# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 03:51:46 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 EG2  EG2  N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-4-sulfamoylbenzamide  ligand  43  22  .  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_EG2
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
 EG2  S     S  S     0   1.364   1.2956  -0.3789  -5.0385
 EG2  O1    O  OS    0  -0.663   1.7008  -1.7759  -5.0743
 EG2  O2    O  OS    0  -0.647   0.6726   0.2001  -6.2197
 EG2  N1    N  NC2   0  -0.887   2.6227   0.4623  -4.5362
 EG2  C1    C  CR6   0  -0.020  -1.5291   0.2221  -1.5380
 EG2  C2    C  CR16  0  -0.256  -1.7673   0.8728  -2.7435
 EG2  C3    C  CR16  0  -0.224  -0.9028   0.7102  -3.8145
 EG2  C4    C  CR6   0  -0.205   0.1926  -0.1272  -3.6727
 EG2  C5    C  CR16  0  -0.202   0.4375  -0.8021  -2.4849
 EG2  C6    C  CR16  0  -0.277  -0.4253  -0.6210  -1.4186
 EG2  O3    O  O     0  -0.481  -3.6892   0.6408  -0.6621
 EG2  N2    N  NH1   0  -0.638  -2.0041   0.3213   0.8149
 EG2  C8    C  CH2   0  -0.314  -2.7861   0.4223   2.0270
 EG2  C9    C  CH2   0  -0.151  -2.3524  -0.6289   3.0254
 EG2  O4    O  O2    0  -0.491  -0.9952  -0.4199   3.3279
 EG2  C10   C  CH2   0  -0.169  -0.4030  -1.4938   4.0165
 EG2  C11   C  CH2   0  -0.166   1.0453  -1.1828   4.2912
 EG2  O5    O  O2    0  -0.490   1.1401  -0.1225   5.2058
 EG2  C12   C  CH2   0  -0.139   2.4702   0.2193   5.5177
 EG2  C13   C  CH2   0  -0.320   2.4703   1.2960   6.5787
 EG2  N3    N  NH2   0  -0.800   1.9188   0.8033   7.8311
 EG2  HN11  H  HNC2  0   0.421   3.4693   0.1319  -4.9890
 EG2  HN12  H  HNC2  0   0.418   2.5261   1.4653  -4.6544
 EG2  H2    H  HCR6  0   0.276  -2.6290   1.5172  -2.8510
 EG2  H3    H  HCR6  0   0.289  -1.0936   1.2285  -4.7438
 EG2  H5    H  HCR6  0   0.292   1.2833  -1.4686  -2.3842
 EG2  H6    H  HCR6  0   0.271  -0.2404  -1.1715  -0.5052
 EG2  HN2   H  HNH1  0   0.402  -1.0044   0.2710   0.9321
 EG2  H81   H  HCH2  0   0.261  -3.8368   0.2725   1.7869
 EG2  H82   H  HCH2  0   0.251  -2.6895   1.4216   2.4617
 EG2  H91   H  HCH2  0   0.209  -2.5106  -1.6279   2.5969
 EG2  H92   H  HCH2  0   0.220  -2.9786  -0.5556   3.9243
 EG2  H101  H  HCH2  0   0.211  -0.4490  -2.4147   3.4193
 EG2  H102  H  HCH2  0   0.208  -0.9281  -1.6974   4.9599
 EG2  H111  H  HCH2  0   0.203   1.5586  -0.9406   3.3492
 EG2  H112  H  HCH2  0   0.207   1.5205  -2.0909   4.6873
 EG2  H121  H  HCH2  0   0.201   2.9987   0.5817   4.6249
 EG2  H122  H  HCH2  0   0.194   3.0202  -0.6589   5.8857
 EG2  H131  H  HCH2  0   0.200   1.9602   2.1865   6.1847
 EG2  H132  H  HCH2  0   0.226   3.5099   1.5867   6.7456
 EG2  HN31  H  HNH2  0   0.349   1.9833   1.5269   8.5349
 EG2  HN32  H  HNH2  0   0.340   0.9304   0.6205   7.7154
 EG2  C7    C  C     0   0.529  -2.5119   0.4152  -0.4216

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
 EG2  S    O1    double    1.455  0.020  1.455
 EG2  S    O2    double    1.456  0.020  1.456
 EG2  S    N1    single    1.650  0.020  1.650
 EG2  S    C4    single    1.774  0.020  1.774
 EG2  N1   HN11  single    0.890  0.020  1.040
 EG2  N1   HN12  single    0.890  0.020  1.040
 EG2  C1   C2    aromatic  1.390  0.020  1.390
 EG2  C1   C6    aromatic  1.394  0.020  1.394
 EG2  C1   C7    single    1.500  0.020  1.500
 EG2  C2   C3    aromatic  1.386  0.020  1.386
 EG2  C2   H2    single    0.930  0.020  1.080
 EG2  C3   C4    aromatic  1.386  0.020  1.386
 EG2  C3   H3    single    0.930  0.020  1.080
 EG2  C4   C5    aromatic  1.388  0.020  1.388
 EG2  C5   C6    aromatic  1.384  0.020  1.384
 EG2  C5   H5    single    0.930  0.020  1.080
 EG2  C6   H6    single    0.930  0.020  1.080
 EG2  C7   O3    double    1.223  0.020  1.223
 EG2  C7   N2    single    1.340  0.020  1.340
 EG2  N2   C8    single    1.446  0.020  1.446
 EG2  N2   HN2   single    0.860  0.020  1.020
 EG2  C8   C9    single    1.513  0.020  1.513
 EG2  C8   H81   single    0.970  0.020  1.090
 EG2  C8   H82   single    0.970  0.020  1.090
 EG2  C9   O4    single    1.406  0.020  1.406
 EG2  C9   H91   single    0.970  0.020  1.090
 EG2  C9   H92   single    0.970  0.020  1.090
 EG2  O4   C10   single    1.406  0.020  1.406
 EG2  C10  C11   single    1.507  0.020  1.507
 EG2  C10  H101  single    0.970  0.020  1.090
 EG2  C10  H102  single    0.970  0.020  1.090
 EG2  C11  O5    single    1.403  0.020  1.403
 EG2  C11  H111  single    0.970  0.020  1.090
 EG2  C11  H112  single    0.970  0.020  1.090
 EG2  O5   C12   single    1.408  0.020  1.408
 EG2  C12  C13   single    1.512  0.020  1.512
 EG2  C12  H121  single    0.970  0.020  1.090
 EG2  C12  H122  single    0.970  0.020  1.090
 EG2  C13  N3    single    1.454  0.020  1.454
 EG2  C13  H131  single    0.970  0.020  1.090
 EG2  C13  H132  single    0.970  0.020  1.090
 EG2  N3   HN31  single    0.890  0.020  1.040
 EG2  N3   HN32  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
 EG2  C4    S    N1    101.15  3.000
 EG2  C4    S    O2    107.59  3.000
 EG2  N1    S    O2    112.87  3.000
 EG2  C4    S    O1    109.17  3.000
 EG2  N1    S    O1    105.85  3.000
 EG2  O2    S    O1    118.76  3.000
 EG2  HN12  N1   HN11  110.43  3.000
 EG2  HN12  N1   S     113.08  3.000
 EG2  HN11  N1   S     111.65  3.000
 EG2  C7    C1   C6    122.21  3.000
 EG2  C7    C1   C2    118.22  3.000
 EG2  C6    C1   C2    119.53  3.000
 EG2  H2    C2   C3    119.35  3.000
 EG2  H2    C2   C1    120.11  3.000
 EG2  C3    C2   C1    120.54  3.000
 EG2  H3    C3   C4    121.14  3.000
 EG2  H3    C3   C2    119.86  3.000
 EG2  C4    C3   C2    119.00  3.000
 EG2  C5    C4   C3    121.38  3.000
 EG2  C5    C4   S     118.70  3.000
 EG2  C3    C4   S     119.90  3.000
 EG2  H5    C5   C6    119.77  3.000
 EG2  H5    C5   C4    121.16  3.000
 EG2  C6    C5   C4    119.07  3.000
 EG2  H6    C6   C5    118.51  3.000
 EG2  H6    C6   C1    121.00  3.000
 EG2  C5    C6   C1    120.46  3.000
 EG2  HN2   N2   C8    116.26  3.000
 EG2  HN2   N2   C7    119.13  3.000
 EG2  C8    N2   C7    124.31  3.000
 EG2  H82   C8   H81   107.38  3.000
 EG2  H82   C8   C9    110.31  3.000
 EG2  H81   C8   C9    109.06  3.000
 EG2  H82   C8   N2    110.43  3.000
 EG2  H81   C8   N2    109.12  3.000
 EG2  C9    C8   N2    110.46  3.000
 EG2  H92   C9   H91   107.33  3.000
 EG2  H92   C9   O4    111.37  3.000
 EG2  H91   C9   O4    110.98  3.000
 EG2  H92   C9   C8    109.29  3.000
 EG2  H91   C9   C8    109.46  3.000
 EG2  O4    C9   C8    108.38  3.000
 EG2  C10   O4   C9    113.47  3.000
 EG2  H102  C10  H101  106.94  3.000
 EG2  H102  C10  C11   109.94  3.000
 EG2  H101  C10  C11   108.21  3.000
 EG2  H102  C10  O4    111.13  3.000
 EG2  H101  C10  O4    110.88  3.000
 EG2  C11   C10  O4    109.66  3.000
 EG2  H112  C11  H111  106.79  3.000
 EG2  H112  C11  O5    111.12  3.000
 EG2  H111  C11  O5    111.12  3.000
 EG2  H112  C11  C10   108.11  3.000
 EG2  H111  C11  C10   109.75  3.000
 EG2  O5    C11  C10   109.86  3.000
 EG2  C12   O5   C11   113.04  3.000
 EG2  H122  C12  H121  107.14  3.000
 EG2  H122  C12  C13   109.51  3.000
 EG2  H121  C12  C13   109.59  3.000
 EG2  H122  C12  O5    110.65  3.000
 EG2  H121  C12  O5    110.75  3.000
 EG2  C13   C12  O5    109.17  3.000
 EG2  H132  C13  H131  106.31  3.000
 EG2  H132  C13  N3    108.63  3.000
 EG2  H131  C13  N3    114.02  3.000
 EG2  H132  C13  C12   107.27  3.000
 EG2  H131  C13  C12   108.99  3.000
 EG2  N3    C13  C12   111.29  3.000
 EG2  HN32  N3   HN31  105.73  3.000
 EG2  HN32  N3   C13   109.46  3.000
 EG2  HN31  N3   C13   109.43  3.000
 EG2  N2    C7   O3    124.01  3.000
 EG2  N2    C7   C1    115.43  3.000
 EG2  O3    C7   C1    120.55  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
 EG2  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 EG2  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 EG2  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 EG2  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 EG2  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 EG2  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 EG2  CONST_07  C2    C3   C4   S     180.00   0.0  0
 EG2  CONST_08  C6    C5   C4   S     180.00   0.0  0
 EG2  CONST_09  C7    C1   C2   C3    180.00   0.0  0
 EG2  CONST_10  C7    C1   C6   C5    180.00   0.0  0
 EG2  CONST_11  H3    C3   C2   C1    180.00   0.0  0
 EG2  CONST_12  H5    C5   C6   C1    180.00   0.0  0
 EG2  CONST_13  H6    C6   C1   C2    180.00   0.0  0
 EG2  CONST_14  H2    C2   C3   C4    180.00   0.0  0
 EG2  CONST_15  C8    N2   C7   C1    180.00   0.0  0
 EG2  CONST_16  HN2   N2   C7   C1      0.00   0.0  0
 EG2  CONST_17  C8    N2   C7   O3      0.00   0.0  0
 EG2  Var_01    C3    C4   S    O1   -140.73  30.0  2
 EG2  Var_02    O3    C7   C1   C2     29.23  30.0  2
 EG2  Var_03    HN11  N1   S    C4    156.59  30.0  3
 EG2  Var_04    C9    C8   N2   C7    137.33  30.0  3
 EG2  Var_05    O4    C9   C8   N2     60.23  30.0  3
 EG2  Var_06    C11   C10  O4   C9    179.79  30.0  3
 EG2  Var_07    O5    C11  C10  O4     67.16  30.0  3
 EG2  Var_08    C13   C12  O5   C11  -175.93  30.0  3
 EG2  Var_09    N3    C13  C12  O5     65.22  30.0  3
 EG2  Var_10    HN31  N3   C13  C12   176.63  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
 EG2  plan-1  S    0.020
 EG2  plan-1  C1   0.020
 EG2  plan-1  C2   0.020
 EG2  plan-1  C3   0.020
 EG2  plan-1  C4   0.020
 EG2  plan-1  C5   0.020
 EG2  plan-1  C6   0.020
 EG2  plan-1  H2   0.020
 EG2  plan-1  H3   0.020
 EG2  plan-1  H5   0.020
 EG2  plan-1  H6   0.020
 EG2  plan-1  C7   0.020
 EG2  plan-2  C1   0.020
 EG2  plan-2  O3   0.020
 EG2  plan-2  N2   0.020
 EG2  plan-2  C8   0.020
 EG2  plan-2  HN2  0.020
 EG2  plan-2  C7   0.020

