-1  H3   0.020
 TFP  plan-1  H6   0.020
 TFP  plan-2  S    0.020
 TFP  plan-2  C7   0.020
 TFP  plan-2  C8   0.020
 TFP  plan-2  C9   0.020
 TFP  plan-2  C10  0.020
 TFP  plan-2  C11  0.020
 TFP  plan-2  C12  0.020
 TFP  plan-2  N1   0.020
 TFP  plan-2  H8   0.020
 TFP  plan-2  H9   0.020
 TFP  plan-2  H10  0.020
 TFP  plan-2  H11  0.020

