# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 21:23:49 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 2-phenyl-N-[3-(3-sulfamoylphenyl)-2H-indazol-5-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cccc(c1)c2[nH]nc3ccc(NC(=O)Cc4ccccc4)cc23
#
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
 1PH  1PH  2-phenyl-N-[3-(3-sulfamoylphenyl)-2H-indazol-5-yl]acetamide  ligand  47  29  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1PH
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
 1PH  C10  C  CR5   0   0.412   1.8742  -1.4430  -0.1098
 1PH  N11  N  NR15  0  -0.485   2.2755  -2.5716   0.5014
 1PH  N12  N  N     0  -0.290   1.3132  -3.3995   0.8595
 1PH  C13  C  CR56  0   0.231   0.1948  -2.7812   0.4717
 1PH  C14  C  CR16  0  -0.298  -1.1412  -3.2194   0.6063
 1PH  C15  C  CR16  0  -0.291  -2.1372  -2.4138   0.1393
 1PH  C16  C  CR6   0   0.355  -1.8564  -1.1445  -0.4526
 1PH  C18  C  C     0   0.545  -4.0873  -0.1098  -0.3285
 1PH  C22  C  CR16  0  -0.302  -6.3194   2.2458   0.4869
 1PH  C20  C  CH2   0  -0.702  -4.9970   0.8260  -1.1085
 1PH  C21  C  CR6   0   0.157  -6.2580   1.1482  -0.3663
 1PH  C23  C  CR16  0  -0.242  -7.4823   2.5353   1.1887
 1PH  N01  N  NC2   0  -0.887   5.8670   2.2109   1.6509
 1PH  O03  O  OS    0  -0.647   7.3507   1.5929  -0.3812
 1PH  O04  O  OS    0  -0.661   6.6987  -0.1083   1.3372
 1PH  C05  C  CR6   0  -0.187   4.8695   0.7841  -0.3423
 1PH  C06  C  CR16  0  -0.242   4.6138   1.5102  -1.4954
 1PH  C07  C  CR16  0  -0.226   3.4293   1.2722  -2.1779
 1PH  C08  C  CR16  0  -0.300   2.5377   0.3143  -1.7257
 1PH  C09  C  CR6   0   0.077   2.8040  -0.4194  -0.5669
 1PH  N17  N  NH1   0  -0.743  -2.9046  -0.3498  -0.9497
 1PH  O19  O  O     0  -0.458  -4.3981  -0.6011   0.7386
 1PH  C24  C  CR16  0  -0.269  -8.6021   1.7263   1.0460
 1PH  C25  C  CR16  0  -0.243  -8.5506   0.6292   0.1958
 1PH  C26  C  CR16  0  -0.303  -7.3853   0.3436  -0.5026
 1PH  C27  C  CR16  0  -0.431  -0.5670  -0.7034  -0.5984
 1PH  C28  C  CR56  0  -0.124   0.4791  -1.5367  -0.1519
 1PH  C29  C  CR16  0  -0.285   3.9814  -0.1663   0.1350
 1PH  H1   H  HNR5  0   0.432   3.2345  -2.8467   0.6613
 1PH  H2   H  HCR6  0   0.266  -1.3687  -4.1767   1.0561
 1PH  H3   H  HCR6  0   0.271  -3.1608  -2.7502   0.2075
 1PH  H4   H  HCR6  0   0.249  -5.4517   2.8848   0.6027
 1PH  H5   H  HCH2  0   0.296  -4.4446   1.7388  -1.3488
 1PH  H6   H  HCH2  0   0.301  -5.2257   0.3526  -2.0678
 1PH  H7   H  HCR6  0   0.255  -7.5132   3.3947   1.8461
 1PH  H8   H  HNC2  0   0.422   6.4856   2.2523   2.4556
 1PH  H9   H  HNC2  0   0.417   5.7634   3.1338   1.2414
 1PH  H10  H  HCR6  0   0.289   5.3162   2.2434  -1.8674
 1PH  H11  H  HCR6  0   0.281   3.2107   1.8239  -3.0817
 1PH  H12  H  HCR6  0   0.273   1.6402   0.1174  -2.2969
 1PH  H13  H  HNH1  0   0.414  -2.6944   0.2028  -1.7672
 1PH  H14  H  HCR6  0   0.255  -9.5099   1.9516   1.5909
 1PH  H15  H  HCR6  0   0.255  -9.4197  -0.0046   0.0740
 1PH  H16  H  HCR6  0   0.250  -7.3562  -0.5126  -1.1666
 1PH  H17  H  HCR6  0   0.266  -0.3671   0.2652  -1.0395
 1PH  H18  H  HCR6  0   0.287   4.1966  -0.6978   1.0531
 1PH  S02  S  S     0   1.363   6.3678   1.0769   0.5607

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
 1PH  O19  C18  double    1.215  0.020  1.215
 1PH  C20  C18  single    1.520  0.020  1.520
 1PH  C20  C21  single    1.498  0.020  1.498
 1PH  C18  N17  single    1.357  0.020  1.357
 1PH  C26  C21  aromatic  1.392  0.020  1.392
 1PH  C26  C25  aromatic  1.388  0.020  1.388
 1PH  C21  C22  aromatic  1.392  0.020  1.392
 1PH  C25  C24  aromatic  1.389  0.020  1.389
 1PH  N17  C16  single    1.406  0.020  1.406
 1PH  C15  C16  aromatic  1.428  0.020  1.428
 1PH  C15  C14  aromatic  1.363  0.020  1.363
 1PH  C22  C23  aromatic  1.389  0.020  1.389
 1PH  C16  C27  aromatic  1.370  0.020  1.370
 1PH  C14  C13  aromatic  1.413  0.020  1.413
 1PH  C24  C23  aromatic  1.389  0.020  1.389
 1PH  C27  C28  aromatic  1.410  0.020  1.410
 1PH  C13  C28  aromatic  1.421  0.020  1.421
 1PH  C13  N12  aromatic  1.335  0.020  1.335
 1PH  C28  C10  aromatic  1.399  0.020  1.399
 1PH  N12  N11  aromatic  1.319  0.020  1.319
 1PH  C10  N11  aromatic  1.345  0.020  1.345
 1PH  C10  C09  single    1.456  0.020  1.456
 1PH  C08  C09  aromatic  1.397  0.020  1.397
 1PH  C08  C07  aromatic  1.385  0.020  1.385
 1PH  C09  C29  aromatic  1.394  0.020  1.394
 1PH  C07  C06  aromatic  1.388  0.020  1.388
 1PH  C29  C05  aromatic  1.386  0.020  1.386
 1PH  C06  C05  aromatic  1.387  0.020  1.387
 1PH  C05  S02  single    1.774  0.020  1.774
 1PH  S02  O04  double    1.455  0.020  1.455
 1PH  S02  N01  single    1.651  0.020  1.651
 1PH  S02  O03  double    1.456  0.020  1.456
 1PH  N11  H1   single    0.860  0.020  1.020
 1PH  C14  H2   single    0.930  0.020  1.080
 1PH  C15  H3   single    0.930  0.020  1.080
 1PH  C22  H4   single    0.930  0.020  1.080
 1PH  C20  H5   single    0.970  0.020  1.090
 1PH  C20  H6   single    0.970  0.020  1.090
 1PH  C23  H7   single    0.930  0.020  1.080
 1PH  N01  H8   single    0.890  0.020  1.040
 1PH  N01  H9   single    0.890  0.020  1.040
 1PH  C06  H10  single    0.930  0.020  1.080
 1PH  C07  H11  single    0.930  0.020  1.080
 1PH  C08  H12  single    0.930  0.020  1.080
 1PH  N17  H13  single    0.860  0.020  1.020
 1PH  C24  H14  single    0.930  0.020  1.080
 1PH  C25  H15  single    0.930  0.020  1.080
 1PH  C26  H16  single    0.930  0.020  1.080
 1PH  C27  H17  single    0.930  0.020  1.080
 1PH  C29  H18  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
 1PH  C28  C10  C09  132.40  3.000
 1PH  C09  C10  N11  122.82  3.000
 1PH  C28  C10  N11  104.78  3.000
 1PH  H1   N11  N12  118.59  3.000
 1PH  H1   N11  C10  125.72  3.000
 1PH  N12  N11  C10  115.62  3.000
 1PH  C13  N12  N11  103.98  3.000
 1PH  C28  C13  C14  120.18  3.000
 1PH  C28  C13  N12  111.44  3.000
 1PH  C14  C13  N12  128.38  3.000
 1PH  H2   C14  C15  120.77  3.000
 1PH  H2   C14  C13  120.86  3.000
 1PH  C15  C14  C13  118.36  3.000
 1PH  H3   C15  C16  119.31  3.000
 1PH  H3   C15  C14  119.13  3.000
 1PH  C16  C15  C14  121.56  3.000
 1PH  C27  C16  N17  118.81  3.000
 1PH  C27  C16  C15  121.00  3.000
 1PH  N17  C16  C15  120.14  3.000
 1PH  O19  C18  N17  123.59  3.000
 1PH  N17  C18  C20  113.29  3.000
 1PH  O19  C18  C20  123.11  3.000
 1PH  H4   C22  C23  119.57  3.000
 1PH  H4   C22  C21  119.68  3.000
 1PH  C23  C22  C21  120.74  3.000
 1PH  H6   C20  H5   105.91  3.000
 1PH  H6   C20  C21  110.58  3.000
 1PH  H5   C20  C21  110.76  3.000
 1PH  H6   C20  C18  107.98  3.000
 1PH  H5   C20  C18  108.91  3.000
 1PH  C21  C20  C18  112.44  3.000
 1PH  C26  C21  C20  120.59  3.000
 1PH  C26  C21  C22  118.71  3.000
 1PH  C20  C21  C22  120.70  3.000
 1PH  H7   C23  C24  120.12  3.000
 1PH  H7   C23  C22  119.76  3.000
 1PH  C24  C23  C22  120.12  3.000
 1PH  H9   N01  H8   110.16  3.000
 1PH  H9   N01  S02  112.90  3.000
 1PH  H8   N01  S02  111.50  3.000
 1PH  C29  C05  C06  121.84  3.000
 1PH  C06  C05  S02  119.52  3.000
 1PH  C29  C05  S02  118.64  3.000
 1PH  H10  C06  C07  120.11  3.000
 1PH  H10  C06  C05  121.43  3.000
 1PH  C07  C06  C05  118.47  3.000
 1PH  H11  C07  C08  119.73  3.000
 1PH  H11  C07  C06  119.75  3.000
 1PH  C08  C07  C06  120.51  3.000
 1PH  H12  C08  C09  120.03  3.000
 1PH  H12  C08  C07  119.18  3.000
 1PH  C09  C08  C07  120.76  3.000
 1PH  C29  C09  C08  118.90  3.000
 1PH  C29  C09  C10  120.59  3.000
 1PH  C08  C09  C10  120.51  3.000
 1PH  H13  N17  C18  117.10  3.000
 1PH  H13  N17  C16  116.15  3.000
 1PH  C18  N17  C16  125.99  3.000
 1PH  H14  C24  C25  120.24  3.000
 1PH  H14  C24  C23  120.22  3.000
 1PH  C25  C24  C23  119.55  3.000
 1PH  H15  C25  C26  119.79  3.000
 1PH  H15  C25  C24  120.11  3.000
 1PH  C26  C25  C24  120.10  3.000
 1PH  H16  C26  C25  119.55  3.000
 1PH  H16  C26  C21  119.67  3.000
 1PH  C25  C26  C21  120.78  3.000
 1PH  H17  C27  C28  121.37  3.000
 1PH  H17  C27  C16  120.33  3.000
 1PH  C28  C27  C16  118.30  3.000
 1PH  C27  C28  C13  120.55  3.000
 1PH  C13  C28  C10  104.18  3.000
 1PH  C27  C28  C10  135.22  3.000
 1PH  H18  C29  C09  120.38  3.000
 1PH  H18  C29  C05  120.10  3.000
 1PH  C09  C29  C05  119.51  3.000
 1PH  C05  S02  O04  109.23  3.000
 1PH  O04  S02  O03  118.71  3.000
 1PH  C05  S02  O03  107.43  3.000
 1PH  O03  S02  N01  112.87  3.000
 1PH  O04  S02  N01  106.02  3.000
 1PH  C05  S02  N01  101.15  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
 1PH  CONST_01  C16  C27  C28  C10  180.00   0.0  0
 1PH  CONST_02  C14  C13  C28  C10  180.00   0.0  0
 1PH  CONST_03  N12  C13  C28  C10    0.00   0.0  0
 1PH  CONST_04  C13  N12  N11  C10    0.00   0.0  0
 1PH  CONST_05  C07  C08  C09  C10  180.00   0.0  0
 1PH  CONST_06  C05  C29  C09  C10  180.00   0.0  0
 1PH  CONST_07  C14  C13  N12  N11  180.00   0.0  0
 1PH  CONST_08  C28  C13  N12  N11    0.00   0.0  0
 1PH  CONST_09  C27  C28  C10  N11  180.00   0.0  0
 1PH  CONST_10  C13  C28  C10  N11    0.00   0.0  0
 1PH  CONST_13  C15  C14  C13  N12  180.00   0.0  0
 1PH  CONST_14  C27  C28  C13  N12  180.00   0.0  0
 1PH  CONST_15  C28  C10  N11  N12    0.00   0.0  0
 1PH  CONST_16  C09  C10  N11  N12  180.00   0.0  0
 1PH  CONST_17  C16  C15  C14  C13    0.00   0.0  0
 1PH  CONST_18  C16  C27  C28  C13    0.00   0.0  0
 1PH  CONST_19  C09  C10  C28  C13  180.00   0.0  0
 1PH  CONST_20  C27  C16  C15  C14    0.00   0.0  0
 1PH  CONST_21  C27  C28  C13  C14    0.00   0.0  0
 1PH  CONST_22  C28  C27  C16  C15    0.00   0.0  0
 1PH  CONST_23  C28  C13  C14  C15    0.00   0.0  0
 1PH  CONST_24  C25  C26  C21  C22    0.00   0.0  0
 1PH  CONST_25  C25  C24  C23  C22    0.00   0.0  0
 1PH  CONST_26  C24  C25  C26  C21    0.00   0.0  0
 1PH  CONST_27  C24  C23  C22  C21    0.00   0.0  0
 1PH  CONST_28  C26  C21  C22  C23    0.00   0.0  0
 1PH  CONST_29  C26  C25  C24  C23    0.00   0.0  0
 1PH  CONST_30  C08  C09  C29  C05    0.00   0.0  0
 1PH  CONST_31  C08  C07  C06  C05    0.00   0.0  0
 1PH  CONST_32  C09  C08  C07  C06    0.00   0.0  0
 1PH  CONST_33  C09  C29  C05  C06    0.00   0.0  0
 1PH  CONST_34  C29  C09  C08  C07    0.00   0.0  0
 1PH  CONST_35  C29  C05  C06  C07    0.00   0.0  0
 1PH  CONST_37  C27  C28  C10  C09    0.00   0.0  0
 1PH  CONST_39  N17  C16  C15  C14  180.00   0.0  0
 1PH  CONST_40  C25  C26  C21  C20  180.00   0.0  0
 1PH  CONST_41  C23  C22  C21  C20  180.00   0.0  0
 1PH  CONST_42  C09  C29  C05  S02  180.00   0.0  0
 1PH  CONST_43  C07  C06  C05  S02  180.00   0.0  0
 1PH  CONST_44  C28  C27  C16  N17  180.00   0.0  0
 1PH  CONST_45  H17  C27  C28  C10    0.00   0.0  0
 1PH  CONST_46  H12  C08  C09  C10    0.00   0.0  0
 1PH  CONST_47  H18  C29  C09  C10    0.00   0.0  0
 1PH  CONST_48  H2   C14  C13  N12    0.00   0.0  0
 1PH  CONST_49  H3   C15  C14  C13  180.00   0.0  0
 1PH  CONST_50  H1   N11  N12  C13  180.00   0.0  0
 1PH  CONST_51  H16  C26  C21  C22  180.00   0.0  0
 1PH  CONST_52  H14  C24  C23  C22  180.00   0.0  0
 1PH  CONST_53  H15  C25  C26  C21  180.00   0.0  0
 1PH  CONST_54  H7   C23  C22  C21  180.00   0.0  0
 1PH  CONST_55  H11  C07  C06  C05  180.00   0.0  0
 1PH  CONST_56  H10  C06  C07  C08  180.00   0.0  0
 1PH  CONST_57  H4   C22  C23  C24  180.00   0.0  0
 1PH  CONST_61  O19  C18  N17  C16    0.00   0.0  0
 1PH  CONST_62  C20  C18  N17  C16  180.00   0.0  0
 1PH  Var_01    C26  C21  C20  C18  -88.91  30.0  2
 1PH  Var_02    C29  C05  S02  N01  -87.11  30.0  3
 1PH  Var_03    O19  C18  C20  C21    4.35  30.0  3
 1PH  Var_04    H8   N01  S02  C05  159.23  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
 1PH  plan-1  C10  0.020
 1PH  plan-1  C05  0.020
 1PH  plan-1  C06  0.020
 1PH  plan-1  C07  0.020
 1PH  plan-1  C08  0.020
 1PH  plan-1  C09  0.020
 1PH  plan-1  C29  0.020
 1PH  plan-1  H10  0.020
 1PH  plan-1  H11  0.020
 1PH  plan-1  H12  0.020
 1PH  plan-1  H18  0.020
 1PH  plan-1  S02  0.020
 1PH  plan-2  C22  0.020
 1PH  plan-2  C20  0.020
 1PH  plan-2  C21  0.020
 1PH  plan-2  C23  0.020
 1PH  plan-2  C24  0.020
 1PH  plan-2  C25  0.020
 1PH  plan-2  C26  0.020
 1PH  plan-2  H4   0.020
 1PH  plan-2  H7   0.020
 1PH  plan-2  H14  0.020
 1PH  plan-2  H15  0.020
 1PH  plan-2  H16  0.020
 1PH  plan-3  C10  0.020
 1PH  plan-3  N11  0.020
 1PH  plan-3  N12  0.020
 1PH  plan-3  C13  0.020
 1PH  plan-3  C14  0.020
 1PH  plan-3  C15  0.020
 1PH  plan-3  C16  0.020
 1PH  plan-3  C09  0.020
 1PH  plan-3  N17  0.020
 1PH  plan-3  C27  0.020
 1PH  plan-3  C28  0.020
 1PH  plan-3  H1   0.020
 1PH  plan-3  H2   0.020
 1PH  plan-3  H3   0.020
 1PH  plan-3  H17  0.020
 1PH  plan-4  C16  0.020
 1PH  plan-4  C18  0.020
 1PH  plan-4  C20  0.020
 1PH  plan-4  N17  0.020
 1PH  plan-4  O19  0.020
 1PH  plan-4  H13  0.020

