# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 06:21:11 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: ethyl N'-[4-(trifluoromethyl)phenyl]imidothiocarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCSC(N)=Nc1ccc(cc1)C(F)(F)F
#
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
 TFM  TFM  'ethyl N'-[4-(trifluoromethyl)phenyl]imidothiocarbamate'  ligand  27  16  .  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_TFM
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
 TFM  N1    N  NH2   0  -0.802  -2.0276   0.6102   2.1070
 TFM  C     C  C     0   0.298  -0.7822   0.2662   2.4983
 TFM  S     S  S2    0   0.016  -0.6282   0.1621   4.2539
 TFM  N2    N  N     0  -0.476   0.2283   0.0112   1.7595
 TFM  C1    C  CR6   0   0.233   0.1483  -0.0018   0.3759
 TFM  C2    C  CR16  0  -0.292   1.0363   0.7929  -0.3598
 TFM  C3    C  CR16  0  -0.261   1.0412   0.7607  -1.7401
 TFM  C4    C  CR6   0  -0.219   0.1622  -0.0736  -2.4285
 TFM  C5    C  CR16  0  -0.276  -0.7167  -0.8747  -1.7119
 TFM  C6    C  CR16  0  -0.302  -0.7256  -0.8386  -0.3267
 TFM  C1'   C  CH2   0  -0.535   1.1090  -0.3190   4.4628
 TFM  C2'   C  CH3   0  -0.671   1.3699  -0.5446   5.9423
 TFM  CM    C  CT    0   1.048   0.2033  -0.0910  -3.9192
 TFM  F1    F  F     0  -0.304  -0.6853  -0.9355  -4.4529
 TFM  F2    F  F     0  -0.318  -0.0479   1.1202  -4.4434
 TFM  F3    F  F     0  -0.317   1.4110  -0.4525  -4.3831
 TFM  HN11  H  HNH2  0   0.411  -2.1899   0.8737   1.1482
 TFM  HN12  H  HNH2  0   0.410  -2.6802   0.9913   2.7715
 TFM  H21   H  HCR6  0   0.260   1.7307   1.4336   0.1683
 TFM  H31   H  HCR6  0   0.271   1.7411   1.3909  -2.2751
 TFM  H51   H  HCR6  0   0.269  -1.4055  -1.5384  -2.2172
 TFM  H61   H  HCR6  0   0.273  -1.4065  -1.4851   0.2129
 TFM  H1'1  H  HCH2  0   0.275   1.7426   0.4718   4.0653
 TFM  H1'2  H  HCH2  0   0.276   1.2934  -1.2248   3.8885
 TFM  H2'1  H  HCH3  0   0.254   2.4139  -0.8236   6.0825
 TFM  H2'2  H  HCH3  0   0.239   1.1855   0.3536   6.5314
 TFM  H2'3  H  HCH3  0   0.240   0.7530  -1.3487   6.3426

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
 TFM  N1   C     single    1.350  0.020  1.350
 TFM  N1   HN11  single    0.890  0.020  1.040
 TFM  N1   HN12  single    0.890  0.020  1.040
 TFM  C    S     single    1.765  0.020  1.765
 TFM  C    N2    double    1.278  0.020  1.278
 TFM  S    C1'   single    1.815  0.020  1.815
 TFM  N2   C1    single    1.386  0.020  1.386
 TFM  C1   C2    aromatic  1.400  0.020  1.400
 TFM  C1   C6    aromatic  1.399  0.020  1.399
 TFM  C2   C3    aromatic  1.381  0.020  1.381
 TFM  C2   H21   single    0.930  0.020  1.080
 TFM  C3   C4    aromatic  1.394  0.020  1.394
 TFM  C3   H31   single    0.930  0.020  1.080
 TFM  C4   C5    aromatic  1.388  0.020  1.388
 TFM  C4   CM    single    1.491  0.020  1.491
 TFM  C5   C6    aromatic  1.386  0.020  1.386
 TFM  C5   H51   single    0.930  0.020  1.080
 TFM  C6   H61   single    0.930  0.020  1.080
 TFM  C1'  C2'   single    1.519  0.020  1.519
 TFM  C1'  H1'1  single    0.970  0.020  1.090
 TFM  C1'  H1'2  single    0.970  0.020  1.090
 TFM  C2'  H2'1  single    0.970  0.020  1.090
 TFM  C2'  H2'2  single    0.970  0.020  1.090
 TFM  C2'  H2'3  single    0.970  0.020  1.090
 TFM  CM   F1    single    1.337  0.020  1.337
 TFM  CM   F2    single    1.343  0.020  1.343
 TFM  CM   F3    single    1.343  0.020  1.343

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
 TFM  HN12  N1   HN11  115.14  3.000
 TFM  HN12  N1   C     120.22  3.000
 TFM  HN11  N1   C     119.42  3.000
 TFM  N2    C    S     119.63  3.000
 TFM  N2    C    N1    127.80  3.000
 TFM  S     C    N1    112.57  3.000
 TFM  C1'   S    C     102.34  3.000
 TFM  C1    N2   C     122.25  3.000
 TFM  C6    C1   C2    118.14  3.000
 TFM  C6    C1   N2    122.89  3.000
 TFM  C2    C1   N2    118.85  3.000
 TFM  H21   C2   C3    119.95  3.000
 TFM  H21   C2   C1    119.10  3.000
 TFM  C3    C2   C1    120.94  3.000
 TFM  H31   C3   C4    120.78  3.000
 TFM  H31   C3   C2    118.85  3.000
 TFM  C4    C3   C2    120.37  3.000
 TFM  CM    C4   C5    121.77  3.000
 TFM  CM    C4   C3    118.90  3.000
 TFM  C5    C4   C3    119.32  3.000
 TFM  H51   C5   C6    118.60  3.000
 TFM  H51   C5   C4    121.07  3.000
 TFM  C6    C5   C4    120.33  3.000
 TFM  H61   C6   C5    119.11  3.000
 TFM  H61   C6   C1    119.97  3.000
 TFM  C5    C6   C1    120.90  3.000
 TFM  H1'2  C1'  H1'1  108.26  3.000
 TFM  H1'2  C1'  C2'   111.18  3.000
 TFM  H1'1  C1'  C2'   111.32  3.000
 TFM  H1'2  C1'  S     108.79  3.000
 TFM  H1'1  C1'  S     108.82  3.000
 TFM  C2'   C1'  S     108.42  3.000
 TFM  H2'3  C2'  H2'2  108.29  3.000
 TFM  H2'3  C2'  H2'1  107.83  3.000
 TFM  H2'2  C2'  H2'1  107.67  3.000
 TFM  H2'3  C2'  C1'   111.72  3.000
 TFM  H2'2  C2'  C1'   112.02  3.000
 TFM  H2'1  C2'  C1'   109.14  3.000
 TFM  F3    CM   F2    106.02  3.000
 TFM  F3    CM   F1    106.84  3.000
 TFM  F2    CM   F1    106.83  3.000
 TFM  F3    CM   C4    111.91  3.000
 TFM  F2    CM   C4    111.98  3.000
 TFM  F1    CM   C4    112.84  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
 TFM  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 TFM  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 TFM  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 TFM  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 TFM  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 TFM  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 TFM  CONST_07  C3    C2   C1   N2   180.00   0.0  0
 TFM  CONST_08  C5    C6   C1   N2   180.00   0.0  0
 TFM  CONST_09  CM    C4   C3   C2   180.00   0.0  0
 TFM  CONST_10  CM    C4   C5   C6   180.00   0.0  0
 TFM  CONST_11  H31   C3   C2   C1   180.00   0.0  0
 TFM  CONST_12  H51   C5   C6   C1   180.00   0.0  0
 TFM  CONST_13  H61   C6   C1   C2   180.00   0.0  0
 TFM  CONST_14  H21   C2   C3   C4   180.00   0.0  0
 TFM  CONST_15  C1    N2   C    N1     0.00   0.0  0
 TFM  CONST_16  C1    N2   C    S    180.00   0.0  0
 TFM  CONST_17  HN11  N1   C    S    180.00   0.0  0
 TFM  CONST_18  HN12  N1   C    S      0.00   0.0  0
 TFM  Var_01    C2    C1   N2   C    125.92  30.0  2
 TFM  Var_02    F1    CM   C4   C3   179.75  30.0  2
 TFM  Var_03    C2'   C1'  S    C   -176.08  30.0  3
 TFM  Var_04    H2'1  C2'  C1'  S   -179.38  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
 TFM  plan-1  N2    0.020
 TFM  plan-1  C1    0.020
 TFM  plan-1  C2    0.020
 TFM  plan-1  C3    0.020
 TFM  plan-1  C4    0.020
 TFM  plan-1  C5    0.020
 TFM  plan-1  C6    0.020
 TFM  plan-1  CM    0.020
 TFM  plan-1  H21   0.020
 TFM  plan-1  H31   0.020
 TFM  plan-1  H51   0.020
 TFM  plan-1  H61   0.020
 TFM  plan-2  N1    0.020
 TFM  plan-2  C     0.020
 TFM  plan-2  S     0.020
 TFM  plan-2  N2    0.020
 TFM  plan-2  C1    0.020
 TFM  plan-2  HN11  0.020
 TFM  plan-2  HN12  0.020

