# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 22:48:17 2022
#   Inital geometry file: a 45 line input string
#   Ligand name: isothiocyanatobenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: S=C=Nc1ccccc1
#
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
 FTE  FTE  'isothiocyanatobenzene    '  ligand  14  9  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FTE
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
 FTE  C1   C  CR16  0  -0.263   1.3948  -1.0762  -0.0103
 FTE  C2   C  CR6   0   0.278   0.4003  -0.0998  -0.0036
 FTE  C3   C  CR16  0  -0.263   0.7293   1.2548   0.0097
 FTE  C4   C  CR16  0  -0.253   2.0638   1.6264   0.0165
 FTE  C5   C  CR16  0  -0.247   3.0632   0.6612   0.0097
 FTE  C6   C  CR16  0  -0.254   2.7243  -0.6861  -0.0037
 FTE  N13  N  N     0  -0.346  -0.9152  -0.4744  -0.0113
 FTE  C15  C  CSP   0   0.106  -2.0437  -0.7818  -0.0154
 FTE  S17  S  S1    0  -0.137  -3.5729  -1.2011  -0.0214
 FTE  H1   H  HCR6  0   0.284   1.1250  -2.1236  -0.0204
 FTE  H3   H  HCR6  0   0.285  -0.0541   2.0004   0.0142
 FTE  H4   H  HCR6  0   0.270   2.3214   2.6770   0.0267
 FTE  H5   H  HCR6  0   0.267   4.1037   0.9572   0.0148
 FTE  H6   H  HCR6  0   0.271   3.4985  -1.4412  -0.0088

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
 FTE  C1   C2   aromatic  1.394  0.020  1.394
 FTE  C1   C6   aromatic  1.386  0.020  1.386
 FTE  C2   C3   aromatic  1.394  0.020  1.394
 FTE  C2   N13  single    1.368  0.020  1.368
 FTE  C3   C4   aromatic  1.385  0.020  1.385
 FTE  C4   C5   aromatic  1.389  0.020  1.389
 FTE  C5   C6   aromatic  1.389  0.020  1.389
 FTE  N13  C15  double    1.170  0.020  1.170
 FTE  C15  S17  double    1.586  0.020  1.586
 FTE  C1   H1   single    0.930  0.020  1.080
 FTE  C3   H3   single    0.930  0.020  1.080
 FTE  C4   H4   single    0.930  0.020  1.080
 FTE  C5   H5   single    0.930  0.020  1.080
 FTE  C6   H6   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
 FTE  H1   C1   C6   120.80  3.000
 FTE  H1   C1   C2   120.03  3.000
 FTE  C6   C1   C2   119.17  3.000
 FTE  N13  C2   C3   119.55  3.000
 FTE  N13  C2   C1   119.63  3.000
 FTE  C3   C2   C1   120.82  3.000
 FTE  H3   C3   C4   120.85  3.000
 FTE  H3   C3   C2   119.93  3.000
 FTE  C4   C3   C2   119.22  3.000
 FTE  H4   C4   C5   120.23  3.000
 FTE  H4   C4   C3   119.34  3.000
 FTE  C5   C4   C3   120.43  3.000
 FTE  H5   C5   C6   120.00  3.000
 FTE  H5   C5   C4   120.12  3.000
 FTE  C6   C5   C4   119.89  3.000
 FTE  H6   C6   C5   120.17  3.000
 FTE  H6   C6   C1   119.36  3.000
 FTE  C5   C6   C1   120.47  3.000
 FTE  C15  N13  C2   180.00  3.000
 FTE  S17  C15  N13  180.00  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
 FTE  CONST_01  C4   C3  C2  C1    0.00  0.0  0
 FTE  CONST_02  C4   C5  C6  C1    0.00  0.0  0
 FTE  CONST_03  C5   C6  C1  C2    0.00  0.0  0
 FTE  CONST_04  C5   C4  C3  C2    0.00  0.0  0
 FTE  CONST_05  C6   C1  C2  C3    0.00  0.0  0
 FTE  CONST_06  C6   C5  C4  C3    0.00  0.0  0
 FTE  CONST_07  N13  C2  C3  C4  180.00  0.0  0
 FTE  CONST_08  N13  C2  C1  C6  180.00  0.0  0
 FTE  CONST_09  H3   C3  C2  C1  180.00  0.0  0
 FTE  CONST_10  H5   C5  C6  C1  180.00  0.0  0
 FTE  CONST_11  H6   C6  C1  C2  180.00  0.0  0
 FTE  CONST_12  H4   C4  C3  C2  180.00  0.0  0
 FTE  CONST_13  H1   C1  C2  C3  180.00  0.0  0

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
 FTE  plan-1  C1   0.020
 FTE  plan-1  C2   0.020
 FTE  plan-1  C3   0.020
 FTE  plan-1  C4   0.020
 FTE  plan-1  C5   0.020
 FTE  plan-1  C6   0.020
 FTE  plan-1  N13  0.020
 FTE  plan-1  H1   0.020
 FTE  plan-1  H3   0.020
 FTE  plan-1  H4   0.020
 FTE  plan-1  H5   0.020
 FTE  plan-1  H6   0.020
 FTE  plan-2  C2   0.020
 FTE  plan-2  N13  0.020
 FTE  plan-2  C15  0.020
 FTE  plan-2  S17  0.020

