# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 02:11:00 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 5'-O-(L-alpha-glutamylsulfamoyl)adenosine
#   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(N)ncnc23
#
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
 GSU  GSU  5'-O-(L-alpha-glutamylsulfamoyl)adenosine  L-peptide  52  32  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GSU
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
 GSU  C2    C  CR16   0   0.049   5.0963   1.9924  -1.1645
 GSU  S     S  S      0   1.631  -2.3772  -2.4056  -0.5759
 GSU  N     N  NH2    0  -0.790  -1.4813   2.6886  -0.5931
 GSU  CA    C  CH1    0  -0.239  -2.2360   1.5831  -0.0662
 GSU  CB    C  CH2    0  -0.411  -3.7486   1.8221  -0.2173
 GSU  CG    C  CH2    0  -0.578  -4.2132   3.0387   0.5642
 GSU  CD    C  C      0   0.412  -5.7197   3.3397   0.4845
 GSU  OE1   O  OC    -1  -0.632  -6.1293   4.2534   1.2312
 GSU  OE2   O  O      0  -0.609  -6.4089   2.6721  -0.3114
 GSU  C     C  C      0   0.557  -1.8910   0.2456  -0.7195
 GSU  O     O  O      0  -0.405  -1.3331   0.1218  -1.7805
 GSU  N10   N  NC1    0  -0.835  -2.3027  -0.8554   0.0187
 GSU  O1S   O  OS     0  -0.632  -3.0013  -3.1765   0.4704
 GSU  O2S   O  OS     0  -0.608  -2.8894  -2.4070  -1.9170
 GSU  O5'   O  OC2    0  -0.567  -0.8551  -2.8189  -0.7307
 GSU  C4'   C  CH1    0  -0.048   1.3512  -3.2511   0.0141
 GSU  O4'   O  O2     0  -0.481   1.8116  -2.0486  -0.5967
 GSU  C1'   C  CH1    0   0.206   2.7823  -1.4251   0.2016
 GSU  N9    N  NR5    0  -0.540   2.5459  -0.0065   0.2152
 GSU  C4    C  CR56   0   0.496   3.3740   0.9659  -0.2739
 GSU  N3    N  N      0  -0.456   4.5851   0.8274  -0.8039
 GSU  N1    N  N      0  -0.473   4.5565   3.2027  -1.0513
 GSU  C6    C  CR6    0   0.467   3.3370   3.3262  -0.5162
 GSU  N6    N  NH2    0  -0.815   2.7852   4.5363  -0.4128
 GSU  C5    C  CR56   0   0.011   2.6831   2.1532  -0.0977
 GSU  N7    N  N      0  -0.470   1.4585   1.9212   0.4757
 GSU  C8    C  CR15   0   0.134   1.4165   0.6341   0.6425
 GSU  C2'   C  CH1    0  -0.055   2.6773  -2.0819   1.5782
 GSU  O2'   O  OH1    0  -0.650   3.8955  -1.9705   2.2471
 GSU  C3'   C  CH1    0  -0.031   2.2775  -3.5099   1.1982
 GSU  O3'   O  OH1    0  -0.664   3.3865  -4.2353   0.7422
 GSU  HC2   H  HCR6   0   0.255   6.0852   1.9630  -1.6092
 GSU  HA    H  HCH1   0   0.264  -2.0130   1.4955   1.0039
 GSU  HB2   H  HCH2   0   0.228  -3.9817   1.9376  -1.2796
 GSU  HB3   H  HCH2   0   0.227  -4.2974   0.9397   0.1208
 GSU  HG2   H  HCH2   0   0.217  -3.9382   2.9219   1.6183
 GSU  HG3   H  HCH2   0   0.235  -3.6676   3.9226   0.2223
 GSU  H10   H  HNC1   0   0.454  -2.7497  -0.7204   0.9188
 GSU  H4'   H  HCH1   0   0.285   1.4202  -4.0658  -0.7126
 GSU  H1'   H  HCH1   0   0.270   3.7879  -1.5657  -0.2077
 GSU  HN61  H  HNH2   0   0.410   1.9204   4.6670   0.0822
 GSU  HN62  H  HNH2   0   0.405   3.3257   5.3543  -0.6363
 GSU  H8    H  HCR5   0   0.285   0.5857   0.0989   1.0775
 GSU  H2'   H  HCH1   0   0.256   1.8616  -1.6234   2.1507
 GSU  HO2'  H  HOH1   0   0.472   3.7485  -2.1027   3.1893
 GSU  H3'   H  HCH1   0   0.262   1.7628  -4.0237   2.0202
 GSU  HO3'  H  HOH1   0   0.452   4.1149  -4.0786   1.3553
 GSU  H     H  HNH2   0   0.366  -0.4994   2.5938  -0.3589
 GSU  C5'   C  CH2    0  -0.192  -0.0902  -3.1074   0.4545
 GSU  H2    H  HNH2   0   0.341  -1.5508   2.7130  -1.6028
 GSU  H5'1  H  HCH2   0   0.250  -0.2136  -2.3074   1.1912
 GSU  H5'2  H  HCH2   0   0.281  -0.4332  -4.0435   0.8967

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
 GSU  C2   N3    aromatic  1.322  0.020  1.322
 GSU  C2   N1    aromatic  1.330  0.020  1.330
 GSU  C2   HC2   single    0.930  0.020  1.080
 GSU  S    N10   single    1.662  0.020  1.662
 GSU  S    O1S   deloc     1.442  0.020  1.442
 GSU  S    O2S   deloc     1.436  0.020  1.436
 GSU  S    O5'   single    1.585  0.020  1.585
 GSU  N    CA    single    1.458  0.019  1.458
 GSU  N    H     single    0.860  0.020  0.860
 GSU  N    H2    single    0.890  0.020  1.040
 GSU  CA   CB    single    1.530  0.020  1.530
 GSU  CA   C     single    1.525  0.021  1.525
 GSU  CA   HA    single    0.970  0.020  0.970
 GSU  CB   CG    single    1.519  0.020  1.519
 GSU  CB   HB2   single    0.970  0.020  1.090
 GSU  CB   HB3   single    0.970  0.020  1.090
 GSU  CG   CD    single    1.538  0.020  1.538
 GSU  CG   HG2   single    0.970  0.020  1.090
 GSU  CG   HG3   single    0.970  0.020  1.090
 GSU  CD   OE1   deloc     1.249  0.020  1.249
 GSU  CD   OE2   deloc     1.247  0.020  1.247
 GSU  C    O     double    1.231  0.020  1.231
 GSU  C    N10   single    1.388  0.020  1.388
 GSU  N10  H10   single    0.860  0.020  1.020
 GSU  O5'  C5'   single    1.440  0.020  1.440
 GSU  C5'  C4'   single    1.514  0.020  1.514
 GSU  C5'  H5'1  single    0.970  0.020  1.090
 GSU  C5'  H5'2  single    0.970  0.020  1.090
 GSU  C4'  O4'   single    1.425  0.020  1.425
 GSU  C4'  C3'   single    1.525  0.020  1.525
 GSU  C4'  H4'   single    0.970  0.020  1.090
 GSU  O4'  C1'   single    1.403  0.020  1.403
 GSU  C1'  N9    single    1.438  0.020  1.438
 GSU  C1'  C2'   single    1.529  0.020  1.529
 GSU  C1'  H1'   single    0.970  0.020  1.090
 GSU  N9   C4    aromatic  1.368  0.020  1.368
 GSU  N9   C8    aromatic  1.367  0.020  1.367
 GSU  C4   N3    aromatic  1.329  0.020  1.329
 GSU  C4   C5    aromatic  1.385  0.020  1.385
 GSU  N1   C6    aromatic  1.337  0.020  1.337
 GSU  C6   N6    single    1.334  0.020  1.334
 GSU  C6   C5    aromatic  1.407  0.020  1.407
 GSU  N6   HN61  single    0.860  0.020  1.020
 GSU  N6   HN62  single    0.860  0.020  1.020
 GSU  C5   N7    aromatic  1.372  0.020  1.372
 GSU  N7   C8    aromatic  1.299  0.020  1.299
 GSU  C8   H8    single    0.930  0.020  1.080
 GSU  C2'  O2'   single    1.394  0.020  1.394
 GSU  C2'  C3'   single    1.531  0.020  1.531
 GSU  C2'  H2'   single    0.970  0.020  1.090
 GSU  O2'  HO2'  single    0.850  0.020  0.980
 GSU  C3'  O3'   single    1.401  0.020  1.401
 GSU  C3'  H3'   single    0.970  0.020  1.090
 GSU  O3'  HO3'  single    0.850  0.020  0.980

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
 GSU  HC2   C2   N1    115.44  3.000
 GSU  HC2   C2   N3    116.13  3.000
 GSU  N1    C2   N3    128.43  3.000
 GSU  O5'   S    O2S   104.54  3.000
 GSU  O5'   S    O1S   110.32  3.000
 GSU  O2S   S    O1S   121.53  3.000
 GSU  O5'   S    N10   103.60  3.000
 GSU  O2S   S    N10   110.56  3.000
 GSU  O1S   S    N10   104.98  3.000
 GSU  H2    N    H     107.40  3.000
 GSU  H2    N    CA    110.36  3.000
 GSU  H     N    CA    114.00  3.000
 GSU  HA    CA   C     109.00  3.000
 GSU  HA    CA   CB    109.00  3.000
 GSU  C     CA   CB    110.10  1.900
 GSU  HA    CA   N     110.00  3.000
 GSU  C     CA   N     111.00  2.800
 GSU  CB    CA   N     110.50  1.700
 GSU  HB3   CB   HB2   106.18  3.000
 GSU  HB3   CB   CG    109.51  3.000
 GSU  HB2   CB   CG    110.48  3.000
 GSU  HB3   CB   CA    109.75  3.000
 GSU  HB2   CB   CA    108.74  3.000
 GSU  CG    CB   CA    112.00  3.000
 GSU  HG3   CG   HG2   105.17  3.000
 GSU  HG3   CG   CD    108.32  3.000
 GSU  HG2   CG   CD    108.45  3.000
 GSU  HG3   CG   CB    109.51  3.000
 GSU  HG2   CG   CB    109.44  3.000
 GSU  CD    CG   CB    115.45  3.000
 GSU  OE2   CD   OE1   126.30  3.000
 GSU  OE2   CD   CG    118.02  3.000
 GSU  OE1   CD   CG    115.68  3.000
 GSU  N10   C    O     121.61  3.000
 GSU  N10   C    CA    113.58  3.000
 GSU  O     C    CA    120.80  1.700
 GSU  H10   N10  C     119.82  3.000
 GSU  H10   N10  S     114.96  3.000
 GSU  C     N10  S     124.25  3.000
 GSU  C5'   O5'  S     118.82  3.000
 GSU  H4'   C4'  C3'   110.55  3.000
 GSU  H4'   C4'  O4'   108.86  3.000
 GSU  C3'   C4'  O4'   106.24  3.000
 GSU  H4'   C4'  C5'   108.90  3.000
 GSU  C3'   C4'  C5'   111.62  3.000
 GSU  O4'   C4'  C5'   110.61  3.000
 GSU  C1'   O4'  C4'   110.77  3.000
 GSU  H1'   C1'  C2'   110.16  3.000
 GSU  H1'   C1'  N9    106.33  3.000
 GSU  C2'   C1'  N9    113.83  3.000
 GSU  H1'   C1'  O4'   111.45  3.000
 GSU  C2'   C1'  O4'   105.89  3.000
 GSU  N9    C1'  O4'   109.26  3.000
 GSU  C8    N9   C4    106.20  3.000
 GSU  C8    N9   C1'   126.94  3.000
 GSU  C4    N9   C1'   126.76  3.000
 GSU  C5    C4   N3    126.48  3.000
 GSU  C5    C4   N9    105.19  3.000
 GSU  N3    C4   N9    128.33  3.000
 GSU  C4    N3   C2    111.67  3.000
 GSU  C6    N1   C2    119.22  3.000
 GSU  C5    C6   N6    122.76  3.000
 GSU  C5    C6   N1    117.77  3.000
 GSU  N6    C6   N1    119.47  3.000
 GSU  HN62  N6   HN61  117.79  3.000
 GSU  HN62  N6   C6    119.89  3.000
 GSU  HN61  N6   C6    120.81  3.000
 GSU  N7    C5   C6    132.86  3.000
 GSU  N7    C5   C4    110.70  3.000
 GSU  C6    C5   C4    116.44  3.000
 GSU  C8    N7   C5    104.49  3.000
 GSU  H8    C8   N7    124.61  3.000
 GSU  H8    C8   N9    121.97  3.000
 GSU  N7    C8   N9    113.42  3.000
 GSU  H2'   C2'  C3'   108.98  3.000
 GSU  H2'   C2'  O2'   111.46  3.000
 GSU  C3'   C2'  O2'   114.95  3.000
 GSU  H2'   C2'  C1'   109.97  3.000
 GSU  C3'   C2'  C1'   101.26  3.000
 GSU  O2'   C2'  C1'   109.73  3.000
 GSU  HO2'  O2'  C2'   108.98  3.000
 GSU  H3'   C3'  O3'   111.86  3.000
 GSU  H3'   C3'  C2'   111.92  3.000
 GSU  O3'   C3'  C2'   110.91  3.000
 GSU  H3'   C3'  C4'   112.09  3.000
 GSU  O3'   C3'  C4'   108.41  3.000
 GSU  C2'   C3'  C4'   101.13  3.000
 GSU  HO3'  O3'  C3'   107.85  3.000
 GSU  H5'2  C5'  H5'1  108.60  3.000
 GSU  H5'2  C5'  C4'   109.62  3.000
 GSU  H5'1  C5'  C4'   111.87  3.000
 GSU  H5'2  C5'  O5'   109.80  3.000
 GSU  H5'1  C5'  O5'   110.35  3.000
 GSU  C4'   C5'  O5'   106.58  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
 GSU  CONST_01  N9    C4   N3   C2    180.00   0.0  0
 GSU  CONST_02  C5    C4   N3   C2      0.00   0.0  0
 GSU  CONST_03  C5    C6   N1   C2      0.00   0.0  0
 GSU  CONST_04  C6    C5   C4   N9    180.00   0.0  0
 GSU  CONST_05  N7    C5   C4   N9      0.00   0.0  0
 GSU  CONST_06  C5    N7   C8   N9      0.00   0.0  0
 GSU  CONST_07  N7    C8   N9   C4      0.00   0.0  0
 GSU  CONST_08  N1    C2   N3   C4      0.00   0.0  0
 GSU  CONST_09  N1    C6   C5   C4      0.00   0.0  0
 GSU  CONST_10  C8    N7   C5   C4      0.00   0.0  0
 GSU  CONST_11  C6    N1   C2   N3      0.00   0.0  0
 GSU  CONST_12  C8    N9   C4   N3    180.00   0.0  0
 GSU  CONST_13  C6    C5   C4   N3      0.00   0.0  0
 GSU  CONST_14  N7    C5   C4   N3    180.00   0.0  0
 GSU  CONST_15  N7    C5   C6   N1    180.00   0.0  0
 GSU  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 GSU  CONST_17  C8    N9   C4   C5      0.00   0.0  0
 GSU  CONST_18  N3    C4   N9   C1'     0.00   0.0  0
 GSU  CONST_19  C5    C4   N9   C1'   180.00   0.0  0
 GSU  CONST_20  N7    C8   N9   C1'   180.00   0.0  0
 GSU  CONST_21  N6    C6   N1   C2    180.00   0.0  0
 GSU  CONST_22  N6    C6   C5   C4    180.00   0.0  0
 GSU  CONST_23  N7    C5   C6   N6      0.00   0.0  0
 GSU  CONST_24  H8    C8   N9   C1'     0.00   0.0  0
 GSU  CONST_25  HC2   C2   N3   C4    180.00   0.0  0
 GSU  CONST_26  HN61  N6   C6   N1    180.00   0.0  0
 GSU  CONST_27  HN62  N6   C6   N1      0.00   0.0  0
 GSU  CONST_28  CA    C    N10  S     180.00   0.0  0
 GSU  CONST_29  O     C    N10  S       0.00   0.0  0
 GSU  CONST_30  H10   N10  C    CA      0.00   0.0  0
 GSU  Var_01    C4'   C5'  O5'  S    -171.28  30.0  3
 GSU  Var_02    CD    CG   CB   CA   -179.17  30.0  3
 GSU  Var_03    OE1   CD   CG   CB    172.97  30.0  3
 GSU  Var_04    O1S   S    N10  C    -173.30  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
 GSU  chir_01  CA   N    CB   C    negativ
 GSU  chir_02  C4'  O4'  C5'  C3'  positiv
 GSU  chir_03  C1'  O4'  N9   C2'  negativ
 GSU  chir_04  C2'  O2'  C1'  C3'  negativ
 GSU  chir_05  C3'  O3'  C4'  C2'  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
 GSU  plan-1  C2    0.020
 GSU  plan-1  C1'   0.020
 GSU  plan-1  N9    0.020
 GSU  plan-1  C4    0.020
 GSU  plan-1  N3    0.020
 GSU  plan-1  N1    0.020
 GSU  plan-1  C6    0.020
 GSU  plan-1  N6    0.020
 GSU  plan-1  C5    0.020
 GSU  plan-1  N7    0.020
 GSU  plan-1  C8    0.020
 GSU  plan-1  HC2   0.020
 GSU  plan-1  H8    0.020
 GSU  plan-2  C6    0.020
 GSU  plan-2  N6    0.020
 GSU  plan-2  HN61  0.020
 GSU  plan-2  HN62  0.020
 GSU  plan-3  S     0.020
 GSU  plan-3  CA    0.020
 GSU  plan-3  C     0.020
 GSU  plan-3  O     0.020
 GSU  plan-3  N10   0.020
 GSU  plan-3  H10   0.020
 GSU  plan-4  CG    0.020
 GSU  plan-4  CD    0.020
 GSU  plan-4  OE1   0.020
 GSU  plan-4  OE2   0.020

