# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 16:28:46 2020
#   Inital geometry file: a 19 line input string
#   Ligand name: isothiocyanic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N=C=S
#
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
 IS8  IS8  'isothiocyanic acid       '  ligand  4  3  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IS8
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
 IS8  S   S  S1   0  -0.127  -1.0875  -0.1624   0.0039
 IS8  C   C  CSP  0   0.213   0.4761   0.0488  -0.0183
 IS8  N   N  N    0  -0.541   1.6554   0.1081  -0.0450
 IS8  H1  H  H    0   0.455   2.4333   0.7408  -0.0047

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
 IS8  N  C   double  1.181  0.020  1.181
 IS8  C  S   double  1.578  0.020  1.578
 IS8  N  H1  single  0.890  0.020  1.040

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
 IS8  N   C  S  175.16  3.000
 IS8  H1  N  C  143.58  3.000

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
 IS8  plan-1  S   0.020
 IS8  plan-1  C   0.020
 IS8  plan-1  N   0.020
 IS8  plan-1  H1  0.020

