# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 09:48:20 2021
#   Inital geometry file: a 114 line input string
#   Ligand name: ~{N}-[[5-[[(phenylmethyl)amino]methyl]-1~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S](=O)(NCc1nn[nH]c1CNCc2ccccc2)c3ccccc3
#
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
 9OB  9OB  ~{N}-[[5-[[(phenylmethyl)amino]methyl]-1~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide  ligand  44  25  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9OB
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
 9OB  C13   C  CR16  0  -0.215  -11.8716  2.7473  -19.0568
 9OB  C15   C  CR16  0  -0.238  -10.0229  2.3256  -17.5747
 9OB  C17   C  CH2   0  -0.390  -13.0052  8.4406  -19.1966
 9OB  C20   C  CR6   0   0.067  -12.7516  7.3981  -16.3417
 9OB  C21   C  CR16  0  -0.332  -12.6788  6.1161  -15.7996
 9OB  C22   C  CR16  0  -0.257  -13.6722  5.6411  -14.9523
 9OB  C24   C  CR16  0  -0.240  -14.8457  7.7201  -15.1794
 9OB  C01   C  CR5   0   0.143  -13.2556  6.0005  -20.1465
 9OB  C02   C  CR5   0   0.303  -12.6181  7.2033  -19.9472
 9OB  C06   C  CH2   0  -0.412  -14.5863  5.5459  -19.6490
 9OB  C11   C  CR6   0  -0.198  -12.7027  2.8695  -17.9513
 9OB  C12   C  CR16  0  -0.252  -12.2153  2.7030  -16.6608
 9OB  C14   C  CR16  0  -0.247  -10.5256  2.4797  -18.8602
 9OB  C16   C  CR16  0  -0.243  -10.8674  2.4334  -16.4777
 9OB  C19   C  CH2   0  -0.336  -11.6393  7.8924  -17.2325
 9OB  C23   C  CR16  0  -0.260  -14.7643  6.4417  -14.6437
 9OB  C25   C  CR16  0  -0.283  -13.8451  8.1968  -16.0167
 9OB  N03   N  NR15  0  -0.460  -11.4775  7.0605  -20.6434
 9OB  N04   N  N     0  -0.082  -11.4008  5.8825  -21.2350
 9OB  N05   N  N     0  -0.312  -12.4745  5.2385  -20.9467
 9OB  N07   N  NC1   0  -0.736  -14.5937  4.8554  -18.3661
 9OB  N18   N  NH1   0  -0.588  -12.0776  8.8927  -18.1813
 9OB  O09   O  OS    0  -0.652  -15.0986  2.8859  -16.9509
 9OB  O10   O  OS    0  -0.656  -14.8463  2.6330  -19.4441
 9OB  S08   S  S     0   1.387  -14.4229  3.2358  -18.1898
 9OB  H131  H  HCR6  0   0.281  -12.2557  2.8734  -20.0585
 9OB  H151  H  HCR6  0   0.271   -8.9716  2.1166  -17.4276
 9OB  H171  H  HCH2  0   0.285  -13.1484  9.2598  -19.9044
 9OB  H172  H  HCH2  0   0.249  -13.9829  8.2587  -18.7454
 9OB  H211  H  HCR6  0   0.255  -11.8368  5.4793  -16.0473
 9OB  H221  H  HCR6  0   0.260  -13.5954  4.6449  -14.5363
 9OB  H241  H  HCR6  0   0.257  -15.6920  8.3526  -14.9439
 9OB  H061  H  HCH2  0   0.285  -15.2529  6.4018  -19.5392
 9OB  H062  H  HCH2  0   0.292  -15.0533  4.8984  -20.3885
 9OB  H121  H  HCR6  0   0.288  -12.8733  2.7715  -15.8059
 9OB  H141  H  HCR6  0   0.271   -9.8703  2.3876  -19.7157
 9OB  H161  H  HCR6  0   0.272  -10.4809  2.3008  -15.4763
 9OB  H191  H  HCH2  0   0.218  -11.1600  7.0203  -17.7014
 9OB  H192  H  HCH2  0   0.268  -10.8692  8.3560  -16.6101
 9OB  H231  H  HCR6  0   0.258  -15.5459  6.0706  -13.9938
 9OB  H251  H  HCR6  0   0.258  -13.9182  9.1968  -16.4255
 9OB  H1    H  HNR5  0   0.432  -10.7265  7.7263  -20.7605
 9OB  H071  H  HNC1  0   0.422  -14.3043  5.3905  -17.5541
 9OB  H181  H  HNH1  0   0.368  -11.2777  9.3432  -18.6029

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
 9OB  N04  N05   aromatic  1.285  0.020  1.285
 9OB  N04  N03   aromatic  1.320  0.020  1.320
 9OB  N05  C01   aromatic  1.353  0.020  1.353
 9OB  N03  C02   aromatic  1.344  0.020  1.344
 9OB  C01  C02   aromatic  1.376  0.020  1.376
 9OB  C01  C06   single    1.492  0.020  1.492
 9OB  C02  C17   single    1.498  0.020  1.498
 9OB  C06  N07   single    1.457  0.020  1.457
 9OB  C17  N18   single    1.448  0.020  1.448
 9OB  O10  S08   double    1.455  0.020  1.455
 9OB  N18  C19   single    1.447  0.020  1.447
 9OB  N07  S08   single    1.638  0.020  1.638
 9OB  S08  C11   single    1.775  0.020  1.775
 9OB  S08  O09   double    1.454  0.020  1.454
 9OB  C13  C11   aromatic  1.388  0.020  1.388
 9OB  C13  C14   aromatic  1.386  0.020  1.386
 9OB  C19  C20   single    1.508  0.020  1.508
 9OB  C11  C12   aromatic  1.389  0.020  1.389
 9OB  C14  C15   aromatic  1.389  0.020  1.389
 9OB  C12  C16   aromatic  1.387  0.020  1.387
 9OB  C15  C16   aromatic  1.389  0.020  1.389
 9OB  C20  C21   aromatic  1.394  0.020  1.394
 9OB  C20  C25   aromatic  1.393  0.020  1.393
 9OB  C21  C22   aromatic  1.389  0.020  1.389
 9OB  C25  C24   aromatic  1.389  0.020  1.389
 9OB  C22  C23   aromatic  1.389  0.020  1.389
 9OB  C24  C23   aromatic  1.388  0.020  1.388
 9OB  C13  H131  single    0.930  0.020  1.080
 9OB  C15  H151  single    0.930  0.020  1.080
 9OB  C17  H171  single    0.970  0.020  1.090
 9OB  C17  H172  single    0.970  0.020  1.090
 9OB  C21  H211  single    0.930  0.020  1.080
 9OB  C22  H221  single    0.930  0.020  1.080
 9OB  C24  H241  single    0.930  0.020  1.080
 9OB  C06  H061  single    0.970  0.020  1.090
 9OB  C06  H062  single    0.970  0.020  1.090
 9OB  C12  H121  single    0.930  0.020  1.080
 9OB  C14  H141  single    0.930  0.020  1.080
 9OB  C16  H161  single    0.930  0.020  1.080
 9OB  C19  H191  single    0.970  0.020  1.090
 9OB  C19  H192  single    0.970  0.020  1.090
 9OB  C23  H231  single    0.930  0.020  1.080
 9OB  C25  H251  single    0.930  0.020  1.080
 9OB  N03  H1    single    0.860  0.020  1.020
 9OB  N07  H071  single    0.890  0.020  1.040
 9OB  N18  H181  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
 9OB  H131  C13  C14   119.95  3.000
 9OB  H131  C13  C11   121.01  3.000
 9OB  C14   C13  C11   119.03  3.000
 9OB  H151  C15  C16   119.90  3.000
 9OB  H151  C15  C14   119.94  3.000
 9OB  C16   C15  C14   120.16  3.000
 9OB  H172  C17  H171  105.98  3.000
 9OB  H172  C17  N18   109.63  3.000
 9OB  H171  C17  N18   107.72  3.000
 9OB  H172  C17  C02   107.51  3.000
 9OB  H171  C17  C02   109.19  3.000
 9OB  N18   C17  C02   116.35  3.000
 9OB  C25   C20  C19   121.94  3.000
 9OB  C25   C20  C21   118.54  3.000
 9OB  C19   C20  C21   119.51  3.000
 9OB  H211  C21  C22   119.58  3.000
 9OB  H211  C21  C20   119.47  3.000
 9OB  C22   C21  C20   120.95  3.000
 9OB  H221  C22  C23   120.06  3.000
 9OB  H221  C22  C21   119.90  3.000
 9OB  C23   C22  C21   120.04  3.000
 9OB  H241  C24  C25   119.59  3.000
 9OB  H241  C24  C23   119.99  3.000
 9OB  C25   C24  C23   120.42  3.000
 9OB  N05   C01  C06   122.72  3.000
 9OB  C06   C01  C02   129.16  3.000
 9OB  N05   C01  C02   108.09  3.000
 9OB  N03   C02  C01   103.02  3.000
 9OB  C01   C02  C17   132.45  3.000
 9OB  N03   C02  C17   124.52  3.000
 9OB  H062  C06  H061  105.86  3.000
 9OB  H062  C06  N07   108.31  3.000
 9OB  H061  C06  N07   106.27  3.000
 9OB  H062  C06  C01   109.73  3.000
 9OB  H061  C06  C01   109.87  3.000
 9OB  N07   C06  C01   116.27  3.000
 9OB  S08   C11  C12   119.31  3.000
 9OB  C12   C11  C13   121.26  3.000
 9OB  S08   C11  C13   119.43  3.000
 9OB  H121  C12  C16   119.97  3.000
 9OB  H121  C12  C11   120.89  3.000
 9OB  C16   C12  C11   119.14  3.000
 9OB  H141  C14  C15   120.22  3.000
 9OB  H141  C14  C13   119.51  3.000
 9OB  C15   C14  C13   120.27  3.000
 9OB  H161  C16  C12   119.57  3.000
 9OB  H161  C16  C15   120.31  3.000
 9OB  C12   C16  C15   120.12  3.000
 9OB  H192  C19  H191  105.78  3.000
 9OB  H192  C19  N18   107.07  3.000
 9OB  H191  C19  N18   113.62  3.000
 9OB  H192  C19  C20   108.80  3.000
 9OB  H191  C19  C20   108.25  3.000
 9OB  N18   C19  C20   112.98  3.000
 9OB  H231  C23  C24   120.34  3.000
 9OB  H231  C23  C22   120.25  3.000
 9OB  C24   C23  C22   119.41  3.000
 9OB  H251  C25  C24   119.73  3.000
 9OB  H251  C25  C20   119.64  3.000
 9OB  C24   C25  C20   120.63  3.000
 9OB  H1    N03  N04   119.52  3.000
 9OB  H1    N03  C02   128.37  3.000
 9OB  N04   N03  C02   112.10  3.000
 9OB  N05   N04  N03   107.35  3.000
 9OB  N04   N05  C01   109.44  3.000
 9OB  H071  N07  S08   113.93  3.000
 9OB  H071  N07  C06   116.95  3.000
 9OB  S08   N07  C06   124.25  3.000
 9OB  H181  N18  C19   110.01  3.000
 9OB  H181  N18  C17   110.72  3.000
 9OB  C19   N18  C17   115.99  3.000
 9OB  O10   S08  O09   119.98  3.000
 9OB  O09   S08  N07   106.33  3.000
 9OB  O10   S08  N07   106.66  3.000
 9OB  O09   S08  C11   106.63  3.000
 9OB  N07   S08  C11   108.64  3.000
 9OB  O10   S08  C11   108.21  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
 9OB  CONST_01  C16   C12  C11  C13    0.00   0.0  0
 9OB  CONST_02  C16   C15  C14  C13    0.00   0.0  0
 9OB  CONST_03  C11   C13  C14  C15    0.00   0.0  0
 9OB  CONST_04  C11   C12  C16  C15    0.00   0.0  0
 9OB  CONST_05  C23   C22  C21  C20    0.00   0.0  0
 9OB  CONST_06  C23   C24  C25  C20    0.00   0.0  0
 9OB  CONST_07  C24   C25  C20  C21    0.00   0.0  0
 9OB  CONST_08  C24   C23  C22  C21    0.00   0.0  0
 9OB  CONST_09  C25   C20  C21  C22    0.00   0.0  0
 9OB  CONST_10  C25   C24  C23  C22    0.00   0.0  0
 9OB  CONST_11  N03   N04  N05  C01    0.00   0.0  0
 9OB  CONST_12  N04   N03  C02  C01    0.00   0.0  0
 9OB  CONST_13  N05   N04  N03  C02    0.00   0.0  0
 9OB  CONST_14  N04   N05  C01  C02    0.00   0.0  0
 9OB  CONST_15  C14   C13  C11  C12    0.00   0.0  0
 9OB  CONST_16  C14   C15  C16  C12    0.00   0.0  0
 9OB  CONST_17  N05   C01  C02  N03    0.00   0.0  0
 9OB  CONST_18  N04   N03  C02  C17  180.00   0.0  0
 9OB  CONST_19  N05   C01  C02  C17  180.00   0.0  0
 9OB  CONST_20  C19   C20  C21  C22  180.00   0.0  0
 9OB  CONST_21  C19   C20  C25  C24  180.00   0.0  0
 9OB  CONST_22  N04   N05  C01  C06  180.00   0.0  0
 9OB  CONST_23  N03   C02  C01  C06  180.00   0.0  0
 9OB  CONST_24  S08   C11  C13  C14  180.00   0.0  0
 9OB  CONST_25  S08   C11  C12  C16  180.00   0.0  0
 9OB  CONST_26  H121  C12  C11  C13  180.00   0.0  0
 9OB  CONST_27  H151  C15  C14  C13  180.00   0.0  0
 9OB  CONST_28  H131  C13  C14  C15  180.00   0.0  0
 9OB  CONST_29  H221  C22  C21  C20  180.00   0.0  0
 9OB  CONST_30  H241  C24  C25  C20  180.00   0.0  0
 9OB  CONST_31  H251  C25  C20  C21  180.00   0.0  0
 9OB  CONST_32  H231  C23  C22  C21  180.00   0.0  0
 9OB  CONST_33  H1    N03  C02  C01  180.00   0.0  0
 9OB  CONST_34  H141  C14  C13  C11  180.00   0.0  0
 9OB  CONST_35  H161  C16  C12  C11  180.00   0.0  0
 9OB  CONST_36  H211  C21  C22  C23  180.00   0.0  0
 9OB  Var_01    O10   S08  C11  C13   31.92  30.0  3
 9OB  Var_02    N18   C19  C20  C21  153.11  30.0  2
 9OB  Var_03    N18   C17  C02  C01  124.23  30.0  2
 9OB  Var_04    N07   C06  C01  C02  -90.79  30.0  2
 9OB  Var_05    C20   C19  N18  C17  -66.37  30.0  3
 9OB  Var_06    S08   N07  C06  C01  -89.62  30.0  3
 9OB  Var_07    C19   N18  C17  C02  -50.24  30.0  3
 9OB  Var_08    C11   S08  N07  C06   92.30  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
 9OB  plan-1  C17   0.020
 9OB  plan-1  C01   0.020
 9OB  plan-1  C02   0.020
 9OB  plan-1  C06   0.020
 9OB  plan-1  N03   0.020
 9OB  plan-1  N04   0.020
 9OB  plan-1  N05   0.020
 9OB  plan-1  H1    0.020
 9OB  plan-2  C13   0.020
 9OB  plan-2  C15   0.020
 9OB  plan-2  C11   0.020
 9OB  plan-2  C12   0.020
 9OB  plan-2  C14   0.020
 9OB  plan-2  C16   0.020
 9OB  plan-2  S08   0.020
 9OB  plan-2  H131  0.020
 9OB  plan-2  H151  0.020
 9OB  plan-2  H121  0.020
 9OB  plan-2  H141  0.020
 9OB  plan-2  H161  0.020
 9OB  plan-3  C20   0.020
 9OB  plan-3  C21   0.020
 9OB  plan-3  C22   0.020
 9OB  plan-3  C24   0.020
 9OB  plan-3  C19   0.020
 9OB  plan-3  C23   0.020
 9OB  plan-3  C25   0.020
 9OB  plan-3  H211  0.020
 9OB  plan-3  H221  0.020
 9OB  plan-3  H241  0.020
 9OB  plan-3  H231  0.020
 9OB  plan-3  H251  0.020

