# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 23:03:23 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 2',5'-dideoxy-5'-(tritylamino)uridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1C[C@@H](O[C@@H]1CNC(c2ccccc2)(c3ccccc3)c4ccccc4)N5C=CC(=O)NC5=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
 DUA  DUA  2',5'-dideoxy-5'-(tritylamino)uridine  ligand  62  35  .  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_DUA
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
 DUA  N1    N  NR6   0  -0.559   4.1048   0.1614   0.4890
 DUA  O1    O  OH1   0  -0.662   1.3205   3.9616  -0.1238
 DUA  C2    C  CR6   0   0.738   4.9896  -0.5455   1.2804
 DUA  N2    N  NH1   0  -0.619  -0.9749   0.2771   0.5749
 DUA  O2    O  O     0  -0.477   5.0772  -0.4006   2.4815
 DUA  N3    N  NR16  0  -0.734   5.7795  -1.4326   0.5973
 DUA  C4    C  CR6   0   0.569   5.7812  -1.7109  -0.7608
 DUA  O4    O  O     0  -0.461   6.5480  -2.5343  -1.2229
 DUA  C5    C  CR16  0  -0.511   4.8137  -0.9407  -1.5046
 DUA  C6    C  CR16  0   0.114   4.0340  -0.0625  -0.8568
 DUA  C1'   C  CH1   0   0.176   3.1794   1.1052   1.1012
 DUA  C17   C  CT    0  -0.054  -2.2753  -0.1236   0.0520
 DUA  C18   C  CR6   0   0.147  -3.2561   1.0569  -0.0992
 DUA  C19   C  CR16  0  -0.311  -3.1644   2.1525   0.7560
 DUA  C2'   C  CH2   0  -0.573   3.2310   2.5184   0.5030
 DUA  C20   C  CR16  0  -0.241  -4.0716   3.2013   0.6863
 DUA  C21   C  CR16  0  -0.270  -5.1025   3.1749  -0.2415
 DUA  C22   C  CR16  0  -0.248  -5.2152   2.0858  -1.0935
 DUA  C23   C  CR16  0  -0.309  -4.3018   1.0427  -1.0225
 DUA  C24   C  CR6   0   0.160  -2.0184  -0.8318  -1.2863
 DUA  C25   C  CR16  0  -0.291  -1.9000  -0.1077  -2.4727
 DUA  C26   C  CR16  0  -0.249  -1.5854  -0.7346  -3.6702
 DUA  C27   C  CR16  0  -0.267  -1.3779  -2.1063  -3.7073
 DUA  C28   C  CR16  0  -0.246  -1.4833  -2.8381  -2.5337
 DUA  C29   C  CR16  0  -0.295  -1.7976  -2.2057  -1.3376
 DUA  C3'   C  CH1   0   0.034   1.8798   2.6805  -0.1966
 DUA  C30   C  CR6   0   0.087  -2.8958  -1.1110   1.0552
 DUA  C31   C  CR16  0  -0.309  -2.1429  -1.6733   2.0828
 DUA  C32   C  CR16  0  -0.240  -2.7075  -2.5851   2.9686
 DUA  C33   C  CR16  0  -0.268  -4.0330  -2.9650   2.8354
 DUA  C34   C  CR16  0  -0.243  -4.7897  -2.4236   1.8035
 DUA  C35   C  CR16  0  -0.271  -4.2273  -1.5074   0.9289
 DUA  C4'   C  CH1   0   0.009   1.0072   1.6928   0.5733
 DUA  O4'   O  O2    0  -0.485   1.8748   0.6191   0.8914
 DUA  C5'   C  CH2   0  -0.267  -0.1800   1.1925  -0.2160
 DUA  HO1   H  HOH1  0   0.461   1.7844   4.5348  -0.7414
 DUA  HN2   H  HNH1  0   0.360  -1.0773   0.6351   1.5172
 DUA  H5    H  HCR6  0   0.295   4.7218  -1.0793  -2.5705
 DUA  H6    H  HCR6  0   0.318   3.3007   0.5210  -1.3946
 DUA  H1'   H  HCH1  0   0.277   3.4197   1.1252   2.1629
 DUA  H19   H  HCR6  0   0.237  -2.3823   2.2085   1.5027
 DUA  H2'   H  HCH2  0   0.280   3.3055   3.2480   1.3106
 DUA  H2'A  H  HCH2  0   0.283   4.0845   2.6662  -0.1586
 DUA  H20   H  HCR6  0   0.255  -3.9683   4.0404   1.3623
 DUA  H21   H  HCR6  0   0.255  -5.8090   3.9925  -0.2998
 DUA  H22   H  HCR6  0   0.255  -6.0152   2.0438  -1.8213
 DUA  H23   H  HCR6  0   0.263  -4.4192   0.2087  -1.7025
 DUA  H25   H  HCR6  0   0.262  -2.0575   0.9632  -2.4758
 DUA  H26   H  HCR6  0   0.255  -1.5016  -0.1448  -4.5741
 DUA  H27   H  HCR6  0   0.255  -1.1361  -2.5985  -4.6404
 DUA  H28   H  HCR6  0   0.255  -1.3232  -3.9085  -2.5437
 DUA  H29   H  HCR6  0   0.256  -1.8729  -2.8050  -0.4402
 DUA  H3'   H  HCH1  0   0.219   1.9562   2.3496  -1.2424
 DUA  H31   H  HCR6  0   0.256  -1.0986  -1.4172   2.1924
 DUA  H32   H  HCR6  0   0.254  -2.0990  -3.0026   3.7607
 DUA  H33   H  HCR6  0   0.254  -4.4735  -3.6754   3.5230
 DUA  H34   H  HCR6  0   0.255  -5.8252  -2.7129   1.6782
 DUA  H35   H  HCR6  0   0.254  -4.8456  -1.1034   0.1391
 DUA  H4'   H  HCH1  0   0.230   0.6622   2.1860   1.4966
 DUA  H5'   H  HCH2  0   0.242   0.1824   0.6833  -1.1126
 DUA  H5'A  H  HCH2  0   0.215  -0.7327   2.0792  -0.5602
 DUA  HN3   H  HNR6  0   0.427   6.4396  -1.9462   1.1687

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
 DUA  C2   N1    single    1.382  0.020  1.382
 DUA  C6   N1    single    1.366  0.020  1.366
 DUA  N1   C1'   single    1.457  0.020  1.457
 DUA  C3'  O1    single    1.400  0.020  1.400
 DUA  O1   HO1   single    0.850  0.020  0.980
 DUA  N3   C2    single    1.370  0.020  1.370
 DUA  C2   O2    double    1.213  0.020  1.213
 DUA  C17  N2    single    1.458  0.020  1.458
 DUA  N2   C5'   single    1.448  0.020  1.448
 DUA  N2   HN2   single    0.890  0.020  1.040
 DUA  C4   N3    single    1.386  0.020  1.386
 DUA  O4   C4    double    1.216  0.020  1.216
 DUA  C4   C5    single    1.443  0.020  1.443
 DUA  C5   C6    double    1.341  0.020  1.341
 DUA  C5   H5    single    0.930  0.020  1.080
 DUA  C6   H6    single    0.930  0.020  1.080
 DUA  O4'  C1'   single    1.408  0.020  1.408
 DUA  C1'  C2'   single    1.535  0.020  1.535
 DUA  C1'  H1'   single    0.970  0.020  1.090
 DUA  C30  C17   single    1.538  0.020  1.538
 DUA  C18  C17   single    1.542  0.020  1.542
 DUA  C24  C17   single    1.536  0.020  1.536
 DUA  C23  C18   aromatic  1.395  0.020  1.395
 DUA  C18  C19   aromatic  1.393  0.020  1.393
 DUA  C20  C19   aromatic  1.389  0.020  1.389
 DUA  C19  H19   single    0.930  0.020  1.080
 DUA  C3'  C2'   single    1.530  0.020  1.530
 DUA  C2'  H2'   single    0.970  0.020  1.090
 DUA  C2'  H2'A  single    0.970  0.020  1.090
 DUA  C21  C20   aromatic  1.387  0.020  1.387
 DUA  C20  H20   single    0.930  0.020  1.080
 DUA  C22  C21   aromatic  1.387  0.020  1.387
 DUA  C21  H21   single    0.930  0.020  1.080
 DUA  C22  C23   aromatic  1.388  0.020  1.388
 DUA  C22  H22   single    0.930  0.020  1.080
 DUA  C23  H23   single    0.930  0.020  1.080
 DUA  C25  C24   aromatic  1.395  0.020  1.395
 DUA  C24  C29   aromatic  1.392  0.020  1.392
 DUA  C26  C25   aromatic  1.388  0.020  1.388
 DUA  C25  H25   single    0.930  0.020  1.080
 DUA  C26  C27   aromatic  1.388  0.020  1.388
 DUA  C26  H26   single    0.930  0.020  1.080
 DUA  C27  C28   aromatic  1.387  0.020  1.387
 DUA  C27  H27   single    0.930  0.020  1.080
 DUA  C28  C29   aromatic  1.389  0.020  1.389
 DUA  C28  H28   single    0.930  0.020  1.080
 DUA  C29  H29   single    0.930  0.020  1.080
 DUA  C4'  C3'   single    1.526  0.020  1.526
 DUA  C3'  H3'   single    0.970  0.020  1.090
 DUA  C35  C30   aromatic  1.395  0.020  1.395
 DUA  C30  C31   aromatic  1.393  0.020  1.393
 DUA  C32  C31   aromatic  1.391  0.020  1.391
 DUA  C31  H31   single    0.930  0.020  1.080
 DUA  C33  C32   aromatic  1.385  0.020  1.385
 DUA  C32  H32   single    0.930  0.020  1.080
 DUA  C34  C33   aromatic  1.389  0.020  1.389
 DUA  C33  H33   single    0.930  0.020  1.080
 DUA  C34  C35   aromatic  1.386  0.020  1.386
 DUA  C34  H34   single    0.930  0.020  1.080
 DUA  C35  H35   single    0.930  0.020  1.080
 DUA  C5'  C4'   single    1.511  0.020  1.511
 DUA  C4'  O4'   single    1.417  0.020  1.417
 DUA  C4'  H4'   single    0.970  0.020  1.090
 DUA  C5'  H5'   single    0.970  0.020  1.090
 DUA  C5'  H5'A  single    0.970  0.020  1.090
 DUA  N3   HN3   single    0.860  0.020  1.020

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
 DUA  C1'   N1   C6   119.16  3.000
 DUA  C1'   N1   C2   119.84  3.000
 DUA  C6    N1   C2   120.91  3.000
 DUA  HO1   O1   C3'  108.62  3.000
 DUA  N3    C2   O2   121.97  3.000
 DUA  O2    C2   N1   123.52  3.000
 DUA  N3    C2   N1   114.51  3.000
 DUA  HN2   N2   C5'  109.89  3.000
 DUA  HN2   N2   C17  109.91  3.000
 DUA  C5'   N2   C17  117.89  3.000
 DUA  HN3   N3   C4   116.75  3.000
 DUA  HN3   N3   C2   115.00  3.000
 DUA  C4    N3   C2   128.25  3.000
 DUA  C5    C4   O4   126.03  3.000
 DUA  C5    C4   N3   113.39  3.000
 DUA  O4    C4   N3   120.58  3.000
 DUA  H5    C5   C6   120.78  3.000
 DUA  H5    C5   C4   119.86  3.000
 DUA  C6    C5   C4   119.36  3.000
 DUA  H6    C6   C5   120.51  3.000
 DUA  H6    C6   N1   115.92  3.000
 DUA  C5    C6   N1   123.57  3.000
 DUA  H1'   C1'  O4'  110.87  3.000
 DUA  H1'   C1'  C2'  110.83  3.000
 DUA  O4'   C1'  C2'  106.91  3.000
 DUA  H1'   C1'  N1   106.35  3.000
 DUA  C2'   C1'  N1   114.28  3.000
 DUA  O4'   C1'  N1   107.60  3.000
 DUA  C30   C17  C24  109.86  3.000
 DUA  C24   C17  C18  111.96  3.000
 DUA  C30   C17  C18  107.38  3.000
 DUA  C24   C17  N2   106.86  3.000
 DUA  C18   C17  N2   113.09  3.000
 DUA  C30   C17  N2   107.60  3.000
 DUA  C23   C18  C19  117.63  3.000
 DUA  C19   C18  C17  120.00  3.000
 DUA  C23   C18  C17  122.27  3.000
 DUA  H19   C19  C20  117.87  3.000
 DUA  H19   C19  C18  120.77  3.000
 DUA  C20   C19  C18  121.35  3.000
 DUA  H2'A  C2'  H2'  107.77  3.000
 DUA  H2'A  C2'  C3'  113.55  3.000
 DUA  H2'   C2'  C3'  109.14  3.000
 DUA  H2'A  C2'  C1'  112.81  3.000
 DUA  H2'   C2'  C1'  109.23  3.000
 DUA  C3'   C2'  C1'  104.24  3.000
 DUA  H20   C20  C21  120.23  3.000
 DUA  H20   C20  C19  119.46  3.000
 DUA  C21   C20  C19  120.31  3.000
 DUA  H21   C21  C22  120.46  3.000
 DUA  H21   C21  C20  120.45  3.000
 DUA  C22   C21  C20  119.08  3.000
 DUA  H22   C22  C23  119.44  3.000
 DUA  H22   C22  C21  120.23  3.000
 DUA  C23   C22  C21  120.33  3.000
 DUA  H23   C23  C22  118.38  3.000
 DUA  H23   C23  C18  120.33  3.000
 DUA  C22   C23  C18  121.29  3.000
 DUA  C29   C24  C25  117.86  3.000
 DUA  C29   C24  C17  120.91  3.000
 DUA  C25   C24  C17  121.06  3.000
 DUA  H25   C25  C26  118.52  3.000
 DUA  H25   C25  C24  120.24  3.000
 DUA  C26   C25  C24  121.24  3.000
 DUA  H26   C26  C27  120.30  3.000
 DUA  H26   C26  C25  119.47  3.000
 DUA  C27   C26  C25  120.23  3.000
 DUA  H27   C27  C28  120.43  3.000
 DUA  H27   C27  C26  120.40  3.000
 DUA  C28   C27  C26  119.17  3.000
 DUA  H28   C28  C29  119.45  3.000
 DUA  H28   C28  C27  120.18  3.000
 DUA  C29   C28  C27  120.37  3.000
 DUA  H29   C29  C28  118.55  3.000
 DUA  H29   C29  C24  120.33  3.000
 DUA  C28   C29  C24  121.12  3.000
 DUA  H3'   C3'  C4'  108.95  3.000
 DUA  H3'   C3'  C2'  109.97  3.000
 DUA  C4'   C3'  C2'  101.86  3.000
 DUA  H3'   C3'  O1   110.65  3.000
 DUA  C4'   C3'  O1   109.73  3.000
 DUA  C2'   C3'  O1   115.22  3.000
 DUA  C35   C30  C31  117.91  3.000
 DUA  C31   C30  C17  121.49  3.000
 DUA  C35   C30  C17  120.56  3.000
 DUA  H31   C31  C32  118.88  3.000
 DUA  H31   C31  C30  120.10  3.000
 DUA  C32   C31  C30  121.01  3.000
 DUA  H32   C32  C33  120.16  3.000
 DUA  H32   C32  C31  119.38  3.000
 DUA  C33   C32  C31  120.46  3.000
 DUA  H33   C33  C34  120.39  3.000
 DUA  H33   C33  C32  120.56  3.000
 DUA  C34   C33  C32  119.06  3.000
 DUA  H34   C34  C35  119.46  3.000
 DUA  H34   C34  C33  120.19  3.000
 DUA  C35   C34  C33  120.35  3.000
 DUA  H35   C35  C34  118.42  3.000
 DUA  H35   C35  C30  120.38  3.000
 DUA  C34   C35  C30  121.20  3.000
 DUA  H4'   C4'  C5'  109.87  3.000
 DUA  H4'   C4'  O4'  110.05  3.000
 DUA  C5'   C4'  O4'  110.34  3.000
 DUA  H4'   C4'  C3'  108.18  3.000
 DUA  O4'   C4'  C3'  104.69  3.000
 DUA  C5'   C4'  C3'  113.58  3.000
 DUA  C4'   O4'  C1'  109.83  3.000
 DUA  H5'A  C5'  H5'  106.58  3.000
 DUA  H5'A  C5'  C4'  106.94  3.000
 DUA  H5'   C5'  C4'  108.81  3.000
 DUA  H5'A  C5'  N2   113.87  3.000
 DUA  H5'   C5'  N2   109.61  3.000
 DUA  C4'   C5'  N2   110.82  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
 DUA  CONST_01  C21  C22  C23  C18    0.00   0.0  0
 DUA  CONST_02  C21  C20  C19  C18    0.00   0.0  0
 DUA  CONST_03  C22  C23  C18  C19    0.00   0.0  0
 DUA  CONST_04  C22  C21  C20  C19    0.00   0.0  0
 DUA  CONST_05  C23  C18  C19  C20    0.00   0.0  0
 DUA  CONST_06  C23  C22  C21  C20    0.00   0.0  0
 DUA  CONST_07  C27  C26  C25  C24    0.00   0.0  0
 DUA  CONST_08  C27  C28  C29  C24    0.00   0.0  0
 DUA  CONST_09  C28  C29  C24  C25    0.00   0.0  0
 DUA  CONST_10  C28  C27  C26  C25    0.00   0.0  0
 DUA  CONST_11  C29  C24  C25  C26    0.00   0.0  0
 DUA  CONST_12  C29  C28  C27  C26    0.00   0.0  0
 DUA  CONST_13  C33  C34  C35  C30    0.00   0.0  0
 DUA  CONST_14  C33  C32  C31  C30    0.00   0.0  0
 DUA  CONST_15  C34  C35  C30  C31    0.00   0.0  0
 DUA  CONST_16  C34  C33  C32  C31    0.00   0.0  0
 DUA  CONST_17  C35  C30  C31  C32    0.00   0.0  0
 DUA  CONST_18  C35  C34  C33  C32    0.00   0.0  0
 DUA  CONST_19  C4   N3   C2   N1     0.00   0.0  0
 DUA  CONST_20  C5   C4   N3   C2     0.00   0.0  0
 DUA  CONST_21  C6   N1   C2   N3     0.00   0.0  0
 DUA  CONST_22  C1'  N1   C2   N3   180.00   0.0  0
 DUA  CONST_23  C34  C35  C30  C17  180.00   0.0  0
 DUA  CONST_24  C32  C31  C30  C17  180.00   0.0  0
 DUA  CONST_25  C22  C23  C18  C17  180.00   0.0  0
 DUA  CONST_26  C20  C19  C18  C17  180.00   0.0  0
 DUA  CONST_27  C26  C25  C24  C17  180.00   0.0  0
 DUA  CONST_28  C28  C29  C24  C17  180.00   0.0  0
 DUA  CONST_29  O4   C4   N3   C2   180.00   0.0  0
 DUA  CONST_30  C6   N1   C2   O2   180.00   0.0  0
 DUA  CONST_31  C1'  N1   C2   O2     0.00   0.0  0
 DUA  CONST_32  C4   N3   C2   O2   180.00   0.0  0
 DUA  CONST_33  H22  C22  C23  C18  180.00   0.0  0
 DUA  CONST_34  H20  C20  C19  C18  180.00   0.0  0
 DUA  CONST_35  H23  C23  C18  C19  180.00   0.0  0
 DUA  CONST_36  H21  C21  C20  C19  180.00   0.0  0
 DUA  CONST_37  H19  C19  C20  C21  180.00   0.0  0
 DUA  CONST_38  H26  C26  C25  C24  180.00   0.0  0
 DUA  CONST_39  H28  C28  C29  C24  180.00   0.0  0
 DUA  CONST_40  H29  C29  C24  C25  180.00   0.0  0
 DUA  CONST_41  H27  C27  C26  C25  180.00   0.0  0
 DUA  CONST_42  H25  C25  C26  C27  180.00   0.0  0
 DUA  CONST_43  H34  C34  C35  C30  180.00   0.0  0
 DUA  CONST_44  H32  C32  C31  C30  180.00   0.0  0
 DUA  CONST_45  H35  C35  C30  C31  180.00   0.0  0
 DUA  CONST_46  H33  C33  C32  C31  180.00   0.0  0
 DUA  CONST_47  H31  C31  C32  C33  180.00   0.0  0
 DUA  CONST_48  HN3  N3   C2   N1   180.00   0.0  0
 DUA  Var_01    C35  C30  C17  C18   47.96  30.0  2
 DUA  Var_02    C25  C24  C17  C18   38.74  30.0  2
 DUA  Var_03    C30  C17  C18  C19   88.73  30.0  2
 DUA  Var_04    C4'  C5'  N2   C17  169.80  30.0  3
 DUA  Var_05    C5'  N2   C17  C18  -62.79  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
 DUA  chir_01  C1'  N1   O4'  C2'  positiv
 DUA  chir_02  C3'  O1   C4'  C2'  positiv
 DUA  chir_03  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
 DUA  plan-1  N1   0.020
 DUA  plan-1  C2   0.020
 DUA  plan-1  O2   0.020
 DUA  plan-1  N3   0.020
 DUA  plan-1  C4   0.020
 DUA  plan-1  O4   0.020
 DUA  plan-1  C5   0.020
 DUA  plan-1  C6   0.020
 DUA  plan-1  C1'  0.020
 DUA  plan-1  H5   0.020
 DUA  plan-1  H6   0.020
 DUA  plan-1  HN3  0.020
 DUA  plan-2  C17  0.020
 DUA  plan-2  C18  0.020
 DUA  plan-2  C19  0.020
 DUA  plan-2  C20  0.020
 DUA  plan-2  C21  0.020
 DUA  plan-2  C22  0.020
 DUA  plan-2  C23  0.020
 DUA  plan-2  H19  0.020
 DUA  plan-2  H20  0.020
 DUA  plan-2  H21  0.020
 DUA  plan-2  H22  0.020
 DUA  plan-2  H23  0.020
 DUA  plan-3  C17  0.020
 DUA  plan-3  C24  0.020
 DUA  plan-3  C25  0.020
 DUA  plan-3  C26  0.020
 DUA  plan-3  C27  0.020
 DUA  plan-3  C28  0.020
 DUA  plan-3  C29  0.020
 DUA  plan-3  H25  0.020
 DUA  plan-3  H26  0.020
 DUA  plan-3  H27  0.020
 DUA  plan-3  H28  0.020
 DUA  plan-3  H29  0.020
 DUA  plan-4  C17  0.020
 DUA  plan-4  C30  0.020
 DUA  plan-4  C31  0.020
 DUA  plan-4  C32  0.020
 DUA  plan-4  C33  0.020
 DUA  plan-4  C34  0.020
 DUA  plan-4  C35  0.020
 DUA  plan-4  H31  0.020
 DUA  plan-4  H32  0.020
 DUA  plan-4  H33  0.020
 DUA  plan-4  H34  0.020
 DUA  plan-4  H35  0.020

