# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 06:40:21 2022
#   Inital geometry file: a 121 line input string
#   Ligand name: ~{N}-[3-[5-cyclopropyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyrazol-1-yl]phenyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S](=O)(Nc1cccc(c1)n2ncc(c3n[nH]nn3)c2C4CC4)c5ccccc5
#
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
 QH5  QH5  ~{N}-[3-[5-cyclopropyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyrazol-1-yl]phenyl]benzenesulfonamide  ligand  46  29  .  2022-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QH5
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
 QH5  C1   C  CR6   0  -0.188  -41.2132  -22.0235   4.7242
 QH5  C10  C  CR5   0   0.488  -39.1398  -17.8066   8.2800
 QH5  C11  C  CH1   0  -0.346  -40.1560  -18.8696   8.3450
 QH5  C12  C  CH2   0  -0.465  -41.5062  -18.5657   8.9211
 QH5  C13  C  CH2   0  -0.477  -41.3612  -18.7983   7.4534
 QH5  C14  C  CR5   0  -0.226  -38.6252  -16.9809   9.2627
 QH5  C15  C  CR5   0   0.277  -38.9051  -16.9835  10.6778
 QH5  C16  C  CR15  0  -0.042  -37.7536  -16.1064   8.5839
 QH5  C17  C  CR16  0  -0.278  -38.9802  -17.0791   4.7678
 QH5  C18  C  CR16  0  -0.254  -39.1380  -17.6125   3.4982
 QH5  C19  C  CR16  0  -0.269  -39.0439  -18.9782   3.2778
 QH5  C2   C  CR16  0  -0.232  -42.3370  -21.2904   4.3706
 QH5  C3   C  CR16  0  -0.239  -43.3944  -21.2101   5.2664
 QH5  C4   C  CR16  0  -0.242  -43.3188  -21.8507   6.4949
 QH5  C5   C  CR16  0  -0.241  -42.1811  -22.5714   6.8410
 QH5  C6   C  CR16  0  -0.233  -41.1210  -22.6654   5.9545
 QH5  C7   C  CR6   0   0.317  -38.8061  -19.8290   4.3531
 QH5  C8   C  CR16  0  -0.320  -38.6493  -19.3059   5.6323
 QH5  C9   C  CR6   0   0.346  -38.7299  -17.9362   5.8302
 QH5  N1   N  NC1   0  -0.821  -38.6380  -21.2186   4.1583
 QH5  N2   N  NR5   0  -0.460  -38.5517  -17.4031   7.1267
 QH5  N3   N  N     0  -0.264  -39.5069  -17.9538  11.3431
 QH5  N4   N  NR15  0  -0.234  -39.5063  -17.4766  12.5598
 QH5  N5   N  N     0  -0.062  -38.9515  -16.3117  12.6837
 QH5  N6   N  N     0  -0.334  -38.5599  -15.9716  11.5010
 QH5  N7   N  N     0  -0.268  -37.7187  -16.3700   7.2996
 QH5  O1   O  OS    0  -0.632  -40.2985  -21.6348   2.3056
 QH5  O2   O  OS    0  -0.642  -39.3480  -23.5305   3.6560
 QH5  S1   S  S     0   1.354  -39.8689  -22.1789   3.5798
 QH5  H8   H  HCH1  0   0.294  -39.7688  -19.8632   8.5492
 QH5  H9   H  HCH2  0   0.253  -41.6980  -17.5543   9.2552
 QH5  H10  H  HCH2  0   0.257  -41.9700  -19.3329   9.5265
 QH5  H11  H  HCH2  0   0.255  -41.4573  -17.9435   6.7957
 QH5  H12  H  HCH2  0   0.267  -41.7211  -19.7261   7.0316
 QH5  H14  H  HCR5  0   0.270  -37.1539  -15.3096   8.9972
 QH5  H15  H  HCR6  0   0.276  -39.0479  -16.0123   4.9310
 QH5  H16  H  HCR6  0   0.270  -39.3249  -16.9517   2.6626
 QH5  H17  H  HCR6  0   0.278  -39.1302  -19.3702   2.2753
 QH5  H1   H  HCR6  0   0.285  -42.3993  -20.7949   3.4118
 QH5  H2   H  HCR6  0   0.274  -44.2775  -20.6452   5.0002
 QH5  H3   H  HCR6  0   0.274  -44.1461  -21.7846   7.1892
 QH5  H4   H  HCR6  0   0.275  -42.1219  -23.0665   7.8008
 QH5  H5   H  HCR6  0   0.286  -40.2420  -23.2374   6.2221
 QH5  H7   H  HCR6  0   0.290  -38.4408  -19.9705   6.4612
 QH5  H6   H  HNC1  0   0.427  -38.1372  -21.6853   4.9087
 QH5  H13  H  HNR5  0   0.454  -39.9006  -17.9760  13.3473

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
 QH5  O1   S1   double    1.451  0.020  1.451
 QH5  C19  C18  aromatic  1.387  0.020  1.387
 QH5  C19  C7   aromatic  1.392  0.020  1.392
 QH5  O2   S1   double    1.450  0.020  1.450
 QH5  C18  C17  aromatic  1.386  0.020  1.386
 QH5  S1   N1   single    1.665  0.020  1.665
 QH5  S1   C1   single    1.772  0.020  1.772
 QH5  N1   C7   single    1.413  0.020  1.413
 QH5  C7   C8   aromatic  1.391  0.020  1.391
 QH5  C17  C9   aromatic  1.388  0.020  1.388
 QH5  C1   C2   aromatic  1.388  0.020  1.388
 QH5  C1   C6   aromatic  1.391  0.020  1.391
 QH5  C2   C3   aromatic  1.388  0.020  1.388
 QH5  C6   C5   aromatic  1.385  0.020  1.385
 QH5  C8   C9   aromatic  1.386  0.020  1.386
 QH5  C9   N2   single    1.413  0.020  1.413
 QH5  C3   C4   aromatic  1.388  0.020  1.388
 QH5  C5   C4   aromatic  1.391  0.020  1.391
 QH5  N2   N7   aromatic  1.338  0.020  1.338
 QH5  N2   C10  aromatic  1.356  0.020  1.356
 QH5  N7   C16  aromatic  1.312  0.020  1.312
 QH5  C13  C11  single    1.501  0.020  1.501
 QH5  C13  C12  single    1.493  0.020  1.493
 QH5  C10  C11  single    1.472  0.020  1.472
 QH5  C10  C14  aromatic  1.383  0.020  1.383
 QH5  C11  C12  single    1.499  0.020  1.499
 QH5  C16  C14  aromatic  1.409  0.020  1.409
 QH5  C14  C15  single    1.442  0.020  1.442
 QH5  C15  N3   aromatic  1.322  0.020  1.322
 QH5  C15  N6   aromatic  1.349  0.020  1.349
 QH5  N3   N4   aromatic  1.307  0.020  1.307
 QH5  N6   N5   aromatic  1.291  0.020  1.291
 QH5  N4   N5   aromatic  1.296  0.020  1.296
 QH5  C11  H8   single    0.970  0.020  1.090
 QH5  C12  H9   single    0.970  0.020  1.090
 QH5  C12  H10  single    0.970  0.020  1.090
 QH5  C13  H11  single    0.970  0.020  1.090
 QH5  C13  H12  single    0.970  0.020  1.090
 QH5  C16  H14  single    0.930  0.020  1.080
 QH5  C17  H15  single    0.930  0.020  1.080
 QH5  C18  H16  single    0.930  0.020  1.080
 QH5  C19  H17  single    0.930  0.020  1.080
 QH5  C2   H1   single    0.930  0.020  1.080
 QH5  C3   H2   single    0.930  0.020  1.080
 QH5  C4   H3   single    0.930  0.020  1.080
 QH5  C5   H4   single    0.930  0.020  1.080
 QH5  C6   H5   single    0.930  0.020  1.080
 QH5  C8   H7   single    0.930  0.020  1.080
 QH5  N1   H6   single    0.890  0.020  1.040
 QH5  N4   H13  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
 QH5  S1   C1   C6   118.71  3.000
 QH5  C6   C1   C2   121.53  3.000
 QH5  S1   C1   C2   119.74  3.000
 QH5  N2   C10  C14  105.38  3.000
 QH5  C14  C10  C11  131.05  3.000
 QH5  N2   C10  C11  123.50  3.000
 QH5  H8   C11  C13  116.21  3.000
 QH5  H8   C11  C12  115.75  3.000
 QH5  C13  C11  C12   59.70  3.000
 QH5  H8   C11  C10  115.02  3.000
 QH5  C12  C11  C10  119.50  3.000
 QH5  C13  C11  C10  119.59  3.000
 QH5  H10  C12  H9   114.45  3.000
 QH5  H10  C12  C13  118.78  3.000
 QH5  H9   C12  C13  117.79  3.000
 QH5  H10  C12  C11  117.23  3.000
 QH5  H9   C12  C11  117.88  3.000
 QH5  C13  C12  C11   60.21  3.000
 QH5  H12  C13  H11  114.27  3.000
 QH5  H12  C13  C12  119.01  3.000
 QH5  H11  C13  C12  117.75  3.000
 QH5  H12  C13  C11  117.28  3.000
 QH5  H11  C13  C11  118.01  3.000
 QH5  C12  C13  C11   60.09  3.000
 QH5  C16  C14  C15  126.43  3.000
 QH5  C15  C14  C10  128.60  3.000
 QH5  C16  C14  C10  104.98  3.000
 QH5  N6   C15  N3   111.10  3.000
 QH5  N6   C15  C14  123.20  3.000
 QH5  N3   C15  C14  125.70  3.000
 QH5  H14  C16  N7   120.56  3.000
 QH5  H14  C16  C14  128.12  3.000
 QH5  N7   C16  C14  111.32  3.000
 QH5  H15  C17  C9   120.33  3.000
 QH5  H15  C17  C18  120.71  3.000
 QH5  C9   C17  C18  118.95  3.000
 QH5  H16  C18  C19  119.38  3.000
 QH5  H16  C18  C17  119.49  3.000
 QH5  C19  C18  C17  121.12  3.000
 QH5  H17  C19  C7   120.60  3.000
 QH5  H17  C19  C18  119.98  3.000
 QH5  C7   C19  C18  119.40  3.000
 QH5  H1   C2   C3   120.13  3.000
 QH5  H1   C2   C1   120.99  3.000
 QH5  C3   C2   C1   118.88  3.000
 QH5  H2   C3   C4   120.23  3.000
 QH5  H2   C3   C2   119.56  3.000
 QH5  C4   C3   C2   120.21  3.000
 QH5  H3   C4   C5   119.84  3.000
 QH5  H3   C4   C3   119.88  3.000
 QH5  C5   C4   C3   120.28  3.000
 QH5  H4   C5   C6   119.67  3.000
 QH5  H4   C5   C4   120.19  3.000
 QH5  C6   C5   C4   120.14  3.000
 QH5  H5   C6   C5   119.95  3.000
 QH5  H5   C6   C1   121.10  3.000
 QH5  C5   C6   C1   118.95  3.000
 QH5  N1   C7   C8   118.89  3.000
 QH5  C8   C7   C19  120.00  3.000
 QH5  N1   C7   C19  121.00  3.000
 QH5  H7   C8   C9   120.56  3.000
 QH5  H7   C8   C7   119.67  3.000
 QH5  C9   C8   C7   119.76  3.000
 QH5  N2   C9   C8   119.76  3.000
 QH5  N2   C9   C17  119.48  3.000
 QH5  C8   C9   C17  120.76  3.000
 QH5  H6   N1   S1   110.87  3.000
 QH5  H6   N1   C7   114.12  3.000
 QH5  S1   N1   C7   121.81  3.000
 QH5  N7   N2   C9   119.23  3.000
 QH5  N7   N2   C10  112.94  3.000
 QH5  C9   N2   C10  127.83  3.000
 QH5  N4   N3   C15  101.56  3.000
 QH5  H13  N4   N5   122.38  3.000
 QH5  H13  N4   N3   122.95  3.000
 QH5  N5   N4   N3   114.67  3.000
 QH5  N6   N5   N4   106.19  3.000
 QH5  N5   N6   C15  106.48  3.000
 QH5  N2   N7   C16  105.37  3.000
 QH5  O2   S1   O1   120.14  3.000
 QH5  O2   S1   N1   104.69  3.000
 QH5  O1   S1   N1   107.93  3.000
 QH5  N1   S1   C1   106.61  3.000
 QH5  O2   S1   C1   108.68  3.000
 QH5  O1   S1   C1   108.04  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
 QH5  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 QH5  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 QH5  CONST_05  C16  N7   N2   C10     0.00   0.0  0
 QH5  CONST_06  N7   C16  C14  C10     0.00   0.0  0
 QH5  CONST_07  N3   C15  C14  C10     0.00   0.0  0
 QH5  CONST_08  N6   C15  C14  C10   180.00   0.0  0
 QH5  CONST_09  C9   N2   C10  C14   180.00   0.0  0
 QH5  CONST_10  N7   N2   C10  C14     0.00   0.0  0
 QH5  CONST_11  N2   N7   C16  C14     0.00   0.0  0
 QH5  CONST_12  N4   N3   C15  C14   180.00   0.0  0
 QH5  CONST_13  N5   N6   C15  C14   180.00   0.0  0
 QH5  CONST_14  N2   C10  C14  C15   180.00   0.0  0
 QH5  CONST_15  N7   C16  C14  C15   180.00   0.0  0
 QH5  CONST_16  N5   N4   N3   C15     0.00   0.0  0
 QH5  CONST_17  N4   N5   N6   C15     0.00   0.0  0
 QH5  CONST_18  C9   N2   N7   C16   180.00   0.0  0
 QH5  CONST_19  N2   C10  C14  C16     0.00   0.0  0
 QH5  CONST_20  N3   C15  C14  C16   180.00   0.0  0
 QH5  CONST_21  N6   C15  C14  C16     0.00   0.0  0
 QH5  CONST_22  C7   C19  C18  C17     0.00   0.0  0
 QH5  CONST_23  C7   C8   C9   C17     0.00   0.0  0
 QH5  CONST_25  C8   C7   C19  C18     0.00   0.0  0
 QH5  CONST_26  C8   C9   C17  C18     0.00   0.0  0
 QH5  CONST_27  N2   C9   C17  C18   180.00   0.0  0
 QH5  CONST_28  C9   C17  C18  C19     0.00   0.0  0
 QH5  CONST_29  C9   C8   C7   C19     0.00   0.0  0
 QH5  CONST_30  C5   C6   C1   C2      0.00   0.0  0
 QH5  CONST_31  C5   C4   C3   C2      0.00   0.0  0
 QH5  CONST_32  C6   C1   C2   C3      0.00   0.0  0
 QH5  CONST_33  C6   C5   C4   C3      0.00   0.0  0
 QH5  CONST_34  N2   C9   C8   C7    180.00   0.0  0
 QH5  CONST_36  N5   N6   C15  N3      0.00   0.0  0
 QH5  CONST_37  N6   N5   N4   N3      0.00   0.0  0
 QH5  CONST_38  N6   C15  N3   N4      0.00   0.0  0
 QH5  CONST_39  C9   N2   C10  C11     0.00   0.0  0
 QH5  CONST_40  N7   N2   C10  C11   180.00   0.0  0
 QH5  CONST_41  C16  C14  C10  C11   180.00   0.0  0
 QH5  CONST_42  C15  C14  C10  C11     0.00   0.0  0
 QH5  CONST_43  N1   C7   C19  C18   180.00   0.0  0
 QH5  CONST_44  S1   C1   C2   C3    180.00   0.0  0
 QH5  CONST_45  S1   C1   C6   C5    180.00   0.0  0
 QH5  CONST_46  N1   C7   C8   C9    180.00   0.0  0
 QH5  CONST_47  H2   C3   C2   C1    180.00   0.0  0
 QH5  CONST_48  H4   C5   C6   C1    180.00   0.0  0
 QH5  CONST_49  H14  C16  C14  C10   180.00   0.0  0
 QH5  CONST_50  H13  N4   N3   C15   180.00   0.0  0
 QH5  CONST_51  H17  C19  C18  C17   180.00   0.0  0
 QH5  CONST_52  H7   C8   C9   C17   180.00   0.0  0
 QH5  CONST_53  H15  C17  C18  C19   180.00   0.0  0
 QH5  CONST_54  H5   C6   C1   C2    180.00   0.0  0
 QH5  CONST_55  H3   C4   C3   C2    180.00   0.0  0
 QH5  CONST_56  H1   C2   C3   C4    180.00   0.0  0
 QH5  CONST_57  H16  C18  C19  C7    180.00   0.0  0
 QH5  Var_01    C12  C13  C11  C10  -108.90  30.0  1
 QH5  Var_02    N2   C10  C11  C12  -122.07  30.0  2
 QH5  Var_03    C7   N1   S1   C1    -59.27  30.0  3
 QH5  Var_04    O1   S1   C1   C2     -8.96  30.0  2

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
 QH5  chir_01  C11  C13  C10  C12  both

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
 QH5  plan-1  C14  0.020
 QH5  plan-1  C15  0.020
 QH5  plan-1  N3   0.020
 QH5  plan-1  N4   0.020
 QH5  plan-1  N5   0.020
 QH5  plan-1  N6   0.020
 QH5  plan-1  H13  0.020
 QH5  plan-2  C10  0.020
 QH5  plan-2  C11  0.020
 QH5  plan-2  C14  0.020
 QH5  plan-2  C15  0.020
 QH5  plan-2  C16  0.020
 QH5  plan-2  C9   0.020
 QH5  plan-2  N2   0.020
 QH5  plan-2  N7   0.020
 QH5  plan-2  H14  0.020
 QH5  plan-3  C1   0.020
 QH5  plan-3  C2   0.020
 QH5  plan-3  C3   0.020
 QH5  plan-3  C4   0.020
 QH5  plan-3  C5   0.020
 QH5  plan-3  C6   0.020
 QH5  plan-3  S1   0.020
 QH5  plan-3  H1   0.020
 QH5  plan-3  H2   0.020
 QH5  plan-3  H3   0.020
 QH5  plan-3  H4   0.020
 QH5  plan-3  H5   0.020
 QH5  plan-4  C17  0.020
 QH5  plan-4  C18  0.020
 QH5  plan-4  C19  0.020
 QH5  plan-4  C7   0.020
 QH5  plan-4  C8   0.020
 QH5  plan-4  C9   0.020
 QH5  plan-4  N1   0.020
 QH5  plan-4  N2   0.020
 QH5  plan-4  H15  0.020
 QH5  plan-4  H16  0.020
 QH5  plan-4  H17  0.020
 QH5  plan-4  H7   0.020
 QH5  plan-5  C7   0.020
 QH5  plan-5  N1   0.020
 QH5  plan-5  S1   0.020
 QH5  plan-5  H6   0.020

