# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 17:21:22 2020
#   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  27  15  .  2021-08-10  2021-08-10  
;
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  -0.314   0.7087  -0.7702   0.5687
 GTC  C2    C  CH2    0  -0.430   2.4924  -2.2835  -0.3505
 GTC  C5    C  CH1    0  -0.385   1.7351   0.3590   0.7559
 GTC  C4    C  CH2    0  -0.420   3.1255  -0.2424   0.9650
 GTC  C10   C  CR5    0   0.332  -2.7176   0.1252  -0.3496
 GTC  C12   C  C      0   0.440   1.7103   1.4026  -0.3842
 GTC  O14   O  OC    -1  -0.611   2.6476   2.2242  -0.4017
 GTC  C3    C  CH2    0  -0.437   3.5208  -1.1714  -0.1769
 GTC  C1    C  CH2    0  -0.451   1.0920  -1.7185  -0.5684
 GTC  C7    C  CR5    0   0.535  -0.6753  -0.2285   0.4399
 GTC  N8    N  N      0  -0.275  -1.2531   0.5373   1.3098
 GTC  N9    N  NR15   0  -0.456  -2.4913   0.7535   0.8063
 GTC  N11   N  NR15   0  -0.643  -1.5457  -0.5190  -0.5671
 GTC  H6    H  HCH1   0   0.260   0.7108  -1.3608   1.4941
 GTC  H2    H  HCH2   0   0.230   2.7603  -2.9303  -1.1889
 GTC  H2A   H  HCH2   0   0.211   2.4913  -2.9158   0.5439
 GTC  H5    H  HCH1   0   0.247   1.4666   0.8983   1.6725
 GTC  H4    H  HCH2   0   0.228   3.8539   0.5608   1.0777
 GTC  H4A   H  HCH2   0   0.209   3.1367  -0.8086   1.9033
 GTC  H3    H  HCH2   0   0.226   4.5087  -1.5996   0.0104
 GTC  H3A   H  HCH2   0   0.212   3.6022  -0.5993  -1.1072
 GTC  H1    H  HCH2   0   0.234   0.3752  -2.5422  -0.6322
 GTC  H1A   H  HCH2   0   0.229   1.0615  -1.1861  -1.5221
 GTC  HN9   H  HNR5   0   0.431  -3.1497   1.3365   1.2977
 GTC  HN11  H  HNR5   0   0.434  -1.3462  -1.0556  -1.3967
 GTC  O13   O  O      0  -0.589   0.7457   1.3700  -1.1757
 GTC  S15   S  S1     0  -0.447  -4.0991   0.1246  -1.2977

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  1.529  0.020  1.529
 GTC  C6   C7    single  1.492  0.020  1.492
 GTC  C6   C5    single  1.537  0.020  1.537
 GTC  C6   H6    single  0.970  0.020  1.090
 GTC  C2   C1    single  1.526  0.020  1.526
 GTC  C2   C3    single  1.525  0.020  1.525
 GTC  C2   H2    single  0.970  0.020  1.090
 GTC  C2   H2A   single  0.970  0.020  1.090
 GTC  C4   C5    single  1.529  0.020  1.529
 GTC  C5   C12   single  1.546  0.020  1.546
 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  1.335  0.020  1.335
 GTC  N11  C10   single  1.355  0.020  1.355
 GTC  C10  S15   double  1.676  0.020  1.676
 GTC  O13  C12   deloc   1.248  0.020  1.248
 GTC  C12  O14   deloc   1.247  0.020  1.247
 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  1.295  0.020  1.295
 GTC  C7   N11   single  1.362  0.020  1.362
 GTC  N8   N9    single  1.354  0.020  1.354
 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   105.66  3.000
 GTC  H6    C6   C1   107.02  3.000
 GTC  C7    C6   C1   113.17  3.000
 GTC  H6    C6   C5   106.93  3.000
 GTC  C7    C6   C5   111.29  3.000
 GTC  C1    C6   C5   112.25  3.000
 GTC  H2A   C2   H2   106.57  3.000
 GTC  H2A   C2   C1   109.24  3.000
 GTC  H2    C2   C1   109.56  3.000
 GTC  H2A   C2   C3   109.19  3.000
 GTC  H2    C2   C3   110.72  3.000
 GTC  C1    C2   C3   111.42  3.000
 GTC  H5    C5   C12  106.29  3.000
 GTC  H5    C5   C4   107.56  3.000
 GTC  C12   C5   C4   112.39  3.000
 GTC  H5    C5   C6   107.43  3.000
 GTC  C12   C5   C6   113.29  3.000
 GTC  C4    C5   C6   109.56  3.000
 GTC  H4A   C4   H4   106.58  3.000
 GTC  H4A   C4   C3   108.90  3.000
 GTC  H4    C4   C3   110.69  3.000
 GTC  H4A   C4   C5   109.24  3.000
 GTC  H4    C4   C5   109.38  3.000
 GTC  C3    C4   C5   111.90  3.000
 GTC  S15   C10  N11  128.48  3.000
 GTC  S15   C10  N9   129.04  3.000
 GTC  N11   C10  N9   102.48  3.000
 GTC  O14   C12  O13  126.12  3.000
 GTC  O14   C12  C5   116.31  3.000
 GTC  O13   C12  C5   117.54  3.000
 GTC  H3A   C3   H3   106.44  3.000
 GTC  H3A   C3   C4   109.71  3.000
 GTC  H3    C3   C4   110.17  3.000
 GTC  H3A   C3   C2   109.54  3.000
 GTC  H3    C3   C2   110.09  3.000
 GTC  C4    C3   C2   110.79  3.000
 GTC  H1A   C1   H1   107.32  3.000
 GTC  H1A   C1   C2   109.31  3.000
 GTC  H1    C1   C2   109.33  3.000
 GTC  H1A   C1   C6   109.87  3.000
 GTC  H1    C1   C6   110.24  3.000
 GTC  C2    C1   C6   110.70  3.000
 GTC  N11   C7   N8   109.73  3.000
 GTC  N11   C7   C6   125.39  3.000
 GTC  N8    C7   C6   124.80  3.000
 GTC  N9    N8   C7   104.63  3.000
 GTC  HN9   N9   N8   120.58  3.000
 GTC  HN9   N9   C10  125.73  3.000
 GTC  N8    N9   C10  113.69  3.000
 GTC  HN11  N11  C7   126.54  3.000
 GTC  HN11  N11  C10  123.81  3.000
 GTC  C7    N11  C10  109.42  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  Var_01    C3    C2   C1   C6   -55.20  30.0  1
 GTC  Var_02    C5    C4   C3   C2   -56.84  30.0  1
 GTC  Var_03    C1    C2   C3   C4    56.02  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  O13   0.020

