# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 17:59:24 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-indol-7-yl)oxy]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(c2cccc(OCC(N)=O)c12)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
#
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
 95D  95D  2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-indol-7-yl)oxy]acetamide  ligand  42  28  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_95D
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
 95D  C5    C   CR15  0   0.037  -2.3827   1.4188  -1.6636
 95D  C7    C   CR5   0   0.315   3.0979   0.4094   0.2233
 95D  C10   C   C     0   0.791   1.1348   1.7828  -0.2519
 95D  N12   N   N     0  -0.390   3.1763  -0.2386  -0.8883
 95D  C13   C   CR5   0  -0.389   4.9308  -1.1554   0.2771
 95D  C17   C   C     0   0.480  -6.0347  -3.5238  -0.1804
 95D  C24   C   CR16  0  -0.382  -2.8125   1.6266   1.9567
 95D  C28   C   CR16  0  -0.414  -4.3007  -0.2924   2.0975
 95D  C14   C   CR15  0   0.031   4.2117  -1.1283  -0.8681
 95D  C18   C   CR6   0   0.384  -4.2479  -0.5028   0.7315
 95D  C2    C   CR5   0  -0.373  -2.0745   2.0834  -0.5026
 95D  C23   C   CH2   0  -0.296  -5.5914  -2.4448   0.7966
 95D  C27   C   CR16  0  -0.250  -3.5869   0.7608   2.6930
 95D  C3    C   CR56  0   0.118  -2.7522   1.4283   0.5713
 95D  C9    C   CR56  0   0.292  -3.4616   0.3758  -0.0308
 95D  N11   N   NH1   0  -0.744   2.1802   1.3787   0.5468
 95D  N26   N   NH2   0  -0.802  -6.9753  -4.3364   0.3168
 95D  N4    N   NR5   0  -0.515  -3.2169   0.4014  -1.3910
 95D  N6    N   NC1   0  -0.849   0.3863   2.7798   0.3352
 95D  O15   O   OS    0  -0.629  -0.6574   3.8585  -1.7269
 95D  O16   O   OS    0  -0.650  -1.4678   4.3598   0.5962
 95D  O19   O   O     0  -0.441   0.8774   1.3309  -1.3392
 95D  O20   O   O2    0  -0.455  -4.8825  -1.4818   0.0664
 95D  O21   O   O     0  -0.465  -5.5470  -3.6361  -1.2899
 95D  S1    S   S     0   1.368  -0.9948   3.4084  -0.3932
 95D  S8    S   S2    0   0.267   4.2978  -0.0161   1.4114
 95D  BR22  BR  BR    0   0.037   6.3985  -2.2064   0.6876
 95D  H1    H   HCR5  0   0.322  -2.0555   1.6147  -2.6719
 95D  H2    H   HCR6  0   0.248  -2.2766   2.4343   2.4346
 95D  H3    H   HCR6  0   0.286  -4.8965  -0.9351   2.7310
 95D  H4    H   HCR5  0   0.294   4.4065  -1.7459  -1.7331
 95D  H5    H   HCH2  0   0.261  -6.4581  -2.0077   1.3048
 95D  H6    H   HCH2  0   0.271  -4.9617  -2.9105   1.5653
 95D  H7    H   HCH3  0   0.261  -4.8574  -0.3466  -2.4692
 95D  H8    H   HCH3  0   0.260  -3.3401  -0.2019  -3.3620
 95D  H9    H   HCH3  0   0.267  -3.5545  -1.5123  -2.1945
 95D  H10   H   HCR6  0   0.261  -3.6591   0.8868   3.7652
 95D  H11   H   HNH1  0   0.438   2.2821   1.8154   1.4509
 95D  H12   H   HNH2  0   0.408  -7.3073  -5.1211  -0.2198
 95D  H13   H   HNH2  0   0.412  -7.3700  -4.2032   1.2324
 95D  H14   H   HNC1  0   0.444   0.5823   3.1256   1.2669
 95D  C25   C   CH3   0  -0.511  -3.7793  -0.4716  -2.4063

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
 95D  C27  C28   aromatic  1.405  0.020  1.405
 95D  C27  C24   aromatic  1.375  0.020  1.375
 95D  C28  C18   aromatic  1.383  0.020  1.383
 95D  C24  C3    aromatic  1.401  0.020  1.401
 95D  C23  C17   single    1.522  0.020  1.522
 95D  C23  O20   single    1.401  0.020  1.401
 95D  N12  C7    aromatic  1.289  0.020  1.289
 95D  N12  C14   aromatic  1.365  0.020  1.365
 95D  N11  C7    single    1.373  0.020  1.373
 95D  N11  C10   single    1.376  0.020  1.376
 95D  C18  O20   single    1.343  0.020  1.343
 95D  C18  C9    aromatic  1.404  0.020  1.404
 95D  C17  N26   single    1.339  0.020  1.339
 95D  C17  O21   double    1.217  0.020  1.217
 95D  N6   C10   single    1.378  0.020  1.378
 95D  N6   S1    single    1.683  0.020  1.683
 95D  O15  S1    double    1.447  0.020  1.447
 95D  C3   C9    aromatic  1.405  0.020  1.405
 95D  C3   C2    aromatic  1.429  0.020  1.429
 95D  C7   S8    aromatic  1.741  0.020  1.741
 95D  C14  C13   aromatic  1.353  0.020  1.353
 95D  C9   N4    aromatic  1.382  0.020  1.382
 95D  C10  O19   double    1.205  0.020  1.205
 95D  S1   C2    single    1.713  0.020  1.713
 95D  S1   O16   double    1.452  0.020  1.452
 95D  C2   C5    aromatic  1.373  0.020  1.373
 95D  C13  S8    aromatic  1.728  0.020  1.728
 95D  C13  BR22  single    1.851  0.020  1.851
 95D  N4   C5    aromatic  1.344  0.020  1.344
 95D  N4   C25   single    1.452  0.020  1.452
 95D  C5   H1    single    0.930  0.020  1.080
 95D  C24  H2    single    0.930  0.020  1.080
 95D  C28  H3    single    0.930  0.020  1.080
 95D  C14  H4    single    0.930  0.020  1.080
 95D  C23  H5    single    0.970  0.020  1.090
 95D  C23  H6    single    0.970  0.020  1.090
 95D  C25  H7    single    0.970  0.020  1.090
 95D  C25  H8    single    0.970  0.020  1.090
 95D  C25  H9    single    0.970  0.020  1.090
 95D  C27  H10   single    0.930  0.020  1.080
 95D  N11  H11   single    0.860  0.020  1.020
 95D  N26  H12   single    0.860  0.020  1.020
 95D  N26  H13   single    0.860  0.020  1.020
 95D  N6   H14   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
 95D  H1    C5   N4   121.05  3.000
 95D  H1    C5   C2   129.42  3.000
 95D  N4    C5   C2   109.53  3.000
 95D  S8    C7   N11  118.18  3.000
 95D  S8    C7   N12  115.06  3.000
 95D  N11   C7   N12  126.76  3.000
 95D  O19   C10  N6   122.65  3.000
 95D  O19   C10  N11  125.15  3.000
 95D  N6    C10  N11  112.19  3.000
 95D  C14   N12  C7   111.16  3.000
 95D  BR22  C13  S8   121.28  3.000
 95D  BR22  C13  C14  128.36  3.000
 95D  S8    C13  C14  110.36  3.000
 95D  O21   C17  N26  124.34  3.000
 95D  O21   C17  C23  122.27  3.000
 95D  N26   C17  C23  113.37  3.000
 95D  H2    C24  C3   121.45  3.000
 95D  H2    C24  C27  120.86  3.000
 95D  C3    C24  C27  117.69  3.000
 95D  H3    C28  C27  118.51  3.000
 95D  H3    C28  C18  120.61  3.000
 95D  C27   C28  C18  120.89  3.000
 95D  H4    C14  C13  124.78  3.000
 95D  H4    C14  N12  119.83  3.000
 95D  C13   C14  N12  115.39  3.000
 95D  O20   C18  C9   116.87  3.000
 95D  C9    C18  C28  117.54  3.000
 95D  O20   C18  C28  125.59  3.000
 95D  S1    C2   C3   127.28  3.000
 95D  S1    C2   C5   124.76  3.000
 95D  C3    C2   C5   107.89  3.000
 95D  H6    C23  H5   107.36  3.000
 95D  H6    C23  O20  111.49  3.000
 95D  H5    C23  O20  111.58  3.000
 95D  H6    C23  C17  108.43  3.000
 95D  H5    C23  C17  110.50  3.000
 95D  O20   C23  C17  107.47  3.000
 95D  H10   C27  C28  118.26  3.000
 95D  H10   C27  C24  119.66  3.000
 95D  C28   C27  C24  122.08  3.000
 95D  C9    C3   C2   105.12  3.000
 95D  C2    C3   C24  134.33  3.000
 95D  C9    C3   C24  120.54  3.000
 95D  N4    C9   C3   108.57  3.000
 95D  N4    C9   C18  130.17  3.000
 95D  C3    C9   C18  121.26  3.000
 95D  H11   N11  C10  118.00  3.000
 95D  H11   N11  C7   116.68  3.000
 95D  C10   N11  C7   125.32  3.000
 95D  H13   N26  H12  117.32  3.000
 95D  H13   N26  C17  122.23  3.000
 95D  H12   N26  C17  120.45  3.000
 95D  C9    N4   C25  127.46  3.000
 95D  C25   N4   C5   123.62  3.000
 95D  C9    N4   C5   108.88  3.000
 95D  H14   N6   S1   115.42  3.000
 95D  H14   N6   C10  122.26  3.000
 95D  S1    N6   C10  122.11  3.000
 95D  C23   O20  C18  118.82  3.000
 95D  O16   S1   O15  120.00  3.000
 95D  O16   S1   N6   102.55  3.000
 95D  O15   S1   N6   108.88  3.000
 95D  O16   S1   C2   110.19  3.000
 95D  O15   S1   C2   109.19  3.000
 95D  N6    S1   C2   104.84  3.000
 95D  C13   S8   C7    88.03  3.000
 95D  H9    C25  H8   109.03  3.000
 95D  H9    C25  H7   109.09  3.000
 95D  H8    C25  H7   108.76  3.000
 95D  H9    C25  N4   111.08  3.000
 95D  H8    C25  N4   108.02  3.000
 95D  H7    C25  N4   110.81  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
 95D  CONST_01  C24   C3   C2   C5    180.00   0.0  0
 95D  CONST_02  C9    C3   C2   C5      0.00   0.0  0
 95D  CONST_03  C18   C9   N4   C5    180.00   0.0  0
 95D  CONST_04  C3    C9   N4   C5      0.00   0.0  0
 95D  CONST_05  C13   C14  N12  C7      0.00   0.0  0
 95D  CONST_06  C14   C13  S8   C7      0.00   0.0  0
 95D  CONST_07  C13   S8   C7   N12     0.00   0.0  0
 95D  CONST_08  S8    C13  C14  N12     0.00   0.0  0
 95D  CONST_09  C18   C28  C27  C24     0.00   0.0  0
 95D  CONST_10  C18   C9   C3   C24     0.00   0.0  0
 95D  CONST_11  N4    C9   C3   C24   180.00   0.0  0
 95D  CONST_12  C3    C24  C27  C28     0.00   0.0  0
 95D  CONST_13  C3    C9   C18  C28     0.00   0.0  0
 95D  CONST_14  N4    C9   C18  C28   180.00   0.0  0
 95D  CONST_15  S8    C7   N12  C14     0.00   0.0  0
 95D  CONST_16  C2    C3   C9   C18   180.00   0.0  0
 95D  CONST_17  C27   C24  C3   C2    180.00   0.0  0
 95D  CONST_18  N4    C9   C3   C2      0.00   0.0  0
 95D  CONST_19  C9    N4   C5   C2      0.00   0.0  0
 95D  CONST_20  C9    C18  C28  C27     0.00   0.0  0
 95D  CONST_21  C9    C3   C24  C27     0.00   0.0  0
 95D  CONST_22  N4    C5   C2   C3      0.00   0.0  0
 95D  CONST_23  BR22  C13  S8   C7    180.00   0.0  0
 95D  CONST_24  BR22  C13  C14  N12   180.00   0.0  0
 95D  CONST_25  N11   C7   S8   C13   180.00   0.0  0
 95D  CONST_26  S1    C2   C3   C24     0.00   0.0  0
 95D  CONST_27  N11   C7   N12  C14   180.00   0.0  0
 95D  CONST_28  C25   N4   C9   C18     0.00   0.0  0
 95D  CONST_29  C25   N4   C5   C2    180.00   0.0  0
 95D  CONST_30  C3    C9   N4   C25   180.00   0.0  0
 95D  CONST_31  O20   C18  C28  C27   180.00   0.0  0
 95D  CONST_32  O20   C18  C9   C3    180.00   0.0  0
 95D  CONST_33  S1    C2   C3   C9    180.00   0.0  0
 95D  CONST_34  O20   C18  C9   N4      0.00   0.0  0
 95D  CONST_35  S1    C2   C5   N4    180.00   0.0  0
 95D  CONST_36  H4    C14  N12  C7    180.00   0.0  0
 95D  CONST_37  H3    C28  C27  C24   180.00   0.0  0
 95D  CONST_38  H2    C24  C27  C28   180.00   0.0  0
 95D  CONST_39  H10   C27  C28  C18   180.00   0.0  0
 95D  CONST_40  H1    C5   C2   C3    180.00   0.0  0
 95D  CONST_41  N12   C7   N11  C10     0.00   0.0  0
 95D  CONST_42  S8    C7   N11  C10   180.00   0.0  0
 95D  CONST_43  H11   N11  C7   N12   180.00   0.0  0
 95D  CONST_44  O19   C10  N11  C7      0.00   0.0  0
 95D  CONST_45  N6    C10  N11  C7    180.00   0.0  0
 95D  CONST_46  S1    N6   C10  O19     0.00   0.0  0
 95D  CONST_47  S1    N6   C10  N11   180.00   0.0  0
 95D  CONST_48  H12   N26  C17  C23   180.00   0.0  0
 95D  CONST_49  H13   N26  C17  C23     0.00   0.0  0
 95D  CONST_50  H14   N6   C10  O19   180.00   0.0  0
 95D  Var_01    N6    S1   C2   C5   -106.34  30.0  2
 95D  Var_02    C9    C18  O20  C23   174.97  30.0  1
 95D  Var_03    H7    C25  N4   C5   -114.28  30.0  2
 95D  Var_04    C2    S1   N6   C10    62.30  30.0  3
 95D  Var_05    H5    C23  O20  C18    66.57  30.0  1
 95D  Var_06    O20   C23  C17  N26  -165.35  30.0  1

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
 95D  plan-1  C7    0.020
 95D  plan-1  N12   0.020
 95D  plan-1  C13   0.020
 95D  plan-1  C14   0.020
 95D  plan-1  N11   0.020
 95D  plan-1  S8    0.020
 95D  plan-1  BR22  0.020
 95D  plan-1  H4    0.020
 95D  plan-2  C5    0.020
 95D  plan-2  C24   0.020
 95D  plan-2  C28   0.020
 95D  plan-2  C18   0.020
 95D  plan-2  C2    0.020
 95D  plan-2  C27   0.020
 95D  plan-2  C3    0.020
 95D  plan-2  C9    0.020
 95D  plan-2  N4    0.020
 95D  plan-2  O20   0.020
 95D  plan-2  S1    0.020
 95D  plan-2  H1    0.020
 95D  plan-2  H2    0.020
 95D  plan-2  H3    0.020
 95D  plan-2  H10   0.020
 95D  plan-2  C25   0.020
 95D  plan-3  C7    0.020
 95D  plan-3  C10   0.020
 95D  plan-3  N11   0.020
 95D  plan-3  N6    0.020
 95D  plan-3  O19   0.020
 95D  plan-3  S1    0.020
 95D  plan-3  H11   0.020
 95D  plan-3  H14   0.020
 95D  plan-4  C17   0.020
 95D  plan-4  C23   0.020
 95D  plan-4  N26   0.020
 95D  plan-4  O21   0.020
 95D  plan-4  H12   0.020
 95D  plan-4  H13   0.020

