# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 03:19:43 2021
#   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  50  31  .  2021-08-08  2022-11-17
;
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   0.604  66.3740   9.8614   6.1829
 DSZ  N     N  NH2   0  -0.789  65.5627  12.1220   6.4378
 DSZ  O     O  O     0  -0.415  65.9460   9.5812   7.2736
 DSZ  N1    N  N     0  -0.474  62.7459   2.5126  11.6990
 DSZ  C2    C  CR16  0   0.047  61.8524   2.9618  10.8219
 DSZ  N3    N  N     0  -0.458  62.0415   3.7824   9.8030
 DSZ  C4    C  CR56  0   0.493  63.3130   4.1611   9.7060
 DSZ  C5    C  CR56  0  -0.011  64.3525   3.7765  10.5362
 DSZ  C6    C  CR6   0   0.459  64.0211   2.9017  11.5870
 DSZ  N6    N  NH2   0  -0.816  64.9229   2.4448  12.4567
 DSZ  N7    N  N     0  -0.448  65.5318   4.3539  10.1397
 DSZ  C8    C  CR15  0   0.118  65.2122   5.0679   9.1034
 DSZ  N9    N  NR5   0  -0.545  63.8791   5.0007   8.7875
 DSZ  CA    C  CH1   0  -0.214  66.1095  11.1859   5.4832
 DSZ  CB    C  CH2   0  -0.617  67.3500  11.7998   4.8450
 DSZ  CG    C  C     0   0.575  68.4670  11.9889   5.8350
 DSZ  C1'   C  CH1   0   0.204  63.1976   5.6334   7.6910
 DSZ  C2'   C  CH1   0  -0.021  63.3461   7.1541   7.6535
 DSZ  O2'   O  OH1   0  -0.651  62.4304   7.7240   8.5331
 DSZ  C3'   C  CH1   0  -0.044  63.1261   7.4369   6.1660
 DSZ  O3'   O  OH1   0  -0.663  61.7435   7.4750   5.9400
 DSZ  C4'   C  CH1   0  -0.027  63.7747   6.2051   5.5123
 DSZ  O4'   O  O2    0  -0.490  63.7231   5.1615   6.4793
 DSZ  C5'   C  CH2   0  -0.217  65.1926   6.3931   5.0249
 DSZ  O5'   O  OC2   0  -0.577  66.0127   6.7340   6.1596
 DSZ  NAT   N  NC1   0  -0.842  67.0420   8.9309   5.4062
 DSZ  OAX   O  OS    0  -0.628  68.1090   6.7872   4.8259
 DSZ  OAY   O  OS    0  -0.604  68.0148   7.4496   7.2455
 DSZ  SBE   S  S     0   1.639  67.4301   7.4064   5.9357
 DSZ  OD1   O  OH1   0  -0.589  69.2758  12.9813   5.4957
 DSZ  OD2   O  O     0  -0.430  68.6316  11.2936   6.8057
 DSZ  HN    H  HNH2  0   0.361  65.2702  12.9552   5.9435
 DSZ  HNA   H  HNH2  0   0.359  64.7293  11.7460   6.8713
 DSZ  HN6   H  HNH2  0   0.404  64.6343   1.8737  13.2322
 DSZ  HN6A  H  HNH2  0   0.411  65.8737   2.7692  12.4350
 DSZ  H8    H  HCR5  0   0.285  65.9083   5.6580   8.5274
 DSZ  HA    H  HCH1  0   0.295  65.4182  10.9390   4.6603
 DSZ  HB    H  HCH2  0   0.300  67.7282  11.1931   4.0163
 DSZ  HBA   H  HCH2  0   0.307  67.0767  12.7521   4.3882
 DSZ  H1'   H  HCH1  0   0.264  62.1403   5.3665   7.7981
 DSZ  H2'   H  HCH1  0   0.255  64.3739   7.4356   7.9067
 DSZ  HO2'  H  HOH1  0   0.462  62.6675   8.6449   8.6774
 DSZ  H3'   H  HCH1  0   0.246  63.6107   8.3671   5.8430
 DSZ  HO3'  H  HOH1  0   0.459  61.5907   7.6292   5.0022
 DSZ  H4'   H  HCH1  0   0.280  63.1988   5.9098   4.6276
 DSZ  H5'   H  HCH2  0   0.288  65.5713   5.4755   4.5742
 DSZ  H5'A  H  HCH2  0   0.266  65.2088   7.1873   4.2740
 DSZ  HNAT  H  HNC1  0   0.455  67.3778   9.1638   4.4794
 DSZ  HOD1  H  HOH1  0   0.483  70.0081  13.0471   6.1274
 DSZ  H2    H  HCR6  0   0.253  60.8380   2.6056  10.9666

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    1.521  0.020  1.521
 DSZ  C    NAT   single    1.384  0.020  1.384
 DSZ  C    O     double    1.205  0.020  1.205
 DSZ  N    CA    single    1.444  0.020  1.444
 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  1.367  0.020  1.367
 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    1.334  0.020  1.334
 DSZ  N6   HN6   single    0.860  0.020  1.020
 DSZ  N6   HN6A  single    0.860  0.020  1.020
 DSZ  C8   N7    aromatic  1.299  0.020  1.299
 DSZ  N9   C8    aromatic  1.372  0.020  1.372
 DSZ  C8   H8    single    0.930  0.020  1.080
 DSZ  C1'  N9    single    1.438  0.020  1.438
 DSZ  CA   CB    single    1.524  0.020  1.524
 DSZ  CA   HA    single    0.970  0.020  1.090
 DSZ  CB   CG    single    1.505  0.020  1.505
 DSZ  CB   HB    single    0.970  0.020  1.090
 DSZ  CB   HBA   single    0.970  0.020  1.090
 DSZ  CG   OD2   double    1.205  0.020  1.205
 DSZ  CG   OD1   single    1.324  0.020  1.324
 DSZ  O4'  C1'   single    1.402  0.020  1.402
 DSZ  C1'  C2'   single    1.528  0.020  1.528
 DSZ  C1'  H1'   single    0.970  0.020  1.090
 DSZ  C3'  C2'   single    1.530  0.020  1.530
 DSZ  C2'  O2'   single    1.392  0.020  1.392
 DSZ  C2'  H2'   single    0.970  0.020  1.090
 DSZ  O2'  HO2'  single    0.850  0.020  0.980
 DSZ  C4'  C3'   single    1.538  0.020  1.538
 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    1.511  0.020  1.511
 DSZ  C4'  O4'   single    1.424  0.020  1.424
 DSZ  C4'  H4'   single    0.970  0.020  1.090
 DSZ  C5'  O5'   single    1.441  0.020  1.441
 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    1.660  0.020  1.660
 DSZ  NAT  HNAT  single    0.860  0.020  1.020
 DSZ  OAX  SBE   double    1.441  0.020  1.441
 DSZ  SBE  OAY   double    1.435  0.020  1.435
 DSZ  OD1  HOD1  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
 DSZ  NAT   C    CA   114.28  3.000
 DSZ  NAT   C    O    121.55  3.000
 DSZ  CA    C    O    123.86  3.000
 DSZ  HNA   N    HN   106.09  3.000
 DSZ  HNA   N    CA   110.74  3.000
 DSZ  HN    N    CA   108.68  3.000
 DSZ  C6    N1   C2   119.13  3.000
 DSZ  H2    C2   N3   116.13  3.000
 DSZ  H2    C2   N1   115.43  3.000
 DSZ  N3    C2   N1   128.45  3.000
 DSZ  C4    N3   C2   111.70  3.000
 DSZ  N9    C4   C5   105.22  3.000
 DSZ  C5    C4   N3   126.49  3.000
 DSZ  N9    C4   N3   128.29  3.000
 DSZ  N7    C5   C6   132.85  3.000
 DSZ  C6    C5   C4   116.34  3.000
 DSZ  N7    C5   C4   110.81  3.000
 DSZ  N6    C6   C5   122.74  3.000
 DSZ  N6    C6   N1   119.36  3.000
 DSZ  C5    C6   N1   117.89  3.000
 DSZ  HN6A  N6   HN6  118.14  3.000
 DSZ  HN6A  N6   C6   121.01  3.000
 DSZ  HN6   N6   C6   120.23  3.000
 DSZ  C8    N7   C5   104.51  3.000
 DSZ  H8    C8   N9   122.07  3.000
 DSZ  H8    C8   N7   124.60  3.000
 DSZ  N9    C8   N7   113.33  3.000
 DSZ  C1'   N9   C8   127.93  3.000
 DSZ  C1'   N9   C4   125.90  3.000
 DSZ  C8    N9   C4   106.13  3.000
 DSZ  HA    CA   CB   106.73  3.000
 DSZ  HA    CA   N    113.64  3.000
 DSZ  CB    CA   N    108.89  3.000
 DSZ  HA    CA   C    104.91  3.000
 DSZ  CB    CA   C    113.69  3.000
 DSZ  N     CA   C    109.04  3.000
 DSZ  HBA   CB   HB   104.68  3.000
 DSZ  HBA   CB   CG   110.59  3.000
 DSZ  HB    CB   CG   108.14  3.000
 DSZ  HBA   CB   CA   108.85  3.000
 DSZ  HB    CB   CA   112.03  3.000
 DSZ  CG    CB   CA   112.30  3.000
 DSZ  OD2   CG   OD1  123.72  3.000
 DSZ  OD1   CG   CB   112.27  3.000
 DSZ  OD2   CG   CB   123.97  3.000
 DSZ  H1'   C1'  O4'  111.35  3.000
 DSZ  H1'   C1'  C2'  109.78  3.000
 DSZ  O4'   C1'  C2'  106.09  3.000
 DSZ  H1'   C1'  N9   106.00  3.000
 DSZ  C2'   C1'  N9   114.24  3.000
 DSZ  O4'   C1'  N9   109.47  3.000
 DSZ  H2'   C2'  C3'  108.19  3.000
 DSZ  H2'   C2'  O2'  111.47  3.000
 DSZ  C3'   C2'  O2'  116.37  3.000
 DSZ  H2'   C2'  C1'  109.95  3.000
 DSZ  O2'   C2'  C1'  109.15  3.000
 DSZ  C3'   C2'  C1'  101.18  3.000
 DSZ  HO2'  O2'  C2'  108.95  3.000
 DSZ  H3'   C3'  C4'  111.57  3.000
 DSZ  H3'   C3'  O3'  111.42  3.000
 DSZ  C4'   C3'  O3'  111.67  3.000
 DSZ  H3'   C3'  C2'  112.29  3.000
 DSZ  O3'   C3'  C2'  107.67  3.000
 DSZ  C4'   C3'  C2'  101.80  3.000
 DSZ  HO3'  O3'  C3'  108.54  3.000
 DSZ  H4'   C4'  C5'  105.44  3.000
 DSZ  H4'   C4'  O4'  109.37  3.000
 DSZ  C5'   C4'  O4'  110.14  3.000
 DSZ  H4'   C4'  C3'  109.71  3.000
 DSZ  O4'   C4'  C3'  106.45  3.000
 DSZ  C5'   C4'  C3'  115.67  3.000
 DSZ  C4'   O4'  C1'  110.72  3.000
 DSZ  H5'A  C5'  H5'  108.80  3.000
 DSZ  H5'A  C5'  O5'  111.15  3.000
 DSZ  H5'   C5'  O5'  109.09  3.000
 DSZ  H5'A  C5'  C4'  109.02  3.000
 DSZ  H5'   C5'  C4'  110.77  3.000
 DSZ  O5'   C5'  C4'  108.03  3.000
 DSZ  SBE   O5'  C5'  119.88  3.000
 DSZ  HNAT  NAT  SBE  115.19  3.000
 DSZ  HNAT  NAT  C    121.26  3.000
 DSZ  SBE   NAT  C    123.46  3.000
 DSZ  OAY   SBE  OAX  121.60  3.000
 DSZ  OAY   SBE  NAT  111.02  3.000
 DSZ  OAX   SBE  NAT  105.02  3.000
 DSZ  OAY   SBE  O5'  104.37  3.000
 DSZ  OAX   SBE  O5'  110.36  3.000
 DSZ  NAT   SBE  O5'  103.04  3.000
 DSZ  HOD1  OD1  CG   110.20  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_29  SBE   NAT  C    CA   180.00   0.0  0
 DSZ  CONST_30  HNAT  NAT  C    O    180.00   0.0  0
 DSZ  CONST_31  HOD1  OD1  CG   CB   180.00   0.0  0
 DSZ  Var_01    O5'   SBE  NAT  C     64.48  30.0  3
 DSZ  Var_02    OD2   CG   CB   CA    29.11  30.0  3
 DSZ  Var_03    NAT   SBE  O5'  C5'   70.69  30.0  1
 DSZ  Var_04    H5'   C5'  O5'  SBE   77.68  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
 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  H8    0.020
 DSZ  plan-1  H2    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
 DSZ  plan-4  HOD1  0.020

