# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 02:04:14 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: 5'-O-(L-alpha-glutamylsulfamoyl)guanosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N=C(N)Nc23
#
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
 1EG  1EG  5'-O-(L-alpha-glutamylsulfamoyl)guanosine  ligand  53  33  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1EG
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
 1EG  O6   O  O      0  -0.489   2.0991  -4.1363   0.5966
 1EG  C6   C  C      0   0.420   2.6619  -3.0880   0.3062
 1EG  N1   N  N      0  -0.540   3.8518  -3.0842  -0.3826
 1EG  C2   C  C      0   0.667   4.4723  -1.9857  -0.7206
 1EG  N2   N  NH2    0  -0.826   5.6053  -2.0505  -1.4337
 1EG  N3   N  NH1    0  -0.744   4.0252  -0.7308  -0.4150
 1EG  C5   C  CR5    0  -0.068   2.1524  -1.7781   0.6505
 1EG  C4   C  CR5    0   0.618   2.8558  -0.6676   0.2720
 1EG  N7   N  N      0  -0.464   1.0281  -1.3918   1.3305
 1EG  C8   C  CR15   0   0.102   1.0639  -0.0935   1.3546
 1EG  N9   N  NR5    0  -0.547   2.1676   0.4114   0.7100
 1EG  C1'  C  CH1    0   0.231   2.5537   1.8139   0.5739
 1EG  O4'  O  O2     0  -0.483   1.5402   2.6080   1.0980
 1EG  C2'  C  CH1    0  -0.077   2.7304   2.2212  -0.8975
 1EG  O2'  O  OH1    0  -0.657   4.0807   2.1209  -1.2590
 1EG  C3'  C  CH1    0  -0.008   2.1668   3.6459  -0.8980
 1EG  O3'  O  OH1    0  -0.659   3.0868   4.5605  -0.3739
 1EG  C4'  C  CH1    0  -0.075   1.0325   3.4980   0.1065
 1EG  C5'  C  CH2    0  -0.191  -0.2329   2.9666  -0.5363
 1EG  O5'  O  OC2    0  -0.571  -1.2332   2.9050   0.4973
 1EG  SBG  S  S      0   1.632  -2.7163   2.4910   0.0969
 1EG  OAF  O  OS     0  -0.605  -3.4890   2.7420   1.2793
 1EG  OAG  O  OS     0  -0.631  -3.0662   3.0777  -1.1725
 1EG  NAQ  N  NC1    0  -0.835  -2.6046   0.8614  -0.1938
 1EG  C    C  C      0   0.572  -2.4303  -0.1053   0.7855
 1EG  O    O  O      0  -0.420  -2.2521   0.1904   1.9414
 1EG  CA   C  CH1    0  -0.229  -2.4904  -1.5364   0.2540
 1EG  N    N  NH2    0  -0.796  -1.9364  -2.5015   1.1643
 1EG  CB   C  CH2    0  -0.414  -3.9457  -1.8772  -0.1030
 1EG  CG   C  CH2    0  -0.579  -4.0665  -3.2202  -0.8025
 1EG  CD   C  C      0   0.412  -5.4958  -3.6308  -1.1952
 1EG  OE1  O  O      0  -0.609  -6.4305  -2.8674  -0.8818
 1EG  OE2  O  OC    -1  -0.632  -5.6006  -4.7169  -1.8031
 1EG  H1   H  HNH2   0   0.412   6.0314  -2.9533  -1.5529
 1EG  H2   H  HNH2   0   0.412   6.2026  -1.2490  -1.5453
 1EG  H3   H  HNH1   0   0.431   4.4915   0.1071  -0.7474
 1EG  H4   H  HCR5   0   0.293   0.3367   0.5477   1.8226
 1EG  H5   H  HCH1   0   0.290   3.4807   1.9626   1.1376
 1EG  H6   H  HCH1   0   0.277   2.1020   1.5883  -1.5355
 1EG  H7   H  HOH1   0   0.482   4.1486   2.1218  -2.2212
 1EG  H8   H  HCH1   0   0.267   1.8099   3.9394  -1.8929
 1EG  H9   H  HOH1   0   0.456   3.9325   4.4332  -0.8189
 1EG  H10  H  HCH1   0   0.298   0.8090   4.4504   0.5932
 1EG  H11  H  HCH2   0   0.285  -0.5478   3.6510  -1.3255
 1EG  H12  H  HCH2   0   0.255  -0.0921   1.9731  -0.9714
 1EG  H15  H  HNC1   0   0.456  -2.7340   0.5837  -1.1605
 1EG  H16  H  HCH1   0   0.262  -1.8998  -1.5574  -0.6697
 1EG  H17  H  HNH2   0   0.374  -0.9587  -2.2950   1.3484
 1EG  H18  H  HNH2   0   0.337  -2.4246  -2.4699   2.0509
 1EG  H20  H  HCH2   0   0.227  -4.5446  -1.8668   0.8124
 1EG  H21  H  HCH2   0   0.226  -4.3626  -1.0967  -0.7432
 1EG  H22  H  HCH2   0   0.220  -3.4476  -3.2156  -1.7071
 1EG  H23  H  HCH2   0   0.233  -3.6388  -4.0041  -0.1720

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
 1EG  O2'  C2'  single    1.401  0.020  1.401
 1EG  O4'  C4'  single    1.426  0.020  1.426
 1EG  O4'  C1'  single    1.390  0.020  1.390
 1EG  C4'  C5'  single    1.516  0.020  1.516
 1EG  C4'  C3'  single    1.522  0.020  1.522
 1EG  O3'  C3'  single    1.399  0.020  1.399
 1EG  C1'  C2'  single    1.537  0.020  1.537
 1EG  C1'  N9   single    1.461  0.020  1.461
 1EG  C5'  O5'  single    1.440  0.020  1.440
 1EG  C2'  C3'  single    1.532  0.020  1.532
 1EG  N3   C4   single    1.358  0.020  1.358
 1EG  N3   C2   single    1.367  0.020  1.367
 1EG  N2   C2   single    1.340  0.020  1.340
 1EG  N9   C4   aromatic  1.353  0.020  1.353
 1EG  N9   C8   aromatic  1.374  0.020  1.374
 1EG  OAF  SBG  deloc     1.435  0.020  1.435
 1EG  C4   C5   aromatic  1.368  0.020  1.368
 1EG  C2   N1   double    1.306  0.020  1.306
 1EG  O5'  SBG  single    1.591  0.020  1.591
 1EG  C8   N7   aromatic  1.299  0.020  1.299
 1EG  SBG  OAG  deloc     1.442  0.020  1.442
 1EG  N1   C6   single    1.375  0.020  1.375
 1EG  C5   N7   aromatic  1.370  0.020  1.370
 1EG  C5   C6   single    1.447  0.020  1.447
 1EG  NAQ  C    single    1.387  0.020  1.387
 1EG  C6   O6   double    1.225  0.020  1.225
 1EG  C    O    double    1.206  0.020  1.206
 1EG  C    CA   single    1.528  0.020  1.528
 1EG  N    CA   single    1.438  0.020  1.438
 1EG  CA   CB   single    1.537  0.020  1.537
 1EG  CB   CG   single    1.519  0.020  1.519
 1EG  OE1  CD   deloc     1.247  0.020  1.247
 1EG  CG   CD   single    1.538  0.020  1.538
 1EG  CD   OE2  deloc     1.249  0.020  1.249
 1EG  SBG  NAQ  single    1.659  0.020  1.659
 1EG  N2   H1   single    0.890  0.020  1.040
 1EG  N2   H2   single    0.890  0.020  1.040
 1EG  N3   H3   single    0.860  0.020  1.020
 1EG  C8   H4   single    0.930  0.020  1.080
 1EG  C1'  H5   single    0.970  0.020  1.090
 1EG  C2'  H6   single    0.970  0.020  1.090
 1EG  O2'  H7   single    0.850  0.020  0.980
 1EG  C3'  H8   single    0.970  0.020  1.090
 1EG  O3'  H9   single    0.850  0.020  0.980
 1EG  C4'  H10  single    0.970  0.020  1.090
 1EG  C5'  H11  single    0.970  0.020  1.090
 1EG  C5'  H12  single    0.970  0.020  1.090
 1EG  NAQ  H15  single    0.860  0.020  1.020
 1EG  CA   H16  single    0.970  0.020  1.090
 1EG  N    H17  single    0.890  0.020  1.040
 1EG  N    H18  single    0.890  0.020  1.040
 1EG  CB   H20  single    0.970  0.020  1.090
 1EG  CB   H21  single    0.970  0.020  1.090
 1EG  CG   H22  single    0.970  0.020  1.090
 1EG  CG   H23  single    0.970  0.020  1.090

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
 1EG  C5   C6   N1   114.92  3.000
 1EG  C5   C6   O6   123.82  3.000
 1EG  N1   C6   O6   121.26  3.000
 1EG  C2   N1   C6   122.90  3.000
 1EG  N3   C2   N2   116.10  3.000
 1EG  N2   C2   N1   119.91  3.000
 1EG  N3   C2   N1   123.98  3.000
 1EG  H2   N2   H1   116.79  3.000
 1EG  H2   N2   C2   121.50  3.000
 1EG  H1   N2   C2   117.69  3.000
 1EG  H3   N3   C4   121.54  3.000
 1EG  H3   N3   C2   122.31  3.000
 1EG  C4   N3   C2   115.95  3.000
 1EG  N7   C5   C4   109.30  3.000
 1EG  N7   C5   C6   131.49  3.000
 1EG  C4   C5   C6   119.21  3.000
 1EG  N9   C4   C5   107.24  3.000
 1EG  C5   C4   N3   123.04  3.000
 1EG  N9   C4   N3   129.73  3.000
 1EG  C8   N7   C5   105.57  3.000
 1EG  H4   C8   N9   121.84  3.000
 1EG  H4   C8   N7   125.78  3.000
 1EG  N9   C8   N7   112.37  3.000
 1EG  C1'  N9   C8   127.49  3.000
 1EG  C8   N9   C4   105.51  3.000
 1EG  C1'  N9   C4   126.95  3.000
 1EG  H5   C1'  C2'  111.07  3.000
 1EG  H5   C1'  O4'  110.21  3.000
 1EG  C2'  C1'  O4'  107.06  3.000
 1EG  H5   C1'  N9   107.82  3.000
 1EG  C2'  C1'  N9   111.96  3.000
 1EG  O4'  C1'  N9   108.70  3.000
 1EG  C4'  O4'  C1'  110.73  3.000
 1EG  H6   C2'  C3'  109.01  3.000
 1EG  H6   C2'  O2'  111.14  3.000
 1EG  C3'  C2'  O2'  114.89  3.000
 1EG  H6   C2'  C1'  109.77  3.000
 1EG  C3'  C2'  C1'  101.80  3.000
 1EG  O2'  C2'  C1'  109.80  3.000
 1EG  H7   O2'  C2'  108.97  3.000
 1EG  H8   C3'  C4'  112.46  3.000
 1EG  H8   C3'  O3'  112.25  3.000
 1EG  C4'  C3'  O3'  107.83  3.000
 1EG  H8   C3'  C2'  111.64  3.000
 1EG  O3'  C3'  C2'  111.46  3.000
 1EG  C4'  C3'  C2'  100.58  3.000
 1EG  H9   O3'  C3'  108.52  3.000
 1EG  H10  C4'  C5'  108.89  3.000
 1EG  H10  C4'  C3'  111.21  3.000
 1EG  C5'  C4'  C3'  112.11  3.000
 1EG  H10  C4'  O4'  107.88  3.000
 1EG  C3'  C4'  O4'  104.72  3.000
 1EG  C5'  C4'  O4'  111.92  3.000
 1EG  H12  C5'  H11  108.62  3.000
 1EG  H12  C5'  O5'  109.64  3.000
 1EG  H11  C5'  O5'  110.22  3.000
 1EG  H12  C5'  C4'  112.32  3.000
 1EG  H11  C5'  C4'  109.14  3.000
 1EG  O5'  C5'  C4'  106.90  3.000
 1EG  SBG  O5'  C5'  118.56  3.000
 1EG  NAQ  SBG  OAG  105.17  3.000
 1EG  NAQ  SBG  OAF  110.64  3.000
 1EG  OAG  SBG  OAF  121.59  3.000
 1EG  NAQ  SBG  O5'  103.71  3.000
 1EG  OAG  SBG  O5'  110.00  3.000
 1EG  OAF  SBG  O5'  104.43  3.000
 1EG  H15  NAQ  C    119.88  3.000
 1EG  H15  NAQ  SBG  115.30  3.000
 1EG  C    NAQ  SBG  124.70  3.000
 1EG  CA   C    O    124.66  3.000
 1EG  CA   C    NAQ  113.72  3.000
 1EG  O    C    NAQ  121.62  3.000
 1EG  H16  CA   CB   108.07  3.000
 1EG  H16  CA   N    108.24  3.000
 1EG  CB   CA   N    111.30  3.000
 1EG  H16  CA   C    106.84  3.000
 1EG  CB   CA   C    109.01  3.000
 1EG  N    CA   C    113.16  3.000
 1EG  H18  N    H17  107.39  3.000
 1EG  H18  N    CA   110.34  3.000
 1EG  H17  N    CA   110.43  3.000
 1EG  H21  CB   H20  105.95  3.000
 1EG  H21  CB   CG   109.36  3.000
 1EG  H20  CB   CG   110.50  3.000
 1EG  H21  CB   CA   109.82  3.000
 1EG  H20  CB   CA   108.78  3.000
 1EG  CG   CB   CA   112.23  3.000
 1EG  H23  CG   H22  104.96  3.000
 1EG  H23  CG   CD   108.62  3.000
 1EG  H22  CG   CD   108.36  3.000
 1EG  H23  CG   CB   109.72  3.000
 1EG  H22  CG   CB   109.36  3.000
 1EG  CD   CG   CB   115.31  3.000
 1EG  OE2  CD   OE1  126.28  3.000
 1EG  OE2  CD   CG   115.75  3.000
 1EG  OE1  CD   CG   117.97  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
 1EG  CONST_01  C8   N9   C4   C5      0.00   0.0  0
 1EG  CONST_02  N9   C8   N7   C5      0.00   0.0  0
 1EG  CONST_03  N7   C8   N9   C4      0.00   0.0  0
 1EG  CONST_04  C8   N7   C5   C4      0.00   0.0  0
 1EG  CONST_05  N9   C4   C5   N7      0.00   0.0  0
 1EG  CONST_06  C1'  N9   C4   N3      0.00   0.0  0
 1EG  CONST_07  C1'  N9   C4   C5    180.00   0.0  0
 1EG  CONST_08  C1'  N9   C8   N7    180.00   0.0  0
 1EG  CONST_09  N3   C2   N1   C6      0.00   0.0  0
 1EG  CONST_10  C4   N3   C2   N1      0.00   0.0  0
 1EG  CONST_11  N2   C2   N1   C6    180.00   0.0  0
 1EG  CONST_12  C4   N3   C2   N2    180.00   0.0  0
 1EG  CONST_13  H4   C8   N7   C5    180.00   0.0  0
 1EG  CONST_14  H3   N3   C2   N1    180.00   0.0  0
 1EG  CONST_15  H1   N2   C2   N1      0.00   0.0  0
 1EG  CONST_16  H2   N2   C2   N1    180.00   0.0  0
 1EG  CONST_17  O    C    NAQ  SBG     0.00   0.0  0
 1EG  CONST_18  CA   C    NAQ  SBG   180.00   0.0  0
 1EG  CONST_19  H15  NAQ  C    O     180.00   0.0  0
 1EG  Var_01    OAF  SBG  O5'  C5'  -170.67  30.0  3
 1EG  Var_02    C    NAQ  SBG  O5'    71.89  30.0  3
 1EG  Var_03    CD   CG   CB   CA   -179.87  30.0  3
 1EG  Var_04    OE1  CD   CG   CB     -2.06  30.0  3
 1EG  Var_05    H11  C5'  O5'  SBG    56.65  30.0  1

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
 1EG  chir_01  C1'  O4'  C2'  N9   positiv
 1EG  chir_02  C2'  O2'  C1'  C3'  negativ
 1EG  chir_03  C3'  O3'  C4'  C2'  positiv
 1EG  chir_04  C4'  O4'  C3'  C5'  negativ
 1EG  chir_05  CA   N    C    CB   positiv

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
 1EG  plan-1  O6   0.020
 1EG  plan-1  C6   0.020
 1EG  plan-1  N1   0.020
 1EG  plan-1  C2   0.020
 1EG  plan-1  N2   0.020
 1EG  plan-1  N3   0.020
 1EG  plan-1  C5   0.020
 1EG  plan-1  C4   0.020
 1EG  plan-1  N7   0.020
 1EG  plan-1  C8   0.020
 1EG  plan-1  N9   0.020
 1EG  plan-1  C1'  0.020
 1EG  plan-1  H1   0.020
 1EG  plan-1  H2   0.020
 1EG  plan-1  H3   0.020
 1EG  plan-1  H4   0.020
 1EG  plan-2  SBG  0.020
 1EG  plan-2  NAQ  0.020
 1EG  plan-2  C    0.020
 1EG  plan-2  O    0.020
 1EG  plan-2  CA   0.020
 1EG  plan-2  H15  0.020
 1EG  plan-3  CG   0.020
 1EG  plan-3  CD   0.020
 1EG  plan-3  OE1  0.020
 1EG  plan-3  OE2  0.020

