# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 09:11:51 2022
#   Inital geometry file: a 65 line input string
#   Ligand name: (1R)-1-(4-chlorophenyl)ethyl carbamimidothioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](SC(N)=N)c1ccc(Cl)cc1
#
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
 ZSS  ZSS  "(1R)-1-(4-chlorophenyl)ethyl carbamimidothioate"  ligand  24  13  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZSS
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
 ZSS  N1   N   N     0  -0.641  30.0280   4.9266  58.8791
 ZSS  C7   C   CR16  0  -0.192  26.0110   9.2486  56.8369
 ZSS  C8   C   CR16  0  -0.311  27.0263   8.3589  57.1538
 ZSS  C1   C   CH1   0  -0.457  28.9932   7.6205  58.5247
 ZSS  C5   C   CR16  0  -0.193  26.7208  10.6730  58.6495
 ZSS  C6   C   CR6   0  -0.054  25.8676  10.4018  57.5912
 ZSS  C4   C   CR16  0  -0.298  27.7330   9.7738  58.9492
 ZSS  C3   C   CR6   0   0.170  27.9023   8.6081  58.2055
 ZSS  C2   C   C     0   0.285  29.3860   5.2211  59.9340
 ZSS  N    N   NH2   0  -0.804  29.2148   4.4649  61.0551
 ZSS  C    C   CH3   0  -0.631  30.3699   8.2449  58.6826
 ZSS  S    S   S2    0   0.013  28.4668   6.7422  60.0428
 ZSS  H6   H   H     0   0.335  30.4976   4.0295  58.9687
 ZSS  H9   H   HCR6  0   0.279  25.3419   9.0427  56.0124
 ZSS  H10  H   HCR6  0   0.266  27.1359   7.4567  56.5643
 ZSS  H3   H   HCH1  0   0.301  29.0314   6.8600  57.7441
 ZSS  H8   H   HCR6  0   0.279  26.6031  11.5742  59.2361
 ZSS  H7   H   HCR6  0   0.267  28.3952   9.9963  59.7768
 ZSS  H4   H   HNH2  0   0.397  29.8251   3.6696  61.1651
 ZSS  H5   H   HNH2  0   0.398  28.9900   4.9264  61.9222
 ZSS  H2   H   HCH3  0   0.239  30.6483   8.7675  57.7658
 ZSS  H1   H   HCH3  0   0.234  30.4071   8.9565  59.5065
 ZSS  H    H   HCH3  0   0.247  31.1134   7.4721  58.8685
 ZSS  CL   CL  CL    0  -0.129  24.6038  11.5232  57.2031

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
 ZSS  C   C1   single    1.520  0.020  1.520
 ZSS  S   C1   single    1.831  0.020  1.831
 ZSS  C2  S    single    1.781  0.020  1.781
 ZSS  N   C2   single    1.363  0.020  1.363
 ZSS  N1  C2   double    1.270  0.020  1.270
 ZSS  C1  C3   single    1.506  0.020  1.506
 ZSS  C3  C4   aromatic  1.393  0.020  1.393
 ZSS  C4  C5   aromatic  1.387  0.020  1.387
 ZSS  C5  C6   aromatic  1.386  0.020  1.386
 ZSS  C6  CL   single    1.734  0.020  1.734
 ZSS  C7  C6   aromatic  1.385  0.020  1.385
 ZSS  C8  C7   aromatic  1.387  0.020  1.387
 ZSS  C3  C8   aromatic  1.391  0.020  1.391
 ZSS  N1  H6   single    0.890  0.020  1.040
 ZSS  C7  H9   single    0.930  0.020  1.080
 ZSS  C8  H10  single    0.930  0.020  1.080
 ZSS  C1  H3   single    0.970  0.020  1.090
 ZSS  C5  H8   single    0.930  0.020  1.080
 ZSS  C4  H7   single    0.930  0.020  1.080
 ZSS  N   H4   single    0.890  0.020  1.040
 ZSS  N   H5   single    0.890  0.020  1.040
 ZSS  C   H2   single    0.970  0.020  1.090
 ZSS  C   H1   single    0.970  0.020  1.090
 ZSS  C   H    single    0.970  0.020  1.090

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
 ZSS  H6   N1  C2  111.41  3.000
 ZSS  H9   C7  C6  120.63  3.000
 ZSS  H9   C7  C8  120.33  3.000
 ZSS  C6   C7  C8  119.04  3.000
 ZSS  H10  C8  C3  119.79  3.000
 ZSS  H10  C8  C7  118.95  3.000
 ZSS  C3   C8  C7  121.26  3.000
 ZSS  H3   C1  S   105.60  3.000
 ZSS  H3   C1  C   109.21  3.000
 ZSS  S    C1  C   111.80  3.000
 ZSS  H3   C1  C3  109.33  3.000
 ZSS  S    C1  C3  106.39  3.000
 ZSS  C    C1  C3  114.13  3.000
 ZSS  H8   C5  C4  120.16  3.000
 ZSS  H8   C5  C6  120.67  3.000
 ZSS  C4   C5  C6  119.17  3.000
 ZSS  CL   C6  C5  119.54  3.000
 ZSS  CL   C6  C7  119.47  3.000
 ZSS  C5   C6  C7  120.99  3.000
 ZSS  H7   C4  C3  120.37  3.000
 ZSS  H7   C4  C5  118.57  3.000
 ZSS  C3   C4  C5  121.06  3.000
 ZSS  C4   C3  C1  121.58  3.000
 ZSS  C4   C3  C8  118.49  3.000
 ZSS  C1   C3  C8  119.93  3.000
 ZSS  S    C2  N   111.03  3.000
 ZSS  N    C2  N1  128.19  3.000
 ZSS  S    C2  N1  120.66  3.000
 ZSS  H5   N   H4  113.72  3.000
 ZSS  H5   N   C2  118.80  3.000
 ZSS  H4   N   C2  116.82  3.000
 ZSS  H    C   H1  108.14  3.000
 ZSS  H    C   H2  108.01  3.000
 ZSS  H1   C   H2  108.28  3.000
 ZSS  H    C   C1  110.17  3.000
 ZSS  H1   C   C1  112.20  3.000
 ZSS  H2   C   C1  109.91  3.000
 ZSS  C2   S   C1  102.17  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
 ZSS  CONST_01  C4   C5  C6  C7    0.00   0.0  0
 ZSS  CONST_02  C4   C3  C8  C7    0.00   0.0  0
 ZSS  CONST_03  C5   C6  C7  C8    0.00   0.0  0
 ZSS  CONST_04  C5   C4  C3  C8    0.00   0.0  0
 ZSS  CONST_05  C3   C4  C5  C6    0.00   0.0  0
 ZSS  CONST_06  C3   C8  C7  C6    0.00   0.0  0
 ZSS  CONST_07  C1   C3  C8  C7  180.00   0.0  0
 ZSS  CONST_08  CL   C6  C7  C8  180.00   0.0  0
 ZSS  CONST_09  C5   C4  C3  C1  180.00   0.0  0
 ZSS  CONST_10  CL   C6  C5  C4  180.00   0.0  0
 ZSS  CONST_11  H8   C5  C6  C7  180.00   0.0  0
 ZSS  CONST_12  H7   C4  C3  C8  180.00   0.0  0
 ZSS  CONST_13  H9   C7  C6  C5  180.00   0.0  0
 ZSS  CONST_14  H7   C4  C5  C6  180.00   0.0  0
 ZSS  CONST_15  H10  C8  C7  C6  180.00   0.0  0
 ZSS  CONST_16  H10  C8  C3  C4  180.00   0.0  0
 ZSS  CONST_17  H8   C5  C4  C3  180.00   0.0  0
 ZSS  CONST_18  H9   C7  C8  C3  180.00   0.0  0
 ZSS  CONST_21  H6   N1  C2  N     0.00   0.0  0
 ZSS  CONST_22  H4   N   C2  S   180.00   0.0  0
 ZSS  CONST_24  H6   N1  C2  S   180.00   0.0  0
 ZSS  Var_01    C1   S   C2  N1   -9.03  30.0  3
 ZSS  Var_02    N    C2  S   C1  174.64  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 ZSS  chir_01  C1  C  S  C3  negativ

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
 ZSS  plan-1  C7   0.020
 ZSS  plan-1  C8   0.020
 ZSS  plan-1  C1   0.020
 ZSS  plan-1  C5   0.020
 ZSS  plan-1  C6   0.020
 ZSS  plan-1  C4   0.020
 ZSS  plan-1  C3   0.020
 ZSS  plan-1  H9   0.020
 ZSS  plan-1  H10  0.020
 ZSS  plan-1  H8   0.020
 ZSS  plan-1  H7   0.020
 ZSS  plan-1  CL   0.020
 ZSS  plan-2  N1   0.020
 ZSS  plan-2  C2   0.020
 ZSS  plan-2  N    0.020
 ZSS  plan-2  S    0.020
 ZSS  plan-2  H6   0.020
 ZSS  plan-2  H4   0.020
 ZSS  plan-2  H5   0.020

