# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 09:40:21 2022
#   Inital geometry file: a 167 line input string
#   Ligand name: N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CCN(Cc2occc2)C(=O)CN(CCC(O)=O)CCc3ccccc3)cc1
#
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
 U77  U77  N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine  ligand  66  36  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_U77
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
 U77  C01   C  CR16   0  -0.204  -25.0641   3.4851  15.8192
 U77  C02   C  CR16   0  -0.291  -24.4818   4.1282  14.7419
 U77  C03   C  CR6    0   0.131  -25.2611   4.6593  13.7145
 U77  C04   C  CR16   0  -0.288  -26.6447   4.5233  13.7846
 U77  C05   C  CR16   0  -0.219  -27.2461   3.8862  14.8595
 U77  C06   C  CR6    0  -0.222  -26.4479   3.3752  15.8718
 U77  C07   C  CH2    0  -0.517  -24.6223   5.4437  12.6073
 U77  C08   C  CH2    0  -0.306  -24.6494   6.9342  12.9632
 U77  C10   C  C      0   0.555  -24.4846   8.2829  10.9456
 U77  C11   C  CH2    0  -0.443  -22.5013   7.9891  12.3925
 U77  C13   C  CH2    0  -0.453  -23.6599   9.2758  10.1298
 U77  C14   C  CR5    0   0.377  -22.3372   9.1279  13.3445
 U77  C16   C  CH2    0  -0.265  -24.8319  11.3441   9.8177
 U77  C17   C  CH2    0  -0.276  -23.8256  10.2536   7.9269
 U77  C18   C  CH2    0  -0.542  -25.7451  11.2227  11.0383
 U77  C19   C  CR6    0   0.140  -26.0479  12.5767  11.6156
 U77  C20   C  CR16   0  -0.312  -27.2034  13.2710  11.2648
 U77  C21   C  CR16   0  -0.238  -27.4634  14.5325  11.7857
 U77  C22   C  CR16   0  -0.272  -26.5662  15.1210  12.6672
 U77  C23   C  CR16   0  -0.238  -25.4080  14.4401  13.0215
 U77  C24   C  CR16   0  -0.308  -25.1540  13.1796  12.4993
 U77  C25   C  CH2    0  -0.578  -23.7856   8.9792   7.0996
 U77  C26   C  CR15   0  -0.381  -23.2178   9.9695  13.9382
 U77  C27   C  CR15   0  -0.327  -22.4385  10.8458  14.7575
 U77  C28   C  CR15   0  -0.013  -21.1521  10.4648  14.5947
 U77  C34   C  C      0   0.406  -25.1845   8.4107   6.7879
 U77  N09   N  NT     0  -0.457  -23.8884   7.7684  12.0529
 U77  N15   N  NT     0  -0.406  -24.4580  10.0713   9.2282
 U77  N33   N  NC2    0  -0.889  -26.9025   0.9960  16.9312
 U77  O12   O  O      0  -0.476  -25.6163   7.9631  10.6276
 U77  O29   O  O      0  -0.411  -21.0815   9.4207  13.7383
 U77  O31   O  OS     0  -0.647  -28.6077   2.9228  17.2722
 U77  O32   O  OS     0  -0.662  -26.4101   2.8849  18.4642
 U77  O35   O  O      0  -0.615  -26.0307   9.2259   6.3658
 U77  O36   O  OC    -1  -0.614  -25.3490   7.1857   6.9550
 U77  S30   S  S      0   1.359  -27.1899   2.5900  17.2709
 U77  H011  H  HCR6   0   0.281  -24.4423   3.0820  16.6077
 U77  H021  H  HCR6   0   0.264  -23.4037   4.2246  14.7005
 U77  H041  H  HCR6   0   0.264  -27.2646   4.9265  12.9929
 U77  H051  H  HCR6   0   0.280  -28.3231   3.7984  14.9013
 U77  H072  H  HCH2   0   0.262  -25.1485   5.2829  11.6652
 U77  H071  H  HCH2   0   0.258  -23.5888   5.1186  12.4681
 U77  H082  H  HCH2   0   0.261  -24.2335   7.0755  13.9632
 U77  H081  H  HCH2   0   0.263  -25.6805   7.2850  13.0021
 U77  H112  H  HCH2   0   0.294  -22.1079   7.0707  12.8402
 U77  H111  H  HCH2   0   0.292  -21.8986   8.1433  11.4955
 U77  H132  H  HCH2   0   0.291  -22.9310   8.6871   9.5641
 U77  H131  H  HCH2   0   0.248  -23.0621   9.9110  10.7992
 U77  H162  H  HCH2   0   0.193  -23.9422  11.9322  10.1049
 U77  H161  H  HCH2   0   0.238  -25.3577  11.9283   9.0585
 U77  H172  H  HCH2   0   0.192  -22.8101  10.6721   8.0246
 U77  H171  H  HCH2   0   0.221  -24.4109  10.9927   7.3786
 U77  H182  H  HCH2   0   0.242  -26.6665  10.7129  10.7520
 U77  H181  H  HCH2   0   0.249  -25.2690  10.6161  11.8109
 U77  H201  H  HCR6   0   0.245  -27.9108  12.8165  10.5806
 U77  H211  H  HCR6   0   0.250  -28.3702  15.0536  11.5056
 U77  H221  H  HCR6   0   0.250  -26.7691  16.1019  13.0776
 U77  H231  H  HCR6   0   0.249  -24.7040  14.8894  13.7104
 U77  H241  H  HCR6   0   0.249  -24.2509  12.6520  12.7869
 U77  H252  H  HCH2   0   0.204  -23.1590   8.2185   7.5718
 U77  H251  H  HCH2   0   0.226  -23.2900   9.2231   6.1528
 U77  H261  H  HCR5   0   0.267  -24.2896   9.9680  13.8220
 U77  H271  H  HCR5   0   0.262  -22.7963  11.6493  15.3805
 U77  H281  H  HCR5   0   0.276  -20.2192  10.8224  14.9993
 U77  H332  H  HNC2   0   0.416  -26.9971   0.4154  17.7598
 U77  H331  H  HNC2   0   0.413  -27.4930   0.6412  16.1852

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
 U77  O35  C34   deloc     1.248  0.020  1.248
 U77  C34  C25   single    1.542  0.020  1.542
 U77  C34  O36   deloc     1.247  0.020  1.247
 U77  C25  C17   single    1.520  0.020  1.520
 U77  C17  N15   single    1.458  0.020  1.458
 U77  N15  C16   single    1.452  0.020  1.452
 U77  N15  C13   single    1.443  0.020  1.443
 U77  C16  C18   single    1.529  0.020  1.529
 U77  C13  C10   single    1.527  0.020  1.527
 U77  C18  C19   single    1.503  0.020  1.503
 U77  C20  C19   aromatic  1.393  0.020  1.393
 U77  C20  C21   aromatic  1.389  0.020  1.389
 U77  C19  C24   aromatic  1.394  0.020  1.394
 U77  O12  C10   double    1.218  0.020  1.218
 U77  C21  C22   aromatic  1.389  0.020  1.389
 U77  C10  N09   single    1.359  0.020  1.359
 U77  C24  C23   aromatic  1.388  0.020  1.388
 U77  C22  C23   aromatic  1.389  0.020  1.389
 U77  N09  C11   single    1.445  0.020  1.445
 U77  N09  C08   single    1.450  0.020  1.450
 U77  C11  C14   single    1.493  0.020  1.493
 U77  C07  C08   single    1.533  0.020  1.533
 U77  C07  C03   single    1.500  0.020  1.500
 U77  C26  C14   aromatic  1.355  0.020  1.355
 U77  C26  C27   aromatic  1.431  0.020  1.431
 U77  C14  O29   aromatic  1.348  0.020  1.348
 U77  C03  C04   aromatic  1.392  0.020  1.392
 U77  C03  C02   aromatic  1.395  0.020  1.395
 U77  C04  C05   aromatic  1.387  0.020  1.387
 U77  C27  C28   aromatic  1.351  0.020  1.351
 U77  C02  C01   aromatic  1.383  0.020  1.383
 U77  O29  C28   aromatic  1.352  0.020  1.352
 U77  C05  C06   aromatic  1.387  0.020  1.387
 U77  C01  C06   aromatic  1.389  0.020  1.389
 U77  C06  S30   single    1.768  0.020  1.768
 U77  N33  S30   single    1.655  0.020  1.655
 U77  O31  S30   double    1.456  0.020  1.456
 U77  S30  O32   double    1.456  0.020  1.456
 U77  C01  H011  single    0.930  0.020  1.080
 U77  C02  H021  single    0.930  0.020  1.080
 U77  C04  H041  single    0.930  0.020  1.080
 U77  C05  H051  single    0.930  0.020  1.080
 U77  C07  H072  single    0.970  0.020  1.090
 U77  C07  H071  single    0.970  0.020  1.090
 U77  C08  H082  single    0.970  0.020  1.090
 U77  C08  H081  single    0.970  0.020  1.090
 U77  C11  H112  single    0.970  0.020  1.090
 U77  C11  H111  single    0.970  0.020  1.090
 U77  C13  H132  single    0.970  0.020  1.090
 U77  C13  H131  single    0.970  0.020  1.090
 U77  C16  H162  single    0.970  0.020  1.090
 U77  C16  H161  single    0.970  0.020  1.090
 U77  C17  H172  single    0.970  0.020  1.090
 U77  C17  H171  single    0.970  0.020  1.090
 U77  C18  H182  single    0.970  0.020  1.090
 U77  C18  H181  single    0.970  0.020  1.090
 U77  C20  H201  single    0.930  0.020  1.080
 U77  C21  H211  single    0.930  0.020  1.080
 U77  C22  H221  single    0.930  0.020  1.080
 U77  C23  H231  single    0.930  0.020  1.080
 U77  C24  H241  single    0.930  0.020  1.080
 U77  C25  H252  single    0.970  0.020  1.090
 U77  C25  H251  single    0.970  0.020  1.090
 U77  C26  H261  single    0.930  0.020  1.080
 U77  C27  H271  single    0.930  0.020  1.080
 U77  C28  H281  single    0.930  0.020  1.080
 U77  N33  H332  single    0.890  0.020  1.040
 U77  N33  H331  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
 U77  H011  C01  C06   121.02  3.000
 U77  H011  C01  C02   119.93  3.000
 U77  C06   C01  C02   119.05  3.000
 U77  H021  C02  C03   119.61  3.000
 U77  H021  C02  C01   119.35  3.000
 U77  C03   C02  C01   121.04  3.000
 U77  C07   C03  C04   120.77  3.000
 U77  C04   C03  C02   118.76  3.000
 U77  C07   C03  C02   120.34  3.000
 U77  H041  C04  C05   119.30  3.000
 U77  H041  C04  C03   119.71  3.000
 U77  C05   C04  C03   120.99  3.000
 U77  H051  C05  C06   121.01  3.000
 U77  H051  C05  C04   119.94  3.000
 U77  C06   C05  C04   119.05  3.000
 U77  S30   C06  C05   119.99  3.000
 U77  S30   C06  C01   118.90  3.000
 U77  C05   C06  C01   121.11  3.000
 U77  H071  C07  H072  107.60  3.000
 U77  H071  C07  C08   109.62  3.000
 U77  H072  C07  C08   109.59  3.000
 U77  H071  C07  C03   109.97  3.000
 U77  H072  C07  C03   110.79  3.000
 U77  C08   C07  C03   109.25  3.000
 U77  H081  C08  H082  106.62  3.000
 U77  H081  C08  N09   109.50  3.000
 U77  H082  C08  N09   107.48  3.000
 U77  H081  C08  C07   109.76  3.000
 U77  H082  C08  C07   109.37  3.000
 U77  N09   C08  C07   113.85  3.000
 U77  O12   C10  N09   121.40  3.000
 U77  N09   C10  C13   116.40  3.000
 U77  O12   C10  C13   122.21  3.000
 U77  H111  C11  H112  104.84  3.000
 U77  H111  C11  N09   111.01  3.000
 U77  H112  C11  N09   108.23  3.000
 U77  H111  C11  C14   110.82  3.000
 U77  H112  C11  C14   109.85  3.000
 U77  N09   C11  C14   111.82  3.000
 U77  H131  C13  H132  105.27  3.000
 U77  H131  C13  N15   111.26  3.000
 U77  H132  C13  N15   109.99  3.000
 U77  H131  C13  C10   110.12  3.000
 U77  H132  C13  C10   106.63  3.000
 U77  N15   C13  C10   113.17  3.000
 U77  O29   C14  C26   110.02  3.000
 U77  O29   C14  C11   117.01  3.000
 U77  C26   C14  C11   132.96  3.000
 U77  H161  C16  H162  106.47  3.000
 U77  H161  C16  N15   108.09  3.000
 U77  H162  C16  N15   111.41  3.000
 U77  H161  C16  C18   108.04  3.000
 U77  H162  C16  C18   108.41  3.000
 U77  N15   C16  C18   114.10  3.000
 U77  H171  C17  H172  106.36  3.000
 U77  H171  C17  N15   107.49  3.000
 U77  H172  C17  N15   111.57  3.000
 U77  H171  C17  C25   107.98  3.000
 U77  H172  C17  C25   110.01  3.000
 U77  N15   C17  C25   113.10  3.000
 U77  H181  C18  H182  107.12  3.000
 U77  H181  C18  C19   108.46  3.000
 U77  H182  C18  C19   110.58  3.000
 U77  H181  C18  C16   110.40  3.000
 U77  H182  C18  C16   109.39  3.000
 U77  C19   C18  C16   110.82  3.000
 U77  C24   C19  C20   118.42  3.000
 U77  C24   C19  C18   120.26  3.000
 U77  C20   C19  C18   121.30  3.000
 U77  H201  C20  C21   119.68  3.000
 U77  H201  C20  C19   119.43  3.000
 U77  C21   C20  C19   120.89  3.000
 U77  H211  C21  C22   120.09  3.000
 U77  H211  C21  C20   119.79  3.000
 U77  C22   C21  C20   120.12  3.000
 U77  H221  C22  C23   120.24  3.000
 U77  H221  C22  C21   120.24  3.000
 U77  C23   C22  C21   119.52  3.000
 U77  H231  C23  C24   119.82  3.000
 U77  H231  C23  C22   120.06  3.000
 U77  C24   C23  C22   120.12  3.000
 U77  H241  C24  C23   119.63  3.000
 U77  H241  C24  C19   119.44  3.000
 U77  C23   C24  C19   120.92  3.000
 U77  H251  C25  H252  105.60  3.000
 U77  H251  C25  C34   108.52  3.000
 U77  H252  C25  C34   110.54  3.000
 U77  H251  C25  C17   107.19  3.000
 U77  H252  C25  C17   111.32  3.000
 U77  C34   C25  C17   113.28  3.000
 U77  H261  C26  C27   127.18  3.000
 U77  H261  C26  C14   126.72  3.000
 U77  C27   C26  C14   106.10  3.000
 U77  H271  C27  C28   126.57  3.000
 U77  H271  C27  C26   127.36  3.000
 U77  C28   C27  C26   106.07  3.000
 U77  H281  C28  O29   116.66  3.000
 U77  H281  C28  C27   133.24  3.000
 U77  O29   C28  C27   110.10  3.000
 U77  O36   C34  O35   126.67  3.000
 U77  O36   C34  C25   117.05  3.000
 U77  O35   C34  C25   116.27  3.000
 U77  C11   N09  C10   123.71  3.000
 U77  C11   N09  C08   116.36  3.000
 U77  C10   N09  C08   119.93  3.000
 U77  C17   N15  C16   111.38  3.000
 U77  C16   N15  C13   111.84  3.000
 U77  C17   N15  C13   112.74  3.000
 U77  H331  N33  H332  110.20  3.000
 U77  H331  N33  S30   112.72  3.000
 U77  H332  N33  S30   111.51  3.000
 U77  C28   O29  C14   107.71  3.000
 U77  O32   S30  O31   118.33  3.000
 U77  O32   S30  N33   105.69  3.000
 U77  O31   S30  N33   112.91  3.000
 U77  O32   S30  C06   109.51  3.000
 U77  O31   S30  C06   107.93  3.000
 U77  N33   S30  C06   101.10  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
 U77  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 U77  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 U77  CONST_03  C05   C04  C03  C02     0.00   0.0  0
 U77  CONST_04  C05   C06  C01  C02     0.00   0.0  0
 U77  CONST_05  C06   C05  C04  C03     0.00   0.0  0
 U77  CONST_06  C06   C01  C02  C03     0.00   0.0  0
 U77  CONST_07  C28   C27  C26  C14     0.00   0.0  0
 U77  CONST_08  C27   C28  O29  C14     0.00   0.0  0
 U77  CONST_09  C22   C21  C20  C19     0.00   0.0  0
 U77  CONST_10  C22   C23  C24  C19     0.00   0.0  0
 U77  CONST_11  C23   C24  C19  C20     0.00   0.0  0
 U77  CONST_12  C23   C22  C21  C20     0.00   0.0  0
 U77  CONST_13  C24   C19  C20  C21     0.00   0.0  0
 U77  CONST_14  C24   C23  C22  C21     0.00   0.0  0
 U77  CONST_15  C28   O29  C14  C26     0.00   0.0  0
 U77  CONST_16  O29   C28  C27  C26     0.00   0.0  0
 U77  CONST_17  O29   C14  C26  C27     0.00   0.0  0
 U77  CONST_18  C07   C03  C02  C01   180.00   0.0  0
 U77  CONST_19  S30   C06  C01  C02   180.00   0.0  0
 U77  CONST_20  S30   C06  C05  C04   180.00   0.0  0
 U77  CONST_21  C07   C03  C04  C05   180.00   0.0  0
 U77  CONST_22  C27   C26  C14  C11   180.00   0.0  0
 U77  CONST_23  C28   O29  C14  C11   180.00   0.0  0
 U77  CONST_24  C21   C20  C19  C18   180.00   0.0  0
 U77  CONST_25  C23   C24  C19  C18   180.00   0.0  0
 U77  CONST_26  H051  C05  C06  C01   180.00   0.0  0
 U77  CONST_27  H041  C04  C03  C02   180.00   0.0  0
 U77  CONST_28  H011  C01  C02  C03   180.00   0.0  0
 U77  CONST_29  H021  C02  C03  C04   180.00   0.0  0
 U77  CONST_30  H271  C27  C26  C14   180.00   0.0  0
 U77  CONST_31  H281  C28  O29  C14   180.00   0.0  0
 U77  CONST_32  H211  C21  C20  C19   180.00   0.0  0
 U77  CONST_33  H231  C23  C24  C19   180.00   0.0  0
 U77  CONST_34  H241  C24  C19  C20   180.00   0.0  0
 U77  CONST_35  H221  C22  C21  C20   180.00   0.0  0
 U77  CONST_36  H201  C20  C21  C22   180.00   0.0  0
 U77  CONST_37  H261  C26  C27  C28   180.00   0.0  0
 U77  CONST_38  C13   C10  N09  C08   180.00   0.0  0
 U77  CONST_39  O12   C10  N09  C08     0.00   0.0  0
 U77  CONST_40  C13   C10  N09  C11     0.00   0.0  0
 U77  CONST_41  O12   C10  N09  C11   180.00   0.0  0
 U77  Var_01    N33   S30  C06  C01   -76.70  30.0  2
 U77  Var_02    C08   C07  C03  C02   -93.01  30.0  2
 U77  Var_03    C20   C19  C18  C16    95.04  30.0  2
 U77  Var_04    N09   C11  C14  C26     0.21  30.0  3
 U77  Var_05    N09   C08  C07  C03   171.66  30.0  3
 U77  Var_06    C14   C11  N09  C08   -85.25  30.0  3
 U77  Var_07    N15   C16  C18  C19   178.11  30.0  1
 U77  Var_08    H332  N33  S30  C06   161.89  30.0  3
 U77  Var_09    C10   N09  C08  C07    88.92  30.0  1
 U77  Var_10    C17   N15  C13  C10  -139.03  30.0  3
 U77  Var_11    C25   C17  N15  C13    70.13  30.0  3
 U77  Var_12    C18   C16  N15  C13   -64.55  30.0  3
 U77  Var_13    O35   C34  C25  C17    47.52  30.0  2
 U77  Var_14    N15   C17  C25  C34    60.64  30.0  3
 U77  Var_15    N15   C13  C10  N09  -162.55  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
 U77  plan-1  C11   0.020
 U77  plan-1  C14   0.020
 U77  plan-1  C26   0.020
 U77  plan-1  C27   0.020
 U77  plan-1  C28   0.020
 U77  plan-1  O29   0.020
 U77  plan-1  H261  0.020
 U77  plan-1  H271  0.020
 U77  plan-1  H281  0.020
 U77  plan-2  C01   0.020
 U77  plan-2  C02   0.020
 U77  plan-2  C03   0.020
 U77  plan-2  C04   0.020
 U77  plan-2  C05   0.020
 U77  plan-2  C06   0.020
 U77  plan-2  C07   0.020
 U77  plan-2  S30   0.020
 U77  plan-2  H011  0.020
 U77  plan-2  H021  0.020
 U77  plan-2  H041  0.020
 U77  plan-2  H051  0.020
 U77  plan-3  C18   0.020
 U77  plan-3  C19   0.020
 U77  plan-3  C20   0.020
 U77  plan-3  C21   0.020
 U77  plan-3  C22   0.020
 U77  plan-3  C23   0.020
 U77  plan-3  C24   0.020
 U77  plan-3  H201  0.020
 U77  plan-3  H211  0.020
 U77  plan-3  H221  0.020
 U77  plan-3  H231  0.020
 U77  plan-3  H241  0.020
 U77  plan-4  C08   0.020
 U77  plan-4  C10   0.020
 U77  plan-4  C11   0.020
 U77  plan-4  C13   0.020
 U77  plan-4  N09   0.020
 U77  plan-4  O12   0.020
 U77  plan-5  C25   0.020
 U77  plan-5  C34   0.020
 U77  plan-5  O35   0.020
 U77  plan-5  O36   0.020

