# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 23:21:59 2021
#   Inital geometry file: a 93 line input string
#   Ligand name: [5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl]methyl ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)OCc1n[nH]nc1CN[S](=O)(=O)c2ccccc2
#
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
 9O8  9O8  '[5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl]methyl ethanoate'  ligand  35  21  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9O8
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
 9O8  C13   C  CR16  0  -0.237  -39.3449  3.0585  18.6551
 9O8  C15   C  CR16  0  -0.247  -37.2395  4.1116  17.1632
 9O8  C17   C  CR16  0  -0.236  -38.1046  2.4287  18.6479
 9O8  C21   C  CH3   0  -0.837  -35.3296  8.4258  20.5892
 9O8  C03   C  CR5   0   0.204  -38.3457  6.7201  19.6532
 9O8  C04   C  CR5   0   0.138  -37.3771  5.9147  20.2678
 9O8  C06   C  CH2   0  -0.421  -38.2533  7.6302  18.4721
 9O8  C07   C  CH2   0  -0.269  -35.9351  5.7158  19.9552
 9O8  C12   C  CR6   0  -0.220  -38.4795  4.7305  17.1849
 9O8  C14   C  CR16  0  -0.208  -39.5422  4.2116  17.9162
 9O8  C16   C  CR16  0  -0.244  -37.0585  2.9485  17.9005
 9O8  C19   C  C     0   0.544  -34.7879  7.2906  21.4074
 9O8  N01   N  NR15  0  -0.207  -39.1919  5.6853  21.2357
 9O8  N02   N  N     0  -0.245  -39.4872  6.5466  20.3033
 9O8  N05   N  N     0  -0.242  -37.9604  5.2689  21.2698
 9O8  N08   N  NC1   0  -0.725  -39.2048  7.2591  17.4289
 9O8  O10   O  OS    0  -0.661  -39.8829  6.0615  15.3710
 9O8  O11   O  OS    0  -0.651  -37.4531  6.5785  15.6544
 9O8  O18   O  O2    0  -0.433  -35.0883  6.0355  21.0588
 9O8  O20   O  O     0  -0.434  -34.0878  7.4425  22.3742
 9O8  S09   S  S     0   1.387  -38.7320  6.2091  16.2489
 9O8  H131  H  HCR6  0   0.274  -40.1586  2.6490  19.2379
 9O8  H151  H  HCR6  0   0.289  -36.4208  4.5247  16.5902
 9O8  H171  H  HCR6  0   0.274  -37.9558  1.5283  19.2290
 9O8  H211  H  HCH3  0   0.291  -34.9111  9.3604  20.9507
 9O8  H212  H  HCH3  0   0.278  -35.0850  8.3253  19.5319
 9O8  H213  H  HCH3  0   0.281  -36.4156  8.4839  20.6774
 9O8  H061  H  HCH2  0   0.262  -37.2278  7.6720  18.0959
 9O8  H062  H  HCH2  0   0.311  -38.5054  8.6477  18.7698
 9O8  H072  H  HCH2  0   0.295  -35.7387  4.6631  19.7582
 9O8  H071  H  HCH2  0   0.253  -35.6469  6.2635  19.0566
 9O8  H141  H  HCR6  0   0.287  -40.5034  4.7077  17.9289
 9O8  H161  H  HCR6  0   0.277  -36.0950  2.4571  17.8951
 9O8  H1    H  HNR5  0   0.446  -39.8827  5.3596  21.8967
 9O8  H081  H  HNC1  0   0.426  -39.7319  8.0344  17.0426

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
 9O8  O10  S09   double    1.455  0.020  1.455
 9O8  O11  S09   double    1.458  0.020  1.458
 9O8  S09  C12   single    1.768  0.020  1.768
 9O8  S09  N08   single    1.649  0.020  1.649
 9O8  C12  C15   aromatic  1.386  0.020  1.386
 9O8  C12  C14   aromatic  1.390  0.020  1.390
 9O8  C15  C16   aromatic  1.389  0.020  1.389
 9O8  C14  C13   aromatic  1.384  0.020  1.384
 9O8  N08  C06   single    1.460  0.020  1.460
 9O8  C16  C17   aromatic  1.387  0.020  1.387
 9O8  C13  C17   aromatic  1.391  0.020  1.391
 9O8  C06  C03   single    1.494  0.020  1.494
 9O8  C07  C04   single    1.489  0.020  1.489
 9O8  C07  O18   single    1.427  0.020  1.427
 9O8  C03  C04   aromatic  1.402  0.020  1.402
 9O8  C03  N02   aromatic  1.325  0.020  1.325
 9O8  C04  N05   aromatic  1.327  0.020  1.327
 9O8  N02  N01   aromatic  1.303  0.020  1.303
 9O8  O18  C19   single    1.337  0.020  1.337
 9O8  C21  C19   single    1.501  0.020  1.501
 9O8  N05  N01   aromatic  1.300  0.020  1.300
 9O8  C19  O20   double    1.203  0.020  1.203
 9O8  C13  H131  single    0.930  0.020  1.080
 9O8  C15  H151  single    0.930  0.020  1.080
 9O8  C17  H171  single    0.930  0.020  1.080
 9O8  C21  H211  single    0.970  0.020  1.090
 9O8  C21  H212  single    0.970  0.020  1.090
 9O8  C21  H213  single    0.970  0.020  1.090
 9O8  C06  H061  single    0.970  0.020  1.090
 9O8  C06  H062  single    0.970  0.020  1.090
 9O8  C07  H072  single    0.970  0.020  1.090
 9O8  C07  H071  single    0.970  0.020  1.090
 9O8  C14  H141  single    0.930  0.020  1.080
 9O8  C16  H161  single    0.930  0.020  1.080
 9O8  N01  H1    single    0.860  0.020  1.020
 9O8  N08  H081  single    0.890  0.020  1.040

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
 9O8  H131  C13  C14   119.74  3.000
 9O8  H131  C13  C17   120.15  3.000
 9O8  C14   C13  C17   120.11  3.000
 9O8  H151  C15  C16   120.17  3.000
 9O8  H151  C15  C12   121.00  3.000
 9O8  C16   C15  C12   118.83  3.000
 9O8  H171  C17  C16   119.85  3.000
 9O8  H171  C17  C13   119.78  3.000
 9O8  C16   C17  C13   120.37  3.000
 9O8  H213  C21  H212  107.86  3.000
 9O8  H213  C21  H211  108.11  3.000
 9O8  H212  C21  H211  108.41  3.000
 9O8  H213  C21  C19   110.82  3.000
 9O8  H212  C21  C19   112.22  3.000
 9O8  H211  C21  C19   109.29  3.000
 9O8  N02   C03  C06   121.39  3.000
 9O8  N02   C03  C04   107.76  3.000
 9O8  C06   C03  C04   130.84  3.000
 9O8  N05   C04  C07   121.28  3.000
 9O8  N05   C04  C03   107.87  3.000
 9O8  C07   C04  C03   130.85  3.000
 9O8  H062  C06  H061  105.99  3.000
 9O8  H062  C06  N08   106.37  3.000
 9O8  H061  C06  N08   112.04  3.000
 9O8  H062  C06  C03   109.78  3.000
 9O8  H061  C06  C03   110.69  3.000
 9O8  N08   C06  C03   111.70  3.000
 9O8  H071  C07  H072  106.78  3.000
 9O8  H071  C07  O18   111.57  3.000
 9O8  H072  C07  O18   104.44  3.000
 9O8  H071  C07  C04   111.20  3.000
 9O8  H072  C07  C04   109.99  3.000
 9O8  O18   C07  C04   112.48  3.000
 9O8  S09   C12  C14   118.78  3.000
 9O8  C14   C12  C15   121.69  3.000
 9O8  S09   C12  C15   119.53  3.000
 9O8  H141  C14  C12   120.94  3.000
 9O8  H141  C14  C13   120.17  3.000
 9O8  C12   C14  C13   118.88  3.000
 9O8  H161  C16  C17   120.29  3.000
 9O8  H161  C16  C15   119.60  3.000
 9O8  C17   C16  C15   120.11  3.000
 9O8  O20   C19  O18   117.31  3.000
 9O8  O20   C19  C21   123.55  3.000
 9O8  O18   C19  C21   119.14  3.000
 9O8  H1    N01  N05   121.82  3.000
 9O8  H1    N01  N02   121.76  3.000
 9O8  N05   N01  N02   116.42  3.000
 9O8  N01   N02  C03   104.03  3.000
 9O8  N01   N05  C04   103.92  3.000
 9O8  H081  N08  S09   111.31  3.000
 9O8  H081  N08  C06   114.62  3.000
 9O8  S09   N08  C06   119.11  3.000
 9O8  C19   O18  C07   123.04  3.000
 9O8  O11   S09  O10   118.27  3.000
 9O8  O11   S09  N08   112.46  3.000
 9O8  O10   S09  N08   105.64  3.000
 9O8  N08   S09  C12   101.22  3.000
 9O8  O11   S09  C12   107.61  3.000
 9O8  O10   S09  C12   110.34  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
 9O8  CONST_01  C15   C12  C14  C13     0.00   0.0  0
 9O8  CONST_02  C15   C16  C17  C13     0.00   0.0  0
 9O8  CONST_03  C12   C15  C16  C17     0.00   0.0  0
 9O8  CONST_04  C12   C14  C13  C17     0.00   0.0  0
 9O8  CONST_05  N01   N05  C04  C03     0.00   0.0  0
 9O8  CONST_06  N05   N01  N02  C03     0.00   0.0  0
 9O8  CONST_07  N01   N02  C03  C04     0.00   0.0  0
 9O8  CONST_08  N02   N01  N05  C04     0.00   0.0  0
 9O8  CONST_09  C16   C15  C12  C14     0.00   0.0  0
 9O8  CONST_10  C16   C17  C13  C14     0.00   0.0  0
 9O8  CONST_11  N05   C04  C03  N02     0.00   0.0  0
 9O8  CONST_12  S09   C12  C14  C13   180.00   0.0  0
 9O8  CONST_13  N05   C04  C03  C06   180.00   0.0  0
 9O8  CONST_14  N01   N02  C03  C06   180.00   0.0  0
 9O8  CONST_15  N02   C03  C04  C07   180.00   0.0  0
 9O8  CONST_16  N01   N05  C04  C07   180.00   0.0  0
 9O8  CONST_17  S09   C12  C15  C16   180.00   0.0  0
 9O8  CONST_18  H161  C16  C17  C13   180.00   0.0  0
 9O8  CONST_19  H141  C14  C12  C15   180.00   0.0  0
 9O8  CONST_20  H171  C17  C16  C15   180.00   0.0  0
 9O8  CONST_21  H151  C15  C16  C17   180.00   0.0  0
 9O8  CONST_22  H1    N01  N02  C03   180.00   0.0  0
 9O8  CONST_23  H131  C13  C14  C12   180.00   0.0  0
 9O8  Var_01    O10   S09  C12  C15   126.19  30.0  2
 9O8  Var_02    O18   C07  C04  C03   121.99  30.0  1
 9O8  Var_03    N08   C06  C03  C04   122.32  30.0  1
 9O8  Var_04    S09   N08  C06  C03   -91.11  30.0  1
 9O8  Var_05    C12   S09  N08  C06    65.65  30.0  1
 9O8  Var_06    O20   C19  O18  C07   178.38  30.0  3
 9O8  Var_07    H211  C21  C19  O18  -174.47  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
 9O8  plan-1  C03   0.020
 9O8  plan-1  C04   0.020
 9O8  plan-1  C06   0.020
 9O8  plan-1  C07   0.020
 9O8  plan-1  N01   0.020
 9O8  plan-1  N02   0.020
 9O8  plan-1  N05   0.020
 9O8  plan-1  H1    0.020
 9O8  plan-2  C13   0.020
 9O8  plan-2  C15   0.020
 9O8  plan-2  C17   0.020
 9O8  plan-2  C12   0.020
 9O8  plan-2  C14   0.020
 9O8  plan-2  C16   0.020
 9O8  plan-2  S09   0.020
 9O8  plan-2  H131  0.020
 9O8  plan-2  H151  0.020
 9O8  plan-2  H171  0.020
 9O8  plan-2  H141  0.020
 9O8  plan-2  H161  0.020
 9O8  plan-3  C21   0.020
 9O8  plan-3  C19   0.020
 9O8  plan-3  O18   0.020
 9O8  plan-3  O20   0.020

