# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 06:57:12 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: N-{2-[2-(2-{[(4-sulfamoylphenyl)carbonyl]amino}ethoxy)ethoxy]ethyl}-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O
#
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
 EG3  EG3  N-{2-[2-(2-{[(4-sulfamoylphenyl)carbonyl]amino}ethoxy)ethoxy]ethyl}-L-phenylalaninamide  ligand  63  33  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EG3
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
 EG3  S     S  S     0   1.364   0.6843  -0.2794  -8.4015
 EG3  O1    O  OS    0  -0.648   0.8766  -1.7155  -8.5487
 EG3  O2    O  OS    0  -0.663  -0.0067   0.4360  -9.4636
 EG3  N1    N  NC2   0  -0.887   2.0924   0.5403  -8.1441
 EG3  C1    C  CR6   0  -0.021  -1.4860   0.4370  -4.4831
 EG3  C2    C  CR16  0  -0.259  -1.3793   1.4582  -5.4256
 EG3  C3    C  CR16  0  -0.206  -0.7028   1.2476  -6.6126
 EG3  C4    C  CR6   0  -0.207  -0.1519  -0.0033  -6.8629
 EG3  C5    C  CR16  0  -0.220  -0.2659  -1.0378  -5.9497
 EG3  C6    C  CR16  0  -0.275  -0.9314  -0.8091  -4.7541
 EG3  O3    O  O     0  -0.483  -3.1703   1.5154  -3.2112
 EG3  N2    N  NH1   0  -0.643  -1.8546   0.0220  -2.1439
 EG3  C8    C  CH2   0  -0.300  -2.4772   0.1659  -0.8451
 EG3  C9    C  CH2   0  -0.170  -2.1630  -1.0349   0.0182
 EG3  O4    O  O2    0  -0.491  -0.7679  -1.1145   0.1740
 EG3  C10   C  CH2   0  -0.167  -0.3389  -2.2915   0.8133
 EG3  C11   C  CH2   0  -0.169   1.1606  -2.2633   0.9559
 EG3  O5    O  O2    0  -0.485   1.5246  -1.2233   1.8281
 EG3  C12   C  CH2   0  -0.187   2.9107  -1.1324   2.0399
 EG3  C13   C  CH2   0  -0.287   3.1790  -0.0058   3.0113
 EG3  N3    N  NH1   0  -0.633   2.5130  -0.2498   4.2735
 EG3  C14   C  C     0   0.557   2.5074   0.6404   5.2741
 EG3  O6    O  O     0  -0.497   3.1437   1.6842   5.2381
 EG3  C15   C  CH1   0  -0.222   1.5950   0.2903   6.4436
 EG3  N4    N  NH2   0  -0.783   2.1395   0.8529   7.6578
 EG3  C16   C  CH2   0  -0.530   0.1616   0.7553   6.0827
 EG3  C17   C  CR6   0   0.128  -0.8172   0.4291   7.1721
 EG3  C18   C  CR16  0  -0.317  -1.1653   1.3731   8.1356
 EG3  C19   C  CR16  0  -0.242  -2.0398   1.0509   9.1662
 EG3  C20   C  CR16  0  -0.270  -2.5768  -0.2261   9.2510
 EG3  C21   C  CR16  0  -0.240  -2.2364  -1.1771   8.2963
 EG3  C22   C  CR16  0  -0.300  -1.3634  -0.8502   7.2686
 EG3  HN11  H  HNC2  0   0.422   2.5629   0.7537  -9.0191
 EG3  HN12  H  HNC2  0   0.418   2.7230   0.0537  -7.5146
 EG3  H2    H  HCR6  0   0.276  -1.8212   2.4253  -5.2286
 EG3  H3    H  HCR6  0   0.291  -0.6132   2.0509  -7.3313
 EG3  H5    H  HCR6  0   0.291   0.1463  -2.0155  -6.1567
 EG3  H6    H  HCR6  0   0.275  -1.0354  -1.6291  -4.0560
 EG3  HN2   H  HNH1  0   0.402  -0.9737  -0.4676  -2.1701
 EG3  H81   H  HCH2  0   0.257  -3.5576   0.2391  -0.9653
 EG3  H82   H  HCH2  0   0.247  -2.1419   1.0835  -0.3513
 EG3  H91   H  HCH2  0   0.213  -2.5590  -1.9454  -0.4523
 EG3  H92   H  HCH2  0   0.226  -2.6680  -0.9211   0.9862
 EG3  H101  H  HCH2  0   0.213  -0.6174  -3.1799   0.2306
 EG3  H102  H  HCH2  0   0.209  -0.8065  -2.3962   1.8021
 EG3  H111  H  HCH2  0   0.208   1.6292  -2.1326  -0.0298
 EG3  H112  H  HCH2  0   0.212   1.4904  -3.2379   1.3405
 EG3  H121  H  HCH2  0   0.227   3.4467  -0.9229   1.1050
 EG3  H122  H  HCH2  0   0.213   3.3097  -2.0783   2.4340
 EG3  H131  H  HCH2  0   0.243   2.8417   0.9417   2.5820
 EG3  H132  H  HCH2  0   0.247   4.2587   0.0742   3.1565
 EG3  HN3   H  HNH1  0   0.399   1.9307  -1.0685   4.3505
 EG3  H15   H  HCH1  0   0.261   1.5730  -0.7984   6.5593
 EG3  HN41  H  HNH2  0   0.343   2.1777   1.8624   7.5838
 EG3  HN42  H  HNH2  0   0.355   1.5223   0.6471   8.4337
 EG3  H161  H  HCH2  0   0.257   0.1760   1.8331   5.8982
 EG3  H162  H  HCH2  0   0.253  -0.1520   0.2765   5.1514
 EG3  H18   H  HCR6  0   0.250  -0.7575   2.3753   8.0736
 EG3  H19   H  HCR6  0   0.255  -2.3022   1.8003   9.9021
 EG3  H20   H  HCR6  0   0.254  -3.2584  -0.4778  10.0533
 EG3  H21   H  HCR6  0   0.254  -2.6538  -2.1746   8.3510
 EG3  H22   H  HCR6  0   0.247  -1.1074  -1.5978   6.5262
 EG3  C7    C  C     0   0.535  -2.2487   0.7121  -3.2226

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
 EG3  S    O1    double    1.456  0.020  1.456
 EG3  S    O2    double    1.455  0.020  1.455
 EG3  S    N1    single    1.650  0.020  1.650
 EG3  S    C4    single    1.773  0.020  1.773
 EG3  N1   HN11  single    0.890  0.020  1.040
 EG3  N1   HN12  single    0.890  0.020  1.040
 EG3  C1   C2    aromatic  1.394  0.020  1.394
 EG3  C1   C6    aromatic  1.391  0.020  1.391
 EG3  C1   C7    single    1.499  0.020  1.499
 EG3  C2   C3    aromatic  1.382  0.020  1.382
 EG3  C2   H2    single    0.930  0.020  1.080
 EG3  C3   C4    aromatic  1.390  0.020  1.390
 EG3  C3   H3    single    0.930  0.020  1.080
 EG3  C4   C5    aromatic  1.385  0.020  1.385
 EG3  C5   C6    aromatic  1.387  0.020  1.387
 EG3  C5   H5    single    0.930  0.020  1.080
 EG3  C6   H6    single    0.930  0.020  1.080
 EG3  C7   O3    double    1.223  0.020  1.223
 EG3  C7   N2    single    1.340  0.020  1.340
 EG3  N2   C8    single    1.448  0.020  1.448
 EG3  N2   HN2   single    0.860  0.020  1.020
 EG3  C8   C9    single    1.512  0.020  1.512
 EG3  C8   H81   single    0.970  0.020  1.090
 EG3  C8   H82   single    0.970  0.020  1.090
 EG3  C9   O4    single    1.406  0.020  1.406
 EG3  C9   H91   single    0.970  0.020  1.090
 EG3  C9   H92   single    0.970  0.020  1.090
 EG3  O4   C10   single    1.406  0.020  1.406
 EG3  C10  C11   single    1.507  0.020  1.507
 EG3  C10  H101  single    0.970  0.020  1.090
 EG3  C10  H102  single    0.970  0.020  1.090
 EG3  C11  O5    single    1.405  0.020  1.405
 EG3  C11  H111  single    0.970  0.020  1.090
 EG3  C11  H112  single    0.970  0.020  1.090
 EG3  O5   C12   single    1.405  0.020  1.405
 EG3  C12  C13   single    1.512  0.020  1.512
 EG3  C12  H121  single    0.970  0.020  1.090
 EG3  C12  H122  single    0.970  0.020  1.090
 EG3  C13  N3    single    1.448  0.020  1.448
 EG3  C13  H131  single    0.970  0.020  1.090
 EG3  C13  H132  single    0.970  0.020  1.090
 EG3  N3   C14   single    1.339  0.020  1.339
 EG3  N3   HN3   single    0.860  0.020  1.020
 EG3  C14  O6    double    1.223  0.020  1.223
 EG3  C14  C15   single    1.524  0.020  1.524
 EG3  C15  N4    single    1.445  0.020  1.445
 EG3  C15  C16   single    1.550  0.020  1.550
 EG3  C15  H15   single    0.970  0.020  1.090
 EG3  N4   HN41  single    0.890  0.020  1.040
 EG3  N4   HN42  single    0.890  0.020  1.040
 EG3  C16  C17   single    1.500  0.020  1.500
 EG3  C16  H161  single    0.970  0.020  1.090
 EG3  C16  H162  single    0.970  0.020  1.090
 EG3  C17  C18   aromatic  1.393  0.020  1.393
 EG3  C17  C22   aromatic  1.394  0.020  1.394
 EG3  C18  C19   aromatic  1.390  0.020  1.390
 EG3  C18  H18   single    0.930  0.020  1.080
 EG3  C19  C20   aromatic  1.388  0.020  1.388
 EG3  C19  H19   single    0.930  0.020  1.080
 EG3  C20  C21   aromatic  1.390  0.020  1.390
 EG3  C20  H20   single    0.930  0.020  1.080
 EG3  C21  C22   aromatic  1.387  0.020  1.387
 EG3  C21  H21   single    0.930  0.020  1.080
 EG3  C22  H22   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
 EG3  C4    S    N1    100.94  3.000
 EG3  C4    S    O2    109.45  3.000
 EG3  N1    S    O2    105.96  3.000
 EG3  C4    S    O1    107.68  3.000
 EG3  N1    S    O1    113.14  3.000
 EG3  O2    S    O1    118.28  3.000
 EG3  HN12  N1   HN11  110.30  3.000
 EG3  HN12  N1   S     112.88  3.000
 EG3  HN11  N1   S     111.42  3.000
 EG3  C7    C1   C6    122.10  3.000
 EG3  C7    C1   C2    118.24  3.000
 EG3  C6    C1   C2    119.62  3.000
 EG3  H2    C2   C3    119.52  3.000
 EG3  H2    C2   C1    120.05  3.000
 EG3  C3    C2   C1    120.43  3.000
 EG3  H3    C3   C4    121.07  3.000
 EG3  H3    C3   C2    119.86  3.000
 EG3  C4    C3   C2    119.07  3.000
 EG3  C5    C4   C3    121.41  3.000
 EG3  C5    C4   S     119.66  3.000
 EG3  C3    C4   S     118.92  3.000
 EG3  H5    C5   C6    119.81  3.000
 EG3  H5    C5   C4    121.20  3.000
 EG3  C6    C5   C4    118.99  3.000
 EG3  H6    C6   C5    118.50  3.000
 EG3  H6    C6   C1    121.00  3.000
 EG3  C5    C6   C1    120.47  3.000
 EG3  HN2   N2   C8    116.58  3.000
 EG3  HN2   N2   C7    119.09  3.000
 EG3  C8    N2   C7    123.00  3.000
 EG3  H82   C8   H81   107.29  3.000
 EG3  H82   C8   C9    110.15  3.000
 EG3  H81   C8   C9    108.81  3.000
 EG3  H82   C8   N2    110.88  3.000
 EG3  H81   C8   N2    109.52  3.000
 EG3  C9    C8   N2    110.12  3.000
 EG3  H92   C9   H91   107.32  3.000
 EG3  H92   C9   O4    111.39  3.000
 EG3  H91   C9   O4    110.99  3.000
 EG3  H92   C9   C8    109.00  3.000
 EG3  H91   C9   C8    109.80  3.000
 EG3  O4    C9   C8    108.32  3.000
 EG3  C10   O4   C9    113.60  3.000
 EG3  H102  C10  H101  107.00  3.000
 EG3  H102  C10  C11   109.89  3.000
 EG3  H101  C10  C11   108.52  3.000
 EG3  H102  C10  O4    111.04  3.000
 EG3  H101  C10  O4    111.01  3.000
 EG3  C11   C10  O4    109.32  3.000
 EG3  H112  C11  H111  106.95  3.000
 EG3  H112  C11  O5    111.19  3.000
 EG3  H111  C11  O5    110.98  3.000
 EG3  H112  C11  C10   108.39  3.000
 EG3  H111  C11  C10   109.98  3.000
 EG3  O5    C11  C10   109.29  3.000
 EG3  C12   O5   C11   113.39  3.000
 EG3  H122  C12  H121  106.99  3.000
 EG3  H122  C12  C13   110.27  3.000
 EG3  H121  C12  C13   108.57  3.000
 EG3  H122  C12  O5    110.87  3.000
 EG3  H121  C12  O5    111.44  3.000
 EG3  C13   C12  O5    108.68  3.000
 EG3  H132  C13  H131  107.07  3.000
 EG3  H132  C13  N3    110.56  3.000
 EG3  H131  C13  N3    110.27  3.000
 EG3  H132  C13  C12   108.39  3.000
 EG3  H131  C13  C12   109.80  3.000
 EG3  N3    C13  C12   110.67  3.000
 EG3  HN3   N3   C14   118.72  3.000
 EG3  HN3   N3   C13   117.99  3.000
 EG3  C14   N3   C13   122.77  3.000
 EG3  C15   C14  O6    122.02  3.000
 EG3  C15   C14  N3    115.03  3.000
 EG3  O6    C14  N3    122.90  3.000
 EG3  H15   C15  C16   107.72  3.000
 EG3  H15   C15  N4    107.82  3.000
 EG3  C16   C15  N4    115.31  3.000
 EG3  H15   C15  C14   108.76  3.000
 EG3  C16   C15  C14   107.83  3.000
 EG3  N4    C15  C14   109.26  3.000
 EG3  HN42  N4   HN41  106.35  3.000
 EG3  HN42  N4   C15   109.58  3.000
 EG3  HN41  N4   C15   109.93  3.000
 EG3  H162  C16  H161  106.96  3.000
 EG3  H162  C16  C17   109.64  3.000
 EG3  H161  C16  C17   110.20  3.000
 EG3  H162  C16  C15   109.41  3.000
 EG3  H161  C16  C15   108.84  3.000
 EG3  C17   C16  C15   111.66  3.000
 EG3  C22   C17  C18   118.42  3.000
 EG3  C22   C17  C16   120.35  3.000
 EG3  C18   C17  C16   121.18  3.000
 EG3  H18   C18  C19   119.58  3.000
 EG3  H18   C18  C17   119.54  3.000
 EG3  C19   C18  C17   120.87  3.000
 EG3  H19   C19  C20   120.11  3.000
 EG3  H19   C19  C18   119.75  3.000
 EG3  C20   C19  C18   120.14  3.000
 EG3  H20   C20  C21   120.28  3.000
 EG3  H20   C20  C19   120.19  3.000
 EG3  C21   C20  C19   119.53  3.000
 EG3  H21   C21  C22   119.81  3.000
 EG3  H21   C21  C20   120.08  3.000
 EG3  C22   C21  C20   120.11  3.000
 EG3  H22   C22  C21   119.56  3.000
 EG3  H22   C22  C17   119.51  3.000
 EG3  C21   C22  C17   120.93  3.000
 EG3  N2    C7   O3    123.55  3.000
 EG3  N2    C7   C1    115.65  3.000
 EG3  O3    C7   C1    120.80  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
 EG3  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 EG3  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 EG3  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 EG3  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 EG3  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 EG3  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 EG3  CONST_07  C20   C19  C18  C17     0.00   0.0  0
 EG3  CONST_08  C20   C21  C22  C17     0.00   0.0  0
 EG3  CONST_09  C21   C22  C17  C18     0.00   0.0  0
 EG3  CONST_10  C21   C20  C19  C18     0.00   0.0  0
 EG3  CONST_11  C22   C17  C18  C19     0.00   0.0  0
 EG3  CONST_12  C22   C21  C20  C19     0.00   0.0  0
 EG3  CONST_13  C2    C3   C4   S     180.00   0.0  0
 EG3  CONST_14  C6    C5   C4   S     180.00   0.0  0
 EG3  CONST_15  C7    C1   C2   C3    180.00   0.0  0
 EG3  CONST_16  C7    C1   C6   C5    180.00   0.0  0
 EG3  CONST_17  C19   C18  C17  C16   180.00   0.0  0
 EG3  CONST_18  C21   C22  C17  C16   180.00   0.0  0
 EG3  CONST_19  H3    C3   C2   C1    180.00   0.0  0
 EG3  CONST_20  H5    C5   C6   C1    180.00   0.0  0
 EG3  CONST_21  H6    C6   C1   C2    180.00   0.0  0
 EG3  CONST_22  H2    C2   C3   C4    180.00   0.0  0
 EG3  CONST_23  H19   C19  C18  C17   180.00   0.0  0
 EG3  CONST_24  H21   C21  C22  C17   180.00   0.0  0
 EG3  CONST_25  H22   C22  C17  C18   180.00   0.0  0
 EG3  CONST_26  H20   C20  C19  C18   180.00   0.0  0
 EG3  CONST_27  H18   C18  C19  C20   180.00   0.0  0
 EG3  CONST_28  C8    N2   C7   C1    180.00   0.0  0
 EG3  CONST_29  HN2   N2   C7   C1      0.00   0.0  0
 EG3  CONST_30  C8    N2   C7   O3      0.00   0.0  0
 EG3  CONST_31  O6    C14  N3   C13     0.00   0.0  0
 EG3  CONST_32  C15   C14  N3   C13   180.00   0.0  0
 EG3  CONST_33  HN3   N3   C14  O6    180.00   0.0  0
 EG3  Var_01    C3    C4   S    O1   -166.64  30.0  2
 EG3  Var_02    O3    C7   C1   C2     29.33  30.0  2
 EG3  Var_03    C18   C17  C16  C15    95.94  30.0  2
 EG3  Var_04    HN11  N1   S    C4   -160.91  30.0  3
 EG3  Var_05    C9    C8   N2   C7    160.55  30.0  3
 EG3  Var_06    O4    C9   C8   N2     60.34  30.0  3
 EG3  Var_07    C11   C10  O4   C9   -178.80  30.0  3
 EG3  Var_08    O5    C11  C10  O4     65.63  30.0  3
 EG3  Var_09    C13   C12  O5   C11  -178.78  30.0  3
 EG3  Var_10    N3    C13  C12  O5     59.77  30.0  3
 EG3  Var_11    C14   N3   C13  C12  -174.99  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 EG3  chir_01  C15  C14  N4  C16  negativ

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
 EG3  plan-1  S    0.020
 EG3  plan-1  C1   0.020
 EG3  plan-1  C2   0.020
 EG3  plan-1  C3   0.020
 EG3  plan-1  C4   0.020
 EG3  plan-1  C5   0.020
 EG3  plan-1  C6   0.020
 EG3  plan-1  H2   0.020
 EG3  plan-1  H3   0.020
 EG3  plan-1  H5   0.020
 EG3  plan-1  H6   0.020
 EG3  plan-1  C7   0.020
 EG3  plan-2  C16  0.020
 EG3  plan-2  C17  0.020
 EG3  plan-2  C18  0.020
 EG3  plan-2  C19  0.020
 EG3  plan-2  C20  0.020
 EG3  plan-2  C21  0.020
 EG3  plan-2  C22  0.020
 EG3  plan-2  H18  0.020
 EG3  plan-2  H19  0.020
 EG3  plan-2  H20  0.020
 EG3  plan-2  H21  0.020
 EG3  plan-2  H22  0.020
 EG3  plan-3  C13  0.020
 EG3  plan-3  N3   0.020
 EG3  plan-3  C14  0.020
 EG3  plan-3  O6   0.020
 EG3  plan-3  C15  0.020
 EG3  plan-3  HN3  0.020
 EG3  plan-4  C1   0.020
 EG3  plan-4  O3   0.020
 EG3  plan-4  N2   0.020
 EG3  plan-4  C8   0.020
 EG3  plan-4  HN2  0.020
 EG3  plan-4  C7   0.020

