# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 13:56:16 2021
#   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  53  32  .  2022-03-18  2022-11-17
;
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   0.047  31.4552  75.6456  54.3200
 GSU  S     S  S     0   1.637  39.6712  78.5962  54.5209
 GSU  N     N  NH2   0  -0.820  40.4537  82.3121  52.7412
 GSU  CA    C  CH1   0  -0.176  39.0482  82.2911  53.0975
 GSU  CB    C  CH2   0  -0.477  38.1901  82.2285  51.8233
 GSU  CG    C  CH2   0  -0.595  36.7114  82.4755  52.0767
 GSU  CD    C  C     0   0.575  35.8486  82.2202  50.8732
 GSU  OE1   O  OH1   0  -0.585  34.6603  82.7918  50.9851
 GSU  OE2   O  O     0  -0.464  36.1732  81.5553  49.9162
 GSU  C     C  C     0   0.570  38.7510  81.0543  53.9364
 GSU  O     O  O     0  -0.422  37.7724  80.9299  54.6349
 GSU  N10   N  NC1   0  -0.828  39.6882  80.0637  53.7589
 GSU  O1S   O  OS    0  -0.606  39.2836  78.7481  55.8946
 GSU  O2S   O  OS    0  -0.627  40.9072  77.9535  54.1524
 GSU  O5'   O  OC2   0  -0.580  38.4434  77.8537  53.8403
 GSU  C4'   C  CR15  0   0.002  37.2780  77.1957  51.8501
 GSU  O4'   O  O     0  -0.488  36.3148  76.5003  52.6343
 GSU  C1'   C  CR15  0   0.194  35.1907  77.3074  52.8672
 GSU  N9    N  NR5   0  -0.547  34.6867  77.0391  54.1861
 GSU  C4    C  CR56  0   0.491  33.4716  76.4938  54.4949
 GSU  N3    N  N     0  -0.457  32.4935  76.1383  53.6665
 GSU  N1    N  N     0  -0.474  31.3039  75.4854  55.6316
 GSU  C6    C  CR6   0   0.461  32.2971  75.8482  56.4518
 GSU  N6    N  NH2   0  -0.816  32.1506  75.6865  57.7666
 GSU  C5    C  CR56  0  -0.011  33.4628  76.3860  55.8756
 GSU  N7    N  N     0  -0.447  34.6427  76.8404  56.4080
 GSU  C8    C  CR15  0   0.115  35.3408  77.2149  55.3794
 GSU  C2'   C  CR15  0  -0.030  35.6646  78.7513  52.6612
 GSU  O2'   O  OH1   0  -0.652  34.6467  79.6306  52.2915
 GSU  C3'   C  CR15  0  -0.060  36.6884  78.5748  51.5408
 GSU  O3'   O  OH1   0  -0.671  36.0777  78.5094  50.2818
 GSU  HC2   H  HCR6  0   0.253  30.6144  75.3293  53.7118
 GSU  H2    H  HNH2  0   0.376  40.6115  82.9135  51.9435
 GSU  HA    H  HCH1  0   0.275  38.7348  83.1564  53.6941
 GSU  HB2   H  HCH2  0   0.257  38.3560  81.2722  51.3226
 GSU  HB3   H  HCH2  0   0.277  38.5646  82.9947  51.1400
 GSU  HG2   H  HCH2  0   0.288  36.5513  83.4968  52.4284
 GSU  HG3   H  HCH2  0   0.292  36.3241  81.8301  52.8700
 GSU  HE1   H  HOH1  0   0.482  34.1062  82.5604  50.2243
 GSU  H10   H  HNC1  0   0.455  40.4929  80.3204  53.1801
 GSU  H4'   H  HCR5  0   0.282  37.4455  76.6606  50.9088
 GSU  H1'   H  HCR5  0   0.265  34.3772  77.0776  52.1707
 GSU  HN61  H  HNH2  0   0.412  32.8722  75.9624  58.4092
 GSU  HN62  H  HNH2  0   0.404  31.2974  75.3082  58.1398
 GSU  H8    H  HCR5  0   0.287  36.3410  77.6189  55.4287
 GSU  H2'   H  HCR5  0   0.249  36.1830  79.0953  53.5626
 GSU  HO2'  H  HOH1  0   0.468  34.2265  79.9823  53.0815
 GSU  H3'   H  HCR5  0   0.244  37.4592  79.3547  51.5702
 GSU  HO3'  H  HOH1  0   0.459  35.7801  79.3952  50.0422
 GSU  C5'   C  CH2   0  -0.220  38.6110  77.2106  52.5586
 GSU  H     H  HNH2  0   0.375  41.0059  82.6852  53.5023
 GSU  H5'1  H  HCH2  0   0.289  38.9717  76.1959  52.7282
 GSU  H5'2  H  HCH2  0   0.269  39.3368  77.7366  51.9344

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    1.654  0.020  1.654
 GSU  S    O1S   double    1.435  0.020  1.435
 GSU  S    O2S   double    1.441  0.020  1.441
 GSU  S    O5'   single    1.588  0.020  1.588
 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    1.520  0.020  1.520
 GSU  CB   HB2   single    0.970  0.020  1.090
 GSU  CB   HB3   single    0.970  0.020  1.090
 GSU  CG   CD    single    1.503  0.020  1.503
 GSU  CG   HG2   single    0.970  0.020  1.090
 GSU  CG   HG3   single    0.970  0.020  1.090
 GSU  CD   OE1   single    1.323  0.020  1.323
 GSU  CD   OE2   double    1.210  0.020  1.210
 GSU  OE1  HE1   single    0.850  0.020  0.980
 GSU  C    O     double    1.231  0.020  1.231
 GSU  C    N10   single    1.375  0.020  1.375
 GSU  N10  H10   single    0.860  0.020  1.020
 GSU  O5'  C5'   single    1.444  0.020  1.444
 GSU  C5'  C4'   single    1.510  0.020  1.510
 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    1.423  0.020  1.423
 GSU  C4'  C3'   single    1.531  0.020  1.531
 GSU  C4'  H4'   single    0.970  0.020  1.090
 GSU  O4'  C1'   single    1.403  0.020  1.403
 GSU  C1'  N9    single    1.437  0.020  1.437
 GSU  C1'  C2'   single    1.534  0.020  1.534
 GSU  C1'  H1'   single    0.970  0.020  1.090
 GSU  N9   C4    aromatic  1.367  0.020  1.367
 GSU  N9   C8    aromatic  1.372  0.020  1.372
 GSU  C4   N3    aromatic  1.330  0.020  1.330
 GSU  C4   C5    aromatic  1.385  0.020  1.385
 GSU  N1   C6    aromatic  1.338  0.020  1.338
 GSU  C6   N6    single    1.333  0.020  1.333
 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  1.298  0.020  1.298
 GSU  C8   H8    single    0.930  0.020  1.080
 GSU  C2'  O2'   single    1.395  0.020  1.395
 GSU  C2'  C3'   single    1.528  0.020  1.528
 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    116.12  3.000
 GSU  N1    C2   N3    128.44  3.000
 GSU  O5'   S    O2S   110.18  3.000
 GSU  O5'   S    O1S   104.53  3.000
 GSU  O2S   S    O1S   121.57  3.000
 GSU  O5'   S    N10   103.02  3.000
 GSU  O2S   S    N10   105.61  3.000
 GSU  O1S   S    N10   110.48  3.000
 GSU  H2    N    H     106.79  3.000
 GSU  H2    N    CA    110.71  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   105.98  3.000
 GSU  HB3   CB   CG    108.88  3.000
 GSU  HB2   CB   CG    111.49  3.000
 GSU  HB3   CB   CA    107.37  3.000
 GSU  HB2   CB   CA    109.32  3.000
 GSU  CG    CB   CA    113.45  3.000
 GSU  HG3   CG   HG2   105.46  3.000
 GSU  HG3   CG   CD    106.10  3.000
 GSU  HG2   CG   CD    109.43  3.000
 GSU  HG3   CG   CB    111.68  3.000
 GSU  HG2   CG   CB    110.38  3.000
 GSU  CD    CG   CB    113.41  3.000
 GSU  OE2   CD   OE1   123.04  3.000
 GSU  OE2   CD   CG    124.95  3.000
 GSU  OE1   CD   CG    111.99  3.000
 GSU  HE1   OE1  CD    110.11  3.000
 GSU  N10   C    O     123.52  3.000
 GSU  N10   C    CA    112.37  3.000
 GSU  O     C    CA    120.80  1.700
 GSU  H10   N10  C     115.34  3.000
 GSU  H10   N10  S     119.41  3.000
 GSU  C     N10  S     124.94  3.000
 GSU  C5'   O5'  S     119.93  3.000
 GSU  H4'   C4'  C3'   108.98  3.000
 GSU  H4'   C4'  O4'   109.76  3.000
 GSU  C3'   C4'  O4'   106.90  3.000
 GSU  H4'   C4'  C5'   105.84  3.000
 GSU  C3'   C4'  C5'   115.21  3.000
 GSU  O4'   C4'  C5'   110.11  3.000
 GSU  C1'   O4'  C4'   110.64  3.000
 GSU  H1'   C1'  C2'   109.98  3.000
 GSU  H1'   C1'  N9    106.49  3.000
 GSU  C2'   C1'  N9    114.04  3.000
 GSU  H1'   C1'  O4'   111.64  3.000
 GSU  C2'   C1'  O4'   105.76  3.000
 GSU  N9    C1'  O4'   109.02  3.000
 GSU  C8    N9   C4    106.16  3.000
 GSU  C8    N9   C1'   127.37  3.000
 GSU  C4    N9   C1'   126.40  3.000
 GSU  C5    C4   N3    126.54  3.000
 GSU  C5    C4   N9    105.18  3.000
 GSU  N3    C4   N9    128.28  3.000
 GSU  C4    N3   C2    111.67  3.000
 GSU  C6    N1   C2    119.17  3.000
 GSU  C5    C6   N6    122.78  3.000
 GSU  C5    C6   N1    117.87  3.000
 GSU  N6    C6   N1    119.35  3.000
 GSU  HN62  N6   HN61  118.39  3.000
 GSU  HN62  N6   C6    120.35  3.000
 GSU  HN61  N6   C6    121.24  3.000
 GSU  N7    C5   C6    132.85  3.000
 GSU  N7    C5   C4    110.83  3.000
 GSU  C6    C5   C4    116.31  3.000
 GSU  C8    N7   C5    104.51  3.000
 GSU  H8    C8   N7    124.74  3.000
 GSU  H8    C8   N9    121.95  3.000
 GSU  N7    C8   N9    113.31  3.000
 GSU  H2'   C2'  C3'   108.82  3.000
 GSU  H2'   C2'  O2'   111.44  3.000
 GSU  C3'   C2'  O2'   111.56  3.000
 GSU  H2'   C2'  C1'   109.35  3.000
 GSU  C3'   C2'  C1'   101.35  3.000
 GSU  O2'   C2'  C1'   113.80  3.000
 GSU  HO2'  O2'  C2'   109.38  3.000
 GSU  H3'   C3'  O3'   111.32  3.000
 GSU  H3'   C3'  C2'   111.65  3.000
 GSU  O3'   C3'  C2'   111.86  3.000
 GSU  H3'   C3'  C4'   111.36  3.000
 GSU  O3'   C3'  C4'   107.90  3.000
 GSU  C2'   C3'  C4'   102.35  3.000
 GSU  HO3'  O3'  C3'   108.35  3.000
 GSU  H5'2  C5'  H5'1  108.50  3.000
 GSU  H5'2  C5'  C4'   108.86  3.000
 GSU  H5'1  C5'  C4'   110.86  3.000
 GSU  H5'2  C5'  O5'   111.71  3.000
 GSU  H5'1  C5'  O5'   108.35  3.000
 GSU  C4'   C5'  O5'   108.57  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  CONST_31  HE1   OE1  CD   CG    180.00   0.0  0
 GSU  Var_01    C4'   C5'  O5'  S    -152.62  30.0  3
 GSU  Var_02    CD    CG   CB   CA   -171.68  30.0  3
 GSU  Var_03    OE1   CD   CG   CB   -161.89  30.0  3
 GSU  Var_04    O1S   S    N10  C     -40.47  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
 GSU  plan-4  HE1   0.020

