# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 04:23:57 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CCCC[C@@H]1C2=NNC(=S)N2
#
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
 GTC  GTC  '(1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid'  ligand  28  15  .  2021-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GTC
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
 GTC  C6    C  CH1   0  -0.356  64.7339   9.1376  44.2648
 GTC  C2    C  CH2   0  -0.438  66.7461   9.9175  42.9688
 GTC  C5    C  CH1   0  -0.375  65.6280   8.3620  45.2506
 GTC  C4    C  CH2   0  -0.446  66.9340   7.9625  44.5386
 GTC  C10   C  CR5   0   0.342  61.7960  10.5588  45.9211
 GTC  C12   C  C     0   0.565  65.9450   9.0969  46.5326
 GTC  O14   O  OH1   0  -0.587  66.4832   8.2842  47.4317
 GTC  C3    C  CH2   0  -0.443  67.6500   9.1661  43.9381
 GTC  C1    C  CH2   0  -0.428  65.4338  10.3403  43.6196
 GTC  C7    C  CR5   0   0.491  63.3966   9.4857  44.8228
 GTC  N8    N  N     0  -0.243  62.3127   8.8169  44.5919
 GTC  N9    N  NR15  0  -0.457  61.3504   9.4777  45.2690
 GTC  N11   N  NR15  0  -0.631  63.1185  10.5551  45.6218
 GTC  H6    H  HCH1  0   0.287  64.5180   8.4216  43.4656
 GTC  H2    H  HCH2  0   0.221  66.5288   9.2742  42.1100
 GTC  H2A   H  HCH2  0   0.241  67.2582  10.7977  42.5755
 GTC  H5    H  HCH1  0   0.306  65.1044   7.4437  45.5351
 GTC  H4    H  HCH2  0   0.257  67.5872   7.4220  45.2246
 GTC  H4A   H  HCH2  0   0.247  66.6766   7.2578  43.7430
 GTC  HO14  H  HOH1  0   0.483  66.7045   8.7774  48.2361
 GTC  H3    H  HCH2  0   0.245  68.5511   8.8290  43.4215
 GTC  H3A   H  HCH2  0   0.223  67.9898   9.8390  44.7323
 GTC  H1    H  HCH2  0   0.251  64.7710  10.7732  42.8670
 GTC  H1A   H  HCH2  0   0.237  65.6207  11.1197  44.3592
 GTC  HN9   H  HNR5  0   0.437  60.3959   9.1544  45.2475
 GTC  HN11  H  HNR5  0   0.439  63.7881  11.2173  45.9835
 GTC  O13   O  O     0  -0.443  65.7607  10.2714  46.7478
 GTC  S15   S  S1    0  -0.425  60.9449  11.6407  46.8682

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
 GTC  C1   C6    single  1.534  0.020  1.534
 GTC  C6   C7    single  1.490  0.020  1.490
 GTC  C6   C5    single  1.540  0.020  1.540
 GTC  C6   H6    single  0.970  0.020  1.090
 GTC  C2   C1    single  1.525  0.020  1.525
 GTC  C2   C3    single  1.523  0.020  1.523
 GTC  C2   H2    single  0.970  0.020  1.090
 GTC  C2   H2A   single  0.970  0.020  1.090
 GTC  C4   C5    single  1.540  0.020  1.540
 GTC  C5   C12   single  1.511  0.020  1.511
 GTC  C5   H5    single  0.970  0.020  1.090
 GTC  C3   C4    single  1.524  0.020  1.524
 GTC  C4   H4    single  0.970  0.020  1.090
 GTC  C4   H4A   single  0.970  0.020  1.090
 GTC  N9   C10   single  1.339  0.020  1.339
 GTC  N11  C10   single  1.356  0.020  1.356
 GTC  C10  S15   double  1.671  0.020  1.671
 GTC  O13  C12   double  1.208  0.020  1.208
 GTC  C12  O14   single  1.326  0.020  1.326
 GTC  O14  HO14  single  0.850  0.020  0.980
 GTC  C3   H3    single  0.970  0.020  1.090
 GTC  C3   H3A   single  0.970  0.020  1.090
 GTC  C1   H1    single  0.970  0.020  1.090
 GTC  C1   H1A   single  0.970  0.020  1.090
 GTC  N8   C7    double  1.294  0.020  1.294
 GTC  C7   N11   single  1.364  0.020  1.364
 GTC  N8   N9    single  1.349  0.020  1.349
 GTC  N9   HN9   single  0.860  0.020  1.020
 GTC  N11  HN11  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
 GTC  H6    C6   C7   104.43  3.000
 GTC  H6    C6   C1   107.20  3.000
 GTC  C7    C6   C1   112.57  3.000
 GTC  H6    C6   C5   104.62  3.000
 GTC  C7    C6   C5   113.50  3.000
 GTC  C1    C6   C5   113.53  3.000
 GTC  H2A   C2   H2   106.52  3.000
 GTC  H2A   C2   C1   109.51  3.000
 GTC  H2    C2   C1   109.08  3.000
 GTC  H2A   C2   C3   110.40  3.000
 GTC  H2    C2   C3   109.09  3.000
 GTC  C1    C2   C3   112.08  3.000
 GTC  H5    C5   C12  106.73  3.000
 GTC  H5    C5   C4   107.95  3.000
 GTC  C12   C5   C4   109.90  3.000
 GTC  H5    C5   C6   108.12  3.000
 GTC  C12   C5   C6   114.82  3.000
 GTC  C4    C5   C6   109.08  3.000
 GTC  H4A   C4   H4   106.22  3.000
 GTC  H4A   C4   C3   109.44  3.000
 GTC  H4    C4   C3   110.97  3.000
 GTC  H4A   C4   C5   107.69  3.000
 GTC  H4    C4   C5   110.22  3.000
 GTC  C3    C4   C5   112.07  3.000
 GTC  S15   C10  N11  128.59  3.000
 GTC  S15   C10  N9   129.00  3.000
 GTC  N11   C10  N9   102.41  3.000
 GTC  O14   C12  O13  122.47  3.000
 GTC  O14   C12  C5   111.24  3.000
 GTC  O13   C12  C5   126.28  3.000
 GTC  HO14  O14  C12  110.10  3.000
 GTC  H3A   C3   H3   106.06  3.000
 GTC  H3A   C3   C4   110.20  3.000
 GTC  H3    C3   C4   109.29  3.000
 GTC  H3A   C3   C2   110.03  3.000
 GTC  H3    C3   C2   109.93  3.000
 GTC  C4    C3   C2   111.19  3.000
 GTC  H1A   C1   H1   106.74  3.000
 GTC  H1A   C1   C2   109.88  3.000
 GTC  H1    C1   C2   109.76  3.000
 GTC  H1A   C1   C6   110.69  3.000
 GTC  H1    C1   C6   108.89  3.000
 GTC  C2    C1   C6   110.78  3.000
 GTC  N11   C7   N8   109.82  3.000
 GTC  N11   C7   C6   125.84  3.000
 GTC  N8    C7   C6   124.33  3.000
 GTC  N9    N8   C7   104.75  3.000
 GTC  HN9   N9   N8   120.50  3.000
 GTC  HN9   N9   C10  125.77  3.000
 GTC  N8    N9   C10  113.73  3.000
 GTC  HN11  N11  C7   126.13  3.000
 GTC  HN11  N11  C10  124.50  3.000
 GTC  C7    N11  C10  109.29  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
 GTC  CONST_01  N9    N8   C7   C6   180.00   0.0  0
 GTC  CONST_02  C10   N11  C7   C6   180.00   0.0  0
 GTC  CONST_03  C7    N8   N9   C10    0.00   0.0  0
 GTC  CONST_04  N8    C7   N11  C10    0.00   0.0  0
 GTC  CONST_05  N9    C10  N11  C7     0.00   0.0  0
 GTC  CONST_06  N11   C10  N9   N8     0.00   0.0  0
 GTC  CONST_07  N11   C7   N8   N9     0.00   0.0  0
 GTC  CONST_08  S15   C10  N11  C7   180.00   0.0  0
 GTC  CONST_09  S15   C10  N9   N8   180.00   0.0  0
 GTC  CONST_10  HN11  N11  C7   C6     0.00   0.0  0
 GTC  CONST_11  HN9   N9   N8   C7   180.00   0.0  0
 GTC  CONST_12  HO14  O14  C12  C5   180.00   0.0  0
 GTC  Var_01    C3    C2   C1   C6   -53.36  30.0  1
 GTC  Var_02    C5    C4   C3   C2   -56.83  30.0  1
 GTC  Var_03    C1    C2   C3   C4    55.48  30.0  1

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
 GTC  chir_01  C6  C1  C7  C5   positiv
 GTC  chir_02  C5  C6  C4  C12  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
 GTC  plan-1  C6    0.020
 GTC  plan-1  C10   0.020
 GTC  plan-1  C7    0.020
 GTC  plan-1  N8    0.020
 GTC  plan-1  N9    0.020
 GTC  plan-1  N11   0.020
 GTC  plan-1  HN9   0.020
 GTC  plan-1  HN11  0.020
 GTC  plan-1  S15   0.020
 GTC  plan-2  C5    0.020
 GTC  plan-2  C12   0.020
 GTC  plan-2  O14   0.020
 GTC  plan-2  HO14  0.020
 GTC  plan-2  O13   0.020

