# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 00:39:45 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 5'-O-(L-alpha-aspartylsulfamoyl)adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(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
 DSZ  DSZ  5'-O-(L-alpha-aspartylsulfamoyl)adenosine  ligand  49  31  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DSZ
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
 DSZ  C     C  C      0   0.557  -2.1395   0.6144  -0.6414
 DSZ  N     N  NH2    0  -0.794  -1.4277   2.9871  -0.4778
 DSZ  O     O  O      0  -0.408  -1.5962   0.4171  -1.6995
 DSZ  N1    N  N      0  -0.473   4.6385   2.7942  -0.9604
 DSZ  C2    C  C1     0   0.049   5.0300   1.5331  -1.1205
 DSZ  N3    N  N      0  -0.456   4.3848   0.4247  -0.7985
 DSZ  C4    C  CR5    0   0.493   3.2003   0.6864  -0.2543
 DSZ  C5    C  CR5    0   0.011   2.6576   1.9404  -0.0285
 DSZ  C6    C  C      0   0.468   3.4439   3.0418  -0.4118
 DSZ  N6    N  NH2    0  -0.815   3.0410   4.3036  -0.2596
 DSZ  N7    N  N      0  -0.470   1.4159   1.8357   0.5452
 DSZ  C8    C  CR15   0   0.136   1.2197   0.5577   0.6639
 DSZ  N9    N  NR5    0  -0.539   2.2624  -0.1974   0.2035
 DSZ  CA    C  CH1    0  -0.237  -2.3566   1.9881  -0.0158
 DSZ  CB    C  CH2    0  -0.564  -3.7918   2.4257  -0.3136
 DSZ  CG    C  C      0   0.422  -4.1990   3.6781   0.4902
 DSZ  C1'   C  CH1    0   0.205   2.3305  -1.6336   0.1440
 DSZ  C2'   C  CH1    0  -0.051   2.2039  -2.3149   1.5070
 DSZ  O2'   O  OH1    0  -0.651   3.4541  -2.3748   2.1210
 DSZ  C3'   C  CH1    0  -0.032   1.6104  -3.6703   1.1128
 DSZ  O3'   O  OH1    0  -0.664   2.5938  -4.5192   0.5878
 DSZ  C4'   C  CH1    0  -0.049   0.6778  -3.2641  -0.0231
 DSZ  O4'   O  O2     0  -0.481   1.2634  -2.1153  -0.6283
 DSZ  C5'   C  CH2    0  -0.191  -0.7184  -2.9514   0.4738
 DSZ  O5'   O  OC2    0  -0.567  -1.4752  -2.5449  -0.6804
 DSZ  NAT   N  NC1    0  -0.835  -2.6657  -0.4290   0.1099
 DSZ  OAX   O  OS     0  -0.609  -3.4805  -1.8985  -1.8062
 DSZ  OAY   O  OS     0  -0.632  -3.6121  -2.6565   0.5840
 DSZ  SBE   S  S      0   1.630  -2.9337  -1.9584  -0.4799
 DSZ  OD1   O  OC    -1  -0.613  -4.8821   4.5282  -0.1117
 DSZ  OD2   O  O      0  -0.610  -3.8463   3.7109   1.6847
 DSZ  HN    H  HNH2   0   0.364  -0.4862   2.7682  -0.1707
 DSZ  HNA   H  HNH2   0   0.339  -1.4110   3.0063  -1.4901
 DSZ  HN6   H  HNH2   0   0.405   3.6599   5.0626  -0.4878
 DSZ  HN6A  H  HNH2   0   0.410   2.1840   4.5198   0.2181
 DSZ  HA    H  HCH1   0   0.262  -2.2561   1.8974   1.0698
 DSZ  HB    H  HCH2   0   0.226  -3.9024   2.6027  -1.3869
 DSZ  HBA   H  HCH2   0   0.243  -4.4948   1.6248  -0.0593
 DSZ  H1'   H  HCH1   0   0.271   3.2959  -1.8766  -0.3114
 DSZ  H2'   H  HCH1   0   0.255   1.4776  -1.7746   2.1277
 DSZ  HO2'  H  HOH1   0   0.472   3.3325  -2.5072   3.0666
 DSZ  H3'   H  HCH1   0   0.262   1.0687  -4.1371   1.9456
 DSZ  HO3'  H  HOH1   0   0.453   3.3466  -4.5154   1.1907
 DSZ  H4'   H  HCH1   0   0.285   0.6127  -4.0610  -0.7699
 DSZ  H5'   H  HCH2   0   0.282  -1.1619  -3.8470   0.9107
 DSZ  H5'A  H  HCH2   0   0.248  -0.7174  -2.1593   1.2292
 DSZ  HNAT  H  HNC1   0   0.455  -3.0844  -0.2391   1.0136
 DSZ  H2    H  H      0   0.255   6.0069   1.4024  -1.5733
 DSZ  H8    H  HCR5   0   0.283   0.3302   0.1107   1.0804

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
 DSZ  CA   C     single    1.525  0.020  1.525
 DSZ  C    NAT   single    1.389  0.020  1.389
 DSZ  C    O     double    1.206  0.020  1.206
 DSZ  N    CA    single    1.440  0.020  1.440
 DSZ  N    HN    single    0.890  0.020  1.040
 DSZ  N    HNA   single    0.890  0.020  1.040
 DSZ  C2   N1    aromatic  1.330  0.020  1.330
 DSZ  N1   C6    aromatic  1.338  0.020  1.338
 DSZ  N3   C2    aromatic  1.322  0.020  1.322
 DSZ  C2   H2    single    0.930  0.020  1.080
 DSZ  N3   C4    aromatic  1.330  0.020  1.330
 DSZ  N9   C4    aromatic  1.368  0.020  1.368
 DSZ  C4   C5    aromatic  1.385  0.020  1.385
 DSZ  C5   N7    aromatic  1.372  0.020  1.372
 DSZ  C5   C6    aromatic  1.407  0.020  1.407
 DSZ  C6   N6    single    1.333  0.020  1.333
 DSZ  N6   HN6   single    0.860  0.020  1.020
 DSZ  N6   HN6A  single    0.860  0.020  1.020
 DSZ  C8   N7    aromatic  1.298  0.020  1.298
 DSZ  N9   C8    aromatic  1.367  0.020  1.367
 DSZ  C8   H8    single    0.930  0.020  1.080
 DSZ  C1'  N9    single    1.439  0.020  1.439
 DSZ  CA   CB    single    1.530  0.020  1.530
 DSZ  CA   HA    single    0.970  0.020  1.090
 DSZ  CB   CG    single    1.543  0.020  1.543
 DSZ  CB   HB    single    0.970  0.020  1.090
 DSZ  CB   HBA   single    0.970  0.020  1.090
 DSZ  CG   OD2   deloc     1.246  0.020  1.246
 DSZ  CG   OD1   deloc     1.246  0.020  1.246
 DSZ  O4'  C1'   single    1.402  0.020  1.402
 DSZ  C1'  C2'   single    1.529  0.020  1.529
 DSZ  C1'  H1'   single    0.970  0.020  1.090
 DSZ  C3'  C2'   single    1.531  0.020  1.531
 DSZ  C2'  O2'   single    1.394  0.020  1.394
 DSZ  C2'  H2'   single    0.970  0.020  1.090
 DSZ  O2'  HO2'  single    0.850  0.020  0.980
 DSZ  C4'  C3'   single    1.525  0.020  1.525
 DSZ  O3'  C3'   single    1.401  0.020  1.401
 DSZ  C3'  H3'   single    0.970  0.020  1.090
 DSZ  O3'  HO3'  single    0.850  0.020  0.980
 DSZ  C5'  C4'   single    1.515  0.020  1.515
 DSZ  C4'  O4'   single    1.424  0.020  1.424
 DSZ  C4'  H4'   single    0.970  0.020  1.090
 DSZ  C5'  O5'   single    1.439  0.020  1.439
 DSZ  C5'  H5'   single    0.970  0.020  1.090
 DSZ  C5'  H5'A  single    0.970  0.020  1.090
 DSZ  SBE  O5'   single    1.585  0.020  1.585
 DSZ  NAT  SBE   single    1.661  0.020  1.661
 DSZ  NAT  HNAT  single    0.860  0.020  1.020
 DSZ  OAX  SBE   deloc     1.436  0.020  1.436
 DSZ  SBE  OAY   deloc     1.442  0.020  1.442

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
 DSZ  NAT   C    CA   113.62  3.000
 DSZ  NAT   C    O    121.49  3.000
 DSZ  CA    C    O    124.86  3.000
 DSZ  HNA   N    HN   106.94  3.000
 DSZ  HNA   N    CA   110.15  3.000
 DSZ  HN    N    CA   110.60  3.000
 DSZ  C6    N1   C2   119.19  3.000
 DSZ  H2    C2   N3   116.11  3.000
 DSZ  H2    C2   N1   115.44  3.000
 DSZ  N3    C2   N1   128.45  3.000
 DSZ  C4    N3   C2   111.67  3.000
 DSZ  N9    C4   C5   105.18  3.000
 DSZ  C5    C4   N3   126.45  3.000
 DSZ  N9    C4   N3   128.37  3.000
 DSZ  N7    C5   C6   132.82  3.000
 DSZ  C6    C5   C4   116.46  3.000
 DSZ  N7    C5   C4   110.72  3.000
 DSZ  N6    C6   C5   122.75  3.000
 DSZ  N6    C6   N1   119.46  3.000
 DSZ  C5    C6   N1   117.78  3.000
 DSZ  HN6A  N6   HN6  118.06  3.000
 DSZ  HN6A  N6   C6   121.05  3.000
 DSZ  HN6   N6   C6   120.16  3.000
 DSZ  C8    N7   C5   104.48  3.000
 DSZ  H8    C8   N9   121.99  3.000
 DSZ  H8    C8   N7   124.58  3.000
 DSZ  N9    C8   N7   113.43  3.000
 DSZ  C1'   N9   C8   126.95  3.000
 DSZ  C1'   N9   C4   126.78  3.000
 DSZ  C8    N9   C4   106.19  3.000
 DSZ  HA    CA   CB   107.64  3.000
 DSZ  HA    CA   N    108.46  3.000
 DSZ  CB    CA   N    110.13  3.000
 DSZ  HA    CA   C    108.62  3.000
 DSZ  CB    CA   C    108.14  3.000
 DSZ  N     CA   C    113.67  3.000
 DSZ  HBA   CB   HB   106.33  3.000
 DSZ  HBA   CB   CG   107.64  3.000
 DSZ  HB    CB   CG   110.69  3.000
 DSZ  HBA   CB   CA   110.35  3.000
 DSZ  HB    CB   CA   109.41  3.000
 DSZ  CG    CB   CA   112.24  3.000
 DSZ  OD2   CG   OD1  126.91  3.000
 DSZ  OD1   CG   CB   116.55  3.000
 DSZ  OD2   CG   CB   116.49  3.000
 DSZ  H1'   C1'  O4'  111.45  3.000
 DSZ  H1'   C1'  C2'  110.17  3.000
 DSZ  O4'   C1'  C2'  105.95  3.000
 DSZ  H1'   C1'  N9   106.28  3.000
 DSZ  C2'   C1'  N9   113.82  3.000
 DSZ  O4'   C1'  N9   109.24  3.000
 DSZ  H2'   C2'  C3'  108.95  3.000
 DSZ  H2'   C2'  O2'  111.44  3.000
 DSZ  C3'   C2'  O2'  115.02  3.000
 DSZ  H2'   C2'  C1'  109.85  3.000
 DSZ  O2'   C2'  C1'  109.72  3.000
 DSZ  C3'   C2'  C1'  101.36  3.000
 DSZ  HO2'  O2'  C2'  108.98  3.000
 DSZ  H3'   C3'  C4'  112.13  3.000
 DSZ  H3'   C3'  O3'  111.90  3.000
 DSZ  C4'   C3'  O3'  108.15  3.000
 DSZ  H3'   C3'  C2'  111.87  3.000
 DSZ  O3'   C3'  C2'  111.14  3.000
 DSZ  C4'   C3'  C2'  101.13  3.000
 DSZ  HO3'  O3'  C3'  108.13  3.000
 DSZ  H4'   C4'  C5'  108.63  3.000
 DSZ  H4'   C4'  O4'  108.78  3.000
 DSZ  C5'   C4'  O4'  110.60  3.000
 DSZ  H4'   C4'  C3'  110.54  3.000
 DSZ  O4'   C4'  C3'  106.25  3.000
 DSZ  C5'   C4'  C3'  111.99  3.000
 DSZ  C4'   O4'  C1'  110.85  3.000
 DSZ  H5'A  C5'  H5'  108.55  3.000
 DSZ  H5'A  C5'  O5'  110.47  3.000
 DSZ  H5'   C5'  O5'  109.84  3.000
 DSZ  H5'A  C5'  C4'  112.02  3.000
 DSZ  H5'   C5'  C4'  109.67  3.000
 DSZ  O5'   C5'  C4'  106.26  3.000
 DSZ  SBE   O5'  C5'  119.16  3.000
 DSZ  HNAT  NAT  SBE  114.99  3.000
 DSZ  HNAT  NAT  C    119.85  3.000
 DSZ  SBE   NAT  C    124.10  3.000
 DSZ  OAY   SBE  OAX  121.51  3.000
 DSZ  OAY   SBE  NAT  105.05  3.000
 DSZ  OAX   SBE  NAT  110.55  3.000
 DSZ  OAY   SBE  O5'  110.31  3.000
 DSZ  OAX   SBE  O5'  104.42  3.000
 DSZ  NAT   SBE  O5'  103.72  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
 DSZ  CONST_01  C4    N3   C2   N1     0.00   0.0  0
 DSZ  CONST_02  C4    C5   C6   N1     0.00   0.0  0
 DSZ  CONST_03  N7    C5   C6   N1   180.00   0.0  0
 DSZ  CONST_04  C5    C6   N1   C2     0.00   0.0  0
 DSZ  CONST_05  N9    C4   N3   C2   180.00   0.0  0
 DSZ  CONST_06  C5    C4   N3   C2     0.00   0.0  0
 DSZ  CONST_07  C6    N1   C2   N3     0.00   0.0  0
 DSZ  CONST_08  C8    N9   C4   N3   180.00   0.0  0
 DSZ  CONST_09  N7    C5   C4   N3   180.00   0.0  0
 DSZ  CONST_10  C6    C5   C4   N3     0.00   0.0  0
 DSZ  CONST_11  N7    C8   N9   C4     0.00   0.0  0
 DSZ  CONST_12  C8    N7   C5   C4     0.00   0.0  0
 DSZ  CONST_13  C8    N9   C4   C5     0.00   0.0  0
 DSZ  CONST_14  N9    C8   N7   C5     0.00   0.0  0
 DSZ  CONST_15  N9    C4   C5   C6   180.00   0.0  0
 DSZ  CONST_16  C8    N7   C5   C6   180.00   0.0  0
 DSZ  CONST_17  N9    C4   C5   N7     0.00   0.0  0
 DSZ  CONST_18  C1'   N9   C4   N3     0.00   0.0  0
 DSZ  CONST_19  C1'   N9   C4   C5   180.00   0.0  0
 DSZ  CONST_20  C1'   N9   C8   N7   180.00   0.0  0
 DSZ  CONST_21  N6    C6   N1   C2   180.00   0.0  0
 DSZ  CONST_22  N6    C6   C5   C4   180.00   0.0  0
 DSZ  CONST_23  N7    C5   C6   N6     0.00   0.0  0
 DSZ  CONST_24  H2    C2   N3   C4   180.00   0.0  0
 DSZ  CONST_25  H8    C8   N9   C4   180.00   0.0  0
 DSZ  CONST_26  HN6   N6   C6   N1     0.00   0.0  0
 DSZ  CONST_27  HN6A  N6   C6   N1   180.00   0.0  0
 DSZ  CONST_28  SBE   NAT  C    O      0.00   0.0  0
 DSZ  CONST_30  HNAT  NAT  C    O    180.00   0.0  0
 DSZ  Var_01    O5'   SBE  NAT  C     70.23  30.0  3
 DSZ  Var_02    OD2   CG   CB   CA   -42.21  30.0  3
 DSZ  Var_03    NAT   SBE  O5'  C5'   74.61  30.0  2
 DSZ  Var_04    H5'   C5'  O5'  SBE   69.60  30.0  2

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

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
 DSZ  plan-1  N1    0.020
 DSZ  plan-1  C2    0.020
 DSZ  plan-1  N3    0.020
 DSZ  plan-1  C4    0.020
 DSZ  plan-1  C5    0.020
 DSZ  plan-1  C6    0.020
 DSZ  plan-1  N6    0.020
 DSZ  plan-1  N7    0.020
 DSZ  plan-1  C8    0.020
 DSZ  plan-1  N9    0.020
 DSZ  plan-1  C1'   0.020
 DSZ  plan-1  H2    0.020
 DSZ  plan-1  H8    0.020
 DSZ  plan-2  C6    0.020
 DSZ  plan-2  N6    0.020
 DSZ  plan-2  HN6   0.020
 DSZ  plan-2  HN6A  0.020
 DSZ  plan-3  C     0.020
 DSZ  plan-3  O     0.020
 DSZ  plan-3  CA    0.020
 DSZ  plan-3  NAT   0.020
 DSZ  plan-3  SBE   0.020
 DSZ  plan-3  HNAT  0.020
 DSZ  plan-4  CB    0.020
 DSZ  plan-4  CG    0.020
 DSZ  plan-4  OD1   0.020
 DSZ  plan-4  OD2   0.020

