# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:28:17 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: N-(2-{2-[2-(glycylamino)ethoxy]ethoxy}ethyl)-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC(=O)NCCOCCOCCNC(=O)c1ccc(cc1)[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
 EG1  EG1  N-(2-{2-[2-(glycylamino)ethoxy]ethoxy}ethyl)-4-sulfamoylbenzamide  ligand  50  26  .  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_EG1
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
 EG1  S     S  S     0   1.365   1.0915  -0.8048  -6.6683
 EG1  O1    O  OS    0  -0.647   1.2390  -2.2478  -6.5419
 EG1  O2    O  OS    0  -0.663   0.4972  -0.2680  -7.8830
 EG1  N1    N  NC2   0  -0.887   2.5127   0.0068  -6.4622
 EG1  C1    C  CR6   0  -0.020  -1.3120   0.6621  -3.1099
 EG1  C2    C  CR16  0  -0.258  -1.1751   1.4579  -4.2457
 EG1  C3    C  CR16  0  -0.209  -0.4274   1.0206  -5.3229
 EG1  C4    C  CR6   0  -0.205   0.1656  -0.2346  -5.2679
 EG1  C5    C  CR16  0  -0.219   0.0263  -1.0494  -4.1568
 EG1  C6    C  CR16  0  -0.274  -0.7107  -0.5913  -3.0743
 EG1  O3    O  O     0  -0.482  -3.0942   1.9367  -2.2166
 EG1  N2    N  NH1   0  -0.641  -1.8371   0.7442  -0.7629
 EG1  C8    C  CH2   0  -0.310  -2.5712   1.0937   0.4337
 EG1  C9    C  CH2   0  -0.156  -2.6628  -0.0860   1.3751
 EG1  O4    O  O2    0  -0.490  -1.3631  -0.4524   1.7666
 EG1  C10   C  CH2   0  -0.168  -1.3281  -1.6397   2.5192
 EG1  C11   C  CH2   0  -0.169   0.0776  -1.9023   2.9921
 EG1  O5    O  O2    0  -0.490   0.4650  -0.8947   3.8927
 EG1  C12   C  CH2   0  -0.158   1.7196  -1.1251   4.4855
 EG1  C13   C  CH2   0  -0.304   1.9793  -0.0339   5.5003
 EG1  N3    N  NH1   0  -0.632   0.9536  -0.0188   6.5183
 EG1  C14   C  C     0   0.532   1.1702   0.3057   7.8032
 EG1  O6    O  O     0  -0.503   2.2683   0.6101   8.2458
 EG1  C15   C  CH2   0  -0.408  -0.0583   0.2116   8.6919
 EG1  N4    N  NH2   0  -0.793   0.1050   1.0156   9.8840
 EG1  HN11  H  HNC2  0   0.422   3.0262   0.0857  -7.3354
 EG1  HN12  H  HNC2  0   0.418   3.1004  -0.4011  -5.7423
 EG1  H2    H  HCR6  0   0.276  -1.6531   2.4269  -4.2880
 EG1  H3    H  HCR6  0   0.290  -0.3210   1.6527  -6.1941
 EG1  H5    H  HCR6  0   0.290   0.4717  -2.0337  -4.1242
 EG1  H6    H  HCR6  0   0.272  -0.8306  -1.2457  -2.2207
 EG1  HN2   H  HNH1  0   0.403  -0.9776   0.2340  -0.6343
 EG1  H81   H  HCH2  0   0.260  -3.5780   1.3986   0.1547
 EG1  H82   H  HCH2  0   0.249  -2.1019   1.9433   0.9386
 EG1  H91   H  HCH2  0   0.210  -3.1733  -0.9189   0.8734
 EG1  H92   H  HCH2  0   0.221  -3.2734   0.1966   2.2430
 EG1  H101  H  HCH2  0   0.212  -1.6581  -2.4970   1.9171
 EG1  H102  H  HCH2  0   0.208  -2.0030  -1.5768   3.3844
 EG1  H111  H  HCH2  0   0.209   0.7656  -1.9502   2.1363
 EG1  H112  H  HCH2  0   0.211   0.0947  -2.8899   3.4728
 EG1  H121  H  HCH2  0   0.218   2.5224  -1.1152   3.7367
 EG1  H122  H  HCH2  0   0.209   1.7438  -2.1073   4.9778
 EG1  H131  H  HCH2  0   0.241   2.0414   0.9357   4.9957
 EG1  H132  H  HCH2  0   0.254   2.9464  -0.2150   5.9672
 EG1  HN3   H  HNH1  0   0.395   0.0054  -0.1738   6.2143
 EG1  H151  H  HCH2  0   0.240  -0.2333  -0.8582   8.8820
 EG1  H152  H  HCH2  0   0.249  -0.9336   0.5644   8.1414
 EG1  HN41  H  HNH2  0   0.353  -0.7333   0.9412  10.4447
 EG1  HN42  H  HNH2  0   0.344   0.8525   0.6356  10.4495
 EG1  C7    C  C     0   0.531  -2.1646   1.1757  -1.9887

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
 EG1  S    O1    double    1.456  0.020  1.456
 EG1  S    O2    double    1.455  0.020  1.455
 EG1  S    N1    single    1.650  0.020  1.650
 EG1  S    C4    single    1.773  0.020  1.773
 EG1  N1   HN11  single    0.890  0.020  1.040
 EG1  N1   HN12  single    0.890  0.020  1.040
 EG1  C1   C2    aromatic  1.394  0.020  1.394
 EG1  C1   C6    aromatic  1.391  0.020  1.391
 EG1  C1   C7    single    1.499  0.020  1.499
 EG1  C2   C3    aromatic  1.382  0.020  1.382
 EG1  C2   H2    single    0.930  0.020  1.080
 EG1  C3   C4    aromatic  1.389  0.020  1.389
 EG1  C3   H3    single    0.930  0.020  1.080
 EG1  C4   C5    aromatic  1.385  0.020  1.385
 EG1  C5   C6    aromatic  1.387  0.020  1.387
 EG1  C5   H5    single    0.930  0.020  1.080
 EG1  C6   H6    single    0.930  0.020  1.080
 EG1  C7   O3    double    1.223  0.020  1.223
 EG1  C7   N2    single    1.340  0.020  1.340
 EG1  N2   C8    single    1.447  0.020  1.447
 EG1  N2   HN2   single    0.860  0.020  1.020
 EG1  C8   C9    single    1.512  0.020  1.512
 EG1  C8   H81   single    0.970  0.020  1.090
 EG1  C8   H82   single    0.970  0.020  1.090
 EG1  C9   O4    single    1.406  0.020  1.406
 EG1  C9   H91   single    0.970  0.020  1.090
 EG1  C9   H92   single    0.970  0.020  1.090
 EG1  O4   C10   single    1.406  0.020  1.406
 EG1  C10  C11   single    1.506  0.020  1.506
 EG1  C10  H101  single    0.970  0.020  1.090
 EG1  C10  H102  single    0.970  0.020  1.090
 EG1  C11  O5    single    1.406  0.020  1.406
 EG1  C11  H111  single    0.970  0.020  1.090
 EG1  C11  H112  single    0.970  0.020  1.090
 EG1  O5   C12   single    1.406  0.020  1.406
 EG1  C12  C13   single    1.513  0.020  1.513
 EG1  C12  H121  single    0.970  0.020  1.090
 EG1  C12  H122  single    0.970  0.020  1.090
 EG1  C13  N3    single    1.445  0.020  1.445
 EG1  C13  H131  single    0.970  0.020  1.090
 EG1  C13  H132  single    0.970  0.020  1.090
 EG1  N3   C14   single    1.343  0.020  1.343
 EG1  N3   HN3   single    0.860  0.020  1.020
 EG1  C14  O6    double    1.222  0.020  1.222
 EG1  C14  C15   single    1.519  0.020  1.519
 EG1  C15  N4    single    1.447  0.020  1.447
 EG1  C15  H151  single    0.970  0.020  1.090
 EG1  C15  H152  single    0.970  0.020  1.090
 EG1  N4   HN41  single    0.890  0.020  1.040
 EG1  N4   HN42  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
 EG1  C4    S    N1    101.13  3.000
 EG1  C4    S    O2    109.11  3.000
 EG1  N1    S    O2    105.95  3.000
 EG1  C4    S    O1    107.64  3.000
 EG1  N1    S    O1    112.93  3.000
 EG1  O2    S    O1    118.65  3.000
 EG1  HN12  N1   HN11  110.37  3.000
 EG1  HN12  N1   S     112.94  3.000
 EG1  HN11  N1   S     111.48  3.000
 EG1  C7    C1   C6    122.38  3.000
 EG1  C7    C1   C2    118.02  3.000
 EG1  C6    C1   C2    119.54  3.000
 EG1  H2    C2   C3    119.48  3.000
 EG1  H2    C2   C1    120.01  3.000
 EG1  C3    C2   C1    120.51  3.000
 EG1  H3    C3   C4    121.19  3.000
 EG1  H3    C3   C2    119.74  3.000
 EG1  C4    C3   C2    119.07  3.000
 EG1  C5    C4   C3    121.36  3.000
 EG1  C5    C4   S     119.80  3.000
 EG1  C3    C4   S     118.83  3.000
 EG1  H5    C5   C6    119.74  3.000
 EG1  H5    C5   C4    121.24  3.000
 EG1  C6    C5   C4    119.02  3.000
 EG1  H6    C6   C5    118.34  3.000
 EG1  H6    C6   C1    121.15  3.000
 EG1  C5    C6   C1    120.48  3.000
 EG1  HN2   N2   C8    116.72  3.000
 EG1  HN2   N2   C7    119.22  3.000
 EG1  C8    N2   C7    123.69  3.000
 EG1  H82   C8   H81   107.31  3.000
 EG1  H82   C8   C9    110.15  3.000
 EG1  H81   C8   C9    108.79  3.000
 EG1  H82   C8   N2    110.59  3.000
 EG1  H81   C8   N2    108.97  3.000
 EG1  C9    C8   N2    110.93  3.000
 EG1  H92   C9   H91   107.32  3.000
 EG1  H92   C9   O4    111.16  3.000
 EG1  H91   C9   O4    111.06  3.000
 EG1  H92   C9   C8    108.96  3.000
 EG1  H91   C9   C8    109.60  3.000
 EG1  O4    C9   C8    108.71  3.000
 EG1  C10   O4   C9    113.09  3.000
 EG1  H102  C10  H101  106.96  3.000
 EG1  H102  C10  C11   109.63  3.000
 EG1  H101  C10  C11   108.45  3.000
 EG1  H102  C10  O4    110.96  3.000
 EG1  H101  C10  O4    110.99  3.000
 EG1  C11   C10  O4    109.79  3.000
 EG1  H112  C11  H111  106.97  3.000
 EG1  H112  C11  O5    111.08  3.000
 EG1  H111  C11  O5    110.95  3.000
 EG1  H112  C11  C10   107.98  3.000
 EG1  H111  C11  C10   110.32  3.000
 EG1  O5    C11  C10   109.47  3.000
 EG1  C12   O5   C11   113.48  3.000
 EG1  H122  C12  H121  107.31  3.000
 EG1  H122  C12  C13   109.90  3.000
 EG1  H121  C12  C13   109.00  3.000
 EG1  H122  C12  O5    110.79  3.000
 EG1  H121  C12  O5    111.30  3.000
 EG1  C13   C12  O5    108.53  3.000
 EG1  H132  C13  H131  107.13  3.000
 EG1  H132  C13  N3    109.27  3.000
 EG1  H131  C13  N3    110.83  3.000
 EG1  H132  C13  C12   108.68  3.000
 EG1  H131  C13  C12   109.84  3.000
 EG1  N3    C13  C12   111.00  3.000
 EG1  HN3   N3   C14   118.53  3.000
 EG1  HN3   N3   C13   116.98  3.000
 EG1  C14   N3   C13   124.20  3.000
 EG1  C15   C14  O6    122.01  3.000
 EG1  C15   C14  N3    114.48  3.000
 EG1  O6    C14  N3    123.47  3.000
 EG1  H152  C15  H151  105.87  3.000
 EG1  H152  C15  N4    109.03  3.000
 EG1  H151  C15  N4    114.57  3.000
 EG1  H152  C15  C14   109.46  3.000
 EG1  H151  C15  C14   106.85  3.000
 EG1  N4    C15  C14   110.87  3.000
 EG1  HN42  N4   HN41  105.96  3.000
 EG1  HN42  N4   C15   109.59  3.000
 EG1  HN41  N4   C15   108.80  3.000
 EG1  N2    C7   O3    123.82  3.000
 EG1  N2    C7   C1    115.77  3.000
 EG1  O3    C7   C1    120.41  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
 EG1  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 EG1  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 EG1  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 EG1  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 EG1  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 EG1  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 EG1  CONST_07  C2    C3   C4   S     180.00   0.0  0
 EG1  CONST_08  C6    C5   C4   S     180.00   0.0  0
 EG1  CONST_09  C7    C1   C2   C3    180.00   0.0  0
 EG1  CONST_10  C7    C1   C6   C5    180.00   0.0  0
 EG1  CONST_11  H3    C3   C2   C1    180.00   0.0  0
 EG1  CONST_12  H5    C5   C6   C1    180.00   0.0  0
 EG1  CONST_13  H6    C6   C1   C2    180.00   0.0  0
 EG1  CONST_14  H2    C2   C3   C4    180.00   0.0  0
 EG1  CONST_15  C8    N2   C7   C1    180.00   0.0  0
 EG1  CONST_16  HN2   N2   C7   C1      0.00   0.0  0
 EG1  CONST_17  C8    N2   C7   O3      0.00   0.0  0
 EG1  CONST_18  O6    C14  N3   C13     0.00   0.0  0
 EG1  CONST_19  C15   C14  N3   C13   180.00   0.0  0
 EG1  CONST_20  HN3   N3   C14  O6    180.00   0.0  0
 EG1  Var_01    C3    C4   S    O1   -162.43  30.0  2
 EG1  Var_02    O3    C7   C1   C2     28.30  30.0  2
 EG1  Var_03    HN11  N1   S    C4   -158.09  30.0  3
 EG1  Var_04    C9    C8   N2   C7    141.45  30.0  3
 EG1  Var_05    O4    C9   C8   N2     61.93  30.0  3
 EG1  Var_06    C11   C10  O4   C9   -175.45  30.0  3
 EG1  Var_07    O5    C11  C10  O4     65.48  30.0  3
 EG1  Var_08    C13   C12  O5   C11  -175.99  30.0  3
 EG1  Var_09    N3    C13  C12  O5     59.31  30.0  3
 EG1  Var_10    C14   N3   C13  C12   146.32  30.0  3
 EG1  Var_11    N4    C15  C14  N3   -158.84  30.0  3
 EG1  Var_12    HN41  N4   C15  C14   179.19  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
 EG1  plan-1  S    0.020
 EG1  plan-1  C1   0.020
 EG1  plan-1  C2   0.020
 EG1  plan-1  C3   0.020
 EG1  plan-1  C4   0.020
 EG1  plan-1  C5   0.020
 EG1  plan-1  C6   0.020
 EG1  plan-1  H2   0.020
 EG1  plan-1  H3   0.020
 EG1  plan-1  H5   0.020
 EG1  plan-1  H6   0.020
 EG1  plan-1  C7   0.020
 EG1  plan-2  C13  0.020
 EG1  plan-2  N3   0.020
 EG1  plan-2  C14  0.020
 EG1  plan-2  O6   0.020
 EG1  plan-2  C15  0.020
 EG1  plan-2  HN3  0.020
 EG1  plan-3  C1   0.020
 EG1  plan-3  O3   0.020
 EG1  plan-3  N2   0.020
 EG1  plan-3  C8   0.020
 EG1  plan-3  HN2  0.020
 EG1  plan-3  C7   0.020

