# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 08:58:46 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)N[S](=O)(=O)c1ccc(cc1)c2ccc3[nH]nc(N)c3c2
#
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
 5B3  5B3  4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide  ligand  44  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5B3
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
 5B3  O1    O  OS    0  -0.671  -4.1180  -2.0184  -0.8058
 5B3  C7    C  CR16  0  -0.306   0.0011  -1.3947   0.6747
 5B3  O2    O  OS    0  -0.651  -3.9851   0.2518  -1.8539
 5B3  C6    C  CR16  0  -0.205  -1.3712  -1.3623   0.5180
 5B3  C1    C  CH3   0  -0.630  -5.6223   1.9662   0.3954
 5B3  N1    N  NC1   0  -0.748  -4.2474  -0.0787   0.7009
 5B3  C5    C  CR6   0  -0.203  -1.9211  -0.6215  -0.5209
 5B3  C4    C  CH3   0  -0.668  -3.1406   2.1347   0.7563
 5B3  C3    C  CH3   0  -0.640  -4.6125   1.3303   2.5906
 5B3  C2    C  CT    0   0.074  -4.4039   1.3428   1.0773
 5B3  S1    S  S     0   1.384  -3.6780  -0.6300  -0.7343
 5B3  C10   C  CR16  0  -0.222  -1.1101   0.0700  -1.4058
 5B3  C9    C  CR16  0  -0.305   0.2650   0.0308  -1.2375
 5B3  C8    C  CR6   0   0.104   0.8440  -0.6959  -0.1965
 5B3  C11   C  CR6   0   0.061   2.3063  -0.7207  -0.0113
 5B3  C17   C  CR16  0  -0.363   3.0641   0.4178  -0.2270
 5B3  C16   C  CR56  0  -0.096   4.4435   0.3575  -0.0305
 5B3  C15   C  CR5   0   0.350   5.5271   1.2875  -0.1311
 5B3  N4    N  NH2   0  -0.846   5.4432   2.5964  -0.5475
 5B3  N3    N  N     0  -0.284   6.6609   0.7065   0.1656
 5B3  N2    N  NR15  0  -0.567   6.3731  -0.5836   0.4550
 5B3  C14   C  CR56  0   0.424   5.0574  -0.8437   0.3648
 5B3  C13   C  CR16  0  -0.284   4.3060  -2.0054   0.5821
 5B3  C12   C  CR16  0  -0.311   2.9477  -1.9174   0.3954
 5B3  H7    H  HCR6  0   0.266   0.4201  -1.9516   1.5029
 5B3  H6    H  HCR6  0   0.281  -2.0039  -1.8909   1.2190
 5B3  H1    H  HCH3  0   0.228  -6.5291   1.4086   0.6373
 5B3  H1A   H  HCH3  0   0.226  -5.7631   2.9924   0.7377
 5B3  H1B   H  HCH3  0   0.239  -5.5123   1.9870  -0.6874
 5B3  HN1   H  HNC1  0   0.411  -4.9969  -0.6767   1.0329
 5B3  H4    H  HCH3  0   0.246  -3.2584   3.1496   1.1365
 5B3  H4A   H  HCH3  0   0.243  -2.2620   1.6985   1.2321
 5B3  H4B   H  HCH3  0   0.239  -2.9526   2.2139  -0.3141
 5B3  H3    H  HCH3  0   0.234  -5.4948   0.7482   2.8658
 5B3  H3A   H  HCH3  0   0.240  -3.7489   0.9049   3.1028
 5B3  H3B   H  HCH3  0   0.236  -4.7606   2.3469   2.9561
 5B3  H10   H  HCR6  0   0.280  -1.5347   0.6376  -2.2222
 5B3  H9    H  HCR6  0   0.266   0.8926   0.5594  -1.9434
 5B3  H17   H  HCR6  0   0.259   2.5898   1.3465  -0.5210
 5B3  HN4   H  HNH2  0   0.383   4.6113   3.0746  -0.2365
 5B3  HN4A  H  HNH2  0   0.378   6.2628   3.1428  -0.3282
 5B3  HN2   H  HNR5  0   0.412   7.1140  -1.2093   0.7204
 5B3  H13   H  HCR6  0   0.272   4.7692  -2.9361   0.8804
 5B3  H12   H  HCR6  0   0.261   2.3490  -2.8072   0.5436

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
 5B3  O1   S1    double    1.458  0.020  1.458
 5B3  C7   C6    aromatic  1.382  0.020  1.382
 5B3  C7   C8    aromatic  1.399  0.020  1.399
 5B3  O2   S1    double    1.458  0.020  1.458
 5B3  C6   C5    aromatic  1.389  0.020  1.389
 5B3  C1   C2    single    1.529  0.020  1.529
 5B3  N1   C2    single    1.479  0.020  1.479
 5B3  N1   S1    single    1.639  0.020  1.639
 5B3  C5   S1    single    1.770  0.020  1.770
 5B3  C5   C10   aromatic  1.385  0.020  1.385
 5B3  C4   C2    single    1.525  0.020  1.525
 5B3  C3   C2    single    1.528  0.020  1.528
 5B3  C10  C9    aromatic  1.386  0.020  1.386
 5B3  C9   C8    aromatic  1.395  0.020  1.395
 5B3  C8   C11   single    1.474  0.020  1.474
 5B3  C11  C17   aromatic  1.385  0.020  1.385
 5B3  C11  C12   aromatic  1.417  0.020  1.417
 5B3  C17  C16   aromatic  1.395  0.020  1.395
 5B3  C16  C15   aromatic  1.431  0.020  1.431
 5B3  C16  C14   aromatic  1.406  0.020  1.406
 5B3  C15  N4    single    1.376  0.020  1.376
 5B3  C15  N3    aromatic  1.308  0.020  1.308
 5B3  N3   N2    aromatic  1.353  0.020  1.353
 5B3  N2   C14   aromatic  1.344  0.020  1.344
 5B3  C14  C13   aromatic  1.400  0.020  1.400
 5B3  C13  C12   aromatic  1.374  0.020  1.374
 5B3  C7   H7    single    0.930  0.020  1.080
 5B3  C6   H6    single    0.930  0.020  1.080
 5B3  C1   H1    single    0.970  0.020  1.090
 5B3  C1   H1A   single    0.970  0.020  1.090
 5B3  C1   H1B   single    0.970  0.020  1.090
 5B3  N1   HN1   single    0.890  0.020  1.040
 5B3  C4   H4    single    0.970  0.020  1.090
 5B3  C4   H4A   single    0.970  0.020  1.090
 5B3  C4   H4B   single    0.970  0.020  1.090
 5B3  C3   H3    single    0.970  0.020  1.090
 5B3  C3   H3A   single    0.970  0.020  1.090
 5B3  C3   H3B   single    0.970  0.020  1.090
 5B3  C10  H10   single    0.930  0.020  1.080
 5B3  C9   H9    single    0.930  0.020  1.080
 5B3  C17  H17   single    0.930  0.020  1.080
 5B3  N4   HN4   single    0.890  0.020  1.040
 5B3  N4   HN4A  single    0.890  0.020  1.040
 5B3  N2   HN2   single    0.860  0.020  1.020
 5B3  C13  H13   single    0.930  0.020  1.080
 5B3  C12  H12   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
 5B3  H7    C7   C8   120.01  3.000
 5B3  H7    C7   C6   118.90  3.000
 5B3  C8    C7   C6   121.07  3.000
 5B3  H6    C6   C5   120.89  3.000
 5B3  H6    C6   C7   119.72  3.000
 5B3  C5    C6   C7   119.37  3.000
 5B3  H1B   C1   H1A  107.89  3.000
 5B3  H1B   C1   H1   108.31  3.000
 5B3  H1A   C1   H1   107.68  3.000
 5B3  H1B   C1   C2   111.77  3.000
 5B3  H1A   C1   C2   110.27  3.000
 5B3  H1    C1   C2   110.78  3.000
 5B3  HN1   N1   S1   110.17  3.000
 5B3  HN1   N1   C2   113.89  3.000
 5B3  S1    N1   C2   125.65  3.000
 5B3  C10   C5   S1   120.43  3.000
 5B3  C10   C5   C6   120.81  3.000
 5B3  S1    C5   C6   118.72  3.000
 5B3  H4B   C4   H4A  108.59  3.000
 5B3  H4B   C4   H4   107.07  3.000
 5B3  H4A   C4   H4   107.90  3.000
 5B3  H4B   C4   C2   112.79  3.000
 5B3  H4A   C4   C2   111.59  3.000
 5B3  H4    C4   C2   108.70  3.000
 5B3  H3B   C3   H3A  108.29  3.000
 5B3  H3B   C3   H3   107.62  3.000
 5B3  H3A   C3   H3   108.28  3.000
 5B3  H3B   C3   C2   110.06  3.000
 5B3  H3A   C3   C2   111.11  3.000
 5B3  H3    C3   C2   111.36  3.000
 5B3  C3    C2   C4   109.02  3.000
 5B3  C3    C2   N1   104.99  3.000
 5B3  C4    C2   N1   110.97  3.000
 5B3  C3    C2   C1   109.65  3.000
 5B3  C4    C2   C1   110.76  3.000
 5B3  N1    C2   C1   111.27  3.000
 5B3  C5    S1   N1   103.74  3.000
 5B3  C5    S1   O2   107.38  3.000
 5B3  N1    S1   O2   113.32  3.000
 5B3  C5    S1   O1   108.06  3.000
 5B3  N1    S1   O1   104.97  3.000
 5B3  O2    S1   O1   118.34  3.000
 5B3  H10   C10  C9   119.75  3.000
 5B3  H10   C10  C5   120.97  3.000
 5B3  C9    C10  C5   119.28  3.000
 5B3  H9    C9   C8   120.02  3.000
 5B3  H9    C9   C10  118.83  3.000
 5B3  C8    C9   C10  121.14  3.000
 5B3  C11   C8   C9   120.94  3.000
 5B3  C11   C8   C7   120.72  3.000
 5B3  C9    C8   C7   118.34  3.000
 5B3  C12   C11  C17  119.42  3.000
 5B3  C12   C11  C8   119.94  3.000
 5B3  C17   C11  C8   120.63  3.000
 5B3  H17   C17  C16  120.55  3.000
 5B3  H17   C17  C11  120.50  3.000
 5B3  C16   C17  C11  118.94  3.000
 5B3  C14   C16  C15  104.14  3.000
 5B3  C14   C16  C17  120.56  3.000
 5B3  C15   C16  C17  135.29  3.000
 5B3  N3    C15  N4   122.95  3.000
 5B3  N3    C15  C16  110.59  3.000
 5B3  N4    C15  C16  126.38  3.000
 5B3  HN4A  N4   HN4  110.25  3.000
 5B3  HN4A  N4   C15  113.56  3.000
 5B3  HN4   N4   C15  114.07  3.000
 5B3  N2    N3   C15  106.71  3.000
 5B3  HN2   N2   C14  128.21  3.000
 5B3  HN2   N2   N3   119.54  3.000
 5B3  C14   N2   N3   112.24  3.000
 5B3  C13   C14  N2   132.47  3.000
 5B3  C13   C14  C16  121.21  3.000
 5B3  N2    C14  C16  106.32  3.000
 5B3  H13   C13  C12  121.07  3.000
 5B3  H13   C13  C14  121.79  3.000
 5B3  C12   C13  C14  117.14  3.000
 5B3  H12   C12  C13  118.39  3.000
 5B3  H12   C12  C11  118.88  3.000
 5B3  C13   C12  C11  122.72  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
 5B3  CONST_01  C10   C5   C6   C7     0.00   0.0  0
 5B3  CONST_02  C10   C9   C8   C7     0.00   0.0  0
 5B3  CONST_05  C9    C8   C7   C6     0.00   0.0  0
 5B3  CONST_06  C11   C8   C7   C6   180.00   0.0  0
 5B3  CONST_07  C9    C10  C5   C6     0.00   0.0  0
 5B3  CONST_08  C8    C7   C6   C5     0.00   0.0  0
 5B3  CONST_09  C8    C9   C10  C5     0.00   0.0  0
 5B3  CONST_10  C11   C8   C9   C10  180.00   0.0  0
 5B3  CONST_13  C16   C17  C11  C8   180.00   0.0  0
 5B3  CONST_14  C13   C12  C11  C8   180.00   0.0  0
 5B3  CONST_15  C15   C16  C17  C11  180.00   0.0  0
 5B3  CONST_16  C14   C16  C17  C11    0.00   0.0  0
 5B3  CONST_17  C14   C13  C12  C11    0.00   0.0  0
 5B3  CONST_18  C13   C12  C11  C17    0.00   0.0  0
 5B3  CONST_19  N3    C15  C16  C17  180.00   0.0  0
 5B3  CONST_20  N2    C14  C16  C17  180.00   0.0  0
 5B3  CONST_21  C13   C14  C16  C17    0.00   0.0  0
 5B3  CONST_22  C12   C11  C17  C16    0.00   0.0  0
 5B3  CONST_23  N2    N3   C15  C16    0.00   0.0  0
 5B3  CONST_24  N3    N2   C14  C16    0.00   0.0  0
 5B3  CONST_25  C12   C13  C14  C16    0.00   0.0  0
 5B3  CONST_26  N2    C14  C16  C15    0.00   0.0  0
 5B3  CONST_27  C13   C14  C16  C15  180.00   0.0  0
 5B3  CONST_28  C14   N2   N3   C15    0.00   0.0  0
 5B3  CONST_29  C14   C16  C15  N3     0.00   0.0  0
 5B3  CONST_30  C13   C14  N2   N3   180.00   0.0  0
 5B3  CONST_31  C12   C13  C14  N2   180.00   0.0  0
 5B3  CONST_32  S1    C5   C6   C7   180.00   0.0  0
 5B3  CONST_33  C9    C10  C5   S1   180.00   0.0  0
 5B3  CONST_34  N4    C15  C16  C17    0.00   0.0  0
 5B3  CONST_35  C14   C16  C15  N4   180.00   0.0  0
 5B3  CONST_36  N2    N3   C15  N4   180.00   0.0  0
 5B3  CONST_37  H9    C9   C8   C7   180.00   0.0  0
 5B3  CONST_38  H10   C10  C5   C6   180.00   0.0  0
 5B3  CONST_39  H7    C7   C6   C5   180.00   0.0  0
 5B3  CONST_40  H6    C6   C5   C10  180.00   0.0  0
 5B3  CONST_41  H17   C17  C11  C8     0.00   0.0  0
 5B3  CONST_42  H12   C12  C11  C8     0.00   0.0  0
 5B3  CONST_43  H13   C13  C12  C11  180.00   0.0  0
 5B3  CONST_44  HN2   N2   C14  C16  180.00   0.0  0
 5B3  CONST_46  HN4A  N4   C15  C16  180.00   0.0  0
 5B3  Var_01    C6    C5   S1   O1   -53.11  30.0  3
 5B3  Var_02    C2    N1   S1   C5    85.01  30.0  2
 5B3  Var_03    S1    N1   C2   C1    75.63  30.0  3
 5B3  Var_04    H4    C4   C2   C1    61.41  30.0  3
 5B3  Var_05    H3    C3   C2   C1    60.15  30.0  3
 5B3  Var_06    H1    C1   C2   N1    56.93  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
 5B3  plan-1  C7    0.020
 5B3  plan-1  C6    0.020
 5B3  plan-1  C5    0.020
 5B3  plan-1  S1    0.020
 5B3  plan-1  C10   0.020
 5B3  plan-1  C9    0.020
 5B3  plan-1  C8    0.020
 5B3  plan-1  C11   0.020
 5B3  plan-1  H7    0.020
 5B3  plan-1  H6    0.020
 5B3  plan-1  H10   0.020
 5B3  plan-1  H9    0.020
 5B3  plan-2  C8    0.020
 5B3  plan-2  C11   0.020
 5B3  plan-2  C17   0.020
 5B3  plan-2  C16   0.020
 5B3  plan-2  C15   0.020
 5B3  plan-2  N4    0.020
 5B3  plan-2  N3    0.020
 5B3  plan-2  N2    0.020
 5B3  plan-2  C14   0.020
 5B3  plan-2  C13   0.020
 5B3  plan-2  C12   0.020
 5B3  plan-2  H17   0.020
 5B3  plan-2  HN2   0.020
 5B3  plan-2  H13   0.020
 5B3  plan-2  H12   0.020
 5B3  plan-3  C15   0.020
 5B3  plan-3  N4    0.020
 5B3  plan-3  HN4   0.020
 5B3  plan-3  HN4A  0.020

