# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 04:07:11 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 2-(4,5-dichloro-1H-imidazol-1-yl)ethanethioamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=S)Cn1cnc(Cl)c1Cl
#
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
 JOJ  JOJ  2-(4,5-dichloro-1H-imidazol-1-yl)ethanethioamide  ligand  16  11  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JOJ
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
 JOJ  C10   C   CR5   0   0.237   0.5868  -0.2582  -0.4004
 JOJ  N01   N   NH2   0  -0.716  -3.6824  -0.5715  -0.2725
 JOJ  C02   C   C     0   0.186  -2.5754   0.0804   0.0173
 JOJ  S03   S   S1    0  -0.315  -2.1751   0.6137   1.5299
 JOJ  C04   C   CH2   0  -0.391  -1.7009   0.3577  -1.1938
 JOJ  N05   N   NR5   0  -0.402  -0.3403   0.6410  -0.8464
 JOJ  C06   C   CR15  0   0.128   0.2321   1.8592  -0.7466
 JOJ  N07   N   N     0  -0.423   1.4588   1.7923  -0.2992
 JOJ  C08   C   CR5   0   0.073   1.6850   0.4789  -0.0793
 JOJ  CL09  CL  CL    0  -0.109   3.1685  -0.1189   0.5135
 JOJ  CL11  CL  CL    0  -0.063   0.2970  -1.9216  -0.3195
 JOJ  H011  H   HNH2  0   0.422  -4.3673  -0.7635   0.4416
 JOJ  H012  H   HNH2  0   0.427  -3.8875  -0.8955  -1.2057
 JOJ  H041  H   HCH2  0   0.309  -1.7379  -0.4770  -1.8952
 JOJ  H042  H   HCH2  0   0.335  -2.1075   1.2268  -1.7136
 JOJ  H061  H   HCR5  0   0.302  -0.2899   2.7610  -1.0259

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
 JOJ  CL11  C10   single    1.690  0.020  1.690
 JOJ  N01   C02   single    1.317  0.020  1.317
 JOJ  C04   C02   single    1.519  0.020  1.519
 JOJ  C04   N05   single    1.433  0.020  1.433
 JOJ  C02   S03   double    1.653  0.020  1.653
 JOJ  C10   N05   aromatic  1.366  0.020  1.366
 JOJ  C10   C08   aromatic  1.361  0.020  1.361
 JOJ  N05   C06   aromatic  1.350  0.020  1.350
 JOJ  C08   CL09  single    1.706  0.020  1.706
 JOJ  C08   N07   aromatic  1.351  0.020  1.351
 JOJ  C06   N07   aromatic  1.307  0.020  1.307
 JOJ  N01   H011  single    0.860  0.020  1.020
 JOJ  N01   H012  single    0.860  0.020  1.020
 JOJ  C04   H041  single    0.970  0.020  1.090
 JOJ  C04   H042  single    0.970  0.020  1.090
 JOJ  C06   H061  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
 JOJ  CL11  C10  C08   131.30  3.000
 JOJ  C08   C10  N05   105.55  3.000
 JOJ  CL11  C10  N05   123.16  3.000
 JOJ  H012  N01  H011  117.13  3.000
 JOJ  H012  N01  C02   122.23  3.000
 JOJ  H011  N01  C02   120.63  3.000
 JOJ  C04   C02  S03   122.08  3.000
 JOJ  S03   C02  N01   124.38  3.000
 JOJ  C04   C02  N01   113.50  3.000
 JOJ  H042  C04  H041  106.89  3.000
 JOJ  H042  C04  N05   108.17  3.000
 JOJ  H041  C04  N05   109.84  3.000
 JOJ  H042  C04  C02   108.09  3.000
 JOJ  H041  C04  C02   110.69  3.000
 JOJ  N05   C04  C02   112.92  3.000
 JOJ  C06   N05  C04   126.81  3.000
 JOJ  C06   N05  C10   106.39  3.000
 JOJ  C04   N05  C10   126.40  3.000
 JOJ  H061  C06  N07   125.83  3.000
 JOJ  H061  C06  N05   122.01  3.000
 JOJ  N07   C06  N05   112.15  3.000
 JOJ  C08   N07  C06   105.22  3.000
 JOJ  CL09  C08  N07   122.89  3.000
 JOJ  N07   C08  C10   110.68  3.000
 JOJ  CL09  C08  C10   126.44  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
 JOJ  CONST_01  N07   C06  N05  C10     0.00   0.0  0
 JOJ  CONST_02  C06   N07  C08  C10     0.00   0.0  0
 JOJ  CONST_03  N07   C08  C10  N05     0.00   0.0  0
 JOJ  CONST_04  C08   N07  C06  N05     0.00   0.0  0
 JOJ  CONST_05  C08   C10  N05  C06     0.00   0.0  0
 JOJ  CONST_06  C08   C10  N05  C04   180.00   0.0  0
 JOJ  CONST_07  N07   C06  N05  C04   180.00   0.0  0
 JOJ  CONST_08  CL09  C08  C10  N05   180.00   0.0  0
 JOJ  CONST_09  CL11  C10  N05  C06   180.00   0.0  0
 JOJ  CONST_10  CL09  C08  N07  C06   180.00   0.0  0
 JOJ  CONST_11  CL11  C10  C08  N07   180.00   0.0  0
 JOJ  CONST_12  H061  C06  N05  C10   180.00   0.0  0
 JOJ  Var_01    C02   C04  N05  C10    72.66  30.0  2
 JOJ  Var_02    N05   C04  C02  N01  -160.12  30.0  2
 JOJ  Var_03    H011  N01  C02  S03     1.29  30.0  2

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
 JOJ  plan-1  C10   0.020
 JOJ  plan-1  C04   0.020
 JOJ  plan-1  N05   0.020
 JOJ  plan-1  C06   0.020
 JOJ  plan-1  N07   0.020
 JOJ  plan-1  C08   0.020
 JOJ  plan-1  CL09  0.020
 JOJ  plan-1  CL11  0.020
 JOJ  plan-1  H061  0.020
 JOJ  plan-2  N01   0.020
 JOJ  plan-2  C02   0.020
 JOJ  plan-2  S03   0.020
 JOJ  plan-2  C04   0.020

