# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 13:04:16 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 3-(trifluoromethyl)benzyl N-carbamimidoylimidothiocarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NC(=N)SCc1cccc(c1)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
 817  817  '3-(trifluoromethyl)benzyl N-carbamimidoylimidothiocarbamate'  ligand  29  18  .  2021-08-06  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_817
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
 817  N1    N  N     0  -0.710   6.2728   0.5689  -1.2986
 817  C2    C  C     0   0.345   3.1352  -0.0028   0.4692
 817  N2    N  NH2   0  -0.821   5.8787   0.7186   0.9608
 817  N3    N  NH1   0  -0.706   4.1012   0.2303  -0.4792
 817  C4    C  CR6   0   0.125  -0.8709  -0.9513   0.4472
 817  C6    C  CR16  0  -0.224  -2.4298  -2.3728  -0.7179
 817  C7    C  CR16  0  -0.292  -3.3999  -1.3817  -0.6509
 817  C10   C  CR16  0  -0.308  -1.8380   0.0420   0.5076
 817  C1    C  C     0   0.564   5.4664   0.4923  -0.3094
 817  N4    N  N     0  -0.658   3.3919  -0.1527   1.7000
 817  S1    S  S2    0   0.038   1.5346  -0.0491  -0.3111
 817  C3    C  CH2   0  -0.676   0.4933  -0.7162   1.0238
 817  C5    C  CR16  0  -0.271  -1.1734  -2.1590  -0.1770
 817  C8    C  CR6   0  -0.173  -3.1000  -0.1742  -0.0366
 817  F1    F  F     0  -0.302  -5.3269   0.5440  -0.3424
 817  F2    F  F     0  -0.313  -4.2164   1.4207   1.2795
 817  F3    F  F     0  -0.315  -3.7623   1.9634  -0.7485
 817  HN1   H  H     0   0.325   5.8022   0.4276  -2.1836
 817  HN21  H  HNH2  0   0.386   6.8752   0.7077   1.0976
 817  HN22  H  HNH2  0   0.411   5.3023   0.3721   1.7151
 817  HN3   H  HNH1  0   0.419   3.8195   0.1346  -1.4433
 817  H6    H  HCR6  0   0.273  -2.6612  -3.3157  -1.1943
 817  H7    H  HCR6  0   0.276  -4.3762  -1.5670  -1.0768
 817  H10   H  HCR6  0   0.277  -1.5980   0.9827   0.9894
 817  HN4   H  H     0   0.378   2.5760  -0.2721   2.2842
 817  H31   H  HCH2  0   0.317   0.9314  -1.6473   1.3835
 817  H32   H  HCH2  0   0.309   0.4491  -0.0019   1.8460
 817  H5    H  HCR6  0   0.270  -0.4227  -2.9376  -0.2329
 817  C9    C  CT    0   1.053  -4.1065   0.9311   0.0365

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
 817  N1   C1    double    1.279  0.020  1.279
 817  N1   HN1   single    0.890  0.020  1.040
 817  C2   N3    single    1.374  0.020  1.374
 817  C2   N4    double    1.266  0.020  1.266
 817  C2   S1    single    1.781  0.020  1.781
 817  N2   C1    single    1.354  0.020  1.354
 817  N2   HN21  single    0.890  0.020  1.040
 817  N2   HN22  single    0.890  0.020  1.040
 817  N3   C1    single    1.400  0.020  1.400
 817  N3   HN3   single    0.860  0.020  1.020
 817  C4   C10   aromatic  1.388  0.020  1.388
 817  C4   C3    single    1.500  0.020  1.500
 817  C4   C5    aromatic  1.393  0.020  1.393
 817  C6   C7    aromatic  1.389  0.020  1.389
 817  C6   C5    aromatic  1.385  0.020  1.385
 817  C6   H6    single    0.930  0.020  1.080
 817  C7   C8    aromatic  1.388  0.020  1.388
 817  C7   H7    single    0.930  0.020  1.080
 817  C9   C8    single    1.497  0.020  1.497
 817  C9   F1    single    1.335  0.020  1.335
 817  C9   F2    single    1.340  0.020  1.340
 817  C9   F3    single    1.342  0.020  1.342
 817  C10  C8    aromatic  1.391  0.020  1.391
 817  C10  H10   single    0.930  0.020  1.080
 817  N4   HN4   single    0.890  0.020  1.040
 817  S1   C3    single    1.820  0.020  1.820
 817  C3   H31   single    0.970  0.020  1.090
 817  C3   H32   single    0.970  0.020  1.090
 817  C5   H5    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
 817  HN1   N1   C1    112.01  3.000
 817  S1    C2   N4    127.22  3.000
 817  S1    C2   N3    109.50  3.000
 817  N4    C2   N3    123.27  3.000
 817  HN22  N2   HN21  117.37  3.000
 817  HN22  N2   C1    117.97  3.000
 817  HN21  N2   C1    115.30  3.000
 817  HN3   N3   C1    113.94  3.000
 817  HN3   N3   C2    116.57  3.000
 817  C1    N3   C2    129.31  3.000
 817  C5    C4   C3    120.39  3.000
 817  C5    C4   C10   119.27  3.000
 817  C3    C4   C10   120.33  3.000
 817  H6    C6   C5    120.06  3.000
 817  H6    C6   C7    119.61  3.000
 817  C5    C6   C7    120.33  3.000
 817  H7    C7   C8    121.25  3.000
 817  H7    C7   C6    119.32  3.000
 817  C8    C7   C6    119.44  3.000
 817  H10   C10  C8    120.64  3.000
 817  H10   C10  C4    119.10  3.000
 817  C8    C10  C4    120.26  3.000
 817  N3    C1   N2    116.22  3.000
 817  N3    C1   N1    122.15  3.000
 817  N2    C1   N1    121.57  3.000
 817  HN4   N4   C2    114.35  3.000
 817  C3    S1   C2    101.68  3.000
 817  H32   C3   H31   109.09  3.000
 817  H32   C3   S1    109.65  3.000
 817  H31   C3   S1    108.98  3.000
 817  H32   C3   C4    110.85  3.000
 817  H31   C3   C4    111.01  3.000
 817  S1    C3   C4    107.21  3.000
 817  H5    C5   C6    119.86  3.000
 817  H5    C5   C4    119.74  3.000
 817  C6    C5   C4    120.40  3.000
 817  C10   C8   C9    118.43  3.000
 817  C10   C8   C7    120.30  3.000
 817  C9    C8   C7    121.26  3.000
 817  F3    C9   F2    106.41  3.000
 817  F3    C9   F1    106.95  3.000
 817  F2    C9   F1    107.10  3.000
 817  F3    C9   C8    111.54  3.000
 817  F2    C9   C8    111.73  3.000
 817  F1    C9   C8    112.75  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
 817  CONST_01  C7   C8   C10  C4      0.00   0.0  0
 817  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 817  CONST_03  C10  C8   C7   C6      0.00   0.0  0
 817  CONST_04  C10  C4   C5   C6      0.00   0.0  0
 817  CONST_05  C8   C10  C4   C5      0.00   0.0  0
 817  CONST_06  C8   C7   C6   C5      0.00   0.0  0
 817  CONST_07  C9   C8   C10  C4    180.00   0.0  0
 817  CONST_08  C9   C8   C7   C6    180.00   0.0  0
 817  CONST_09  C3   C4   C5   C6    180.00   0.0  0
 817  CONST_10  C8   C10  C4   C3    180.00   0.0  0
 817  CONST_11  H6   C6   C5   C4    180.00   0.0  0
 817  CONST_12  H5   C5   C6   C7    180.00   0.0  0
 817  CONST_13  H10  C10  C8   C7    180.00   0.0  0
 817  CONST_14  H7   C7   C8   C10   180.00   0.0  0
 817  CONST_15  C2   N3   C1   N1    180.00   0.0  0
 817  CONST_16  N2   C1   N3   C2      0.00   0.0  0
 817  CONST_17  N4   C2   N3   C1      0.00   0.0  0
 817  CONST_18  S1   C2   N3   C1    180.00   0.0  0
 817  CONST_21  HN3  N3   C1   N1      0.00   0.0  0
 817  CONST_22  HN1  N1   C1   N2    180.00   0.0  0
 817  CONST_23  HN4  N4   C2   N3    180.00   0.0  0
 817  Var_01    F1   C9   C8   C7     10.08  30.0  3
 817  Var_02    S1   C3   C4   C10   -91.31  30.0  2
 817  Var_03    C4   C3   S1   C2   -173.85  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
 817  plan-1  C4    0.020
 817  plan-1  C6    0.020
 817  plan-1  C7    0.020
 817  plan-1  C10   0.020
 817  plan-1  C3    0.020
 817  plan-1  C5    0.020
 817  plan-1  C8    0.020
 817  plan-1  H6    0.020
 817  plan-1  H7    0.020
 817  plan-1  H10   0.020
 817  plan-1  H5    0.020
 817  plan-1  C9    0.020
 817  plan-2  N1    0.020
 817  plan-2  C2    0.020
 817  plan-2  N2    0.020
 817  plan-2  N3    0.020
 817  plan-2  C1    0.020
 817  plan-2  N4    0.020
 817  plan-2  S1    0.020
 817  plan-2  HN1   0.020
 817  plan-2  HN21  0.020
 817  plan-2  HN22  0.020
 817  plan-2  HN3   0.020
 817  plan-2  HN4   0.020

