# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 17:20:18 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: N-phenylthioformamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: S=CNc1ccccc1
#
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
 0FI  0FI  'N-phenylthioformamide    '  ligand  16  9  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0FI
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
 0FI  N2   N  NH1   0  -0.633  -1.0083  -1.1761   0.1313
 0FI  S2   S  S1    0  -0.310  -2.8781   0.7152   0.6450
 0FI  C4   C  C1    0  -0.130  -2.2606  -0.7804   0.3376
 0FI  C5   C  CR6   0   0.377   0.2163  -0.4938   0.0940
 0FI  C6   C  CR16  0  -0.290   0.3813   0.8603   0.3816
 0FI  C7   C  CR16  0  -0.247   1.6504   1.4220   0.3151
 0FI  C8   C  CR16  0  -0.263   2.7562   0.6613  -0.0320
 0FI  C9   C  CR16  0  -0.245   2.5879  -0.6887  -0.3156
 0FI  C10  C  CR16  0  -0.335   1.3312  -1.2625  -0.2527
 0FI  H2   H  H     0   0.293  -2.9370  -1.6293   0.2771
 0FI  H3   H  HCR6  0   0.285  -0.4640   1.4718   0.6531
 0FI  H4   H  HCR6  0   0.262   1.7672   2.4742   0.5397
 0FI  H5   H  HCR6  0   0.261   3.7386   1.1120  -0.0801
 0FI  H6   H  HCR6  0   0.264   3.4381  -1.3003  -0.5872
 0FI  H7   H  HCR6  0   0.277   1.2125  -2.3169  -0.4740
 0FI  H8   H  HNH1  0   0.432  -0.9194  -2.1672  -0.0454

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
 0FI  S2   C4   double    1.647  0.020  1.647
 0FI  N2   C4   single    1.329  0.020  1.329
 0FI  N2   C5   single    1.402  0.020  1.402
 0FI  C6   C5   aromatic  1.394  0.020  1.394
 0FI  C6   C7   aromatic  1.389  0.020  1.389
 0FI  C5   C10  aromatic  1.398  0.020  1.398
 0FI  C7   C8   aromatic  1.386  0.020  1.386
 0FI  C10  C9   aromatic  1.383  0.020  1.383
 0FI  C8   C9   aromatic  1.390  0.020  1.390
 0FI  C4   H2   single    0.930  0.020  1.080
 0FI  C6   H3   single    0.930  0.020  1.080
 0FI  C7   H4   single    0.930  0.020  1.080
 0FI  C8   H5   single    0.930  0.020  1.080
 0FI  C9   H6   single    0.930  0.020  1.080
 0FI  C10  H7   single    0.930  0.020  1.080
 0FI  N2   H8   single    0.860  0.020  1.020

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
 0FI  H8   N2   C5   113.31  3.000
 0FI  H8   N2   C4   113.70  3.000
 0FI  C5   N2   C4   132.99  3.000
 0FI  H2   C4   S2   119.09  3.000
 0FI  H2   C4   N2   110.18  3.000
 0FI  S2   C4   N2   130.72  3.000
 0FI  C10  C5   C6   119.40  3.000
 0FI  C10  C5   N2   115.82  3.000
 0FI  C6   C5   N2   124.78  3.000
 0FI  H3   C6   C7   119.93  3.000
 0FI  H3   C6   C5   120.67  3.000
 0FI  C7   C6   C5   119.40  3.000
 0FI  H4   C7   C8   119.96  3.000
 0FI  H4   C7   C6   118.80  3.000
 0FI  C8   C7   C6   121.25  3.000
 0FI  H5   C8   C9   120.37  3.000
 0FI  H5   C8   C7   120.45  3.000
 0FI  C9   C8   C7   119.17  3.000
 0FI  H6   C9   C10  119.40  3.000
 0FI  H6   C9   C8   120.35  3.000
 0FI  C10  C9   C8   120.26  3.000
 0FI  H7   C10  C9   119.60  3.000
 0FI  H7   C10  C5   119.88  3.000
 0FI  C9   C10  C5   120.52  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
 0FI  CONST_01  C8   C7   C6   C5    0.00  0.0  0
 0FI  CONST_02  C8   C9   C10  C5    0.00  0.0  0
 0FI  CONST_03  C9   C10  C5   C6    0.00  0.0  0
 0FI  CONST_04  C9   C8   C7   C6    0.00  0.0  0
 0FI  CONST_05  C10  C5   C6   C7    0.00  0.0  0
 0FI  CONST_06  C10  C9   C8   C7    0.00  0.0  0
 0FI  CONST_07  C7   C6   C5   N2  180.00  0.0  0
 0FI  CONST_08  C9   C10  C5   N2  180.00  0.0  0
 0FI  CONST_09  H4   C7   C6   C5  180.00  0.0  0
 0FI  CONST_10  H6   C9   C10  C5  180.00  0.0  0
 0FI  CONST_11  H7   C10  C5   C6  180.00  0.0  0
 0FI  CONST_12  H5   C8   C7   C6  180.00  0.0  0
 0FI  CONST_13  H3   C6   C7   C8  180.00  0.0  0
 0FI  CONST_14  C6   C5   N2   C4    0.00  0.0  0
 0FI  CONST_15  C10  C5   N2   C4  180.00  0.0  0
 0FI  CONST_16  H8   N2   C5   C6  180.00  0.0  0
 0FI  CONST_17  C5   N2   C4   S2    0.00  0.0  0
 0FI  CONST_18  H2   C4   N2   C5  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
 0FI  plan-1  N2   0.020
 0FI  plan-1  C5   0.020
 0FI  plan-1  C6   0.020
 0FI  plan-1  C7   0.020
 0FI  plan-1  C8   0.020
 0FI  plan-1  C9   0.020
 0FI  plan-1  C10  0.020
 0FI  plan-1  H3   0.020
 0FI  plan-1  H4   0.020
 0FI  plan-1  H5   0.020
 0FI  plan-1  H6   0.020
 0FI  plan-1  H7   0.020
 0FI  plan-2  N2   0.020
 0FI  plan-2  C4   0.020
 0FI  plan-2  C5   0.020
 0FI  plan-2  H8   0.020
 0FI  plan-3  N2   0.020
 0FI  plan-3  S2   0.020
 0FI  plan-3  C4   0.020
 0FI  plan-3  H2   0.020

