# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 07:04:27 2021
#   Inital geometry file: a 128 line input string
#   Ligand name: 1-[3-[2-(1~{H}-indol-3-yl)ethylsulfamoyl]phenyl]-3-(1,3-thiazol-2-yl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1sccn1)Nc2cccc(c2)[S](=O)(=O)NCCc3c[nH]c4ccccc34
#
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
 H2L  H2L  1-[3-[2-(1~{H}-indol-3-yl)ethylsulfamoyl]phenyl]-3-(1,3-thiazol-2-yl)urea  ligand  49  30  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H2L
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
 H2L  C10  C  CH2   0  -0.522  76.6016  122.1741  63.3049
 H2L  C15  C  CR56  0   0.024  75.8598  120.0887  64.6957
 H2L  C17  C  CR16  0  -0.269  74.7631  118.0036  64.2572
 H2L  C22  C  CR16  0  -0.258  73.8912  126.6236  62.3767
 H2L  C24  C  CR16  0  -0.292  72.7875  127.3800  64.3938
 H2L  C26  C  CR5   0   0.301  72.8679  128.2156  69.7406
 H2L  C28  C  CR15  0  -0.021  72.4087  128.5702  71.8497
 H2L  C02  C  C     0   0.769  73.1716  127.7776  67.3795
 H2L  C04  C  CR6   0   0.404  73.9933  127.3277  65.0933
 H2L  C05  C  CR16  0  -0.334  75.1501  126.9258  64.4224
 H2L  C06  C  CR6   0  -0.186  75.0853  126.5849  63.0842
 H2L  C09  C  CH2   0  -0.278  76.3346  123.6576  63.5205
 H2L  C11  C  CR5   0  -0.014  76.4569  121.3851  64.5675
 H2L  C12  C  CR15  0  -0.078  76.8749  121.7322  65.8229
 H2L  C14  C  CR56  0   0.352  75.9525  119.7179  66.0559
 H2L  C16  C  CR16  0  -0.369  75.2534  119.2075  63.7917
 H2L  C18  C  CR16  0  -0.285  74.8652  117.6557  65.6151
 H2L  C19  C  CR16  0  -0.304  75.4578  118.5035  66.5306
 H2L  C23  C  CR16  0  -0.237  72.7516  127.0254  63.0521
 H2L  C29  C  CR15  0  -0.516  71.1438  128.3632  71.4183
 H2L  N08  N  NC1   0  -0.731  76.4597  124.3680  62.2491
 H2L  N13  N  NR15  0  -0.688  76.5739  120.7381  66.7112
 H2L  N25  N  NH1   0  -0.737  73.6551  128.0809  68.6254
 H2L  N27  N  N     0  -0.427  73.3852  128.4866  70.8957
 H2L  O01  O  O     0  -0.485  71.9810  127.6183  67.1819
 H2L  S07  S  S     0   1.374  76.5533  126.0097  62.2671
 H2L  S30  S  S2    0   0.223  71.1450  128.0408  69.7234
 H2L  H1   H  HCH2  0   0.246  75.9011  121.7903  62.5578
 H2L  H2   H  HCH2  0   0.255  77.6007  122.0511  62.8781
 H2L  H3   H  HCR6  0   0.246  74.2923  117.3134  63.5688
 H2L  H4   H  HCR6  0   0.285  73.8423  126.3606  61.3288
 H2L  H5   H  HCR6  0   0.292  71.8789  127.7010  64.8756
 H2L  H6   H  HCR5  0   0.271  72.6861  128.7897  72.8706
 H2L  H7   H  HCR6  0   0.300  76.0922  126.8918  64.9555
 H2L  H8   H  HCH2  0   0.257  77.0681  124.0698  64.2130
 H2L  H9   H  HCH2  0   0.248  75.3431  123.7978  63.9628
 H2L  H10  H  HCR5  0   0.281  77.3729  122.6262  66.1645
 H2L  H11  H  HCR6  0   0.240  75.1683  119.4635  62.7423
 H2L  H12  H  HCR6  0   0.249  74.4709  116.7049  65.9495
 H2L  H13  H  HCR6  0   0.258  75.5336  118.2353  67.5769
 H2L  H14  H  HCR6  0   0.277  71.8089  127.0743  62.5240
 H2L  H15  H  HCR5  0   0.301  70.2281  128.3810  71.9870
 H2L  H16  H  HNH1  0   0.425  75.1012  127.7719  66.7430
 H2L  H17  H  HNC1  0   0.411  75.8162  124.0391  61.5357
 H2L  H18  H  HNR5  0   0.409  76.7755  120.7674  67.6963
 H2L  H19  H  HNH1  0   0.429  74.6454  128.2039  68.7855
 H2L  N03  N  NH1   0  -0.791  74.1451  127.6819  66.4329
 H2L  O20  O  OS    0  -0.655  76.5020  126.4374  60.8795
 H2L  O21  O  OS    0  -0.652  77.6921  126.3665  63.0963

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
 H2L  O20  S07  double    1.453  0.020  1.453
 H2L  N08  S07  single    1.644  0.020  1.644
 H2L  N08  C09  single    1.462  0.020  1.462
 H2L  S07  O21  double    1.453  0.020  1.453
 H2L  S07  C06  single    1.776  0.020  1.776
 H2L  C22  C06  aromatic  1.388  0.020  1.388
 H2L  C22  C23  aromatic  1.384  0.020  1.384
 H2L  C10  C09  single    1.523  0.020  1.523
 H2L  C10  C11  single    1.496  0.020  1.496
 H2L  C06  C05  aromatic  1.382  0.020  1.382
 H2L  C23  C24  aromatic  1.388  0.020  1.388
 H2L  C16  C17  aromatic  1.381  0.020  1.381
 H2L  C16  C15  aromatic  1.400  0.020  1.400
 H2L  C17  C18  aromatic  1.406  0.020  1.406
 H2L  C11  C15  aromatic  1.433  0.020  1.433
 H2L  C11  C12  aromatic  1.368  0.020  1.368
 H2L  C15  C14  aromatic  1.413  0.020  1.413
 H2L  C05  C04  aromatic  1.396  0.020  1.396
 H2L  C24  C04  aromatic  1.395  0.020  1.395
 H2L  C18  C19  aromatic  1.381  0.020  1.381
 H2L  C04  N03  single    1.394  0.020  1.394
 H2L  C12  N13  aromatic  1.367  0.020  1.367
 H2L  C14  C19  aromatic  1.395  0.020  1.395
 H2L  C14  N13  aromatic  1.362  0.020  1.362
 H2L  N03  C02  single    1.361  0.020  1.361
 H2L  O01  C02  double    1.217  0.020  1.217
 H2L  C02  N25  single    1.370  0.020  1.370
 H2L  N25  C26  single    1.372  0.020  1.372
 H2L  S30  C26  aromatic  1.732  0.020  1.732
 H2L  S30  C29  aromatic  1.725  0.020  1.725
 H2L  C26  N27  aromatic  1.294  0.020  1.294
 H2L  N27  C28  aromatic  1.368  0.020  1.368
 H2L  C29  C28  aromatic  1.352  0.020  1.352
 H2L  C10  H1   single    0.970  0.020  1.090
 H2L  C10  H2   single    0.970  0.020  1.090
 H2L  C17  H3   single    0.930  0.020  1.080
 H2L  C22  H4   single    0.930  0.020  1.080
 H2L  C24  H5   single    0.930  0.020  1.080
 H2L  C28  H6   single    0.930  0.020  1.080
 H2L  C05  H7   single    0.930  0.020  1.080
 H2L  C09  H8   single    0.970  0.020  1.090
 H2L  C09  H9   single    0.970  0.020  1.090
 H2L  C12  H10  single    0.930  0.020  1.080
 H2L  C16  H11  single    0.930  0.020  1.080
 H2L  C18  H12  single    0.930  0.020  1.080
 H2L  C19  H13  single    0.930  0.020  1.080
 H2L  C23  H14  single    0.930  0.020  1.080
 H2L  C29  H15  single    0.930  0.020  1.080
 H2L  N03  H16  single    0.860  0.020  1.020
 H2L  N08  H17  single    0.890  0.020  1.040
 H2L  N13  H18  single    0.860  0.020  1.020
 H2L  N25  H19  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
 H2L  H2   C10  H1   106.21  3.000
 H2L  H2   C10  C11  111.00  3.000
 H2L  H1   C10  C11  109.24  3.000
 H2L  H2   C10  C09  108.97  3.000
 H2L  H1   C10  C09  109.05  3.000
 H2L  C11  C10  C09  112.17  3.000
 H2L  C16  C15  C14  118.99  3.000
 H2L  C14  C15  C11  107.23  3.000
 H2L  C16  C15  C11  133.78  3.000
 H2L  H3   C17  C18  119.22  3.000
 H2L  H3   C17  C16  119.74  3.000
 H2L  C18  C17  C16  121.04  3.000
 H2L  H4   C22  C23  120.40  3.000
 H2L  H4   C22  C06  121.73  3.000
 H2L  C23  C22  C06  117.87  3.000
 H2L  H5   C24  C23  119.11  3.000
 H2L  H5   C24  C04  121.06  3.000
 H2L  C23  C24  C04  119.83  3.000
 H2L  S30  C26  N27  115.31  3.000
 H2L  N27  C26  N25  121.12  3.000
 H2L  S30  C26  N25  123.57  3.000
 H2L  H6   C28  N27  119.22  3.000
 H2L  H6   C28  C29  124.94  3.000
 H2L  N27  C28  C29  115.84  3.000
 H2L  O01  C02  N25  121.44  3.000
 H2L  N25  C02  N03  113.29  3.000
 H2L  O01  C02  N03  125.27  3.000
 H2L  N03  C04  C05  116.40  3.000
 H2L  N03  C04  C24  124.50  3.000
 H2L  C05  C04  C24  119.08  3.000
 H2L  H7   C05  C06  120.63  3.000
 H2L  H7   C05  C04  119.55  3.000
 H2L  C06  C05  C04  119.81  3.000
 H2L  S07  C06  C05  119.11  3.000
 H2L  C05  C06  C22  121.78  3.000
 H2L  S07  C06  C22  119.04  3.000
 H2L  H9   C09  H8   107.72  3.000
 H2L  H9   C09  N08  111.51  3.000
 H2L  H8   C09  N08  108.14  3.000
 H2L  H9   C09  C10  109.93  3.000
 H2L  H8   C09  C10  109.91  3.000
 H2L  N08  C09  C10  109.59  3.000
 H2L  C12  C11  C15  105.95  3.000
 H2L  C12  C11  C10  127.68  3.000
 H2L  C15  C11  C10  126.37  3.000
 H2L  H10  C12  N13  119.91  3.000
 H2L  H10  C12  C11  129.93  3.000
 H2L  N13  C12  C11  110.16  3.000
 H2L  N13  C14  C19  130.55  3.000
 H2L  N13  C14  C15  107.24  3.000
 H2L  C19  C14  C15  122.21  3.000
 H2L  H11  C16  C17  120.30  3.000
 H2L  H11  C16  C15  120.70  3.000
 H2L  C17  C16  C15  119.00  3.000
 H2L  H12  C18  C19  119.39  3.000
 H2L  H12  C18  C17  119.30  3.000
 H2L  C19  C18  C17  121.30  3.000
 H2L  H13  C19  C18  121.23  3.000
 H2L  H13  C19  C14  121.32  3.000
 H2L  C18  C19  C14  117.45  3.000
 H2L  H14  C23  C24  118.88  3.000
 H2L  H14  C23  C22  119.50  3.000
 H2L  C24  C23  C22  121.62  3.000
 H2L  H15  C29  S30  121.46  3.000
 H2L  H15  C29  C28  128.58  3.000
 H2L  S30  C29  C28  109.96  3.000
 H2L  H17  N08  S07  111.54  3.000
 H2L  H17  N08  C09  113.54  3.000
 H2L  S07  N08  C09  118.72  3.000
 H2L  H18  N13  C14  125.75  3.000
 H2L  H18  N13  C12  124.83  3.000
 H2L  C14  N13  C12  109.42  3.000
 H2L  H19  N25  C02  121.11  3.000
 H2L  H19  N25  C26  114.93  3.000
 H2L  C02  N25  C26  123.94  3.000
 H2L  C28  N27  C26  110.49  3.000
 H2L  O21  S07  O20  120.02  3.000
 H2L  O21  S07  N08  107.22  3.000
 H2L  O20  S07  N08  106.35  3.000
 H2L  O21  S07  C06  107.80  3.000
 H2L  N08  S07  C06  106.34  3.000
 H2L  O20  S07  C06  108.35  3.000
 H2L  C29  S30  C26   88.40  3.000
 H2L  H16  N03  C04  114.90  3.000
 H2L  H16  N03  C02  117.24  3.000
 H2L  C04  N03  C02  127.47  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
 H2L  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 H2L  CONST_02  N13  C12  C11  C15     0.00   0.0  0
 H2L  CONST_03  C18  C19  C14  C15     0.00   0.0  0
 H2L  CONST_04  C12  N13  C14  C15     0.00   0.0  0
 H2L  CONST_05  C11  C15  C16  C17   180.00   0.0  0
 H2L  CONST_06  C14  C15  C16  C17     0.00   0.0  0
 H2L  CONST_07  C14  C19  C18  C17     0.00   0.0  0
 H2L  CONST_08  C04  C05  C06  C22     0.00   0.0  0
 H2L  CONST_09  C04  C24  C23  C22     0.00   0.0  0
 H2L  CONST_10  C06  C22  C23  C24     0.00   0.0  0
 H2L  CONST_11  C06  C05  C04  C24     0.00   0.0  0
 H2L  CONST_12  C28  C29  S30  C26     0.00   0.0  0
 H2L  CONST_13  C29  C28  N27  C26     0.00   0.0  0
 H2L  CONST_14  S30  C26  N27  C28     0.00   0.0  0
 H2L  CONST_15  C23  C22  C06  C05     0.00   0.0  0
 H2L  CONST_16  C23  C24  C04  C05     0.00   0.0  0
 H2L  CONST_17  C19  C14  C15  C11   180.00   0.0  0
 H2L  CONST_18  N13  C14  C15  C11     0.00   0.0  0
 H2L  CONST_19  C14  N13  C12  C11     0.00   0.0  0
 H2L  CONST_20  C16  C15  C11  C12   180.00   0.0  0
 H2L  CONST_21  C14  C15  C11  C12     0.00   0.0  0
 H2L  CONST_22  C19  C14  N13  C12   180.00   0.0  0
 H2L  CONST_23  C19  C18  C17  C16     0.00   0.0  0
 H2L  CONST_24  C19  C14  C15  C16     0.00   0.0  0
 H2L  CONST_25  N13  C14  C15  C16   180.00   0.0  0
 H2L  CONST_26  N13  C14  C19  C18   180.00   0.0  0
 H2L  CONST_27  N27  C26  S30  C29     0.00   0.0  0
 H2L  CONST_28  S30  C29  C28  N27     0.00   0.0  0
 H2L  CONST_29  C16  C15  C11  C10     0.00   0.0  0
 H2L  CONST_30  C14  C15  C11  C10   180.00   0.0  0
 H2L  CONST_31  N13  C12  C11  C10   180.00   0.0  0
 H2L  CONST_32  N25  C26  N27  C28   180.00   0.0  0
 H2L  CONST_33  S07  C06  C05  C04   180.00   0.0  0
 H2L  CONST_34  N03  C04  C05  C06   180.00   0.0  0
 H2L  CONST_35  S07  C06  C22  C23   180.00   0.0  0
 H2L  CONST_36  N03  C04  C24  C23   180.00   0.0  0
 H2L  CONST_37  N25  C26  S30  C29   180.00   0.0  0
 H2L  CONST_38  H3   C17  C16  C15   180.00   0.0  0
 H2L  CONST_39  H10  C12  C11  C15   180.00   0.0  0
 H2L  CONST_40  H13  C19  C14  C15   180.00   0.0  0
 H2L  CONST_41  H18  N13  C14  C15   180.00   0.0  0
 H2L  CONST_42  H7   C05  C06  C22   180.00   0.0  0
 H2L  CONST_43  H5   C24  C23  C22   180.00   0.0  0
 H2L  CONST_44  H4   C22  C23  C24   180.00   0.0  0
 H2L  CONST_45  H15  C29  S30  C26   180.00   0.0  0
 H2L  CONST_46  H6   C28  N27  C26   180.00   0.0  0
 H2L  CONST_47  H14  C23  C24  C04   180.00   0.0  0
 H2L  CONST_48  H11  C16  C15  C11     0.00   0.0  0
 H2L  CONST_49  H12  C18  C19  C14   180.00   0.0  0
 H2L  CONST_52  S30  C26  N25  C02     0.00   0.0  0
 H2L  CONST_53  N27  C26  N25  C02   180.00   0.0  0
 H2L  CONST_54  H16  N03  C04  C24   180.00   0.0  0
 H2L  CONST_55  H19  N25  C26  N27     0.00   0.0  0
 H2L  CONST_56  O01  C02  N25  C26     0.00   0.0  0
 H2L  CONST_57  O01  C02  N03  C04     0.00   0.0  0
 H2L  CONST_58  N03  C02  N25  C26   180.00   0.0  0
 H2L  CONST_59  N25  C02  N03  C04   180.00   0.0  0
 H2L  Var_01    C09  C10  C11  C15   140.07  30.0  2
 H2L  Var_02    O20  S07  C06  C22    35.19  30.0  1
 H2L  Var_03    C09  N08  S07  C06   -57.78  30.0  1
 H2L  Var_04    N08  C09  C10  C11  -178.66  30.0  3
 H2L  Var_05    S07  N08  C09  C10  -166.41  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
 H2L  plan-1  C26  0.020
 H2L  plan-1  C28  0.020
 H2L  plan-1  C29  0.020
 H2L  plan-1  N25  0.020
 H2L  plan-1  N27  0.020
 H2L  plan-1  S30  0.020
 H2L  plan-1  H6   0.020
 H2L  plan-1  H15  0.020
 H2L  plan-2  C22  0.020
 H2L  plan-2  C24  0.020
 H2L  plan-2  C04  0.020
 H2L  plan-2  C05  0.020
 H2L  plan-2  C06  0.020
 H2L  plan-2  C23  0.020
 H2L  plan-2  S07  0.020
 H2L  plan-2  H4   0.020
 H2L  plan-2  H5   0.020
 H2L  plan-2  H7   0.020
 H2L  plan-2  H14  0.020
 H2L  plan-2  N03  0.020
 H2L  plan-3  C10  0.020
 H2L  plan-3  C15  0.020
 H2L  plan-3  C17  0.020
 H2L  plan-3  C11  0.020
 H2L  plan-3  C12  0.020
 H2L  plan-3  C14  0.020
 H2L  plan-3  C16  0.020
 H2L  plan-3  C18  0.020
 H2L  plan-3  C19  0.020
 H2L  plan-3  N13  0.020
 H2L  plan-3  H3   0.020
 H2L  plan-3  H10  0.020
 H2L  plan-3  H11  0.020
 H2L  plan-3  H12  0.020
 H2L  plan-3  H13  0.020
 H2L  plan-3  H18  0.020
 H2L  plan-4  C26  0.020
 H2L  plan-4  C02  0.020
 H2L  plan-4  C04  0.020
 H2L  plan-4  N25  0.020
 H2L  plan-4  O01  0.020
 H2L  plan-4  H16  0.020
 H2L  plan-4  H19  0.020
 H2L  plan-4  N03  0.020

