# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 20:16:21 2020
#   Inital geometry file: a 196 line input string
#   Ligand name: N,O-bis{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](Cc3ccc(O[S](=O)(=O)c4cccc5c(cccc45)N(C)C)cc3)C(O)=O
#
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
 DDT  DDT  N,O-bis{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-tyrosine  ligand  77  45  .  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_DDT
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
 DDT  C1    C  CR6    0   0.295   1.3355  -0.2436   7.2236
 DDT  C2    C  CR16   0  -0.343   0.1262  -0.0099   7.8332
 DDT  C3    C  CR16   0  -0.235  -1.0624  -0.0060   7.0851
 DDT  C4    C  CR16   0  -0.355  -1.0636  -0.2540   5.7416
 DDT  C4A   C  CR66   0   0.189   0.1570  -0.4694   5.0580
 DDT  C5    C  CR6    0  -0.277   0.2595  -0.6938   3.6522
 DDT  C6    C  CR16   0  -0.247   1.4748  -0.8153   3.0305
 DDT  C7    C  CR16   0  -0.250   2.6617  -0.7048   3.7715
 DDT  C8    C  CR16   0  -0.292   2.6068  -0.5117   5.1223
 DDT  C8A   C  CR66   0   0.041   1.3705  -0.4240   5.8023
 DDT  C9    C  CH3    0  -0.546   2.5876   0.4318   9.1855
 DDT  C10   C  CH3    0  -0.544   3.1364  -1.6107   8.0584
 DDT  N1    N  NT     0  -0.491   2.5465  -0.2853   7.9295
 DDT  C11   C  CH1    0  -0.225  -1.0558   1.8285   2.0214
 DDT  C12   C  C      0   0.440  -0.9922   2.9473   3.0977
 DDT  C13   C  CH2    0  -0.504  -1.6905   2.3808   0.7365
 DDT  C14   C  CR6    0   0.164  -1.8047   1.3506  -0.3455
 DDT  C15   C  CR16   0  -0.292  -2.9499   0.5692  -0.4677
 DDT  C16   C  CR16   0  -0.282  -3.0491  -0.4148  -1.4383
 DDT  C17   C  CR6    0   0.296  -1.9779  -0.6230  -2.2892
 DDT  C18   C  CR16   0  -0.273  -0.8247   0.1376  -2.1958
 DDT  C19   C  CR16   0  -0.298  -0.7492   1.1213  -1.2220
 DDT  S     S  S      0   1.361  -1.1832  -0.7872   2.6037
 DDT  O1    O  OS     0  -0.635  -0.7165  -1.1302   1.2720
 DDT  O2    O  OS     0  -0.671  -2.1723  -1.6486   3.2381
 DDT  N     N  NC1    0  -0.728  -1.8336   0.7124   2.5479
 DDT  OC1   O  O      0  -0.594  -0.2814   3.9250   2.8179
 DDT  OC2   O  OC    -1  -0.580  -1.6763   2.7665   4.1239
 DDT  O     O  OC2    0  -0.598  -2.0424  -1.6459  -3.2300
 DDT  S'    S  S      0   1.452  -2.7126  -1.3305  -4.6751
 DDT  O1'   O  OS     0  -0.626  -2.7643  -2.6289  -5.3065
 DDT  O2'   O  OS     0  -0.615  -3.9353  -0.5858  -4.4704
 DDT  C1'   C  CR6    0   0.298   2.0827  -0.1487  -6.4941
 DDT  C2'   C  CR16   0  -0.338   2.4878  -1.4318  -6.2115
 DDT  C3'   C  CR16   0  -0.230   1.5893  -2.3612  -5.6656
 DDT  C4'   C  CR16   0  -0.357   0.2940  -2.0283  -5.3808
 DDT  C4X   C  CR66   0   0.191  -0.1831  -0.7329  -5.6880
 DDT  C5'   C  CR6    0  -0.305  -1.5176  -0.2865  -5.4489
 DDT  C6'   C  CR16   0  -0.229  -1.9482   0.9643  -5.8080
 DDT  C7'   C  CR16   0  -0.253  -1.0722   1.8393  -6.4659
 DDT  C8'   C  CR16   0  -0.280   0.2210   1.4632  -6.6958
 DDT  C8X   C  CR66   0   0.040   0.7106   0.2040  -6.2809
 DDT  C9'   C  CH3    0  -0.544   3.3107   1.8718  -6.0492
 DDT  CA'   C  CH3    0  -0.547   4.1174   0.3414  -7.7095
 DDT  HC2   H  HCR6   0   0.268   0.0691   0.1474   8.9020
 DDT  HC3   H  HCR6   0   0.262  -2.0007   0.1717   7.5942
 DDT  HC4   H  HCR6   0   0.243  -2.0100  -0.2891   5.2265
 DDT  HC6   H  HCR6   0   0.286   1.5333  -0.9776   1.9638
 DDT  HC7   H  HCR6   0   0.268   3.6142  -0.7634   3.2629
 DDT  HC8   H  HCR6   0   0.277   3.5227  -0.3964   5.6850
 DDT  HC91  H  HCH3   0   0.249   3.6244   0.4966   9.5167
 DDT  HC92  H  HCH3   0   0.247   2.2116   1.4462   9.0576
 DDT  HC93  H  HCH3   0   0.211   2.0165  -0.0501   9.9902
 DDT  H101  H  HCH3   0   0.252   3.0993  -2.1567   7.1180
 DDT  H102  H  HCH3   0   0.240   4.1832  -1.5176   8.3494
 DDT  H103  H  HCH3   0   0.221   2.6243  -2.2165   8.8177
 DDT  HC11  H  HCH1   0   0.261  -0.0303   1.5183   1.7941
 DDT  H131  H  HCH2   0   0.246  -2.6801   2.7781   0.9770
 DDT  H132  H  HCH2   0   0.254  -1.0806   3.2187   0.3963
 DDT  HC15  H  HCR6   0   0.248  -3.7803   0.7309   0.2076
 DDT  HC16  H  HCR6   0   0.270  -3.9413  -1.0219  -1.5174
 DDT  HC18  H  HCR6   0   0.268   0.0070  -0.0384  -2.8662
 DDT  HC19  H  HCR6   0   0.250   0.1524   1.7179  -1.1476
 DDT  H     H  HNC1   0   0.407  -2.2384   1.0071   3.4416
 DDT  H2'1  H  HCR6   0   0.272   3.5116  -1.7367  -6.3807
 DDT  H3'1  H  HCR6   0   0.268   1.9408  -3.3595  -5.4398
 DDT  H4'1  H  HCR6   0   0.257  -0.3435  -2.7778  -4.9399
 DDT  H6'1  H  HCR6   0   0.294  -2.9615   1.2831  -5.6096
 DDT  H7'1  H  HCR6   0   0.276  -1.4302   2.8049  -6.7939
 DDT  H8'1  H  HCR6   0   0.283   0.8840   2.1318  -7.2270
 DDT  H9'1  H  HCH3   0   0.243   3.8132   2.6827  -6.5762
 DDT  H9'2  H  HCH3   0   0.252   2.4311   2.2860  -5.5608
 DDT  H9'3  H  HCH3   0   0.223   3.9863   1.5016  -5.2674
 DDT  HB1   H  HCH3   0   0.251   4.5891   1.1807  -8.2205
 DDT  HB2   H  HCH3   0   0.212   4.8757  -0.1128  -7.0581
 DDT  HB3   H  HCH3   0   0.249   3.8281  -0.3917  -8.4618
 DDT  N1'   N  NT     0  -0.491   2.9524   0.8272  -7.0007

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
 DDT  C1   C2    aromatic  1.374  0.020  1.374
 DDT  C1   C8A   aromatic  1.433  0.020  1.433
 DDT  C1   N1    single    1.402  0.020  1.402
 DDT  C2   C3    aromatic  1.404  0.020  1.404
 DDT  C2   HC2   single    0.930  0.020  1.080
 DDT  C3   C4    aromatic  1.366  0.020  1.366
 DDT  C3   HC3   single    0.930  0.020  1.080
 DDT  C4   C4A   aromatic  1.415  0.020  1.415
 DDT  C4   HC4   single    0.930  0.020  1.080
 DDT  C4A  C5    aromatic  1.427  0.020  1.427
 DDT  C4A  C8A   aromatic  1.424  0.020  1.424
 DDT  C5   C6    aromatic  1.371  0.020  1.371
 DDT  C5   S     single    1.786  0.020  1.786
 DDT  C6   C7    aromatic  1.404  0.020  1.404
 DDT  C6   HC6   single    0.930  0.020  1.080
 DDT  C7   C8    aromatic  1.366  0.020  1.366
 DDT  C7   HC7   single    0.930  0.020  1.080
 DDT  C8   C8A   aromatic  1.414  0.020  1.414
 DDT  C8   HC8   single    0.930  0.020  1.080
 DDT  C9   N1    single    1.447  0.020  1.447
 DDT  C9   HC91  single    0.970  0.020  1.090
 DDT  C9   HC92  single    0.970  0.020  1.090
 DDT  C9   HC93  single    0.970  0.020  1.090
 DDT  C10  N1    single    1.456  0.020  1.456
 DDT  C10  H101  single    0.970  0.020  1.090
 DDT  C10  H102  single    0.970  0.020  1.090
 DDT  C10  H103  single    0.970  0.020  1.090
 DDT  C11  C12   single    1.554  0.020  1.554
 DDT  C11  C13   single    1.536  0.020  1.536
 DDT  C11  N     single    1.459  0.020  1.459
 DDT  C11  HC11  single    0.970  0.020  1.090
 DDT  C12  OC1   deloc     1.241  0.020  1.241
 DDT  C12  OC2   deloc     1.246  0.020  1.246
 DDT  C13  C14   single    1.498  0.020  1.498
 DDT  C13  H131  single    0.970  0.020  1.090
 DDT  C13  H132  single    0.970  0.020  1.090
 DDT  C14  C15   aromatic  1.392  0.020  1.392
 DDT  C14  C19   aromatic  1.391  0.020  1.391
 DDT  C15  C16   aromatic  1.386  0.020  1.386
 DDT  C15  HC15  single    0.930  0.020  1.080
 DDT  C16  C17   aromatic  1.384  0.020  1.384
 DDT  C16  HC16  single    0.930  0.020  1.080
 DDT  C17  C18   aromatic  1.385  0.020  1.385
 DDT  C17  O     single    1.391  0.020  1.391
 DDT  C18  C19   aromatic  1.386  0.020  1.386
 DDT  C18  HC18  single    0.930  0.020  1.080
 DDT  C19  HC19  single    0.930  0.020  1.080
 DDT  S    O1    double    1.452  0.020  1.452
 DDT  S    O2    double    1.457  0.020  1.457
 DDT  S    N     single    1.636  0.020  1.636
 DDT  N    H     single    0.860  0.020  1.020
 DDT  O    S'    single    1.624  0.020  1.624
 DDT  S'   O1'   deloc     1.445  0.020  1.445
 DDT  S'   O2'   deloc     1.446  0.020  1.446
 DDT  S'   C5'   single    1.765  0.020  1.765
 DDT  C1'  C2'   aromatic  1.375  0.020  1.375
 DDT  C1'  C8X   aromatic  1.433  0.020  1.433
 DDT  C1'  N1'   single    1.402  0.020  1.402
 DDT  C2'  C3'   aromatic  1.403  0.020  1.403
 DDT  C2'  H2'1  single    0.930  0.020  1.080
 DDT  C3'  C4'   aromatic  1.367  0.020  1.367
 DDT  C3'  H3'1  single    0.930  0.020  1.080
 DDT  C4'  C4X   aromatic  1.414  0.020  1.414
 DDT  C4'  H4'1  single    0.930  0.020  1.080
 DDT  C4X  C5'   aromatic  1.427  0.020  1.427
 DDT  C4X  C8X   aromatic  1.424  0.020  1.424
 DDT  C5'  C6'   aromatic  1.371  0.020  1.371
 DDT  C6'  C7'   aromatic  1.402  0.020  1.402
 DDT  C6'  H6'1  single    0.930  0.020  1.080
 DDT  C7'  C8'   aromatic  1.366  0.020  1.366
 DDT  C7'  H7'1  single    0.930  0.020  1.080
 DDT  C8'  C8X   aromatic  1.413  0.020  1.413
 DDT  C8'  H8'1  single    0.930  0.020  1.080
 DDT  C9'  N1'   single    1.458  0.020  1.458
 DDT  C9'  H9'1  single    0.970  0.020  1.090
 DDT  C9'  H9'2  single    0.970  0.020  1.090
 DDT  C9'  H9'3  single    0.970  0.020  1.090
 DDT  CA'  N1'   single    1.448  0.020  1.448
 DDT  CA'  HB1   single    0.970  0.020  1.090
 DDT  CA'  HB2   single    0.970  0.020  1.090
 DDT  CA'  HB3   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
 DDT  N1    C1   C8A   118.32  3.000
 DDT  N1    C1   C2    122.80  3.000
 DDT  C8A   C1   C2    118.87  3.000
 DDT  HC2   C2   C3    118.77  3.000
 DDT  HC2   C2   C1    120.62  3.000
 DDT  C3    C2   C1    120.59  3.000
 DDT  HC3   C3   C4    119.45  3.000
 DDT  HC3   C3   C2    118.93  3.000
 DDT  C4    C3   C2    121.61  3.000
 DDT  HC4   C4   C4A   121.42  3.000
 DDT  HC4   C4   C3    118.46  3.000
 DDT  C4A   C4   C3    120.12  3.000
 DDT  C8A   C4A  C5    117.30  3.000
 DDT  C8A   C4A  C4    118.52  3.000
 DDT  C5    C4A  C4    124.16  3.000
 DDT  S     C5   C6    116.45  3.000
 DDT  S     C5   C4A   121.90  3.000
 DDT  C6    C5   C4A   121.63  3.000
 DDT  HC6   C6   C7    119.16  3.000
 DDT  HC6   C6   C5    120.60  3.000
 DDT  C7    C6   C5    120.23  3.000
 DDT  HC7   C7   C8    120.55  3.000
 DDT  HC7   C7   C6    119.49  3.000
 DDT  C8    C7   C6    119.96  3.000
 DDT  HC8   C8   C8A   118.94  3.000
 DDT  HC8   C8   C7    119.73  3.000
 DDT  C8A   C8   C7    121.32  3.000
 DDT  C8    C8A  C4A   119.45  3.000
 DDT  C8    C8A  C1    120.41  3.000
 DDT  C4A   C8A  C1    120.10  3.000
 DDT  HC93  C9   HC92  108.37  3.000
 DDT  HC93  C9   HC91  107.34  3.000
 DDT  HC92  C9   HC91  107.97  3.000
 DDT  HC93  C9   N1    113.82  3.000
 DDT  HC92  C9   N1    110.48  3.000
 DDT  HC91  C9   N1    108.67  3.000
 DDT  H103  C10  H102  108.07  3.000
 DDT  H103  C10  H101  107.75  3.000
 DDT  H102  C10  H101  107.83  3.000
 DDT  H103  C10  N1    111.98  3.000
 DDT  H102  C10  N1    109.56  3.000
 DDT  H101  C10  N1    111.49  3.000
 DDT  C10   N1   C9    111.27  3.000
 DDT  C10   N1   C1    114.92  3.000
 DDT  C9    N1   C1    116.53  3.000
 DDT  HC11  C11  N     110.95  3.000
 DDT  HC11  C11  C13   108.37  3.000
 DDT  N     C11  C13   110.90  3.000
 DDT  HC11  C11  C12   108.02  3.000
 DDT  N     C11  C12   108.83  3.000
 DDT  C13   C11  C12   109.72  3.000
 DDT  OC2   C12  OC1   127.91  3.000
 DDT  OC2   C12  C11   116.32  3.000
 DDT  OC1   C12  C11   115.76  3.000
 DDT  H132  C13  H131  107.20  3.000
 DDT  H132  C13  C14   110.21  3.000
 DDT  H131  C13  C14   109.86  3.000
 DDT  H132  C13  C11   107.82  3.000
 DDT  H131  C13  C11   108.71  3.000
 DDT  C14   C13  C11   112.86  3.000
 DDT  C19   C14  C15   118.46  3.000
 DDT  C19   C14  C13   120.70  3.000
 DDT  C15   C14  C13   120.81  3.000
 DDT  HC15  C15  C16   119.22  3.000
 DDT  HC15  C15  C14   119.51  3.000
 DDT  C16   C15  C14   121.27  3.000
 DDT  HC16  C16  C17   120.59  3.000
 DDT  HC16  C16  C15   120.57  3.000
 DDT  C17   C16  C15   118.82  3.000
 DDT  O     C17  C18   119.21  3.000
 DDT  O     C17  C16   119.38  3.000
 DDT  C18   C17  C16   121.37  3.000
 DDT  HC18  C18  C19   120.57  3.000
 DDT  HC18  C18  C17   120.58  3.000
 DDT  C19   C18  C17   118.85  3.000
 DDT  HC19  C19  C18   118.96  3.000
 DDT  HC19  C19  C14   119.82  3.000
 DDT  C18   C19  C14   121.22  3.000
 DDT  N     S    O2    106.68  3.000
 DDT  N     S    O1    108.24  3.000
 DDT  O2    S    O1    118.54  3.000
 DDT  N     S    C5    107.06  3.000
 DDT  O2    S    C5    108.89  3.000
 DDT  O1    S    C5    106.93  3.000
 DDT  H     N    S     113.02  3.000
 DDT  H     N    C11   107.79  3.000
 DDT  S     N    C11   120.12  3.000
 DDT  S'    O    C17   118.56  3.000
 DDT  C5'   S'   O2'   109.26  3.000
 DDT  C5'   S'   O1'   111.35  3.000
 DDT  O2'   S'   O1'   119.63  3.000
 DDT  C5'   S'   O     103.04  3.000
 DDT  O2'   S'   O     108.85  3.000
 DDT  O1'   S'   O     103.24  3.000
 DDT  N1'   C1'  C8X   118.46  3.000
 DDT  N1'   C1'  C2'   122.76  3.000
 DDT  C8X   C1'  C2'   118.78  3.000
 DDT  H2'1  C2'  C3'   118.70  3.000
 DDT  H2'1  C2'  C1'   120.66  3.000
 DDT  C3'   C2'  C1'   120.62  3.000
 DDT  H3'1  C3'  C4'   119.26  3.000
 DDT  H3'1  C3'  C2'   118.96  3.000
 DDT  C4'   C3'  C2'   121.75  3.000
 DDT  H4'1  C4'  C4X   121.74  3.000
 DDT  H4'1  C4'  C3'   118.42  3.000
 DDT  C4X   C4'  C3'   119.83  3.000
 DDT  C8X   C4X  C5'   116.79  3.000
 DDT  C8X   C4X  C4'   118.77  3.000
 DDT  C5'   C4X  C4'   124.44  3.000
 DDT  C6'   C5'  C4X   122.36  3.000
 DDT  C6'   C5'  S'    116.22  3.000
 DDT  C4X   C5'  S'    121.42  3.000
 DDT  H6'1  C6'  C7'   119.21  3.000
 DDT  H6'1  C6'  C5'   121.04  3.000
 DDT  C7'   C6'  C5'   119.74  3.000
 DDT  H7'1  C7'  C8'   120.55  3.000
 DDT  H7'1  C7'  C6'   119.54  3.000
 DDT  C8'   C7'  C6'   119.91  3.000
 DDT  H8'1  C8'  C8X   118.87  3.000
 DDT  H8'1  C8'  C7'   119.53  3.000
 DDT  C8X   C8'  C7'   121.58  3.000
 DDT  C8'   C8X  C4X   119.41  3.000
 DDT  C8'   C8X  C1'   120.50  3.000
 DDT  C4X   C8X  C1'   120.06  3.000
 DDT  H9'3  C9'  H9'2  107.84  3.000
 DDT  H9'3  C9'  H9'1  108.15  3.000
 DDT  H9'2  C9'  H9'1  107.86  3.000
 DDT  H9'3  C9'  N1'   112.00  3.000
 DDT  H9'2  C9'  N1'   111.54  3.000
 DDT  H9'1  C9'  N1'   109.32  3.000
 DDT  HB3   CA'  HB2   108.34  3.000
 DDT  HB3   CA'  HB1   108.01  3.000
 DDT  HB2   CA'  HB1   107.33  3.000
 DDT  HB3   CA'  N1'   110.50  3.000
 DDT  HB2   CA'  N1'   113.83  3.000
 DDT  HB1   CA'  N1'   108.63  3.000
 DDT  CA'   N1'  C9'   111.24  3.000
 DDT  CA'   N1'  C1'   116.27  3.000
 DDT  C9'   N1'  C1'   114.54  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
 DDT  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 DDT  CONST_02  C4    C4A  C8A  C1      0.00   0.0  0
 DDT  CONST_03  C5    C4A  C8A  C1    180.00   0.0  0
 DDT  CONST_04  C7    C8   C8A  C1    180.00   0.0  0
 DDT  CONST_05  C4A   C8A  C1   C2      0.00   0.0  0
 DDT  CONST_06  C8    C8A  C1   C2    180.00   0.0  0
 DDT  CONST_07  C4A   C4   C3   C2      0.00   0.0  0
 DDT  CONST_08  C8A   C1   C2   C3      0.00   0.0  0
 DDT  CONST_09  C5    C4A  C4   C3    180.00   0.0  0
 DDT  CONST_10  C8A   C4A  C4   C3      0.00   0.0  0
 DDT  CONST_11  C6    C5   C4A  C4    180.00   0.0  0
 DDT  CONST_12  C8    C8A  C4A  C4    180.00   0.0  0
 DDT  CONST_13  C7    C6   C5   C4A     0.00   0.0  0
 DDT  CONST_14  C7    C8   C8A  C4A     0.00   0.0  0
 DDT  CONST_15  C8    C8A  C4A  C5      0.00   0.0  0
 DDT  CONST_16  C8    C7   C6   C5      0.00   0.0  0
 DDT  CONST_17  C8A   C4A  C5   C6      0.00   0.0  0
 DDT  CONST_18  C8A   C8   C7   C6      0.00   0.0  0
 DDT  CONST_19  C17   C16  C15  C14     0.00   0.0  0
 DDT  CONST_20  C17   C18  C19  C14     0.00   0.0  0
 DDT  CONST_21  C18   C19  C14  C15     0.00   0.0  0
 DDT  CONST_22  C18   C17  C16  C15     0.00   0.0  0
 DDT  CONST_23  C19   C14  C15  C16     0.00   0.0  0
 DDT  CONST_24  C19   C18  C17  C16     0.00   0.0  0
 DDT  CONST_25  C4'   C3'  C2'  C1'     0.00   0.0  0
 DDT  CONST_26  C4'   C4X  C8X  C1'     0.00   0.0  0
 DDT  CONST_27  C5'   C4X  C8X  C1'   180.00   0.0  0
 DDT  CONST_28  C7'   C8'  C8X  C1'   180.00   0.0  0
 DDT  CONST_29  C4X   C8X  C1'  C2'     0.00   0.0  0
 DDT  CONST_30  C8'   C8X  C1'  C2'   180.00   0.0  0
 DDT  CONST_31  C4X   C4'  C3'  C2'     0.00   0.0  0
 DDT  CONST_32  C8X   C1'  C2'  C3'     0.00   0.0  0
 DDT  CONST_33  C5'   C4X  C4'  C3'   180.00   0.0  0
 DDT  CONST_34  C8X   C4X  C4'  C3'     0.00   0.0  0
 DDT  CONST_35  C6'   C5'  C4X  C4'   180.00   0.0  0
 DDT  CONST_36  C8'   C8X  C4X  C4'   180.00   0.0  0
 DDT  CONST_37  C7'   C6'  C5'  C4X     0.00   0.0  0
 DDT  CONST_38  C7'   C8'  C8X  C4X     0.00   0.0  0
 DDT  CONST_39  C8'   C8X  C4X  C5'     0.00   0.0  0
 DDT  CONST_40  C8'   C7'  C6'  C5'     0.00   0.0  0
 DDT  CONST_41  C8X   C4X  C5'  C6'     0.00   0.0  0
 DDT  CONST_42  C8X   C8'  C7'  C6'     0.00   0.0  0
 DDT  CONST_43  N1    C1   C2   C3    180.00   0.0  0
 DDT  CONST_44  S     C5   C4A  C4      0.00   0.0  0
 DDT  CONST_45  N1    C1   C8A  C4A   180.00   0.0  0
 DDT  CONST_46  S     C5   C6   C7    180.00   0.0  0
 DDT  CONST_47  N1    C1   C8A  C8      0.00   0.0  0
 DDT  CONST_48  S     C5   C4A  C8A   180.00   0.0  0
 DDT  CONST_49  C16   C15  C14  C13   180.00   0.0  0
 DDT  CONST_50  C18   C19  C14  C13   180.00   0.0  0
 DDT  CONST_51  O     C17  C16  C15   180.00   0.0  0
 DDT  CONST_52  O     C17  C18  C19   180.00   0.0  0
 DDT  CONST_53  C4'   C4X  C5'  S'      0.00   0.0  0
 DDT  CONST_54  C8X   C4X  C5'  S'    180.00   0.0  0
 DDT  CONST_55  C7'   C6'  C5'  S'    180.00   0.0  0
 DDT  CONST_56  N1'   C1'  C2'  C3'   180.00   0.0  0
 DDT  CONST_57  N1'   C1'  C8X  C4X   180.00   0.0  0
 DDT  CONST_58  N1'   C1'  C8X  C8'     0.00   0.0  0
 DDT  CONST_59  HC3   C3   C2   C1    180.00   0.0  0
 DDT  CONST_60  HC8   C8   C8A  C1      0.00   0.0  0
 DDT  CONST_61  HC4   C4   C3   C2    180.00   0.0  0
 DDT  CONST_62  HC2   C2   C3   C4    180.00   0.0  0
 DDT  CONST_63  HC6   C6   C5   C4A   180.00   0.0  0
 DDT  CONST_64  HC7   C7   C6   C5    180.00   0.0  0
 DDT  CONST_65  HC16  C16  C15  C14   180.00   0.0  0
 DDT  CONST_66  HC18  C18  C19  C14   180.00   0.0  0
 DDT  CONST_67  HC19  C19  C14  C15   180.00   0.0  0
 DDT  CONST_68  HC15  C15  C16  C17   180.00   0.0  0
 DDT  CONST_69  H3'1  C3'  C2'  C1'   180.00   0.0  0
 DDT  CONST_70  H8'1  C8'  C8X  C1'     0.00   0.0  0
 DDT  CONST_71  H4'1  C4'  C3'  C2'   180.00   0.0  0
 DDT  CONST_72  H2'1  C2'  C3'  C4'   180.00   0.0  0
 DDT  CONST_73  H6'1  C6'  C5'  C4X   180.00   0.0  0
 DDT  CONST_74  H7'1  C7'  C6'  C5'   180.00   0.0  0
 DDT  Var_01    O1    S    C5   C4A  -175.42  30.0  2
 DDT  Var_02    C15   C14  C13  C11    90.91  30.0  2
 DDT  Var_03    C5'   S'   O    C17    71.07  30.0  3
 DDT  Var_04    C4X   C5'  S'   O      60.04  30.0  2
 DDT  Var_05    C11   N    S    C5     60.59  30.0  3
 DDT  Var_06    HC91  C9   N1   C1   -168.07  30.0  3
 DDT  Var_07    H101  C10  N1   C1     44.29  30.0  3
 DDT  Var_08    H9'1  C9'  N1'  C1'  -168.53  30.0  3
 DDT  Var_09    HB1   CA'  N1'  C1'   168.44  30.0  3

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
 DDT  chir_01  C11  C12  C13  N  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
 DDT  plan-1  C13   0.020
 DDT  plan-1  C14   0.020
 DDT  plan-1  C15   0.020
 DDT  plan-1  C16   0.020
 DDT  plan-1  C17   0.020
 DDT  plan-1  C18   0.020
 DDT  plan-1  C19   0.020
 DDT  plan-1  O     0.020
 DDT  plan-1  HC15  0.020
 DDT  plan-1  HC16  0.020
 DDT  plan-1  HC18  0.020
 DDT  plan-1  HC19  0.020
 DDT  plan-2  C1    0.020
 DDT  plan-2  C2    0.020
 DDT  plan-2  C3    0.020
 DDT  plan-2  C4    0.020
 DDT  plan-2  C4A   0.020
 DDT  plan-2  C5    0.020
 DDT  plan-2  C6    0.020
 DDT  plan-2  C7    0.020
 DDT  plan-2  C8    0.020
 DDT  plan-2  C8A   0.020
 DDT  plan-2  N1    0.020
 DDT  plan-2  S     0.020
 DDT  plan-2  HC2   0.020
 DDT  plan-2  HC3   0.020
 DDT  plan-2  HC4   0.020
 DDT  plan-2  HC6   0.020
 DDT  plan-2  HC7   0.020
 DDT  plan-2  HC8   0.020
 DDT  plan-3  S'    0.020
 DDT  plan-3  C1'   0.020
 DDT  plan-3  C2'   0.020
 DDT  plan-3  C3'   0.020
 DDT  plan-3  C4'   0.020
 DDT  plan-3  C4X   0.020
 DDT  plan-3  C5'   0.020
 DDT  plan-3  C6'   0.020
 DDT  plan-3  C7'   0.020
 DDT  plan-3  C8'   0.020
 DDT  plan-3  C8X   0.020
 DDT  plan-3  H2'1  0.020
 DDT  plan-3  H3'1  0.020
 DDT  plan-3  H4'1  0.020
 DDT  plan-3  H6'1  0.020
 DDT  plan-3  H7'1  0.020
 DDT  plan-3  H8'1  0.020
 DDT  plan-3  N1'   0.020
 DDT  plan-4  C1    0.020
 DDT  plan-4  C9    0.020
 DDT  plan-4  C10   0.020
 DDT  plan-4  N1    0.020
 DDT  plan-5  C1'   0.020
 DDT  plan-5  C9'   0.020
 DDT  plan-5  CA'   0.020
 DDT  plan-5  N1'   0.020
 DDT  plan-6  C11   0.020
 DDT  plan-6  C12   0.020
 DDT  plan-6  OC1   0.020
 DDT  plan-6  OC2   0.020

