# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 16:00:05 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 4-tert-butyl-N-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(cc1)C(=O)Nc2nnc3SCCn23
#
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
 1SX  1SX  4-tert-butyl-N-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)benzamide  ligand  39  21  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1SX
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
 1SX  C2   C  CH2   0  -0.586   4.7397  -1.9624   0.8965
 1SX  C12  C  CR5   0   0.710   2.3678   0.5418  -0.4080
 1SX  C15  C  C     0   0.540   0.0294   1.2297  -0.3112
 1SX  C17  C  CR6   0  -0.081  -1.3531   0.6886  -0.2272
 1SX  C18  C  CR16  0  -0.247  -2.3629   1.5318   0.2363
 1SX  C20  C  CR16  0  -0.298  -3.6666   1.0840   0.3183
 1SX  C22  C  CR6   0   0.204  -4.0243  -0.2111  -0.0726
 1SX  C23  C  CR16  0  -0.324  -3.0108  -1.0364  -0.5511
 1SX  C25  C  CR16  0  -0.267  -1.6955  -0.5986  -0.6268
 1SX  C27  C  CT    0  -0.179  -5.4778  -0.6541   0.0278
 1SX  C28  C  CH3   0  -0.667  -5.6803  -2.1042  -0.4104
 1SX  S1   S  S2    0   0.087   5.8358  -0.8544  -0.0790
 1SX  C5   C  CH2   0  -0.279   3.3209  -1.7720   0.3572
 1SX  N8   N  N     0  -0.510   3.2926  -0.3873  -0.0683
 1SX  C9   C  CR55  0   0.262   4.4772   0.1966  -0.3618
 1SX  N10  N  N     0  -0.342   4.3106   1.3937  -0.8190
 1SX  N11  N  N     0  -0.348   2.9562   1.6169  -0.8540
 1SX  N13  N  NH1   0  -0.767   1.0242   0.2872  -0.2712
 1SX  O16  O  O     0  -0.429   0.2579   2.4173  -0.3962
 1SX  C32  C  CH3   0  -0.632  -5.9438  -0.5155   1.4837
 1SX  C36  C  CH3   0  -0.629  -6.3361   0.2487  -0.8692
 1SX  H1   H  HCH2  0   0.314   5.0817  -2.9874   0.7813
 1SX  H2   H  HCH2  0   0.311   4.8046  -1.6777   1.9449
 1SX  H3   H  HCR6  0   0.261  -2.1251   2.5409   0.5457
 1SX  H4   H  HCR6  0   0.255  -4.4214   1.7639   0.6942
 1SX  H5   H  HCR6  0   0.262  -3.2310  -2.0404  -0.8844
 1SX  H6   H  HCR6  0   0.260  -0.9559  -1.2771  -1.0341
 1SX  H7   H  HCH3  0   0.232  -5.4066  -2.2599  -1.4552
 1SX  H8   H  HCH3  0   0.232  -5.1036  -2.8039   0.1973
 1SX  H9   H  HCH3  0   0.240  -6.7328  -2.3733  -0.3065
 1SX  H10  H  HCH2  0   0.293   3.1205  -2.4250  -0.4927
 1SX  H11  H  HCH2  0   0.300   2.5848  -1.9603   1.1364
 1SX  H12  H  HNH1  0   0.437   0.7680  -0.6647  -0.0580
 1SX  H13  H  HCH3  0   0.231  -6.9880  -0.8202   1.5764
 1SX  H14  H  HCH3  0   0.231  -5.3502  -1.1426   2.1509
 1SX  H15  H  HCH3  0   0.230  -5.8706   0.5129   1.8400
 1SX  H16  H  HCH3  0   0.231  -6.0425   0.1590  -1.9165
 1SX  H17  H  HCH3  0   0.230  -7.3877  -0.0337  -0.7908
 1SX  H18  H  HCH3  0   0.230  -6.2545   1.2993  -0.5880

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
 1SX  C28  C27  single    1.528  0.020  1.528
 1SX  C2   C5   single    1.530  0.020  1.530
 1SX  C2   S1   single    1.839  0.020  1.839
 1SX  C27  C36  single    1.535  0.020  1.535
 1SX  C27  C22  single    1.523  0.020  1.523
 1SX  C27  C32  single    1.535  0.020  1.535
 1SX  C23  C22  aromatic  1.392  0.020  1.392
 1SX  C23  C25  aromatic  1.388  0.020  1.388
 1SX  C22  C20  aromatic  1.399  0.020  1.399
 1SX  C5   N8   single    1.449  0.020  1.449
 1SX  C25  C17  aromatic  1.391  0.020  1.391
 1SX  C20  C18  aromatic  1.381  0.020  1.381
 1SX  C17  C18  aromatic  1.395  0.020  1.395
 1SX  C17  C15  single    1.487  0.020  1.487
 1SX  N13  C15  single    1.371  0.020  1.371
 1SX  N13  C12  single    1.374  0.020  1.374
 1SX  N8   C12  aromatic  1.354  0.020  1.354
 1SX  N8   C9   aromatic  1.353  0.020  1.353
 1SX  S1   C9   single    1.741  0.020  1.741
 1SX  C15  O16  double    1.212  0.020  1.212
 1SX  C12  N11  aromatic  1.304  0.020  1.304
 1SX  C9   N10  aromatic  1.292  0.020  1.292
 1SX  N11  N10  aromatic  1.373  0.020  1.373
 1SX  C2   H1   single    0.970  0.020  1.090
 1SX  C2   H2   single    0.970  0.020  1.090
 1SX  C18  H3   single    0.930  0.020  1.080
 1SX  C20  H4   single    0.930  0.020  1.080
 1SX  C23  H5   single    0.930  0.020  1.080
 1SX  C25  H6   single    0.930  0.020  1.080
 1SX  C28  H7   single    0.970  0.020  1.090
 1SX  C28  H8   single    0.970  0.020  1.090
 1SX  C28  H9   single    0.970  0.020  1.090
 1SX  C5   H10  single    0.970  0.020  1.090
 1SX  C5   H11  single    0.970  0.020  1.090
 1SX  N13  H12  single    0.860  0.020  1.020
 1SX  C32  H13  single    0.970  0.020  1.090
 1SX  C32  H14  single    0.970  0.020  1.090
 1SX  C32  H15  single    0.970  0.020  1.090
 1SX  C36  H16  single    0.970  0.020  1.090
 1SX  C36  H17  single    0.970  0.020  1.090
 1SX  C36  H18  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
 1SX  H2   C2   H1   109.28  3.000
 1SX  H2   C2   C5   111.25  3.000
 1SX  H1   C2   C5   111.83  3.000
 1SX  H2   C2   S1   108.54  3.000
 1SX  H1   C2   S1   108.94  3.000
 1SX  C5   C2   S1   106.91  3.000
 1SX  N13  C12  N11  128.89  3.000
 1SX  N11  C12  N8   110.07  3.000
 1SX  N13  C12  N8   121.04  3.000
 1SX  O16  C15  N13  122.59  3.000
 1SX  O16  C15  C17  122.39  3.000
 1SX  N13  C15  C17  115.01  3.000
 1SX  C25  C17  C18  118.48  3.000
 1SX  C18  C17  C15  118.15  3.000
 1SX  C25  C17  C15  123.34  3.000
 1SX  H3   C18  C20  119.54  3.000
 1SX  H3   C18  C17  119.98  3.000
 1SX  C20  C18  C17  120.48  3.000
 1SX  H4   C20  C22  119.99  3.000
 1SX  H4   C20  C18  118.36  3.000
 1SX  C22  C20  C18  121.66  3.000
 1SX  C27  C22  C23  123.04  3.000
 1SX  C23  C22  C20  117.30  3.000
 1SX  C27  C22  C20  119.65  3.000
 1SX  H5   C23  C25  117.99  3.000
 1SX  H5   C23  C22  120.57  3.000
 1SX  C25  C23  C22  121.44  3.000
 1SX  H6   C25  C23  118.03  3.000
 1SX  H6   C25  C17  121.31  3.000
 1SX  C23  C25  C17  120.63  3.000
 1SX  C36  C27  C32  109.35  3.000
 1SX  C32  C27  C28  108.50  3.000
 1SX  C36  C27  C28  108.44  3.000
 1SX  C32  C27  C22  109.03  3.000
 1SX  C36  C27  C22  108.91  3.000
 1SX  C28  C27  C22  112.55  3.000
 1SX  H9   C28  H8   107.38  3.000
 1SX  H9   C28  H7   107.33  3.000
 1SX  H8   C28  H7   108.00  3.000
 1SX  H9   C28  C27  109.54  3.000
 1SX  H8   C28  C27  112.25  3.000
 1SX  H7   C28  C27  112.13  3.000
 1SX  C9   S1   C2    89.13  3.000
 1SX  H11  C5   H10  109.28  3.000
 1SX  H11  C5   N8   111.25  3.000
 1SX  H10  C5   N8   109.87  3.000
 1SX  H11  C5   C2   110.69  3.000
 1SX  H10  C5   C2   111.76  3.000
 1SX  N8   C5   C2   103.92  3.000
 1SX  C9   N8   C5   117.32  3.000
 1SX  C9   N8   C12  104.33  3.000
 1SX  C5   N8   C12  137.96  3.000
 1SX  N10  C9   N8   111.32  3.000
 1SX  N10  C9   S1   135.84  3.000
 1SX  N8   C9   S1   112.80  3.000
 1SX  N11  N10  C9   106.67  3.000
 1SX  N10  N11  C12  107.59  3.000
 1SX  H12  N13  C15  118.08  3.000
 1SX  H12  N13  C12  116.37  3.000
 1SX  C15  N13  C12  125.39  3.000
 1SX  H15  C32  H14  107.79  3.000
 1SX  H15  C32  H13  107.44  3.000
 1SX  H14  C32  H13  107.94  3.000
 1SX  H15  C32  C27  112.00  3.000
 1SX  H14  C32  C27  111.28  3.000
 1SX  H13  C32  C27  110.23  3.000
 1SX  H18  C36  H17  107.62  3.000
 1SX  H18  C36  H16  107.84  3.000
 1SX  H17  C36  H16  107.87  3.000
 1SX  H18  C36  C27  111.96  3.000
 1SX  H17  C36  C27  110.16  3.000
 1SX  H16  C36  C27  111.22  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
 1SX  CONST_01  N10  C9   N8   C12     0.00   0.0  0
 1SX  CONST_02  C9   N10  N11  C12     0.00   0.0  0
 1SX  CONST_03  C22  C23  C25  C17     0.00   0.0  0
 1SX  CONST_04  C22  C20  C18  C17     0.00   0.0  0
 1SX  CONST_05  C23  C22  C20  C18     0.00   0.0  0
 1SX  CONST_06  C23  C25  C17  C18     0.00   0.0  0
 1SX  CONST_07  C25  C23  C22  C20     0.00   0.0  0
 1SX  CONST_08  C25  C17  C18  C20     0.00   0.0  0
 1SX  CONST_09  N10  N11  C12  N8      0.00   0.0  0
 1SX  CONST_10  N11  N10  C9   N8      0.00   0.0  0
 1SX  CONST_11  N11  C12  N8   C9      0.00   0.0  0
 1SX  CONST_12  C23  C25  C17  C15   180.00   0.0  0
 1SX  CONST_13  C20  C18  C17  C15   180.00   0.0  0
 1SX  CONST_14  C27  C22  C20  C18   180.00   0.0  0
 1SX  CONST_15  C27  C22  C23  C25   180.00   0.0  0
 1SX  CONST_16  N13  C12  N8   C5      0.00   0.0  0
 1SX  CONST_17  N13  C12  N8   C9    180.00   0.0  0
 1SX  CONST_18  N13  C12  N11  N10   180.00   0.0  0
 1SX  CONST_19  H5   C23  C25  C17   180.00   0.0  0
 1SX  CONST_20  H4   C20  C18  C17   180.00   0.0  0
 1SX  CONST_21  H6   C25  C17  C18   180.00   0.0  0
 1SX  CONST_22  H3   C18  C20  C22   180.00   0.0  0
 1SX  CONST_23  C17  C15  N13  C12   180.00   0.0  0
 1SX  CONST_24  N8   C12  N13  C15   180.00   0.0  0
 1SX  CONST_26  H12  N13  C12  N8      0.00   0.0  0
 1SX  CONST_27  O16  C15  N13  C12     0.00   0.0  0
 1SX  Var_01    C12  N8   C5   C2   -165.25  30.0  1
 1SX  Var_02    N8   C9   S1   C2    -14.78  30.0  1
 1SX  Var_03    N8   C5   C2   S1    -31.71  30.0  1
 1SX  Var_04    N13  C15  C17  C18   156.32  30.0  2
 1SX  Var_05    C28  C27  C22  C20  -178.70  30.0  2
 1SX  Var_06    H7   C28  C27  C22   -61.70  30.0  3
 1SX  Var_07    H16  C36  C27  C22    62.03  30.0  3
 1SX  Var_08    H13  C32  C27  C22   179.51  30.0  3

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
 1SX  plan-1  C15  0.020
 1SX  plan-1  C17  0.020
 1SX  plan-1  C18  0.020
 1SX  plan-1  C20  0.020
 1SX  plan-1  C22  0.020
 1SX  plan-1  C23  0.020
 1SX  plan-1  C25  0.020
 1SX  plan-1  C27  0.020
 1SX  plan-1  H3   0.020
 1SX  plan-1  H4   0.020
 1SX  plan-1  H5   0.020
 1SX  plan-1  H6   0.020
 1SX  plan-2  C12  0.020
 1SX  plan-2  C15  0.020
 1SX  plan-2  C17  0.020
 1SX  plan-2  N13  0.020
 1SX  plan-2  O16  0.020
 1SX  plan-2  H12  0.020
 1SX  plan-3  C12  0.020
 1SX  plan-3  S1   0.020
 1SX  plan-3  C5   0.020
 1SX  plan-3  N8   0.020
 1SX  plan-3  C9   0.020
 1SX  plan-3  N10  0.020
 1SX  plan-3  N11  0.020
 1SX  plan-3  N13  0.020

