# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 09:51:00 2021
#   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  78  45  .  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_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   0.308  13.9871  41.9380  29.0053
 DDT  C2    C  CR16  0  -0.329  15.2909  41.5092  28.9182
 DDT  C3    C  CR16  0  -0.228  15.9838  41.0904  30.0624
 DDT  C4    C  CR16  0  -0.332  15.3968  41.0779  31.2967
 DDT  C4A   C  CR66  0   0.200  14.0772  41.5581  31.4521
 DDT  C5    C  CR6   0  -0.278  13.3932  41.6383  32.7037
 DDT  C6    C  CR16  0  -0.243  12.1380  42.1782  32.8122
 DDT  C7    C  CR16  0  -0.252  11.4966  42.6952  31.6773
 DDT  C8    C  CR16  0  -0.291  12.1089  42.6251  30.4584
 DDT  C8A   C  CR66  0   0.046  13.3790  42.0251  30.3008
 DDT  C9    C  CH3   0  -0.549  12.0977  41.5303  27.5265
 DDT  C10   C  CH3   0  -0.549  14.0014  42.7299  26.7153
 DDT  N1    N  NT    0  -0.493  13.2507  42.3441  27.8878
 DDT  C11   C  CH1   0  -0.200  13.1174  38.6484  34.1269
 DDT  C12   C  C     0   0.555  12.8311  38.3439  35.5895
 DDT  C13   C  CH2   0  -0.546  13.2893  37.3361  33.3409
 DDT  C14   C  CR6   0   0.157  13.4793  37.6183  31.8797
 DDT  C15   C  CR16  0  -0.299  12.3876  37.9556  31.0835
 DDT  C16   C  CR16  0  -0.274  12.5536  38.2969  29.7514
 DDT  C17   C  CR6   0   0.331  13.8310  38.3022  29.2176
 DDT  C18   C  CR16  0  -0.249  14.9311  37.9547  29.9796
 DDT  C19   C  CR16  0  -0.297  14.7464  37.6154  31.3103
 DDT  S     S  S     0   1.361  14.1429  41.0923  34.2182
 DDT  O1    O  OS    0  -0.642  13.1973  41.3584  35.2957
 DDT  O2    O  OS    0  -0.653  15.4931  41.6186  34.3439
 DDT  N     N  NC1   0  -0.716  14.2981  39.4664  33.9701
 DDT  OC1   O  O     0  -0.428  13.6684  38.3535  36.4532
 DDT  OC2   O  OH1   0  -0.585  11.5637  38.0157  35.7752
 DDT  O     O  OC2   0  -0.597  14.0203  38.7246  27.9102
 DDT  S'    S  S     0   1.450  13.9051  37.6549  26.7010
 DDT  O1'   O  OS    0  -0.625  14.0088  38.4775  25.5172
 DDT  O2'   O  OS    0  -0.616  12.7266  36.8407  26.9036
 DDT  C1'   C  CR6   0   0.297  19.0718  36.8981  27.3082
 DDT  C2'   C  CR16  0  -0.339  19.2830  38.2283  27.0303
 DDT  C3'   C  CR16  0  -0.229  18.2086  39.0700  26.7046
 DDT  C4'   C  CR16  0  -0.349  16.9207  38.6119  26.6737
 DDT  C4X   C  CR66  0   0.187  16.6526  37.2459  26.9250
 DDT  C5'   C  CR6   0  -0.304  15.3489  36.6639  26.9233
 DDT  C6'   C  CR16  0  -0.230  15.1423  35.3229  27.1152
 DDT  C7'   C  CR16  0  -0.254  16.2407  34.4687  27.2876
 DDT  C8'   C  CR16  0  -0.281  17.5044  34.9861  27.3333
 DDT  C8X   C  CR66  0   0.040  17.7428  36.3735  27.2039
 DDT  C9'   C  CH3   0  -0.548  21.4412  36.4019  27.2539
 DDT  CA'   C  CH3   0  -0.544  20.0909  35.6076  29.0669
 DDT  HC2   H  HCR6  0   0.254  15.7887  41.4474  27.9601
 DDT  HC3   H  HCR6  0   0.257  16.9992  40.7316  29.9531
 DDT  HC4   H  HCR6  0   0.241  15.9580  40.7006  32.1355
 DDT  HC6   H  HCR6  0   0.288  11.6379  42.2331  33.7686
 DDT  HC7   H  HCR6  0   0.269  10.5278  43.1639  31.7805
 DDT  HC8   H  HCR6  0   0.281  11.6236  43.0640  29.5980
 DDT  HC91  H  HCH3  0   0.223  12.3840  40.6854  26.8910
 DDT  HC92  H  HCH3  0   0.239  11.3747  42.1360  26.9783
 DDT  HC93  H  HCH3  0   0.250  11.6021  41.1276  28.4062
 DDT  H101  H  HCH3  0   0.209  14.4526  41.8810  26.1837
 DDT  H102  H  HCH3  0   0.248  14.7916  43.4334  26.9750
 DDT  H103  H  HCH3  0   0.250  13.3274  43.2277  26.0172
 DDT  HC11  H  HCH1  0   0.307  12.2629  39.1804  33.6997
 DDT  H131  H  HCH2  0   0.286  12.4056  36.7148  33.4969
 DDT  H132  H  HCH2  0   0.277  14.1431  36.7849  33.7412
 DDT  HC15  H  HCR6  0   0.256  11.3899  37.9570  31.5067
 DDT  HC16  H  HCR6  0   0.270  11.7009  38.5702  29.1443
 DDT  HC18  H  HCR6  0   0.270  15.9253  37.9825  29.5544
 DDT  HC19  H  HCR6  0   0.253  15.6089  37.3620  31.9136
 DDT  H     H  HNC1  0   0.414  15.1453  39.0959  34.3899
 DDT  HXT   H  HOH1  0   0.488  11.4077  37.7677  36.6994
 DDT  H2'1  H  HCR6  0   0.272  20.2777  38.6490  27.0828
 DDT  H3'1  H  HCR6  0   0.268  18.4055  40.1138  26.4977
 DDT  H4'1  H  HCR6  0   0.253  16.1320  39.3072  26.4347
 DDT  H6'1  H  HCR6  0   0.293  14.1440  34.9095  27.1204
 DDT  H7'1  H  HCR6  0   0.276  16.0787  33.4044  27.3840
 DDT  H8'1  H  HCR6  0   0.284  18.3476  34.3197  27.4504
 DDT  H9'1  H  HCH3  0   0.252  22.1044  35.5485  27.3950
 DDT  H9'2  H  HCH3  0   0.213  21.8589  37.2409  27.8256
 DDT  H9'3  H  HCH3  0   0.249  21.4517  36.6656  26.1971
 DDT  HB1   H  HCH3  0   0.252  19.0938  35.3101  29.3835
 DDT  HB2   H  HCH3  0   0.223  20.4319  36.4088  29.7356
 DDT  HB3   H  HCH3  0   0.243  20.7544  34.7524  29.1974
 DDT  N1'   N  NT    0  -0.491  20.1064  36.0256  27.6703

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  1.375  0.020  1.375
 DDT  C1   C8A   aromatic  1.434  0.020  1.434
 DDT  C1   N1    single    1.399  0.020  1.399
 DDT  C2   C3    aromatic  1.402  0.020  1.402
 DDT  C2   HC2   single    0.930  0.020  1.080
 DDT  C3   C4    aromatic  1.367  0.020  1.367
 DDT  C3   HC3   single    0.930  0.020  1.080
 DDT  C4   C4A   aromatic  1.413  0.020  1.413
 DDT  C4   HC4   single    0.930  0.020  1.080
 DDT  C4A  C5    aromatic  1.429  0.020  1.429
 DDT  C4A  C8A   aromatic  1.425  0.020  1.425
 DDT  C5   C6    aromatic  1.371  0.020  1.371
 DDT  C5   S     single    1.776  0.020  1.776
 DDT  C6   C7    aromatic  1.402  0.020  1.402
 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    1.457  0.020  1.457
 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    1.445  0.020  1.445
 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    1.521  0.020  1.521
 DDT  C11  C13   single    1.539  0.020  1.539
 DDT  C11  N     single    1.445  0.020  1.445
 DDT  C11  HC11  single    0.970  0.020  1.090
 DDT  C12  OC1   double    1.203  0.020  1.203
 DDT  C12  OC2   single    1.322  0.020  1.322
 DDT  C13  C14   single    1.500  0.020  1.500
 DDT  C13  H131  single    0.970  0.020  1.090
 DDT  C13  H132  single    0.970  0.020  1.090
 DDT  C14  C15   aromatic  1.393  0.020  1.393
 DDT  C14  C19   aromatic  1.389  0.020  1.389
 DDT  C15  C16   aromatic  1.385  0.020  1.385
 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  1.383  0.020  1.383
 DDT  C17  O     single    1.387  0.020  1.387
 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    1.458  0.020  1.458
 DDT  S    O2    double    1.455  0.020  1.455
 DDT  S    N     single    1.652  0.020  1.652
 DDT  N    H     single    0.860  0.020  1.020
 DDT  OC2  HXT   single    0.850  0.020  0.980
 DDT  O    S'    single    1.619  0.020  1.619
 DDT  S'   O1'   double    1.445  0.020  1.445
 DDT  S'   O2'   double    1.447  0.020  1.447
 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    1.401  0.020  1.401
 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  1.415  0.020  1.415
 DDT  C4'  H4'1  single    0.930  0.020  1.080
 DDT  C4X  C5'   aromatic  1.428  0.020  1.428
 DDT  C4X  C8X   aromatic  1.424  0.020  1.424
 DDT  C5'  C6'   aromatic  1.370  0.020  1.370
 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  1.414  0.020  1.414
 DDT  C8'  H8'1  single    0.930  0.020  1.080
 DDT  C9'  N1'   single    1.448  0.020  1.448
 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    1.458  0.020  1.458
 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   118.75  3.000
 DDT  N1    C1   C2    122.62  3.000
 DDT  C8A   C1   C2    118.57  3.000
 DDT  HC2   C2   C3    118.59  3.000
 DDT  HC2   C2   C1    120.69  3.000
 DDT  C3    C2   C1    120.67  3.000
 DDT  HC3   C3   C4    119.40  3.000
 DDT  HC3   C3   C2    118.71  3.000
 DDT  C4    C3   C2    121.85  3.000
 DDT  HC4   C4   C4A   121.33  3.000
 DDT  HC4   C4   C3    118.85  3.000
 DDT  C4A   C4   C3    119.82  3.000
 DDT  C8A   C4A  C5    117.05  3.000
 DDT  C8A   C4A  C4    118.69  3.000
 DDT  C5    C4A  C4    124.24  3.000
 DDT  S     C5   C6    116.11  3.000
 DDT  S     C5   C4A   121.86  3.000
 DDT  C6    C5   C4A   122.00  3.000
 DDT  HC6   C6   C7    119.07  3.000
 DDT  HC6   C6   C5    120.92  3.000
 DDT  C7    C6   C5    120.00  3.000
 DDT  HC7   C7   C8    120.60  3.000
 DDT  HC7   C7   C6    119.50  3.000
 DDT  C8    C7   C6    119.89  3.000
 DDT  HC8   C8   C8A   119.14  3.000
 DDT  HC8   C8   C7    119.23  3.000
 DDT  C8A   C8   C7    121.61  3.000
 DDT  C8    C8A  C4A   119.29  3.000
 DDT  C8    C8A  C1    120.51  3.000
 DDT  C4A   C8A  C1    120.15  3.000
 DDT  HC93  C9   HC92  108.08  3.000
 DDT  HC93  C9   HC91  107.63  3.000
 DDT  HC92  C9   HC91  108.06  3.000
 DDT  HC93  C9   N1    111.53  3.000
 DDT  HC92  C9   N1    109.82  3.000
 DDT  HC91  C9   N1    111.58  3.000
 DDT  H103  C10  H102  107.83  3.000
 DDT  H103  C10  H101  107.27  3.000
 DDT  H102  C10  H101  108.45  3.000
 DDT  H103  C10  N1    108.68  3.000
 DDT  H102  C10  N1    110.84  3.000
 DDT  H101  C10  N1    113.57  3.000
 DDT  C10   N1   C9    111.05  3.000
 DDT  C10   N1   C1    116.90  3.000
 DDT  C9    N1   C1    116.92  3.000
 DDT  HC11  C11  N     108.71  3.000
 DDT  HC11  C11  C13   107.61  3.000
 DDT  N     C11  C13   109.63  3.000
 DDT  HC11  C11  C12   109.02  3.000
 DDT  N     C11  C12   111.81  3.000
 DDT  C13   C11  C12   109.95  3.000
 DDT  OC2   C12  OC1   124.63  3.000
 DDT  OC2   C12  C11   111.42  3.000
 DDT  OC1   C12  C11   123.90  3.000
 DDT  H132  C13  H131  107.05  3.000
 DDT  H132  C13  C14   110.67  3.000
 DDT  H131  C13  C14   110.41  3.000
 DDT  H132  C13  C11   109.29  3.000
 DDT  H131  C13  C11   108.78  3.000
 DDT  C14   C13  C11   110.55  3.000
 DDT  C19   C14  C15   118.76  3.000
 DDT  C19   C14  C13   120.95  3.000
 DDT  C15   C14  C13   120.21  3.000
 DDT  HC15  C15  C16   119.05  3.000
 DDT  HC15  C15  C14   119.91  3.000
 DDT  C16   C15  C14   121.04  3.000
 DDT  HC16  C16  C17   120.66  3.000
 DDT  HC16  C16  C15   120.50  3.000
 DDT  C17   C16  C15   118.84  3.000
 DDT  O     C17  C18   119.17  3.000
 DDT  O     C17  C16   119.38  3.000
 DDT  C18   C17  C16   121.37  3.000
 DDT  HC18  C18  C19   120.42  3.000
 DDT  HC18  C18  C17   120.54  3.000
 DDT  C19   C18  C17   119.00  3.000
 DDT  HC19  C19  C18   119.10  3.000
 DDT  HC19  C19  C14   119.92  3.000
 DDT  C18   C19  C14   120.97  3.000
 DDT  N     S    O2    106.38  3.000
 DDT  N     S    O1    110.58  3.000
 DDT  O2    S    O1    118.17  3.000
 DDT  N     S    C5    102.36  3.000
 DDT  O2    S    C5    110.75  3.000
 DDT  O1    S    C5    107.47  3.000
 DDT  H     N    S     112.04  3.000
 DDT  H     N    C11   115.49  3.000
 DDT  S     N    C11   117.65  3.000
 DDT  HXT   OC2  C12   110.59  3.000
 DDT  S'    O    C17   119.56  3.000
 DDT  C5'   S'   O2'   109.43  3.000
 DDT  C5'   S'   O1'   111.35  3.000
 DDT  O2'   S'   O1'   119.57  3.000
 DDT  C5'   S'   O     102.63  3.000
 DDT  O2'   S'   O     108.98  3.000
 DDT  O1'   S'   O     103.34  3.000
 DDT  N1'   C1'  C8X   118.42  3.000
 DDT  N1'   C1'  C2'   122.76  3.000
 DDT  C8X   C1'  C2'   118.81  3.000
 DDT  H2'1  C2'  C3'   118.83  3.000
 DDT  H2'1  C2'  C1'   120.52  3.000
 DDT  C3'   C2'  C1'   120.63  3.000
 DDT  H3'1  C3'  C4'   119.35  3.000
 DDT  H3'1  C3'  C2'   118.92  3.000
 DDT  C4'   C3'  C2'   121.71  3.000
 DDT  H4'1  C4'  C4X   121.56  3.000
 DDT  H4'1  C4'  C3'   118.56  3.000
 DDT  C4X   C4'  C3'   119.87  3.000
 DDT  C8X   C4X  C5'   116.72  3.000
 DDT  C8X   C4X  C4'   118.77  3.000
 DDT  C5'   C4X  C4'   124.51  3.000
 DDT  C6'   C5'  C4X   122.44  3.000
 DDT  C6'   C5'  S'    116.34  3.000
 DDT  C4X   C5'  S'    121.21  3.000
 DDT  H6'1  C6'  C7'   119.35  3.000
 DDT  H6'1  C6'  C5'   120.96  3.000
 DDT  C7'   C6'  C5'   119.69  3.000
 DDT  H7'1  C7'  C8'   120.57  3.000
 DDT  H7'1  C7'  C6'   119.56  3.000
 DDT  C8'   C7'  C6'   119.87  3.000
 DDT  H8'1  C8'  C8X   118.90  3.000
 DDT  H8'1  C8'  C7'   119.44  3.000
 DDT  C8X   C8'  C7'   121.64  3.000
 DDT  C8'   C8X  C4X   119.35  3.000
 DDT  C8'   C8X  C1'   120.61  3.000
 DDT  C4X   C8X  C1'   120.01  3.000
 DDT  H9'3  C9'  H9'2  108.45  3.000
 DDT  H9'3  C9'  H9'1  108.01  3.000
 DDT  H9'2  C9'  H9'1  107.42  3.000
 DDT  H9'3  C9'  N1'   110.54  3.000
 DDT  H9'2  C9'  N1'   113.56  3.000
 DDT  H9'1  C9'  N1'   108.68  3.000
 DDT  HB3   CA'  HB2   108.10  3.000
 DDT  HB3   CA'  HB1   107.97  3.000
 DDT  HB2   CA'  HB1   107.88  3.000
 DDT  HB3   CA'  N1'   109.46  3.000
 DDT  HB2   CA'  N1'   111.77  3.000
 DDT  HB1   CA'  N1'   111.52  3.000
 DDT  CA'   N1'  C9'   111.08  3.000
 DDT  CA'   N1'  C1'   114.73  3.000
 DDT  C9'   N1'  C1'   116.40  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  CONST_83  HXT   OC2  C12  C11   180.00   0.0  0
 DDT  Var_01    O1    S    C5   C4A   178.05  30.0  2
 DDT  Var_02    C15   C14  C13  C11   -77.24  30.0  2
 DDT  Var_03    C5'   S'   O    C17   -70.32  30.0  3
 DDT  Var_04    C4X   C5'  S'   O     -57.49  30.0  2
 DDT  Var_05    C11   N    S    C5    -78.15  30.0  3
 DDT  Var_06    HC91  C9   N1   C1    -85.53  30.0  3
 DDT  Var_07    H101  C10  N1   C1     73.30  30.0  3
 DDT  Var_08    H9'1  C9'  N1'  C1'  -167.37  30.0  3
 DDT  Var_09    HB1   CA'  N1'  C1'    46.18  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
 DDT  plan-6  HXT   0.020

