# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 22:36:57 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (2S)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-N-(2-hydroxyethyl)-4-trityloxy-butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCNC(=O)[C@@H](CCOC(c1ccccc1)(c2ccccc2)c3ccccc3)CN4C=CC(=O)NC4=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
 DUQ  DUQ  (2S)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-N-(2-hydroxyethyl)-4-trityloxy-butanamide  ligand  69  38  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DUQ
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
 DUQ  O4    O  O     0  -0.467  -8.2513   0.2142  -0.2941
 DUQ  C4    C  CR6   0   0.564  -7.1006   0.5754  -0.4605
 DUQ  N3    N  NR16  0  -0.731  -6.3028   0.9066   0.6254
 DUQ  C2    C  CR6   0   0.733  -4.9991   1.3264   0.6169
 DUQ  O2    O  O     0  -0.477  -4.3941   1.5936   1.6346
 DUQ  C5    C  CR16  0  -0.511  -6.4264   0.7103  -1.7267
 DUQ  C6    C  CR16  0   0.097  -5.1453   1.1159  -1.7554
 DUQ  N1    N  NR6   0  -0.530  -4.4295   1.4210  -0.6347
 DUQ  C1'   C  CH2   0  -0.291  -3.0300   1.8225  -0.7342
 DUQ  C1    C  CH1   0  -0.400  -2.0618   0.7167  -0.3173
 DUQ  C38   C  C     0   0.563  -2.3865  -0.5617  -1.0730
 DUQ  N34   N  NH1   0  -0.610  -2.6174  -1.6385  -0.3104
 DUQ  C39   C  CH2   0  -0.333  -2.7481  -2.9753  -0.8452
 DUQ  C40   C  CH2   0  -0.167  -1.4018  -3.6592  -0.9927
 DUQ  O37   O  OH1   0  -0.677  -0.8017  -3.7204   0.2807
 DUQ  O38   O  O     0  -0.494  -2.4340  -0.5765  -2.2964
 DUQ  C4'   C  CH2   0  -0.465  -0.6277   1.1499  -0.6267
 DUQ  C5'   C  CH2   0  -0.167   0.4035   0.2063  -0.0330
 DUQ  O1    O  O2    0  -0.492   1.6711   0.6268  -0.4968
 DUQ  C17   C  CT    0   0.144   2.8097   0.1850   0.2088
 DUQ  C30   C  CR6   0   0.090   2.9618   0.9448   1.5311
 DUQ  C31   C  CR16  0  -0.309   2.2111   2.0889   1.7835
 DUQ  C32   C  CR16  0  -0.240   2.3977   2.8203   2.9508
 DUQ  C33   C  CR16  0  -0.267   3.3467   2.4275   3.8815
 DUQ  C34   C  CR16  0  -0.240   4.1152   1.2979   3.6301
 DUQ  C35   C  CR16  0  -0.297   3.9257   0.5685   2.4665
 DUQ  C24   C  CR6   0   0.078   2.7296  -1.3347   0.3666
 DUQ  C25   C  CR16  0  -0.296   2.4138  -1.9556   1.5693
 DUQ  C26   C  CR16  0  -0.243   2.2913  -3.3387   1.6461
 DUQ  C27   C  CR16  0  -0.315   2.4601  -4.1194   0.5118
 DUQ  C28   C  CR16  0  -0.250   2.7335  -3.5040  -0.7062
 DUQ  C29   C  CR16  0  -0.252   2.8633  -2.1261  -0.7753
 DUQ  C18   C  CR6   0   0.081   4.0130   0.5912  -0.6449
 DUQ  C19   C  CR16  0  -0.300   3.9302   1.6742  -1.5159
 DUQ  C20   C  CR16  0  -0.239   5.0413   2.0796  -2.2447
 DUQ  C21   C  CR16  0  -0.267   6.2518   1.4147  -2.1119
 DUQ  C22   C  CR16  0  -0.244   6.3436   0.3391  -1.2389
 DUQ  C23   C  CR16  0  -0.291   5.2332  -0.0678  -0.5136
 DUQ  H3    H  HNR6  0   0.426  -6.7244   0.8275   1.5428
 DUQ  H5    H  HCR6  0   0.292  -6.9513   0.4848  -2.6417
 DUQ  H6    H  HCR6  0   0.323  -4.6119   1.2282  -2.6877
 DUQ  H1'1  H  HCH2  0   0.276  -2.8518   2.1111  -1.7689
 DUQ  H1'2  H  HCH2  0   0.289  -2.8654   2.7059  -0.1188
 DUQ  H1    H  HCH1  0   0.275  -2.1602   0.5572   0.7600
 DUQ  H4'1  H  HCH2  0   0.247  -0.4947   1.2153  -1.7095
 DUQ  H4'2  H  HCH2  0   0.256  -0.4654   2.1553  -0.2269
 DUQ  H34   H  HNH1  0   0.401  -2.4692  -1.5565   0.6822
 DUQ  H391  H  HCH2  0   0.258  -3.3909  -3.5483  -0.1754
 DUQ  H392  H  HCH2  0   0.254  -3.2463  -2.9316  -1.8125
 DUQ  H401  H  HCH2  0   0.209  -1.5581  -4.6574  -1.4220
 DUQ  H402  H  HCH2  0   0.205  -0.7879  -3.0942  -1.7042
 DUQ  H37   H  HOH1  0   0.465   0.1489  -3.8222   0.1788
 DUQ  H5'1  H  HCH2  0   0.222   0.3383   0.2325   1.0616
 DUQ  H5'2  H  HCH2  0   0.231   0.2132  -0.8318  -0.3324
 DUQ  H31   H  HCR6  0   0.262   1.4778   2.4342   1.0672
 DUQ  H35   H  HCR6  0   0.257   4.5449  -0.3035   2.2974
 DUQ  H32   H  HCR6  0   0.255   1.7980   3.7044   3.1249
 DUQ  H33   H  HCR6  0   0.256   3.4906   2.9962   4.7909
 DUQ  HA    H  HCR6  0   0.257   4.8662   0.9806   4.3419
 DUQ  H25   H  HCR6  0   0.266   2.2617  -1.3681   2.4646
 DUQ  H29   H  HCR6  0   0.260   3.0805  -1.6668  -1.7315
 DUQ  H26   H  HCR6  0   0.263   2.0564  -3.8026   2.5952
 DUQ  H27   H  HCR6  0   0.272   2.3768  -5.1970   0.5718
 DUQ  H28   H  HCR6  0   0.263   2.8500  -4.1011  -1.6013
 DUQ  H19   H  HCR6  0   0.254   3.0001   2.2123  -1.6328
 DUQ  H23   H  HCR6  0   0.258   5.3264  -0.9136   0.1559
 DUQ  H20   H  HCR6  0   0.255   4.9569   2.9209  -2.9207
 DUQ  H21   H  HCR6  0   0.255   7.1147   1.7303  -2.6839
 DUQ  H22   H  HCR6  0   0.255   7.2802  -0.1910  -1.1237

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
 DUQ  O4   C4    double    1.217  0.020  1.217
 DUQ  C4   N3    single    1.388  0.020  1.388
 DUQ  C4   C5    single    1.441  0.020  1.441
 DUQ  N3   C2    single    1.370  0.020  1.370
 DUQ  C2   O2    double    1.214  0.020  1.214
 DUQ  C2   N1    single    1.378  0.020  1.378
 DUQ  C5   C6    double    1.344  0.020  1.344
 DUQ  C6   N1    single    1.364  0.020  1.364
 DUQ  N1   C1'   single    1.459  0.020  1.459
 DUQ  C1'  C1    single    1.528  0.020  1.528
 DUQ  C1   C38   single    1.520  0.020  1.520
 DUQ  C1   C4'   single    1.530  0.020  1.530
 DUQ  C38  N34   single    1.340  0.020  1.340
 DUQ  C38  O38   double    1.224  0.020  1.224
 DUQ  N34  C39   single    1.446  0.020  1.446
 DUQ  C39  C40   single    1.517  0.020  1.517
 DUQ  C40  O37   single    1.409  0.020  1.409
 DUQ  C4'  C5'   single    1.519  0.020  1.519
 DUQ  C5'  O1    single    1.414  0.020  1.414
 DUQ  O1   C17   single    1.410  0.020  1.410
 DUQ  C17  C30   single    1.533  0.020  1.533
 DUQ  C17  C24   single    1.530  0.020  1.530
 DUQ  C17  C18   single    1.530  0.020  1.530
 DUQ  C30  C31   aromatic  1.391  0.020  1.391
 DUQ  C30  C35   aromatic  1.395  0.020  1.395
 DUQ  C31  C32   aromatic  1.390  0.020  1.390
 DUQ  C32  C33   aromatic  1.386  0.020  1.386
 DUQ  C33  C34   aromatic  1.389  0.020  1.389
 DUQ  C34  C35   aromatic  1.386  0.020  1.386
 DUQ  C24  C25   aromatic  1.390  0.020  1.390
 DUQ  C24  C29   aromatic  1.396  0.020  1.396
 DUQ  C25  C26   aromatic  1.391  0.020  1.391
 DUQ  C26  C27   aromatic  1.387  0.020  1.387
 DUQ  C27  C28   aromatic  1.392  0.020  1.392
 DUQ  C28  C29   aromatic  1.386  0.020  1.386
 DUQ  C18  C19   aromatic  1.392  0.020  1.392
 DUQ  C18  C23   aromatic  1.393  0.020  1.393
 DUQ  C19  C20   aromatic  1.389  0.020  1.389
 DUQ  C20  C21   aromatic  1.387  0.020  1.387
 DUQ  C21  C22   aromatic  1.388  0.020  1.388
 DUQ  C22  C23   aromatic  1.387  0.020  1.387
 DUQ  N3   H3    single    0.860  0.020  1.020
 DUQ  C5   H5    single    0.930  0.020  1.080
 DUQ  C6   H6    single    0.930  0.020  1.080
 DUQ  C1'  H1'1  single    0.970  0.020  1.090
 DUQ  C1'  H1'2  single    0.970  0.020  1.090
 DUQ  C1   H1    single    0.970  0.020  1.090
 DUQ  C4'  H4'1  single    0.970  0.020  1.090
 DUQ  C4'  H4'2  single    0.970  0.020  1.090
 DUQ  N34  H34   single    0.860  0.020  1.020
 DUQ  C39  H391  single    0.970  0.020  1.090
 DUQ  C39  H392  single    0.970  0.020  1.090
 DUQ  C40  H401  single    0.970  0.020  1.090
 DUQ  C40  H402  single    0.970  0.020  1.090
 DUQ  O37  H37   single    0.850  0.020  0.980
 DUQ  C5'  H5'1  single    0.970  0.020  1.090
 DUQ  C5'  H5'2  single    0.970  0.020  1.090
 DUQ  C31  H31   single    0.930  0.020  1.080
 DUQ  C35  H35   single    0.930  0.020  1.080
 DUQ  C32  H32   single    0.930  0.020  1.080
 DUQ  C33  H33   single    0.930  0.020  1.080
 DUQ  C34  HA    single    0.930  0.020  1.080
 DUQ  C25  H25   single    0.930  0.020  1.080
 DUQ  C29  H29   single    0.930  0.020  1.080
 DUQ  C26  H26   single    0.930  0.020  1.080
 DUQ  C27  H27   single    0.930  0.020  1.080
 DUQ  C28  H28   single    0.930  0.020  1.080
 DUQ  C19  H19   single    0.930  0.020  1.080
 DUQ  C23  H23   single    0.930  0.020  1.080
 DUQ  C20  H20   single    0.930  0.020  1.080
 DUQ  C21  H21   single    0.930  0.020  1.080
 DUQ  C22  H22   single    0.930  0.020  1.080

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
 DUQ  C5    C4   N3    113.35  3.000
 DUQ  C5    C4   O4    126.17  3.000
 DUQ  N3    C4   O4    120.48  3.000
 DUQ  H3    N3   C2    115.20  3.000
 DUQ  H3    N3   C4    116.81  3.000
 DUQ  C2    N3   C4    127.99  3.000
 DUQ  N1    C2   O2    122.70  3.000
 DUQ  N1    C2   N3    114.84  3.000
 DUQ  O2    C2   N3    122.46  3.000
 DUQ  H5    C5   C6    120.58  3.000
 DUQ  H5    C5   C4    119.88  3.000
 DUQ  C6    C5   C4    119.54  3.000
 DUQ  H6    C6   N1    115.26  3.000
 DUQ  H6    C6   C5    121.37  3.000
 DUQ  N1    C6   C5    123.37  3.000
 DUQ  C1'   N1   C6    120.58  3.000
 DUQ  C1'   N1   C2    118.50  3.000
 DUQ  C6    N1   C2    120.91  3.000
 DUQ  H1'2  C1'  H1'1  107.29  3.000
 DUQ  H1'2  C1'  C1    109.70  3.000
 DUQ  H1'1  C1'  C1    110.32  3.000
 DUQ  H1'2  C1'  N1    109.25  3.000
 DUQ  H1'1  C1'  N1    107.14  3.000
 DUQ  C1    C1'  N1    112.96  3.000
 DUQ  H1    C1   C4'   108.96  3.000
 DUQ  H1    C1   C38   110.36  3.000
 DUQ  C4'   C1   C38   109.75  3.000
 DUQ  H1    C1   C1'   108.50  3.000
 DUQ  C4'   C1   C1'   109.51  3.000
 DUQ  C38   C1   C1'   109.74  3.000
 DUQ  O38   C38  N34   123.54  3.000
 DUQ  O38   C38  C1    121.01  3.000
 DUQ  N34   C38  C1    115.46  3.000
 DUQ  H34   N34  C39   116.95  3.000
 DUQ  H34   N34  C38   118.06  3.000
 DUQ  C39   N34  C38   123.25  3.000
 DUQ  H392  C39  H391  107.27  3.000
 DUQ  H392  C39  C40   109.74  3.000
 DUQ  H391  C39  C40   110.23  3.000
 DUQ  H392  C39  N34   109.44  3.000
 DUQ  H391  C39  N34   108.17  3.000
 DUQ  C40   C39  N34   111.87  3.000
 DUQ  H402  C40  H401  107.12  3.000
 DUQ  H402  C40  O37   111.74  3.000
 DUQ  H401  C40  O37   111.99  3.000
 DUQ  H402  C40  C39   109.13  3.000
 DUQ  H401  C40  C39   108.76  3.000
 DUQ  O37   C40  C39   108.04  3.000
 DUQ  H37   O37  C40   109.26  3.000
 DUQ  H4'2  C4'  H4'1  106.80  3.000
 DUQ  H4'2  C4'  C5'   109.11  3.000
 DUQ  H4'1  C4'  C5'   109.99  3.000
 DUQ  H4'2  C4'  C1    108.99  3.000
 DUQ  H4'1  C4'  C1    109.35  3.000
 DUQ  C5'   C4'  C1    112.43  3.000
 DUQ  H5'2  C5'  H5'1  106.54  3.000
 DUQ  H5'2  C5'  O1    110.33  3.000
 DUQ  H5'1  C5'  O1    111.94  3.000
 DUQ  H5'2  C5'  C4'   111.31  3.000
 DUQ  H5'1  C5'  C4'   109.57  3.000
 DUQ  O1    C5'  C4'   107.20  3.000
 DUQ  C17   O1   C5'   117.81  3.000
 DUQ  C18   C17  C24   111.25  3.000
 DUQ  C18   C17  C30   105.77  3.000
 DUQ  C24   C17  C30   114.12  3.000
 DUQ  C18   C17  O1    105.81  3.000
 DUQ  C24   C17  O1    108.69  3.000
 DUQ  C30   C17  O1    110.88  3.000
 DUQ  C35   C30  C31   118.23  3.000
 DUQ  C35   C30  C17   120.89  3.000
 DUQ  C31   C30  C17   120.70  3.000
 DUQ  H31   C31  C32   118.63  3.000
 DUQ  H31   C31  C30   120.54  3.000
 DUQ  C32   C31  C30   120.83  3.000
 DUQ  H32   C32  C33   120.18  3.000
 DUQ  H32   C32  C31   119.37  3.000
 DUQ  C33   C32  C31   120.44  3.000
 DUQ  H33   C33  C34   120.39  3.000
 DUQ  H33   C33  C32   120.42  3.000
 DUQ  C34   C33  C32   119.19  3.000
 DUQ  HA    C34  C35   119.51  3.000
 DUQ  HA    C34  C33   120.21  3.000
 DUQ  C35   C34  C33   120.27  3.000
 DUQ  H35   C35  C34   118.47  3.000
 DUQ  H35   C35  C30   120.51  3.000
 DUQ  C34   C35  C30   121.02  3.000
 DUQ  C29   C24  C25   118.45  3.000
 DUQ  C29   C24  C17   118.28  3.000
 DUQ  C25   C24  C17   123.02  3.000
 DUQ  H25   C25  C26   118.83  3.000
 DUQ  H25   C25  C24   120.36  3.000
 DUQ  C26   C25  C24   120.81  3.000
 DUQ  H26   C26  C27   120.15  3.000
 DUQ  H26   C26  C25   119.60  3.000
 DUQ  C27   C26  C25   120.25  3.000
 DUQ  H27   C27  C28   120.25  3.000
 DUQ  H27   C27  C26   120.37  3.000
 DUQ  C28   C27  C26   119.38  3.000
 DUQ  H28   C28  C29   119.82  3.000
 DUQ  H28   C28  C27   120.07  3.000
 DUQ  C29   C28  C27   120.11  3.000
 DUQ  H29   C29  C28   118.99  3.000
 DUQ  H29   C29  C24   120.08  3.000
 DUQ  C28   C29  C24   120.93  3.000
 DUQ  C23   C18  C19   118.62  3.000
 DUQ  C23   C18  C17   120.70  3.000
 DUQ  C19   C18  C17   120.58  3.000
 DUQ  H19   C19  C20   119.09  3.000
 DUQ  H19   C19  C18   120.40  3.000
 DUQ  C20   C19  C18   120.51  3.000
 DUQ  H20   C20  C21   120.02  3.000
 DUQ  H20   C20  C19   119.48  3.000
 DUQ  C21   C20  C19   120.51  3.000
 DUQ  H21   C21  C22   120.36  3.000
 DUQ  H21   C21  C20   120.35  3.000
 DUQ  C22   C21  C20   119.28  3.000
 DUQ  H22   C22  C23   119.56  3.000
 DUQ  H22   C22  C21   120.24  3.000
 DUQ  C23   C22  C21   120.20  3.000
 DUQ  H23   C23  C22   118.92  3.000
 DUQ  H23   C23  C18   120.22  3.000
 DUQ  C22   C23  C18   120.87  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
 DUQ  CONST_01  C33  C32  C31  C30     0.00   0.0  0
 DUQ  CONST_02  C33  C34  C35  C30     0.00   0.0  0
 DUQ  CONST_03  C34  C35  C30  C31     0.00   0.0  0
 DUQ  CONST_04  C34  C33  C32  C31     0.00   0.0  0
 DUQ  CONST_05  C35  C30  C31  C32     0.00   0.0  0
 DUQ  CONST_06  C35  C34  C33  C32     0.00   0.0  0
 DUQ  CONST_07  C27  C26  C25  C24     0.00   0.0  0
 DUQ  CONST_08  C27  C28  C29  C24     0.00   0.0  0
 DUQ  CONST_09  C28  C29  C24  C25     0.00   0.0  0
 DUQ  CONST_10  C28  C27  C26  C25     0.00   0.0  0
 DUQ  CONST_11  C29  C24  C25  C26     0.00   0.0  0
 DUQ  CONST_12  C29  C28  C27  C26     0.00   0.0  0
 DUQ  CONST_13  C21  C20  C19  C18     0.00   0.0  0
 DUQ  CONST_14  C21  C22  C23  C18     0.00   0.0  0
 DUQ  CONST_15  C22  C23  C18  C19     0.00   0.0  0
 DUQ  CONST_16  C22  C21  C20  C19     0.00   0.0  0
 DUQ  CONST_17  C23  C18  C19  C20     0.00   0.0  0
 DUQ  CONST_18  C23  C22  C21  C20     0.00   0.0  0
 DUQ  CONST_19  N1   C2   N3   C4      0.00   0.0  0
 DUQ  CONST_20  C6   N1   C2   N3      0.00   0.0  0
 DUQ  CONST_21  C5   C4   N3   C2      0.00   0.0  0
 DUQ  CONST_22  C32  C31  C30  C17   180.00   0.0  0
 DUQ  CONST_23  C34  C35  C30  C17   180.00   0.0  0
 DUQ  CONST_24  C26  C25  C24  C17   180.00   0.0  0
 DUQ  CONST_25  C28  C29  C24  C17   180.00   0.0  0
 DUQ  CONST_26  C20  C19  C18  C17   180.00   0.0  0
 DUQ  CONST_27  C22  C23  C18  C17   180.00   0.0  0
 DUQ  CONST_28  C2   N3   C4   O4    180.00   0.0  0
 DUQ  CONST_29  O2   C2   N3   C4    180.00   0.0  0
 DUQ  CONST_30  C1'  N1   C2   N3    180.00   0.0  0
 DUQ  CONST_31  C6   N1   C2   O2    180.00   0.0  0
 DUQ  CONST_32  H32  C32  C31  C30   180.00   0.0  0
 DUQ  CONST_33  HA   C34  C35  C30   180.00   0.0  0
 DUQ  CONST_34  H35  C35  C30  C31   180.00   0.0  0
 DUQ  CONST_35  H33  C33  C32  C31   180.00   0.0  0
 DUQ  CONST_36  H31  C31  C32  C33   180.00   0.0  0
 DUQ  CONST_37  H26  C26  C25  C24   180.00   0.0  0
 DUQ  CONST_38  H28  C28  C29  C24   180.00   0.0  0
 DUQ  CONST_39  H29  C29  C24  C25   180.00   0.0  0
 DUQ  CONST_40  H27  C27  C26  C25   180.00   0.0  0
 DUQ  CONST_41  H25  C25  C26  C27   180.00   0.0  0
 DUQ  CONST_42  H20  C20  C19  C18   180.00   0.0  0
 DUQ  CONST_43  H22  C22  C23  C18   180.00   0.0  0
 DUQ  CONST_44  H23  C23  C18  C19   180.00   0.0  0
 DUQ  CONST_45  H21  C21  C20  C19   180.00   0.0  0
 DUQ  CONST_46  H19  C19  C20  C21   180.00   0.0  0
 DUQ  CONST_47  H3   N3   C4   C5    180.00   0.0  0
 DUQ  CONST_48  C1'  N1   C2   O2      0.00   0.0  0
 DUQ  CONST_49  C39  N34  C38  C1    180.00   0.0  0
 DUQ  CONST_50  O38  C38  N34  C39     0.00   0.0  0
 DUQ  CONST_51  H34  N34  C38  C1      0.00   0.0  0
 DUQ  Var_01    C25  C24  C17  C30    18.62  30.0  2
 DUQ  Var_02    C19  C18  C17  C30   -91.50  30.0  2
 DUQ  Var_03    C24  C17  C30  C31  -135.64  30.0  2
 DUQ  Var_04    C1   C1'  N1   C2     74.11  30.0  3
 DUQ  Var_05    C30  C17  O1   C5'   -75.07  30.0  3
 DUQ  Var_06    O1   C5'  C4'  C1    174.09  30.0  3
 DUQ  Var_07    C40  C39  N34  C38    86.29  30.0  3
 DUQ  Var_08    O37  C40  C39  N34    59.49  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
 DUQ  chir_01  C1  C1'  C38  C4'  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
 DUQ  plan-1  O4   0.020
 DUQ  plan-1  C4   0.020
 DUQ  plan-1  N3   0.020
 DUQ  plan-1  C2   0.020
 DUQ  plan-1  O2   0.020
 DUQ  plan-1  C5   0.020
 DUQ  plan-1  C6   0.020
 DUQ  plan-1  N1   0.020
 DUQ  plan-1  C1'  0.020
 DUQ  plan-1  H3   0.020
 DUQ  plan-1  H5   0.020
 DUQ  plan-1  H6   0.020
 DUQ  plan-2  C17  0.020
 DUQ  plan-2  C30  0.020
 DUQ  plan-2  C31  0.020
 DUQ  plan-2  C32  0.020
 DUQ  plan-2  C33  0.020
 DUQ  plan-2  C34  0.020
 DUQ  plan-2  C35  0.020
 DUQ  plan-2  H31  0.020
 DUQ  plan-2  H35  0.020
 DUQ  plan-2  H32  0.020
 DUQ  plan-2  H33  0.020
 DUQ  plan-2  HA   0.020
 DUQ  plan-3  C17  0.020
 DUQ  plan-3  C24  0.020
 DUQ  plan-3  C25  0.020
 DUQ  plan-3  C26  0.020
 DUQ  plan-3  C27  0.020
 DUQ  plan-3  C28  0.020
 DUQ  plan-3  C29  0.020
 DUQ  plan-3  H25  0.020
 DUQ  plan-3  H29  0.020
 DUQ  plan-3  H26  0.020
 DUQ  plan-3  H27  0.020
 DUQ  plan-3  H28  0.020
 DUQ  plan-4  C17  0.020
 DUQ  plan-4  C18  0.020
 DUQ  plan-4  C19  0.020
 DUQ  plan-4  C20  0.020
 DUQ  plan-4  C21  0.020
 DUQ  plan-4  C22  0.020
 DUQ  plan-4  C23  0.020
 DUQ  plan-4  H19  0.020
 DUQ  plan-4  H23  0.020
 DUQ  plan-4  H20  0.020
 DUQ  plan-4  H21  0.020
 DUQ  plan-4  H22  0.020
 DUQ  plan-5  C1   0.020
 DUQ  plan-5  C38  0.020
 DUQ  plan-5  N34  0.020
 DUQ  plan-5  C39  0.020
 DUQ  plan-5  O38  0.020
 DUQ  plan-5  H34  0.020

