# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 11:55:17 2022
#   Inital geometry file: a 98 line input string
#   Ligand name: 1-(4-sulfamoylphenyl)-1,6-dihydropyrazolo[3,4-e]indazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1nn(c2ccc(cc2)[S](N)(=O)=O)c3c4cn[nH]c4ccc13
#
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
 SBC  SBC  1-(4-sulfamoylphenyl)-1,6-dihydropyrazolo[3,4-e]indazole-3-carboxamide  ligand  37  25  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SBC
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
 SBC  C1    C  CR16  0  -0.228  -2.4165  -0.4788  -0.8815
 SBC  C2    C  CR16  0  -0.296  -1.0318  -0.4172  -0.8851
 SBC  C3    C  CR6   0   0.346  -0.3828   0.4773  -0.0464
 SBC  C4    C  CR16  0  -0.266  -1.1039   1.3385   0.7748
 SBC  C5    C  CR16  0  -0.216  -2.4846   1.2937   0.7625
 SBC  C6    C  CR6   0  -0.207  -3.1303   0.3787  -0.0601
 SBC  N7    N  NR5   0  -0.513   1.0230   0.5408  -0.0394
 SBC  C8    C  CR56  0   0.408   1.9279  -0.4774  -0.0086
 SBC  C9    C  CR56  0  -0.119   3.1927   0.1193  -0.0561
 SBC  C10   C  CR5   0   0.111   2.9131   1.5116  -0.0971
 SBC  N11   N  N     0  -0.266   1.6215   1.7319  -0.0820
 SBC  C12   C  CR56  0  -0.097   1.8004  -1.8766   0.1127
 SBC  C13   C  CR16  0  -0.339   4.3776  -0.6603  -0.0293
 SBC  C14   C  CR16  0  -0.288   4.2901  -2.0189   0.0620
 SBC  C15   C  CR56  0   0.415   3.0030  -2.6009   0.1397
 SBC  C16   C  CR15  0  -0.136   0.7926  -2.8623   0.2526
 SBC  N17   N  NR15  0  -0.539   2.6442  -3.8930   0.2772
 SBC  N18   N  N     0  -0.221   1.3261  -4.0570   0.3475
 SBC  C19   C  C     0   0.475   3.8837   2.6320  -0.1520
 SBC  N20   N  NH2   0  -0.808   3.3449   3.8559  -0.1593
 SBC  O21   O  O     0  -0.473   5.0861   2.4084  -0.1840
 SBC  S22   S  S     0   1.366  -4.9006   0.3214  -0.0526
 SBC  O23   O  OS    0  -0.663  -5.3855   0.6474   1.2799
 SBC  O24   O  OS    0  -0.647  -5.3040  -0.9432  -0.6506
 SBC  N25   N  NC2   0  -0.887  -5.2588   1.6264  -0.9951
 SBC  H1    H  HCR6  0   0.294  -2.9193  -1.1823  -1.5304
 SBC  H2    H  HCR6  0   0.306  -0.4703  -1.0523  -1.5574
 SBC  H4    H  HCR6  0   0.291  -0.5898   2.0347   1.4229
 SBC  H5    H  HCR6  0   0.294  -3.0450   1.9620   1.4020
 SBC  H13   H  HCR6  0   0.265   5.3419  -0.1770  -0.0770
 SBC  H14   H  HCR6  0   0.280   5.1762  -2.6384   0.0892
 SBC  H16   H  HCR5  0   0.273  -0.2779  -2.7422   0.2967
 SBC  H17   H  HNR5  0   0.423   3.2513  -4.6957   0.3294
 SBC  H201  H  HNH2  0   0.409   3.9344   4.6711  -0.1983
 SBC  H202  H  HNH2  0   0.413   2.3484   3.9921  -0.1331
 SBC  H251  H  HNC2  0   0.418  -5.0856   1.4638  -1.9818
 SBC  H252  H  HNC2  0   0.422  -6.2129   1.9438  -0.8502

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
 SBC  C1   C2    aromatic  1.386  0.020  1.386
 SBC  C1   C6    aromatic  1.385  0.020  1.385
 SBC  C1   H1    single    0.930  0.020  1.080
 SBC  C2   C3    aromatic  1.387  0.020  1.387
 SBC  C2   H2    single    0.930  0.020  1.080
 SBC  C3   C4    aromatic  1.391  0.020  1.391
 SBC  C3   N7    single    1.407  0.020  1.407
 SBC  C4   C5    aromatic  1.381  0.020  1.381
 SBC  C4   H4    single    0.930  0.020  1.080
 SBC  C5   C6    aromatic  1.390  0.020  1.390
 SBC  C5   H5    single    0.930  0.020  1.080
 SBC  C6   S22   single    1.771  0.020  1.771
 SBC  N7   C8    aromatic  1.363  0.020  1.363
 SBC  N7   N11   aromatic  1.334  0.020  1.334
 SBC  C8   C9    aromatic  1.399  0.020  1.399
 SBC  C8   C12   aromatic  1.410  0.020  1.410
 SBC  C9   C10   aromatic  1.421  0.020  1.421
 SBC  C9   C13   aromatic  1.419  0.020  1.419
 SBC  C10  N11   aromatic  1.310  0.020  1.310
 SBC  C10  C19   single    1.483  0.020  1.483
 SBC  C12  C15   aromatic  1.404  0.020  1.404
 SBC  C12  C16   aromatic  1.417  0.020  1.417
 SBC  C13  C14   aromatic  1.365  0.020  1.365
 SBC  C13  H13   single    0.930  0.020  1.080
 SBC  C14  C15   aromatic  1.415  0.020  1.415
 SBC  C14  H14   single    0.930  0.020  1.080
 SBC  C15  N17   aromatic  1.348  0.020  1.348
 SBC  C16  N18   aromatic  1.312  0.020  1.312
 SBC  C16  H16   single    0.930  0.020  1.080
 SBC  N17  N18   aromatic  1.330  0.020  1.330
 SBC  N17  H17   single    0.860  0.020  1.020
 SBC  C19  N20   single    1.337  0.020  1.337
 SBC  C19  O21   double    1.223  0.020  1.223
 SBC  N20  H201  single    0.860  0.020  1.020
 SBC  N20  H202  single    0.860  0.020  1.020
 SBC  S22  O23   double    1.455  0.020  1.455
 SBC  S22  O24   double    1.456  0.020  1.456
 SBC  S22  N25   single    1.649  0.020  1.649
 SBC  N25  H251  single    0.890  0.020  1.040
 SBC  N25  H252  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
 SBC  H1    C1   C6    121.26  3.000
 SBC  H1    C1   C2    119.47  3.000
 SBC  C6    C1   C2    119.26  3.000
 SBC  H2    C2   C3    120.76  3.000
 SBC  H2    C2   C1    119.60  3.000
 SBC  C3    C2   C1    119.63  3.000
 SBC  N7    C3   C4    119.13  3.000
 SBC  N7    C3   C2    119.96  3.000
 SBC  C4    C3   C2    120.89  3.000
 SBC  H4    C4   C5    120.10  3.000
 SBC  H4    C4   C3    120.39  3.000
 SBC  C5    C4   C3    119.51  3.000
 SBC  H5    C5   C6    121.08  3.000
 SBC  H5    C5   C4    119.50  3.000
 SBC  C6    C5   C4    119.41  3.000
 SBC  S22   C6   C5    118.89  3.000
 SBC  S22   C6   C1    119.83  3.000
 SBC  C5    C6   C1    121.28  3.000
 SBC  N11   N7   C8    111.72  3.000
 SBC  N11   N7   C3    119.23  3.000
 SBC  C8    N7   C3    129.04  3.000
 SBC  C12   C8   C9    120.51  3.000
 SBC  C12   C8   N7    133.10  3.000
 SBC  C9    C8   N7    106.31  3.000
 SBC  C13   C9   C10   134.70  3.000
 SBC  C13   C9   C8    121.34  3.000
 SBC  C10   C9   C8    103.95  3.000
 SBC  C19   C10  N11   121.23  3.000
 SBC  C19   C10  C9    127.77  3.000
 SBC  N11   C10  C9    111.00  3.000
 SBC  C10   N11  N7    107.01  3.000
 SBC  C16   C12  C15   104.39  3.000
 SBC  C16   C12  C8    139.74  3.000
 SBC  C15   C12  C8    115.85  3.000
 SBC  H13   C13  C14   120.39  3.000
 SBC  H13   C13  C9    119.95  3.000
 SBC  C14   C13  C9    119.66  3.000
 SBC  H14   C14  C15   120.56  3.000
 SBC  H14   C14  C13   121.30  3.000
 SBC  C15   C14  C13   118.14  3.000
 SBC  N17   C15  C14   129.95  3.000
 SBC  N17   C15  C12   105.58  3.000
 SBC  C14   C15  C12   124.47  3.000
 SBC  H16   C16  N18   120.15  3.000
 SBC  H16   C16  C12   129.26  3.000
 SBC  N18   C16  C12   110.58  3.000
 SBC  H17   N17  N18   119.74  3.000
 SBC  H17   N17  C15   127.47  3.000
 SBC  N18   N17  C15   112.79  3.000
 SBC  N17   N18  C16   106.67  3.000
 SBC  O21   C19  N20   124.27  3.000
 SBC  O21   C19  C10   120.40  3.000
 SBC  N20   C19  C10   115.33  3.000
 SBC  H202  N20  H201  118.12  3.000
 SBC  H202  N20  C19   121.52  3.000
 SBC  H201  N20  C19   120.36  3.000
 SBC  N25   S22  O24   113.10  3.000
 SBC  N25   S22  O23   105.89  3.000
 SBC  O24   S22  O23   118.58  3.000
 SBC  N25   S22  C6    100.90  3.000
 SBC  O24   S22  C6    107.66  3.000
 SBC  O23   S22  C6    109.25  3.000
 SBC  H252  N25  H251  110.43  3.000
 SBC  H252  N25  S22   111.70  3.000
 SBC  H251  N25  S22   113.07  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
 SBC  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 SBC  CONST_02  N7    C3   C2   C1    180.00   0.0  0
 SBC  CONST_03  C4    C5   C6   C1      0.00   0.0  0
 SBC  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 SBC  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 SBC  CONST_08  C6    C1   C2   C3      0.00   0.0  0
 SBC  CONST_09  C6    C5   C4   C3      0.00   0.0  0
 SBC  CONST_10  C9    C8   N7   C3    180.00   0.0  0
 SBC  CONST_11  C12   C8   N7   C3      0.00   0.0  0
 SBC  CONST_12  C10   N11  N7   C3    180.00   0.0  0
 SBC  CONST_15  N7    C3   C4   C5    180.00   0.0  0
 SBC  CONST_16  C10   C9   C8   N7      0.00   0.0  0
 SBC  CONST_17  C13   C9   C8   N7    180.00   0.0  0
 SBC  CONST_18  C15   C12  C8   N7    180.00   0.0  0
 SBC  CONST_19  C16   C12  C8   N7      0.00   0.0  0
 SBC  CONST_20  C9    C10  N11  N7      0.00   0.0  0
 SBC  CONST_21  C10   N11  N7   C8      0.00   0.0  0
 SBC  CONST_22  N11   C10  C9   C8      0.00   0.0  0
 SBC  CONST_23  C14   C13  C9   C8      0.00   0.0  0
 SBC  CONST_24  C14   C15  C12  C8      0.00   0.0  0
 SBC  CONST_25  N17   C15  C12  C8    180.00   0.0  0
 SBC  CONST_26  N18   C16  C12  C8    180.00   0.0  0
 SBC  CONST_27  N11   N7   C8   C9      0.00   0.0  0
 SBC  CONST_28  C15   C12  C8   C9      0.00   0.0  0
 SBC  CONST_29  C16   C12  C8   C9    180.00   0.0  0
 SBC  CONST_30  C15   C14  C13  C9      0.00   0.0  0
 SBC  CONST_31  C12   C8   C9   C10   180.00   0.0  0
 SBC  CONST_32  C14   C13  C9   C10   180.00   0.0  0
 SBC  CONST_33  C12   C8   N7   N11   180.00   0.0  0
 SBC  CONST_34  C13   C9   C10  N11   180.00   0.0  0
 SBC  CONST_35  C13   C9   C8   C12     0.00   0.0  0
 SBC  CONST_36  C13   C14  C15  C12     0.00   0.0  0
 SBC  CONST_37  N18   N17  C15  C12     0.00   0.0  0
 SBC  CONST_38  N17   N18  C16  C12     0.00   0.0  0
 SBC  CONST_39  N17   C15  C14  C13   180.00   0.0  0
 SBC  CONST_40  C16   C12  C15  C14   180.00   0.0  0
 SBC  CONST_41  N18   N17  C15  C14   180.00   0.0  0
 SBC  CONST_42  N18   C16  C12  C15     0.00   0.0  0
 SBC  CONST_43  C16   N18  N17  C15     0.00   0.0  0
 SBC  CONST_44  N17   C15  C12  C16     0.00   0.0  0
 SBC  CONST_45  S22   C6   C1   C2    180.00   0.0  0
 SBC  CONST_46  S22   C6   C5   C4    180.00   0.0  0
 SBC  CONST_47  C19   C10  N11  N7    180.00   0.0  0
 SBC  CONST_48  C19   C10  C9   C8    180.00   0.0  0
 SBC  CONST_49  C19   C10  C9   C13     0.00   0.0  0
 SBC  CONST_50  H5    C5   C6   C1    180.00   0.0  0
 SBC  CONST_51  H4    C4   C3   C2    180.00   0.0  0
 SBC  CONST_52  H1    C1   C2   C3    180.00   0.0  0
 SBC  CONST_53  H2    C2   C3   C4    180.00   0.0  0
 SBC  CONST_54  H13   C13  C9   C8    180.00   0.0  0
 SBC  CONST_55  H16   C16  C12  C8      0.00   0.0  0
 SBC  CONST_56  H14   C14  C13  C9    180.00   0.0  0
 SBC  CONST_57  H17   N17  C15  C12   180.00   0.0  0
 SBC  CONST_58  H201  N20  C19  C10   180.00   0.0  0
 SBC  CONST_59  H202  N20  C19  C10     0.00   0.0  0
 SBC  Var_01    O23   S22  C6   C1    147.32  30.0  2
 SBC  Var_02    N20   C19  C10  C9   -178.89  30.0  2
 SBC  Var_03    H251  N25  S22  C6     74.36  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
 SBC  plan-1  C1    0.020
 SBC  plan-1  C2    0.020
 SBC  plan-1  C3    0.020
 SBC  plan-1  C4    0.020
 SBC  plan-1  C5    0.020
 SBC  plan-1  C6    0.020
 SBC  plan-1  N7    0.020
 SBC  plan-1  S22   0.020
 SBC  plan-1  H1    0.020
 SBC  plan-1  H2    0.020
 SBC  plan-1  H4    0.020
 SBC  plan-1  H5    0.020
 SBC  plan-2  C3    0.020
 SBC  plan-2  N7    0.020
 SBC  plan-2  C8    0.020
 SBC  plan-2  C9    0.020
 SBC  plan-2  C10   0.020
 SBC  plan-2  N11   0.020
 SBC  plan-2  C12   0.020
 SBC  plan-2  C13   0.020
 SBC  plan-2  C14   0.020
 SBC  plan-2  C15   0.020
 SBC  plan-2  C16   0.020
 SBC  plan-2  N17   0.020
 SBC  plan-2  N18   0.020
 SBC  plan-2  C19   0.020
 SBC  plan-2  H13   0.020
 SBC  plan-2  H14   0.020
 SBC  plan-2  H16   0.020
 SBC  plan-2  H17   0.020
 SBC  plan-3  C10   0.020
 SBC  plan-3  C19   0.020
 SBC  plan-3  N20   0.020
 SBC  plan-3  O21   0.020
 SBC  plan-3  H201  0.020
 SBC  plan-3  H202  0.020

