# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 21:42:40 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: 2-sulfanylideneimidazol-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=S)N=C1
#
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
 9UW  9UW  2-sulfanylideneimidazol-4-one  ligand  9  7  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9UW
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
 9UW  O7  O  O     0  -0.366  -2.6696  -0.7073  -0.0358
 9UW  C7  C  CR5   0   0.515  -1.5692  -0.2297  -0.0034
 9UW  C1  C  CR15  0  -0.122  -1.1542   1.2155   0.0180
 9UW  N2  N  N     0  -0.347   0.1105   1.3420   0.0532
 9UW  C8  C  CR5   0   0.328   0.6597   0.0344   0.0577
 9UW  N1  N  NR15  0  -0.659  -0.3545  -0.8717   0.0235
 9UW  S8  S  S1    0  -0.116   2.2469  -0.2718   0.0970
 9UW  H1  H  HCR5  0   0.325  -1.8446   2.0488   0.0053
 9UW  H2  H  HNR5  0   0.445  -0.2251  -1.8737   0.0207

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
 9UW  S8  C8  double  1.617  0.020  1.617
 9UW  N1  C8  single  1.360  0.020  1.360
 9UW  N1  C7  single  1.374  0.020  1.374
 9UW  C8  N2  single  1.418  0.020  1.418
 9UW  C7  O7  double  1.200  0.020  1.200
 9UW  C7  C1  single  1.504  0.020  1.504
 9UW  N2  C1  double  1.271  0.020  1.271
 9UW  C1  H1  single  0.930  0.020  1.080
 9UW  N1  H2  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
 9UW  N1  C7  C1  101.81  3.000
 9UW  C1  C7  O7  129.49  3.000
 9UW  N1  C7  O7  128.69  3.000
 9UW  H1  C1  N2  123.94  3.000
 9UW  H1  C1  C7  124.32  3.000
 9UW  N2  C1  C7  111.75  3.000
 9UW  C8  N2  C1  107.07  3.000
 9UW  S8  C8  N1  127.32  3.000
 9UW  N1  C8  N2  108.98  3.000
 9UW  S8  C8  N2  123.70  3.000
 9UW  H2  N1  C8  124.41  3.000
 9UW  H2  N1  C7  125.20  3.000
 9UW  C8  N1  C7  110.38  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
 9UW  CONST_01  N2  C8  N1  C7    0.00  0.0  0
 9UW  CONST_02  C8  N2  C1  C7    0.00  0.0  0
 9UW  CONST_03  C8  N1  C7  C1    0.00  0.0  0
 9UW  CONST_04  N1  C8  N2  C1    0.00  0.0  0
 9UW  CONST_05  N1  C7  C1  N2    0.00  0.0  0
 9UW  CONST_06  C8  N1  C7  O7  180.00  0.0  0
 9UW  CONST_07  S8  C8  N1  C7  180.00  0.0  0
 9UW  CONST_08  S8  C8  N2  C1  180.00  0.0  0
 9UW  CONST_09  H2  N1  C7  C1  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
 9UW  plan-1  O7  0.020
 9UW  plan-1  C7  0.020
 9UW  plan-1  C1  0.020
 9UW  plan-1  N2  0.020
 9UW  plan-1  C8  0.020
 9UW  plan-1  N1  0.020
 9UW  plan-1  S8  0.020
 9UW  plan-1  H1  0.020
 9UW  plan-1  H2  0.020

