# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:40:56 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(NC(=O)CSc2nnnn2c3ccc(O)cc3)n(n1)c4ccccc4
#
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
 OOM  OOM  N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide  ligand  55  32  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OOM
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
 OOM  C1   C  CH3   0  -0.631   4.6803   4.2644   1.2161
 OOM  C2   C  CT    0  -0.192   4.9822   3.5228  -0.0921
 OOM  C3   C  CH3   0  -0.633   4.4575   4.3469  -1.2739
 OOM  C4   C  CH3   0  -0.637   6.4924   3.3412  -0.2334
 OOM  C5   C  CR5   0   0.352   4.2786   2.1911  -0.0696
 OOM  C6   C  CR15  0  -0.542   2.8819   1.9746  -0.0486
 OOM  C7   C  CR5   0   0.653   2.7487   0.6076  -0.0169
 OOM  C11  C  CH2   0  -0.706  -0.6353  -0.9569   0.0834
 OOM  C18  C  CR6   0   0.268  -5.4550  -0.5364  -0.0408
 OOM  C19  C  CR16  0  -0.238  -6.2747  -0.3407  -1.1445
 OOM  C21  C  CR6   0   0.376  -7.2211   1.5972  -0.0775
 OOM  C23  C  CR16  0  -0.382  -6.3894   1.3964   1.0228
 OOM  C24  C  CR16  0  -0.250  -5.5139   0.3242   1.0446
 OOM  C27  C  CR6   0   0.290   4.3912  -1.2691   0.0119
 OOM  C30  C  CR16  0  -0.249   5.1706  -3.9297   0.0267
 OOM  C31  C  CR16  0  -0.254   5.6791  -3.0590  -0.9297
 OOM  C32  C  CR16  0  -0.266   5.2870  -1.7299  -0.9464
 OOM  N8   N  NH1   0  -0.750   1.6452  -0.2272  -0.0463
 OOM  C9   C  C     0   0.579   0.3681   0.1698   0.1673
 OOM  O10  O  O     0  -0.440   0.0372   1.3103   0.4143
 OOM  S12  S  S2    0   0.123  -2.2716  -0.1945   0.2377
 OOM  C13  C  CR5   0   0.359  -3.2170  -1.6353   0.0727
 OOM  N14  N  N     0  -0.342  -2.8131  -2.8811   0.0071
 OOM  N15  N  N     0  -0.123  -3.9189  -3.6159  -0.1398
 OOM  N16  N  N     0  -0.075  -4.9604  -2.8932  -0.1578
 OOM  N17  N  NR5   0  -0.435  -4.5543  -1.6287  -0.0272
 OOM  C20  C  CR16  0  -0.339  -7.1605   0.7188  -1.1609
 OOM  O22  O  OH1   0  -0.620  -8.0948   2.6115  -0.1489
 OOM  N25  N  NR5   0  -0.456   4.0022   0.0884  -0.0028
 OOM  N26  N  N     0  -0.309   4.9362   1.0537  -0.0508
 OOM  C28  C  CR16  0  -0.304   3.8933  -2.1282   0.9853
 OOM  C29  C  CR16  0  -0.248   4.2773  -3.4624   0.9801
 OOM  H1   H  HCH3  0   0.228   5.1503   5.2497   1.2084
 OOM  H2   H  HCH3  0   0.228   3.6081   4.4080   1.3600
 OOM  H3   H  HCH3  0   0.229   5.0641   3.7163   2.0784
 OOM  H4   H  HCH3  0   0.229   4.9364   5.3276  -1.2927
 OOM  H5   H  HCH3  0   0.229   4.6670   3.8532  -2.2244
 OOM  H6   H  HCH3  0   0.228   3.3802   4.5090  -1.2095
 OOM  H7   H  HCH3  0   0.227   6.9086   2.7590   0.5891
 OOM  H8   H  HCH3  0   0.226   6.7517   2.8368  -1.1654
 OOM  H9   H  HCH3  0   0.226   6.9840   4.3156  -0.2346
 OOM  H10  H  HCR5  0   0.276   2.0998   2.7110  -0.0728
 OOM  H11  H  HCH2  0   0.334  -0.5533  -1.4911  -0.8642
 OOM  H12  H  HCH2  0   0.338  -0.4731  -1.6722   0.8914
 OOM  H13  H  HCR6  0   0.285  -6.2203  -1.0122  -1.9911
 OOM  H14  H  HCR6  0   0.288  -6.4307   2.0670   1.8724
 OOM  H15  H  HCR6  0   0.293  -4.8915   0.1584   1.9146
 OOM  H16  H  HCR6  0   0.266   5.4744  -4.9679   0.0311
 OOM  H17  H  HCR6  0   0.268   6.3774  -3.4182  -1.6740
 OOM  H18  H  HCR6  0   0.274   5.6728  -1.0529  -1.6967
 OOM  H19  H  HNH1  0   0.434   1.8023  -1.1968  -0.2843
 OOM  H20  H  HCR6  0   0.280  -7.8043   0.8755  -2.0167
 OOM  H21  H  HOH1  0   0.480  -8.0630   3.1490   0.6510
 OOM  H22  H  HCR6  0   0.289   3.2282  -1.7594   1.7562
 OOM  H23  H  HCR6  0   0.269   3.8869  -4.1309   1.7356

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
 OOM  O22  C21  single    1.341  0.020  1.341
 OOM  C21  C23  aromatic  1.394  0.020  1.394
 OOM  C21  C20  aromatic  1.396  0.020  1.396
 OOM  C23  C24  aromatic  1.384  0.020  1.384
 OOM  C20  C19  aromatic  1.381  0.020  1.381
 OOM  C24  C18  aromatic  1.386  0.020  1.386
 OOM  C19  C18  aromatic  1.389  0.020  1.389
 OOM  C18  N17  single    1.416  0.020  1.416
 OOM  N16  N17  aromatic  1.335  0.020  1.335
 OOM  N16  N15  aromatic  1.268  0.020  1.268
 OOM  N17  C13  aromatic  1.341  0.020  1.341
 OOM  N15  N14  aromatic  1.336  0.020  1.336
 OOM  C13  N14  aromatic  1.311  0.020  1.311
 OOM  C13  S12  single    1.731  0.020  1.731
 OOM  S12  C11  single    1.812  0.020  1.812
 OOM  C11  C9   single    1.511  0.020  1.511
 OOM  O10  C9   double    1.213  0.020  1.213
 OOM  C9   N8   single    1.354  0.020  1.354
 OOM  N8   C7   single    1.384  0.020  1.384
 OOM  C6   C7   aromatic  1.374  0.020  1.374
 OOM  C6   C5   aromatic  1.413  0.020  1.413
 OOM  C7   N25  aromatic  1.357  0.020  1.357
 OOM  C1   C2   single    1.534  0.020  1.534
 OOM  C5   C2   single    1.506  0.020  1.506
 OOM  C5   N26  aromatic  1.314  0.020  1.314
 OOM  C3   C2   single    1.533  0.020  1.533
 OOM  N25  N26  aromatic  1.344  0.020  1.344
 OOM  N25  C27  single    1.412  0.020  1.412
 OOM  C2   C4   single    1.528  0.020  1.528
 OOM  C28  C27  aromatic  1.390  0.020  1.390
 OOM  C28  C29  aromatic  1.388  0.020  1.388
 OOM  C27  C32  aromatic  1.390  0.020  1.390
 OOM  C29  C30  aromatic  1.387  0.020  1.387
 OOM  C32  C31  aromatic  1.386  0.020  1.386
 OOM  C30  C31  aromatic  1.390  0.020  1.390
 OOM  C1   H1   single    0.970  0.020  1.090
 OOM  C1   H2   single    0.970  0.020  1.090
 OOM  C1   H3   single    0.970  0.020  1.090
 OOM  C3   H4   single    0.970  0.020  1.090
 OOM  C3   H5   single    0.970  0.020  1.090
 OOM  C3   H6   single    0.970  0.020  1.090
 OOM  C4   H7   single    0.970  0.020  1.090
 OOM  C4   H8   single    0.970  0.020  1.090
 OOM  C4   H9   single    0.970  0.020  1.090
 OOM  C6   H10  single    0.930  0.020  1.080
 OOM  C11  H11  single    0.970  0.020  1.090
 OOM  C11  H12  single    0.970  0.020  1.090
 OOM  C19  H13  single    0.930  0.020  1.080
 OOM  C23  H14  single    0.930  0.020  1.080
 OOM  C24  H15  single    0.930  0.020  1.080
 OOM  C30  H16  single    0.930  0.020  1.080
 OOM  C31  H17  single    0.930  0.020  1.080
 OOM  C32  H18  single    0.930  0.020  1.080
 OOM  N8   H19  single    0.860  0.020  1.020
 OOM  C20  H20  single    0.930  0.020  1.080
 OOM  O22  H21  single    0.850  0.020  0.980
 OOM  C28  H22  single    0.930  0.020  1.080
 OOM  C29  H23  single    0.930  0.020  1.080

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
 OOM  H3   C1   H2   107.90  3.000
 OOM  H3   C1   H1   107.91  3.000
 OOM  H2   C1   H1   107.77  3.000
 OOM  H3   C1   C2   111.21  3.000
 OOM  H2   C1   C2   111.68  3.000
 OOM  H1   C1   C2   110.22  3.000
 OOM  C5   C2   C4   110.98  3.000
 OOM  C4   C2   C3   109.33  3.000
 OOM  C5   C2   C3   109.08  3.000
 OOM  C4   C2   C1   109.33  3.000
 OOM  C3   C2   C1   109.28  3.000
 OOM  C5   C2   C1   108.83  3.000
 OOM  H6   C3   H5   107.94  3.000
 OOM  H6   C3   H4   107.49  3.000
 OOM  H5   C3   H4   107.89  3.000
 OOM  H6   C3   C2   111.85  3.000
 OOM  H5   C3   C2   111.25  3.000
 OOM  H4   C3   C2   110.25  3.000
 OOM  H9   C4   H8   107.74  3.000
 OOM  H9   C4   H7   107.80  3.000
 OOM  H8   C4   H7   107.87  3.000
 OOM  H9   C4   C2   109.83  3.000
 OOM  H8   C4   C2   111.65  3.000
 OOM  H7   C4   C2   111.78  3.000
 OOM  N26  C5   C6   111.20  3.000
 OOM  N26  C5   C2   122.12  3.000
 OOM  C6   C5   C2   126.67  3.000
 OOM  H10  C6   C7   127.72  3.000
 OOM  H10  C6   C5   127.87  3.000
 OOM  C7   C6   C5   104.39  3.000
 OOM  N25  C7   N8   120.40  3.000
 OOM  N25  C7   C6   106.95  3.000
 OOM  N8   C7   C6   132.61  3.000
 OOM  H12  C11  H11  108.12  3.000
 OOM  H12  C11  S12  110.30  3.000
 OOM  H11  C11  S12  110.36  3.000
 OOM  H12  C11  C9   110.42  3.000
 OOM  H11  C11  C9   111.31  3.000
 OOM  S12  C11  C9   106.33  3.000
 OOM  N17  C18  C24  119.90  3.000
 OOM  N17  C18  C19  119.46  3.000
 OOM  C24  C18  C19  120.64  3.000
 OOM  H13  C19  C20  119.93  3.000
 OOM  H13  C19  C18  120.32  3.000
 OOM  C20  C19  C18  119.75  3.000
 OOM  O22  C21  C20  117.58  3.000
 OOM  C20  C21  C23  119.74  3.000
 OOM  O22  C21  C23  122.68  3.000
 OOM  H14  C23  C24  119.43  3.000
 OOM  H14  C23  C21  120.48  3.000
 OOM  C24  C23  C21  120.09  3.000
 OOM  H15  C24  C23  119.67  3.000
 OOM  H15  C24  C18  120.64  3.000
 OOM  C23  C24  C18  119.69  3.000
 OOM  C28  C27  N25  120.17  3.000
 OOM  C28  C27  C32  120.56  3.000
 OOM  N25  C27  C32  119.26  3.000
 OOM  H16  C30  C29  120.08  3.000
 OOM  H16  C30  C31  120.08  3.000
 OOM  C29  C30  C31  119.83  3.000
 OOM  H17  C31  C32  119.52  3.000
 OOM  H17  C31  C30  120.11  3.000
 OOM  C32  C31  C30  120.37  3.000
 OOM  H18  C32  C31  120.51  3.000
 OOM  H18  C32  C27  120.03  3.000
 OOM  C31  C32  C27  119.46  3.000
 OOM  H19  N8   C9   117.70  3.000
 OOM  H19  N8   C7   117.37  3.000
 OOM  C9   N8   C7   124.87  3.000
 OOM  O10  C9   N8   124.40  3.000
 OOM  N8   C9   C11  113.51  3.000
 OOM  O10  C9   C11  122.09  3.000
 OOM  C13  S12  C11   97.75  3.000
 OOM  N17  C13  N14  107.95  3.000
 OOM  N14  C13  S12  128.85  3.000
 OOM  N17  C13  S12  123.20  3.000
 OOM  N15  N14  C13  105.85  3.000
 OOM  N16  N15  N14  111.60  3.000
 OOM  N17  N16  N15  106.78  3.000
 OOM  N16  N17  C13  107.82  3.000
 OOM  C13  N17  C18  129.71  3.000
 OOM  N16  N17  C18  122.45  3.000
 OOM  H20  C20  C21  119.78  3.000
 OOM  H20  C20  C19  120.13  3.000
 OOM  C21  C20  C19  120.08  3.000
 OOM  H21  O22  C21  110.86  3.000
 OOM  N26  N25  C27  119.96  3.000
 OOM  C27  N25  C7   128.50  3.000
 OOM  N26  N25  C7   111.51  3.000
 OOM  N25  N26  C5   105.93  3.000
 OOM  H22  C28  C29  119.99  3.000
 OOM  H22  C28  C27  120.52  3.000
 OOM  C29  C28  C27  119.48  3.000
 OOM  H23  C29  C28  119.43  3.000
 OOM  H23  C29  C30  120.28  3.000
 OOM  C28  C29  C30  120.28  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
 OOM  CONST_01  N25  C7   C6   C5      0.00   0.0  0
 OOM  CONST_02  C7   N25  N26  C5      0.00   0.0  0
 OOM  CONST_03  C27  N25  N26  C5    180.00   0.0  0
 OOM  CONST_04  N26  N25  C7   C6      0.00   0.0  0
 OOM  CONST_05  C27  N25  C7   C6    180.00   0.0  0
 OOM  CONST_06  N25  N26  C5   C6      0.00   0.0  0
 OOM  CONST_07  N26  C5   C6   C7      0.00   0.0  0
 OOM  CONST_10  C21  C23  C24  C18     0.00   0.0  0
 OOM  CONST_11  C21  C20  C19  C18     0.00   0.0  0
 OOM  CONST_12  N15  N16  N17  C18   180.00   0.0  0
 OOM  CONST_13  N14  C13  N17  C18   180.00   0.0  0
 OOM  CONST_14  C23  C21  C20  C19     0.00   0.0  0
 OOM  CONST_15  C23  C24  C18  C19     0.00   0.0  0
 OOM  CONST_18  N17  C18  C24  C23   180.00   0.0  0
 OOM  CONST_19  C20  C21  C23  C24     0.00   0.0  0
 OOM  CONST_20  C20  C19  C18  C24     0.00   0.0  0
 OOM  CONST_23  C30  C29  C28  C27     0.00   0.0  0
 OOM  CONST_24  C30  C31  C32  C27     0.00   0.0  0
 OOM  CONST_25  N25  C27  C32  C31   180.00   0.0  0
 OOM  CONST_26  C28  C27  C32  C31     0.00   0.0  0
 OOM  CONST_27  C28  C29  C30  C31     0.00   0.0  0
 OOM  CONST_29  C29  C28  C27  C32     0.00   0.0  0
 OOM  CONST_30  C29  C30  C31  C32     0.00   0.0  0
 OOM  CONST_31  N15  N16  N17  C13     0.00   0.0  0
 OOM  CONST_32  N16  N15  N14  C13     0.00   0.0  0
 OOM  CONST_33  N17  N16  N15  N14     0.00   0.0  0
 OOM  CONST_34  N16  N17  C13  N14     0.00   0.0  0
 OOM  CONST_35  N17  C13  N14  N15     0.00   0.0  0
 OOM  CONST_36  C20  C19  C18  N17   180.00   0.0  0
 OOM  CONST_37  C29  C28  C27  N25   180.00   0.0  0
 OOM  CONST_39  C7   C6   C5   C2    180.00   0.0  0
 OOM  CONST_40  N25  N26  C5   C2    180.00   0.0  0
 OOM  CONST_41  N8   C7   C6   C5    180.00   0.0  0
 OOM  CONST_42  S12  C13  N17  C18     0.00   0.0  0
 OOM  CONST_43  O22  C21  C20  C19   180.00   0.0  0
 OOM  CONST_44  O22  C21  C23  C24   180.00   0.0  0
 OOM  CONST_45  N8   C7   N25  C27     0.00   0.0  0
 OOM  CONST_46  N26  N25  C7   N8    180.00   0.0  0
 OOM  CONST_47  N16  N17  C13  S12   180.00   0.0  0
 OOM  CONST_48  N15  N14  C13  S12   180.00   0.0  0
 OOM  CONST_49  H14  C23  C24  C18   180.00   0.0  0
 OOM  CONST_50  H20  C20  C19  C18   180.00   0.0  0
 OOM  CONST_51  H15  C24  C18  C19   180.00   0.0  0
 OOM  CONST_52  H13  C19  C20  C21   180.00   0.0  0
 OOM  CONST_53  H23  C29  C28  C27   180.00   0.0  0
 OOM  CONST_54  H17  C31  C32  C27   180.00   0.0  0
 OOM  CONST_55  H22  C28  C29  C30   180.00   0.0  0
 OOM  CONST_56  H18  C32  C31  C30   180.00   0.0  0
 OOM  CONST_57  H16  C30  C31  C32   180.00   0.0  0
 OOM  CONST_58  H10  C6   C7   N25   180.00   0.0  0
 OOM  CONST_59  C9   N8   C7   C6      0.00   0.0  0
 OOM  CONST_60  N25  C7   N8   C9    180.00   0.0  0
 OOM  CONST_62  C11  C9   N8   C7    180.00   0.0  0
 OOM  CONST_63  O10  C9   N8   C7      0.00   0.0  0
 OOM  Var_01    C6   C5   C2   C1     64.59  30.0  2
 OOM  Var_02    N17  C13  S12  C11  -172.77  30.0  2
 OOM  Var_03    H1   C1   C2   C5   -177.93  30.0  3
 OOM  Var_04    H4   C3   C2   C5    178.51  30.0  3
 OOM  Var_05    H7   C4   C2   C5    -59.66  30.0  3
 OOM  Var_06    H11  C11  S12  C13    57.71  30.0  3
 OOM  Var_07    S12  C11  C9   N8   -174.71  30.0  2

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
 OOM  plan-1  C2   0.020
 OOM  plan-1  C5   0.020
 OOM  plan-1  C6   0.020
 OOM  plan-1  C7   0.020
 OOM  plan-1  C27  0.020
 OOM  plan-1  N8   0.020
 OOM  plan-1  N25  0.020
 OOM  plan-1  N26  0.020
 OOM  plan-1  H10  0.020
 OOM  plan-2  C18  0.020
 OOM  plan-2  S12  0.020
 OOM  plan-2  C13  0.020
 OOM  plan-2  N14  0.020
 OOM  plan-2  N15  0.020
 OOM  plan-2  N16  0.020
 OOM  plan-2  N17  0.020
 OOM  plan-3  C18  0.020
 OOM  plan-3  C19  0.020
 OOM  plan-3  C21  0.020
 OOM  plan-3  C23  0.020
 OOM  plan-3  C24  0.020
 OOM  plan-3  N17  0.020
 OOM  plan-3  C20  0.020
 OOM  plan-3  O22  0.020
 OOM  plan-3  H13  0.020
 OOM  plan-3  H14  0.020
 OOM  plan-3  H15  0.020
 OOM  plan-3  H20  0.020
 OOM  plan-4  C27  0.020
 OOM  plan-4  C30  0.020
 OOM  plan-4  C31  0.020
 OOM  plan-4  C32  0.020
 OOM  plan-4  N25  0.020
 OOM  plan-4  C28  0.020
 OOM  plan-4  C29  0.020
 OOM  plan-4  H16  0.020
 OOM  plan-4  H17  0.020
 OOM  plan-4  H18  0.020
 OOM  plan-4  H22  0.020
 OOM  plan-4  H23  0.020
 OOM  plan-5  C7   0.020
 OOM  plan-5  C11  0.020
 OOM  plan-5  N8   0.020
 OOM  plan-5  C9   0.020
 OOM  plan-5  O10  0.020
 OOM  plan-5  H19  0.020

