# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 19:39:04 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: ~{N}-[[1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]-2-hydrosulfonyl-2-methyl-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C(=O)NCc1cn(Cc2ccc(Cl)cc2)nn1)[SH](=O)=O
#
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
 HVZ  HVZ  ~{N}-[[1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]-2-hydrosulfonyl-2-methyl-propanamide  ligand  40  23  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HVZ
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
 HVZ  C5   C   CR16  0  -0.196   5.8464   0.6613  -0.7069
 HVZ  C4   C   CR6   0  -0.048   6.2983  -0.5629  -0.2370
 HVZ  C6   C   CR16  0  -0.289   4.7672   1.2648  -0.0810
 HVZ  C3   C   CR16  0  -0.197   5.6927  -1.1857   0.8424
 HVZ  C2   C   CR16  0  -0.300   4.6150  -0.5657   1.4585
 HVZ  C1   C   CR6   0   0.144   4.1426   0.6602   1.0052
 HVZ  C12  C   CR5   0   0.113  -0.0183   0.1579   0.0598
 HVZ  C13  C   CR15  0  -0.070   0.8995  -0.0119   1.0635
 HVZ  C14  C   CH2   0  -0.321  -1.1931  -0.6852  -0.2874
 HVZ  C16  C   C     0   0.620  -3.5730  -0.3159  -0.6506
 HVZ  C19  C   CT    0  -0.430  -4.8097   0.5373  -0.3607
 HVZ  C20  C   CH3   0  -0.701  -4.6686   1.5928   0.7284
 HVZ  C21  C   CH3   0  -0.637  -5.3248   1.1397  -1.6650
 HVZ  C8   C   CH2   0  -0.432   2.9546   1.3151   1.6558
 HVZ  N10  N   N     0  -0.091   1.3650   1.7971  -0.0880
 HVZ  N11  N   N     0  -0.302   0.3114   1.2809  -0.6159
 HVZ  N15  N   NH1   0  -0.638  -2.4291   0.0457  -0.0723
 HVZ  N9   N   NR5   0  -0.238   1.7295   1.0340   0.9269
 HVZ  O1   O   OS    0  -0.668  -5.4517  -1.3944   1.3637
 HVZ  O18  O   O     0  -0.489  -3.6768  -1.2720  -1.4073
 HVZ  O24  O   OS    0  -0.665  -7.3139   0.0217   0.4367
 HVZ  S22  S   SH1   0   1.081  -6.0400  -0.6639   0.2446
 HVZ  CL7  CL  CL    0  -0.124   7.6485  -1.3244  -1.0112
 HVZ  H1   H   HCR6  0   0.283   6.3305   1.1423  -1.5459
 HVZ  H2   H   HCR6  0   0.270   4.4152   2.2219  -0.4456
 HVZ  H3   H   HCR6  0   0.284   6.0533  -2.1395   1.2022
 HVZ  H4   H   HCR6  0   0.270   4.1450  -1.0519   2.3051
 HVZ  H5   H   HCR5  0   0.315   1.0086  -0.7596   1.8307
 HVZ  H6   H   HCH2  0   0.276  -1.1438  -0.9881  -1.3337
 HVZ  H7   H   HCH2  0   0.271  -1.1757  -1.5966   0.3142
 HVZ  H8   H   HCH3  0   0.279  -3.9686   2.3658   0.4100
 HVZ  H9   H   HCH3  0   0.283  -5.6224   2.0888   0.9015
 HVZ  H10  H   HCH3  0   0.269  -4.3240   1.1829   1.6778
 HVZ  H11  H   HCH3  0   0.273  -4.5659   1.8053  -2.0766
 HVZ  H12  H   HCH3  0   0.259  -5.5407   0.3793  -2.4150
 HVZ  H13  H   HCH3  0   0.266  -6.2247   1.7271  -1.4909
 HVZ  H14  H   HCH2  0   0.304   2.8203   0.9668   2.6782
 HVZ  H15  H   HCH2  0   0.307   3.0684   2.3974   1.6877
 HVZ  H16  H   HNH1  0   0.423  -2.4178   0.7948   0.6001
 HVZ  H17  H   HSH1  0   0.248  -6.1591  -1.5020  -0.8164

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
 HVZ  O24  S22  double    1.459  0.020  1.459
 HVZ  S22  O1   double    1.460  0.020  1.460
 HVZ  S22  C19  single    1.823  0.020  1.823
 HVZ  C21  C19  single    1.526  0.020  1.526
 HVZ  C19  C20  single    1.523  0.020  1.523
 HVZ  C19  C16  single    1.530  0.020  1.530
 HVZ  N15  C16  single    1.332  0.020  1.332
 HVZ  N15  C14  single    1.452  0.020  1.452
 HVZ  C16  O18  double    1.224  0.020  1.224
 HVZ  C14  C12  single    1.487  0.020  1.487
 HVZ  C12  N11  aromatic  1.351  0.020  1.351
 HVZ  C12  C13  aromatic  1.371  0.020  1.371
 HVZ  N11  N10  aromatic  1.287  0.020  1.287
 HVZ  C13  N9   aromatic  1.342  0.020  1.342
 HVZ  N10  N9   aromatic  1.321  0.020  1.321
 HVZ  N9   C8   single    1.453  0.020  1.453
 HVZ  C8   C1   single    1.504  0.020  1.504
 HVZ  C1   C6   aromatic  1.391  0.020  1.391
 HVZ  C1   C2   aromatic  1.390  0.020  1.390
 HVZ  C6   C5   aromatic  1.386  0.020  1.386
 HVZ  C2   C3   aromatic  1.388  0.020  1.388
 HVZ  C5   C4   aromatic  1.387  0.020  1.387
 HVZ  C3   C4   aromatic  1.386  0.020  1.386
 HVZ  C4   CL7  single    1.733  0.020  1.733
 HVZ  C5   H1   single    0.930  0.020  1.080
 HVZ  C6   H2   single    0.930  0.020  1.080
 HVZ  C3   H3   single    0.930  0.020  1.080
 HVZ  C2   H4   single    0.930  0.020  1.080
 HVZ  C13  H5   single    0.930  0.020  1.080
 HVZ  C14  H6   single    0.970  0.020  1.090
 HVZ  C14  H7   single    0.970  0.020  1.090
 HVZ  C20  H8   single    0.970  0.020  1.090
 HVZ  C20  H9   single    0.970  0.020  1.090
 HVZ  C20  H10  single    0.970  0.020  1.090
 HVZ  C21  H11  single    0.970  0.020  1.090
 HVZ  C21  H12  single    0.970  0.020  1.090
 HVZ  C21  H13  single    0.970  0.020  1.090
 HVZ  C8   H14  single    0.970  0.020  1.090
 HVZ  C8   H15  single    0.970  0.020  1.090
 HVZ  N15  H16  single    0.860  0.020  1.020
 HVZ  S22  H17  single    1.200  0.020  1.300

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
 HVZ  H1   C5   C6   120.35  3.000
 HVZ  H1   C5   C4   120.64  3.000
 HVZ  C6   C5   C4   119.01  3.000
 HVZ  CL7  C4   C3   119.41  3.000
 HVZ  CL7  C4   C5   119.36  3.000
 HVZ  C3   C4   C5   121.22  3.000
 HVZ  H2   C6   C1   120.06  3.000
 HVZ  H2   C6   C5   119.07  3.000
 HVZ  C1   C6   C5   120.86  3.000
 HVZ  H3   C3   C2   120.36  3.000
 HVZ  H3   C3   C4   120.66  3.000
 HVZ  C2   C3   C4   118.98  3.000
 HVZ  H4   C2   C1   120.21  3.000
 HVZ  H4   C2   C3   118.90  3.000
 HVZ  C1   C2   C3   120.88  3.000
 HVZ  C8   C1   C2   120.75  3.000
 HVZ  C2   C1   C6   119.04  3.000
 HVZ  C8   C1   C6   120.20  3.000
 HVZ  N11  C12  C14  123.17  3.000
 HVZ  N11  C12  C13  107.80  3.000
 HVZ  C14  C12  C13  129.03  3.000
 HVZ  H5   C13  N9   123.43  3.000
 HVZ  H5   C13  C12  132.50  3.000
 HVZ  N9   C13  C12  104.07  3.000
 HVZ  H7   C14  H6   107.21  3.000
 HVZ  H7   C14  N15  110.61  3.000
 HVZ  H6   C14  N15  108.70  3.000
 HVZ  H7   C14  C12  109.39  3.000
 HVZ  H6   C14  C12  110.23  3.000
 HVZ  N15  C14  C12  110.64  3.000
 HVZ  O18  C16  N15  123.61  3.000
 HVZ  O18  C16  C19  118.97  3.000
 HVZ  N15  C16  C19  117.42  3.000
 HVZ  S22  C19  C21  108.42  3.000
 HVZ  C21  C19  C20  111.65  3.000
 HVZ  S22  C19  C20  106.36  3.000
 HVZ  C20  C19  C16  116.55  3.000
 HVZ  C21  C19  C16  109.33  3.000
 HVZ  S22  C19  C16  103.94  3.000
 HVZ  H10  C20  H9   108.05  3.000
 HVZ  H10  C20  H8   108.54  3.000
 HVZ  H9   C20  H8   106.60  3.000
 HVZ  H10  C20  C19  113.05  3.000
 HVZ  H9   C20  C19  110.38  3.000
 HVZ  H8   C20  C19  109.99  3.000
 HVZ  H13  C21  H12  108.84  3.000
 HVZ  H13  C21  H11  107.84  3.000
 HVZ  H12  C21  H11  107.70  3.000
 HVZ  H13  C21  C19  110.81  3.000
 HVZ  H12  C21  C19  112.31  3.000
 HVZ  H11  C21  C19  109.18  3.000
 HVZ  H15  C8   H14  107.67  3.000
 HVZ  H15  C8   N9   107.16  3.000
 HVZ  H14  C8   N9   107.78  3.000
 HVZ  H15  C8   C1   111.28  3.000
 HVZ  H14  C8   C1   111.37  3.000
 HVZ  N9   C8   C1   111.38  3.000
 HVZ  N9   N10  N11  108.02  3.000
 HVZ  N10  N11  C12  109.15  3.000
 HVZ  H16  N15  C16  120.12  3.000
 HVZ  H16  N15  C14  117.64  3.000
 HVZ  C16  N15  C14  122.01  3.000
 HVZ  N10  N9   C8   120.42  3.000
 HVZ  C8   N9   C13  128.39  3.000
 HVZ  N10  N9   C13  110.96  3.000
 HVZ  H17  S22  O24  108.44  3.000
 HVZ  H17  S22  O1   109.00  3.000
 HVZ  O24  S22  O1   119.07  3.000
 HVZ  H17  S22  C19  101.92  3.000
 HVZ  O1   S22  C19  108.19  3.000
 HVZ  O24  S22  C19  108.86  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
 HVZ  CONST_01  C2   C1   C6   C5      0.00   0.0  0
 HVZ  CONST_02  C2   C3   C4   C5      0.00   0.0  0
 HVZ  CONST_03  C1   C6   C5   C4      0.00   0.0  0
 HVZ  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 HVZ  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 HVZ  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 HVZ  CONST_07  N9   N10  N11  C12     0.00   0.0  0
 HVZ  CONST_08  N10  N9   C13  C12     0.00   0.0  0
 HVZ  CONST_09  N10  N11  C12  C13     0.00   0.0  0
 HVZ  CONST_10  N11  N10  N9   C13     0.00   0.0  0
 HVZ  CONST_11  N9   C13  C12  N11     0.00   0.0  0
 HVZ  CONST_12  C8   C1   C6   C5    180.00   0.0  0
 HVZ  CONST_13  CL7  C4   C5   C6    180.00   0.0  0
 HVZ  CONST_14  C8   C1   C2   C3    180.00   0.0  0
 HVZ  CONST_15  CL7  C4   C3   C2    180.00   0.0  0
 HVZ  CONST_16  C8   N9   C13  C12   180.00   0.0  0
 HVZ  CONST_17  N10  N11  C12  C14   180.00   0.0  0
 HVZ  CONST_18  N9   C13  C12  C14   180.00   0.0  0
 HVZ  CONST_19  N11  N10  N9   C8    180.00   0.0  0
 HVZ  CONST_20  H3   C3   C4   C5    180.00   0.0  0
 HVZ  CONST_21  H2   C6   C5   C4    180.00   0.0  0
 HVZ  CONST_22  H4   C2   C3   C4    180.00   0.0  0
 HVZ  CONST_23  H1   C5   C4   C3    180.00   0.0  0
 HVZ  CONST_24  H5   C13  N9   N10   180.00   0.0  0
 HVZ  CONST_25  C19  C16  N15  C14   180.00   0.0  0
 HVZ  CONST_26  O18  C16  N15  C14     0.00   0.0  0
 HVZ  CONST_27  H16  N15  C16  C19     0.00   0.0  0
 HVZ  Var_01    N9   C8   C1   C6     81.97  30.0  2
 HVZ  Var_02    C13  N9   C8   C1     87.38  30.0  1
 HVZ  Var_03    N15  C14  C12  C13   114.54  30.0  1
 HVZ  Var_04    C16  N15  C14  C12   160.28  30.0  1
 HVZ  Var_05    O24  S22  C19  C16  -174.69  30.0  3
 HVZ  Var_06    N15  C16  C19  C20    -9.11  30.0  3
 HVZ  Var_07    H11  C21  C19  C16   -63.16  30.0  3
 HVZ  Var_08    H8   C20  C19  C16    66.76  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
 HVZ  plan-1  C12  0.020
 HVZ  plan-1  C13  0.020
 HVZ  plan-1  C14  0.020
 HVZ  plan-1  C8   0.020
 HVZ  plan-1  N10  0.020
 HVZ  plan-1  N11  0.020
 HVZ  plan-1  N9   0.020
 HVZ  plan-1  H5   0.020
 HVZ  plan-2  C5   0.020
 HVZ  plan-2  C4   0.020
 HVZ  plan-2  C6   0.020
 HVZ  plan-2  C3   0.020
 HVZ  plan-2  C2   0.020
 HVZ  plan-2  C1   0.020
 HVZ  plan-2  C8   0.020
 HVZ  plan-2  CL7  0.020
 HVZ  plan-2  H1   0.020
 HVZ  plan-2  H2   0.020
 HVZ  plan-2  H3   0.020
 HVZ  plan-2  H4   0.020
 HVZ  plan-3  C14  0.020
 HVZ  plan-3  C16  0.020
 HVZ  plan-3  C19  0.020
 HVZ  plan-3  N15  0.020
 HVZ  plan-3  O18  0.020
 HVZ  plan-3  H16  0.020

