# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 21:14:51 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 5'-O-(L-alpha-glutamylsulfamoyl)inosine
#   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)NC=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
 1EI  1EI  5'-O-(L-alpha-glutamylsulfamoyl)inosine  ligand  51  32  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1EI
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
 1EI  O6   O  O      0  -0.459   2.6837  -4.5268   0.2429
 1EI  C6   C  CR6    0   0.520   3.1608  -3.4111   0.3288
 1EI  N1   N  NR16   0  -0.665   4.4503  -3.2003   0.8297
 1EI  C2   C  CR16   0   0.172   5.0629  -2.0038   0.9673
 1EI  N3   N  N      0  -0.449   4.5385  -0.8660   0.6448
 1EI  C5   C  CR56   0  -0.039   2.5721  -2.1565  -0.0301
 1EI  C4   C  CR56   0   0.493   3.2935  -0.9938   0.1484
 1EI  N7   N  N      0  -0.460   1.3418  -1.8790  -0.5567
 1EI  C8   C  CR15   0   0.134   1.3236  -0.5871  -0.6942
 1EI  N9   N  NR5    0  -0.530   2.4824   0.0099  -0.2873
 1EI  C1'  C  CH1    0   0.203   2.7596   1.4237  -0.2469
 1EI  O4'  O  O2     0  -0.480   1.8334   2.0491   0.5985
 1EI  C2'  C  CH1    0  -0.056   2.6270   2.1138  -1.6051
 1EI  O2'  O  OH1    0  -0.650   3.8252   1.9997  -2.3083
 1EI  C3'  C  CH1    0  -0.028   2.2593   3.5380  -1.1807
 1EI  O3'  O  OH1    0  -0.663   3.3897   4.2350  -0.7341
 1EI  C4'  C  CH1    0  -0.052   1.3596   3.2624   0.0196
 1EI  C5'  C  CH2    0  -0.192  -0.0911   3.1285  -0.3921
 1EI  O5'  O  OC2    0  -0.567  -0.8318   2.8090   0.7998
 1EI  SBF  S  S      0   1.631  -2.3657   2.4312   0.6639
 1EI  OAE  O  OS     0  -0.607  -2.8484   2.3900   2.0151
 1EI  OAF  O  OS     0  -0.631  -2.9954   3.2567  -0.3363
 1EI  NAQ  N  NC1    0  -0.835  -2.3351   0.9051   0.0062
 1EI  C    C  C      0   0.556  -1.9424  -0.2359   0.6931
 1EI  O    O  O      0  -0.405  -1.3697  -0.1697   1.7512
 1EI  CA   C  CH1    0  -0.238  -2.3306  -1.5360  -0.0102
 1EI  N    N  NH2    0  -0.791  -1.5963  -2.6813   0.4569
 1EI  CB   C  CH2    0  -0.411  -3.8466  -1.7423   0.1553
 1EI  CG   C  CH2    0  -0.578  -4.3568  -2.9151  -0.6638
 1EI  CD   C  C      0   0.412  -5.8703  -3.1753  -0.5708
 1EI  OE1  O  OC    -1  -0.631  -6.3162  -4.0564  -1.3355
 1EI  OE2  O  O      0  -0.609  -6.5291  -2.5091   0.2518
 1EI  H1   H  HNR6   0   0.438   4.9681  -4.0229   1.1124
 1EI  H2   H  HCR6   0   0.307   6.0623  -2.0388   1.3795
 1EI  H3   H  HCR5   0   0.286   0.4954  -0.0221  -1.0942
 1EI  H4   H  HCH1   0   0.274   3.7810   1.5276   0.1321
 1EI  H5   H  HCH1   0   0.258   1.7899   1.6810  -2.1665
 1EI  H6   H  HOH1   0   0.473   3.6550   2.1514  -3.2436
 1EI  H7   H  HCH1   0   0.263   1.7317   4.0785  -1.9772
 1EI  H8   H  HOH1   0   0.453   4.1026   4.0813  -1.3657
 1EI  H9   H  HCH1   0   0.287   1.4468   4.0626   0.7599
 1EI  H10  H  HCH2   0   0.283  -0.4424   4.0746  -0.8057
 1EI  H11  H  HCH2   0   0.249  -0.2285   2.3466  -1.1452
 1EI  H14  H  HNC1   0   0.455  -2.7976   0.8190  -0.8919
 1EI  H15  H  HCH1   0   0.264  -2.1223  -1.4089  -1.0791
 1EI  H16  H  HNH2   0   0.368  -0.6147  -2.5982   0.2157
 1EI  H17  H  HNH2   0   0.340  -1.6550  -2.7502   1.4653
 1EI  H19  H  HCH2   0   0.227  -4.0667  -1.8924   1.2161
 1EI  H20  H  HCH2   0   0.227  -4.3766  -0.8333  -0.1393
 1EI  H21  H  HCH2   0   0.218  -4.0936  -2.7672  -1.7171
 1EI  H22  H  HCH2   0   0.235  -3.8321  -3.8263  -0.3635

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
 1EI  O3'  C3'  single    1.401  0.020  1.401
 1EI  O2'  C2'  single    1.394  0.020  1.394
 1EI  C4'  O4'  single    1.425  0.020  1.425
 1EI  C4'  C5'  single    1.514  0.020  1.514
 1EI  C4'  C3'  single    1.525  0.020  1.525
 1EI  O4'  C1'  single    1.401  0.020  1.401
 1EI  C1'  C2'  single    1.529  0.020  1.529
 1EI  C1'  N9   single    1.441  0.020  1.441
 1EI  N3   C2   double    1.294  0.020  1.294
 1EI  N3   C4   single    1.346  0.020  1.346
 1EI  C5'  O5'  single    1.439  0.020  1.439
 1EI  C3'  C2'  single    1.531  0.020  1.531
 1EI  C2   N1   single    1.351  0.020  1.351
 1EI  C4   N9   aromatic  1.362  0.020  1.362
 1EI  C4   C5   aromatic  1.380  0.020  1.380
 1EI  N9   C8   aromatic  1.366  0.020  1.366
 1EI  N1   C6   single    1.399  0.020  1.399
 1EI  OAE  SBF  deloc     1.435  0.020  1.435
 1EI  O5'  SBF  single    1.586  0.020  1.586
 1EI  C8   N7   aromatic  1.299  0.020  1.299
 1EI  C5   C6   single    1.432  0.020  1.432
 1EI  C5   N7   aromatic  1.367  0.020  1.367
 1EI  C6   O6   double    1.216  0.020  1.216
 1EI  SBF  OAF  deloc     1.442  0.020  1.442
 1EI  NAQ  C    single    1.389  0.020  1.389
 1EI  C    O    double    1.205  0.020  1.205
 1EI  C    CA   single    1.528  0.020  1.528
 1EI  CA   N    single    1.438  0.020  1.438
 1EI  CA   CB   single    1.539  0.020  1.539
 1EI  CB   CG   single    1.519  0.020  1.519
 1EI  CG   CD   single    1.539  0.020  1.539
 1EI  OE2  CD   deloc     1.247  0.020  1.247
 1EI  CD   OE1  deloc     1.249  0.020  1.249
 1EI  SBF  NAQ  single    1.662  0.020  1.662
 1EI  N1   H1   single    0.860  0.020  1.020
 1EI  C2   H2   single    0.930  0.020  1.080
 1EI  C8   H3   single    0.930  0.020  1.080
 1EI  C1'  H4   single    0.970  0.020  1.090
 1EI  C2'  H5   single    0.970  0.020  1.090
 1EI  O2'  H6   single    0.850  0.020  0.980
 1EI  C3'  H7   single    0.970  0.020  1.090
 1EI  O3'  H8   single    0.850  0.020  0.980
 1EI  C4'  H9   single    0.970  0.020  1.090
 1EI  C5'  H10  single    0.970  0.020  1.090
 1EI  C5'  H11  single    0.970  0.020  1.090
 1EI  NAQ  H14  single    0.860  0.020  1.020
 1EI  CA   H15  single    0.970  0.020  1.090
 1EI  N    H16  single    0.890  0.020  1.040
 1EI  N    H17  single    0.890  0.020  1.040
 1EI  CB   H19  single    0.970  0.020  1.090
 1EI  CB   H20  single    0.970  0.020  1.090
 1EI  CG   H21  single    0.970  0.020  1.090
 1EI  CG   H22  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
 1EI  C5   C6   N1   109.67  3.000
 1EI  C5   C6   O6   128.67  3.000
 1EI  N1   C6   O6   121.66  3.000
 1EI  H1   N1   C2   117.34  3.000
 1EI  H1   N1   C6   116.67  3.000
 1EI  C2   N1   C6   125.99  3.000
 1EI  H2   C2   N3   119.86  3.000
 1EI  H2   C2   N1   115.41  3.000
 1EI  N3   C2   N1   124.73  3.000
 1EI  C4   N3   C2   112.53  3.000
 1EI  N7   C5   C4   110.45  3.000
 1EI  N7   C5   C6   130.15  3.000
 1EI  C4   C5   C6   119.41  3.000
 1EI  N9   C4   C5   105.56  3.000
 1EI  C5   C4   N3   127.67  3.000
 1EI  N9   C4   N3   126.77  3.000
 1EI  C8   N7   C5   104.79  3.000
 1EI  H3   C8   N9   122.18  3.000
 1EI  H3   C8   N7   124.78  3.000
 1EI  N9   C8   N7   113.04  3.000
 1EI  C1'  N9   C8   126.90  3.000
 1EI  C8   N9   C4   106.17  3.000
 1EI  C1'  N9   C4   126.83  3.000
 1EI  H4   C1'  C2'  110.22  3.000
 1EI  H4   C1'  O4'  111.44  3.000
 1EI  C2'  C1'  O4'  106.09  3.000
 1EI  H4   C1'  N9   106.40  3.000
 1EI  C2'  C1'  N9   113.65  3.000
 1EI  O4'  C1'  N9   109.12  3.000
 1EI  C4'  O4'  C1'  110.77  3.000
 1EI  H5   C2'  C3'  109.01  3.000
 1EI  H5   C2'  O2'  111.44  3.000
 1EI  C3'  C2'  O2'  114.99  3.000
 1EI  H5   C2'  C1'  110.03  3.000
 1EI  C3'  C2'  C1'  101.21  3.000
 1EI  O2'  C2'  C1'  109.67  3.000
 1EI  H6   O2'  C2'  108.98  3.000
 1EI  H7   C3'  C4'  112.11  3.000
 1EI  H7   C3'  O3'  111.97  3.000
 1EI  C4'  C3'  O3'  108.36  3.000
 1EI  H7   C3'  C2'  111.86  3.000
 1EI  C4'  C3'  C2'  101.06  3.000
 1EI  O3'  C3'  C2'  110.94  3.000
 1EI  H8   O3'  C3'  107.95  3.000
 1EI  H9   C4'  C5'  108.98  3.000
 1EI  H9   C4'  C3'  110.70  3.000
 1EI  C5'  C4'  C3'  111.55  3.000
 1EI  H9   C4'  O4'  108.74  3.000
 1EI  C3'  C4'  O4'  106.10  3.000
 1EI  C5'  C4'  O4'  110.71  3.000
 1EI  H11  C5'  H10  108.57  3.000
 1EI  H11  C5'  O5'  110.28  3.000
 1EI  H10  C5'  O5'  109.93  3.000
 1EI  H11  C5'  C4'  111.76  3.000
 1EI  H10  C5'  C4'  109.58  3.000
 1EI  O5'  C5'  C4'  106.71  3.000
 1EI  SBF  O5'  C5'  118.67  3.000
 1EI  NAQ  SBF  OAF  105.02  3.000
 1EI  NAQ  SBF  OAE  110.63  3.000
 1EI  OAF  SBF  OAE  121.51  3.000
 1EI  NAQ  SBF  O5'  103.59  3.000
 1EI  OAF  SBF  O5'  110.22  3.000
 1EI  OAE  SBF  O5'  104.56  3.000
 1EI  H14  NAQ  C    119.83  3.000
 1EI  H14  NAQ  SBF  114.85  3.000
 1EI  C    NAQ  SBF  124.33  3.000
 1EI  CA   C    O    124.86  3.000
 1EI  CA   C    NAQ  113.55  3.000
 1EI  O    C    NAQ  121.58  3.000
 1EI  H15  CA   CB   107.91  3.000
 1EI  H15  CA   N    108.17  3.000
 1EI  CB   CA   N    111.18  3.000
 1EI  H15  CA   C    107.56  3.000
 1EI  CB   CA   C    108.35  3.000
 1EI  N    CA   C    113.47  3.000
 1EI  H17  N    H16  107.37  3.000
 1EI  H17  N    CA   110.37  3.000
 1EI  H16  N    CA   110.59  3.000
 1EI  H20  CB   H19  106.15  3.000
 1EI  H20  CB   CG   109.51  3.000
 1EI  H19  CB   CG   110.46  3.000
 1EI  H20  CB   CA   109.72  3.000
 1EI  H19  CB   CA   108.72  3.000
 1EI  CG   CB   CA   112.11  3.000
 1EI  H22  CG   H21  105.15  3.000
 1EI  H22  CG   CD   108.33  3.000
 1EI  H21  CG   CD   108.49  3.000
 1EI  H22  CG   CB   109.52  3.000
 1EI  H21  CG   CB   109.48  3.000
 1EI  CD   CG   CB   115.37  3.000
 1EI  OE2  CD   OE1  126.31  3.000
 1EI  OE1  CD   CG   115.69  3.000
 1EI  OE2  CD   CG   117.99  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
 1EI  CONST_01  C8   N9   C4   C5      0.00   0.0  0
 1EI  CONST_02  N9   C8   N7   C5      0.00   0.0  0
 1EI  CONST_03  N7   C8   N9   C4      0.00   0.0  0
 1EI  CONST_04  C8   N7   C5   C4      0.00   0.0  0
 1EI  CONST_05  N9   C4   C5   N7      0.00   0.0  0
 1EI  CONST_06  C1'  N9   C4   N3      0.00   0.0  0
 1EI  CONST_07  C1'  N9   C4   C5    180.00   0.0  0
 1EI  CONST_08  C1'  N9   C8   N7    180.00   0.0  0
 1EI  CONST_09  N3   C2   N1   C6      0.00   0.0  0
 1EI  CONST_10  C4   N3   C2   N1      0.00   0.0  0
 1EI  CONST_11  C5   C6   N1   C2      0.00   0.0  0
 1EI  CONST_12  C2   N1   C6   O6    180.00   0.0  0
 1EI  CONST_13  H3   C8   N7   C5    180.00   0.0  0
 1EI  CONST_14  H2   C2   N1   C6    180.00   0.0  0
 1EI  CONST_15  H1   N1   C2   N3    180.00   0.0  0
 1EI  CONST_16  O    C    NAQ  SBF     0.00   0.0  0
 1EI  CONST_17  CA   C    NAQ  SBF   180.00   0.0  0
 1EI  CONST_18  H14  NAQ  C    O     180.00   0.0  0
 1EI  Var_01    OAE  SBF  O5'  C5'  -170.84  30.0  3
 1EI  Var_02    C    NAQ  SBF  O5'    71.65  30.0  3
 1EI  Var_03    CD   CG   CB   CA   -179.07  30.0  3
 1EI  Var_04    OE2  CD   CG   CB     -6.95  30.0  3
 1EI  Var_05    H10  C5'  O5'  SBF    68.60  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
 1EI  chir_01  C1'  O4'  C2'  N9   positiv
 1EI  chir_02  C2'  O2'  C1'  C3'  negativ
 1EI  chir_03  C3'  O3'  C4'  C2'  positiv
 1EI  chir_04  C4'  O4'  C3'  C5'  negativ
 1EI  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
 1EI  plan-1  O6   0.020
 1EI  plan-1  C6   0.020
 1EI  plan-1  N1   0.020
 1EI  plan-1  C2   0.020
 1EI  plan-1  N3   0.020
 1EI  plan-1  C5   0.020
 1EI  plan-1  C4   0.020
 1EI  plan-1  N7   0.020
 1EI  plan-1  C8   0.020
 1EI  plan-1  N9   0.020
 1EI  plan-1  C1'  0.020
 1EI  plan-1  H1   0.020
 1EI  plan-1  H2   0.020
 1EI  plan-1  H3   0.020
 1EI  plan-2  SBF  0.020
 1EI  plan-2  NAQ  0.020
 1EI  plan-2  C    0.020
 1EI  plan-2  O    0.020
 1EI  plan-2  CA   0.020
 1EI  plan-2  H14  0.020
 1EI  plan-3  CG   0.020
 1EI  plan-3  CD   0.020
 1EI  plan-3  OE1  0.020
 1EI  plan-3  OE2  0.020

