# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 07:56:59 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: (2S,3S,4R,5R,2'S,3'S,4'R,5'R)-2,2'-(disulfanediyldimethanediyl)bis[5-(6-amino-9H-purin-9-yl)tetrahydrofuran-3,4-diol] (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSSC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
#
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
 DTA  DTA  '(2S,3S,4R,5R,2'S,3'S,4'R,5'R)-2,2'-(disulfanediyldimethanediyl)bis[5-(6-amino-9H-purin-9-yl)tetrahydrofuran-3,4-diol] (non-preferred name)'  ligand  62  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 PERFECT
;

data_comp_DTA
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
 DTA  N62   N  NH2   0  -0.815   5.5507  -1.3421  -6.7488
 DTA  C62   C  CR6   0   0.462   6.4573  -1.8972  -5.9433
 DTA  N12   N  N     0  -0.474   7.4665  -2.5967  -6.4729
 DTA  C22   C  CR16  0   0.041   8.3760  -3.1359  -5.6651
 DTA  N32   N  N     0  -0.461   8.4414  -3.0794  -4.3465
 DTA  C42   C  CR56  0   0.494   7.4317  -2.3781  -3.8327
 DTA  C52   C  CR56  0   0.008   6.4077  -1.7708  -4.5424
 DTA  N72   N  N     0  -0.456   5.5235  -1.1609  -3.6938
 DTA  C82   C  CR15  0   0.109   6.0025  -1.3912  -2.5058
 DTA  N92   N  NR5   0  -0.544   7.1678  -2.1096  -2.5203
 DTA  C1'   C  CR15  0   0.162   7.9298  -2.5940  -1.3674
 DTA  O4'   O  O     0  -0.491   7.3565  -2.0848  -0.2061
 DTA  C2'   C  CR15  0  -0.054   9.3773  -2.0859  -1.3834
 DTA  O2'   O  OH1   0  -0.658  10.1683  -2.8556  -0.5247
 DTA  C3'   C  CR15  0   0.016   9.1922  -0.7066  -0.7611
 DTA  O3'   O  OH1   0  -0.652  10.3831  -0.1973  -0.2494
 DTA  C4'   C  CR15  0   0.022   8.1088  -0.9787   0.2975
 DTA  C5'   C  CH2   0  -0.584   7.2064   0.2146   0.5348
 DTA  S5'   S  S2    0  -0.029   5.7587  -0.2895   1.5233
 DTA  S5R   S  S2    0  -0.036   4.8263   1.5081   1.8313
 DTA  C5R   C  CH2   0  -0.582   3.8429   1.6688   0.3029
 DTA  C4R   C  CH1   0   0.050   3.1842   3.0300   0.2527
 DTA  O4R   O  O2    0  -0.484   4.1791   4.0418   0.2670
 DTA  C3R   C  CH1   0  -0.035   2.3865   3.2427  -1.0365
 DTA  O3R   O  OH1   0  -0.660   1.0599   2.8282  -0.8520
 DTA  C2R   C  CH1   0  -0.042   2.5223   4.7563  -1.2559
 DTA  O2R   O  OH1   0  -0.668   1.5615   5.4514  -0.5073
 DTA  C1R   C  CH1   0   0.179   3.8900   5.0679  -0.6397
 DTA  N91   N  NR5   0  -0.539   4.9736   5.2018  -1.5919
 DTA  C81   C  CR15  0   0.114   5.7089   6.3440  -1.7648
 DTA  N71   N  N     0  -0.452   6.6527   6.2316  -2.6484
 DTA  C51   C  CR56  0  -0.005   6.5482   4.9366  -3.0855
 DTA  C41   C  CR56  0   0.504   5.5135   4.2741  -2.4418
 DTA  N31   N  N     0  -0.461   5.1550   3.0074  -2.6431
 DTA  C21   C  CR16  0   0.032   5.9073   2.4131  -3.5533
 DTA  N11   N  N     0  -0.472   6.9251   2.9220  -4.2412
 DTA  C61   C  CR6   0   0.458   7.2789   4.1944  -4.0321
 DTA  N61   N  NH2   0  -0.817   8.3007   4.7088  -4.7172
 DTA  H621  H  HNH2  0   0.410   4.7418  -0.8785  -6.3739
 DTA  H622  H  HNH2  0   0.404   5.5765  -1.5222  -7.7378
 DTA  H22   H  HCR6  0   0.253   9.1639  -3.6945  -6.1586
 DTA  H82   H  HCR5  0   0.284   5.5372  -1.0776  -1.5839
 DTA  H1'   H  HCR5  0   0.295   7.8723  -3.6856  -1.3606
 DTA  H2'   H  HCR5  0   0.275   9.7895  -2.0353  -2.3954
 DTA  HO2'  H  HOH1  0   0.464  10.3995  -3.6776  -0.9688
 DTA  H3'   H  HCR5  0   0.238   8.7765  -0.0466  -1.5355
 DTA  HO3'  H  HOH1  0   0.463  10.3059   0.7590  -0.1871
 DTA  H4'   H  HCR5  0   0.264   8.5748  -1.2784   1.2419
 DTA  H5'1  H  HCH2  0   0.255   6.8648   0.6454  -0.4089
 DTA  H5'2  H  HCH2  0   0.303   7.7612   0.9799   1.0785
 DTA  H5R1  H  HCH2  0   0.280   4.4987   1.5531  -0.5600
 DTA  H5R2  H  HCH2  0   0.288   3.0785   0.8919   0.2835
 DTA  H4R   H  HCH1  0   0.251   2.5173   3.1579   1.1161
 DTA  H3R   H  HCH1  0   0.266   2.8680   2.7145  -1.8630
 DTA  HO3R  H  HOH1  0   0.470   0.6808   2.6103  -1.7093
 DTA  H2R   H  HCH1  0   0.254   2.4832   5.0307  -2.3173
 DTA  HO2R  H  HOH1  0   0.451   0.7673   4.9019  -0.4784
 DTA  H1R   H  HCH1  0   0.275   3.8456   6.0316  -0.1244
 DTA  H81   H  HCR5  0   0.301   5.4879   7.2354  -1.1956
 DTA  H21   H  HCR6  0   0.260   5.6651   1.3777  -3.7692
 DTA  H611  H  HNH2  0   0.411   8.5755   5.6683  -4.6026
 DTA  H612  H  HNH2  0   0.404   8.7816   4.1520  -5.4024

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
 DTA  N62  C62   single    1.334  0.020  1.334
 DTA  N62  H621  single    0.860  0.020  1.020
 DTA  N62  H622  single    0.860  0.020  1.020
 DTA  C62  C52   aromatic  1.407  0.020  1.407
 DTA  C62  N12   aromatic  1.337  0.020  1.337
 DTA  N12  C22   aromatic  1.331  0.020  1.331
 DTA  C22  N32   aromatic  1.321  0.020  1.321
 DTA  C22  H22   single    0.930  0.020  1.080
 DTA  N32  C42   aromatic  1.332  0.020  1.332
 DTA  C42  C52   aromatic  1.386  0.020  1.386
 DTA  C42  N92   aromatic  1.365  0.020  1.365
 DTA  C52  N72   aromatic  1.369  0.020  1.369
 DTA  N72  C82   aromatic  1.301  0.020  1.301
 DTA  C82  N92   aromatic  1.369  0.020  1.369
 DTA  C82  H82   single    0.930  0.020  1.080
 DTA  N92  C1'   single    1.464  0.020  1.464
 DTA  C1'  C2'   single    1.534  0.020  1.534
 DTA  C1'  O4'   single    1.392  0.020  1.392
 DTA  C1'  H1'   single    0.970  0.020  1.090
 DTA  O4'  C4'   single    1.429  0.020  1.429
 DTA  C2'  O2'   single    1.398  0.020  1.398
 DTA  C2'  C3'   single    1.524  0.020  1.524
 DTA  C2'  H2'   single    0.970  0.020  1.090
 DTA  O2'  HO2'  single    0.850  0.020  0.980
 DTA  C3'  O3'   single    1.393  0.020  1.393
 DTA  C3'  C4'   single    1.539  0.020  1.539
 DTA  C3'  H3'   single    0.970  0.020  1.090
 DTA  O3'  HO3'  single    0.850  0.020  0.980
 DTA  C4'  C5'   single    1.515  0.020  1.515
 DTA  C4'  H4'   single    0.970  0.020  1.090
 DTA  C5'  S5'   single    1.824  0.020  1.824
 DTA  C5'  H5'1  single    0.970  0.020  1.090
 DTA  C5'  H5'2  single    0.970  0.020  1.090
 DTA  S5'  S5R   single    2.048  0.020  2.048
 DTA  S5R  C5R   single    1.824  0.020  1.824
 DTA  C5R  C4R   single    1.513  0.020  1.513
 DTA  C5R  H5R1  single    0.970  0.020  1.090
 DTA  C5R  H5R2  single    0.970  0.020  1.090
 DTA  C4R  O4R   single    1.419  0.020  1.419
 DTA  C4R  C3R   single    1.531  0.020  1.531
 DTA  C4R  H4R   single    0.970  0.020  1.090
 DTA  O4R  C1R   single    1.400  0.020  1.400
 DTA  C3R  C2R   single    1.535  0.020  1.535
 DTA  C3R  O3R   single    1.402  0.020  1.402
 DTA  C3R  H3R   single    0.970  0.020  1.090
 DTA  O3R  HO3R  single    0.850  0.020  0.980
 DTA  C2R  C1R   single    1.532  0.020  1.532
 DTA  C2R  O2R   single    1.402  0.020  1.402
 DTA  C2R  H2R   single    0.970  0.020  1.090
 DTA  O2R  HO2R  single    0.850  0.020  0.980
 DTA  C1R  N91   single    1.449  0.020  1.449
 DTA  C1R  H1R   single    0.970  0.020  1.090
 DTA  N91  C81   aromatic  1.369  0.020  1.369
 DTA  N91  C41   aromatic  1.369  0.020  1.369
 DTA  C81  N71   aromatic  1.298  0.020  1.298
 DTA  C81  H81   single    0.930  0.020  1.080
 DTA  N71  C51   aromatic  1.371  0.020  1.371
 DTA  C51  C61   aromatic  1.407  0.020  1.407
 DTA  C51  C41   aromatic  1.387  0.020  1.387
 DTA  C41  N31   aromatic  1.332  0.020  1.332
 DTA  N31  C21   aromatic  1.322  0.020  1.322
 DTA  C21  N11   aromatic  1.330  0.020  1.330
 DTA  C21  H21   single    0.930  0.020  1.080
 DTA  N11  C61   aromatic  1.337  0.020  1.337
 DTA  C61  N61   single    1.333  0.020  1.333
 DTA  N61  H611  single    0.860  0.020  1.020
 DTA  N61  H612  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
 DTA  H622  N62  H621  118.05  3.000
 DTA  H622  N62  C62   120.13  3.000
 DTA  H621  N62  C62   120.92  3.000
 DTA  C52   C62  N12   117.89  3.000
 DTA  N12   C62  N62   119.44  3.000
 DTA  C52   C62  N62   122.67  3.000
 DTA  C22   N12  C62   119.17  3.000
 DTA  H22   C22  N32   116.11  3.000
 DTA  H22   C22  N12   115.41  3.000
 DTA  N32   C22  N12   128.48  3.000
 DTA  C42   N32  C22   111.70  3.000
 DTA  N92   C42  C52   105.26  3.000
 DTA  N92   C42  N32   128.36  3.000
 DTA  C52   C42  N32   126.37  3.000
 DTA  N72   C52  C42   110.79  3.000
 DTA  N72   C52  C62   132.83  3.000
 DTA  C42   C52  C62   116.38  3.000
 DTA  C82   N72  C52   104.43  3.000
 DTA  H82   C82  N92   121.91  3.000
 DTA  H82   C82  N72   124.72  3.000
 DTA  N92   C82  N72   113.36  3.000
 DTA  C1'   N92  C82   127.45  3.000
 DTA  C1'   N92  C42   126.24  3.000
 DTA  C82   N92  C42   106.14  3.000
 DTA  H1'   C1'  C2'   112.36  3.000
 DTA  H1'   C1'  O4'   109.79  3.000
 DTA  C2'   C1'  O4'   106.03  3.000
 DTA  H1'   C1'  N92   107.93  3.000
 DTA  O4'   C1'  N92   108.76  3.000
 DTA  C2'   C1'  N92   111.91  3.000
 DTA  C4'   O4'  C1'   111.12  3.000
 DTA  H2'   C2'  C3'   112.43  3.000
 DTA  H2'   C2'  O2'   112.36  3.000
 DTA  C3'   C2'  O2'   108.42  3.000
 DTA  H2'   C2'  C1'   112.37  3.000
 DTA  C3'   C2'  C1'   100.42  3.000
 DTA  O2'   C2'  C1'   110.18  3.000
 DTA  HO2'  O2'  C2'   108.82  3.000
 DTA  H3'   C3'  C4'   108.94  3.000
 DTA  H3'   C3'  O3'   111.26  3.000
 DTA  C4'   C3'  O3'   114.45  3.000
 DTA  H3'   C3'  C2'   107.55  3.000
 DTA  C4'   C3'  C2'   101.91  3.000
 DTA  O3'   C3'  C2'   112.16  3.000
 DTA  HO3'  O3'  C3'   108.60  3.000
 DTA  H4'   C4'  C5'   109.51  3.000
 DTA  H4'   C4'  C3'   110.00  3.000
 DTA  C5'   C4'  C3'   112.82  3.000
 DTA  H4'   C4'  O4'   108.43  3.000
 DTA  C5'   C4'  O4'   110.57  3.000
 DTA  C3'   C4'  O4'   105.37  3.000
 DTA  H5'2  C5'  H5'1  108.25  3.000
 DTA  H5'2  C5'  S5'   109.12  3.000
 DTA  H5'1  C5'  S5'   109.21  3.000
 DTA  H5'2  C5'  C4'   109.14  3.000
 DTA  H5'1  C5'  C4'   111.21  3.000
 DTA  S5'   C5'  C4'   109.87  3.000
 DTA  S5R   S5'  C5'   101.55  3.000
 DTA  C5R   S5R  S5'   101.34  3.000
 DTA  H5R2  C5R  H5R1  109.40  3.000
 DTA  H5R2  C5R  C4R   109.59  3.000
 DTA  H5R1  C5R  C4R   109.34  3.000
 DTA  H5R2  C5R  S5R   109.27  3.000
 DTA  H5R1  C5R  S5R   109.24  3.000
 DTA  C4R   C5R  S5R   109.98  3.000
 DTA  H4R   C4R  C3R   109.23  3.000
 DTA  H4R   C4R  O4R   109.56  3.000
 DTA  C3R   C4R  O4R   105.95  3.000
 DTA  H4R   C4R  C5R   110.06  3.000
 DTA  C3R   C4R  C5R   112.32  3.000
 DTA  O4R   C4R  C5R   109.63  3.000
 DTA  C1R   O4R  C4R   111.80  3.000
 DTA  H3R   C3R  C2R   109.24  3.000
 DTA  H3R   C3R  O3R   111.94  3.000
 DTA  C2R   C3R  O3R   113.20  3.000
 DTA  H3R   C3R  C4R   109.89  3.000
 DTA  O3R   C3R  C4R   109.94  3.000
 DTA  C2R   C3R  C4R   102.19  3.000
 DTA  HO3R  O3R  C3R   108.81  3.000
 DTA  H2R   C2R  C1R   111.72  3.000
 DTA  H2R   C2R  O2R   111.60  3.000
 DTA  C1R   C2R  O2R   107.22  3.000
 DTA  H2R   C2R  C3R   112.44  3.000
 DTA  O2R   C2R  C3R   110.59  3.000
 DTA  C1R   C2R  C3R   102.83  3.000
 DTA  HO2R  O2R  C2R   107.29  3.000
 DTA  H1R   C1R  N91   104.99  3.000
 DTA  H1R   C1R  C2R   109.42  3.000
 DTA  N91   C1R  C2R   114.97  3.000
 DTA  H1R   C1R  O4R   110.43  3.000
 DTA  N91   C1R  O4R   109.82  3.000
 DTA  C2R   C1R  O4R   107.21  3.000
 DTA  C41   N91  C81   105.97  3.000
 DTA  C41   N91  C1R   129.82  3.000
 DTA  C81   N91  C1R   124.17  3.000
 DTA  H81   C81  N71   125.37  3.000
 DTA  H81   C81  N91   120.78  3.000
 DTA  N71   C81  N91   113.84  3.000
 DTA  C51   N71  C81   104.09  3.000
 DTA  C61   C51  C41   116.59  3.000
 DTA  C41   C51  N71   111.11  3.000
 DTA  C61   C51  N71   132.30  3.000
 DTA  N31   C41  C51   125.80  3.000
 DTA  N31   C41  N91   129.21  3.000
 DTA  C51   C41  N91   104.99  3.000
 DTA  C21   N31  C41   112.24  3.000
 DTA  H21   C21  N11   115.67  3.000
 DTA  H21   C21  N31   116.04  3.000
 DTA  N11   C21  N31   128.29  3.000
 DTA  C61   N11  C21   119.07  3.000
 DTA  N61   C61  N11   119.31  3.000
 DTA  N61   C61  C51   122.68  3.000
 DTA  N11   C61  C51   118.01  3.000
 DTA  H612  N61  H611  118.41  3.000
 DTA  H612  N61  C61   120.21  3.000
 DTA  H611  N61  C61   121.30  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
 DTA  CONST_01  N32   C42  C52  C62     0.00   0.0  0
 DTA  CONST_02  N92   C42  C52  C62   180.00   0.0  0
 DTA  CONST_03  C82   N72  C52  C62   180.00   0.0  0
 DTA  CONST_04  N32   C22  N12  C62     0.00   0.0  0
 DTA  CONST_05  C42   C52  C62  N12     0.00   0.0  0
 DTA  CONST_06  N72   C52  C62  N12   180.00   0.0  0
 DTA  CONST_07  C42   N32  C22  N12     0.00   0.0  0
 DTA  CONST_08  C52   C62  N12  C22     0.00   0.0  0
 DTA  CONST_09  C52   C42  N32  C22     0.00   0.0  0
 DTA  CONST_10  N92   C42  N32  C22   180.00   0.0  0
 DTA  CONST_11  N72   C52  C42  N32   180.00   0.0  0
 DTA  CONST_12  C82   N92  C42  N32   180.00   0.0  0
 DTA  CONST_13  C82   N72  C52  C42     0.00   0.0  0
 DTA  CONST_14  N72   C82  N92  C42     0.00   0.0  0
 DTA  CONST_15  C82   N92  C42  C52     0.00   0.0  0
 DTA  CONST_16  N92   C82  N72  C52     0.00   0.0  0
 DTA  CONST_17  N92   C42  C52  N72     0.00   0.0  0
 DTA  CONST_18  C51   N71  C81  N91     0.00   0.0  0
 DTA  CONST_19  N71   C51  C41  N91     0.00   0.0  0
 DTA  CONST_20  C61   C51  C41  N91   180.00   0.0  0
 DTA  CONST_21  C21   N31  C41  N91   180.00   0.0  0
 DTA  CONST_22  C51   C41  N91  C81     0.00   0.0  0
 DTA  CONST_23  N31   C41  N91  C81   180.00   0.0  0
 DTA  CONST_24  C61   C51  N71  C81   180.00   0.0  0
 DTA  CONST_25  C41   C51  N71  C81     0.00   0.0  0
 DTA  CONST_26  C41   N91  C81  N71     0.00   0.0  0
 DTA  CONST_27  N11   C61  C51  N71   180.00   0.0  0
 DTA  CONST_28  N31   C41  C51  N71   180.00   0.0  0
 DTA  CONST_29  C21   N11  C61  C51     0.00   0.0  0
 DTA  CONST_30  C21   N31  C41  C51     0.00   0.0  0
 DTA  CONST_31  N11   C61  C51  C41     0.00   0.0  0
 DTA  CONST_32  N11   C21  N31  C41     0.00   0.0  0
 DTA  CONST_33  C61   C51  C41  N31     0.00   0.0  0
 DTA  CONST_34  C61   N11  C21  N31     0.00   0.0  0
 DTA  CONST_35  C1'   N92  C42  N32     0.00   0.0  0
 DTA  CONST_36  C1'   N92  C42  C52   180.00   0.0  0
 DTA  CONST_37  C1'   N92  C82  N72   180.00   0.0  0
 DTA  CONST_38  N71   C81  N91  C1R   180.00   0.0  0
 DTA  CONST_39  C51   C41  N91  C1R   180.00   0.0  0
 DTA  CONST_40  N31   C41  N91  C1R     0.00   0.0  0
 DTA  CONST_41  C42   C52  C62  N62   180.00   0.0  0
 DTA  CONST_42  N72   C52  C62  N62     0.00   0.0  0
 DTA  CONST_43  C22   N12  C62  N62   180.00   0.0  0
 DTA  CONST_44  N61   C61  C51  N71     0.00   0.0  0
 DTA  CONST_45  N61   C61  C51  C41   180.00   0.0  0
 DTA  CONST_46  N61   C61  N11  C21   180.00   0.0  0
 DTA  CONST_47  H22   C22  N12  C62   180.00   0.0  0
 DTA  CONST_48  H82   C82  N92  C42   180.00   0.0  0
 DTA  CONST_49  H81   C81  N91  C1R     0.00   0.0  0
 DTA  CONST_50  H21   C21  N31  C41   180.00   0.0  0
 DTA  CONST_51  H621  N62  C62  N12   180.00   0.0  0
 DTA  CONST_52  H622  N62  C62  N12     0.00   0.0  0
 DTA  CONST_53  H611  N61  C61  C51     0.00   0.0  0
 DTA  CONST_54  H612  N61  C61  C51   180.00   0.0  0
 DTA  Var_01    C4R   C5R  S5R  S5'  -173.48  30.0  3
 DTA  Var_02    H5'1  C5'  S5'  S5R   -62.69  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
 DTA  chir_01  C1'  N92  C2'  O4'  negativ
 DTA  chir_02  C2'  O2'  C3'  C1'  positiv
 DTA  chir_03  C3'  O3'  C4'  C2'  positiv
 DTA  chir_04  C4'  O4'  C3'  C5'  negativ
 DTA  chir_05  C4R  O4R  C5R  C3R  positiv
 DTA  chir_06  C3R  O3R  C4R  C2R  positiv
 DTA  chir_07  C2R  O2R  C3R  C1R  positiv
 DTA  chir_08  C1R  O4R  N91  C2R  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
 DTA  plan-1  N62   0.020
 DTA  plan-1  C62   0.020
 DTA  plan-1  H621  0.020
 DTA  plan-1  H622  0.020
 DTA  plan-2  N62   0.020
 DTA  plan-2  C62   0.020
 DTA  plan-2  N12   0.020
 DTA  plan-2  C22   0.020
 DTA  plan-2  N32   0.020
 DTA  plan-2  C42   0.020
 DTA  plan-2  C52   0.020
 DTA  plan-2  N72   0.020
 DTA  plan-2  C82   0.020
 DTA  plan-2  N92   0.020
 DTA  plan-2  C1'   0.020
 DTA  plan-2  H22   0.020
 DTA  plan-2  H82   0.020
 DTA  plan-3  C1R   0.020
 DTA  plan-3  N91   0.020
 DTA  plan-3  C81   0.020
 DTA  plan-3  N71   0.020
 DTA  plan-3  C51   0.020
 DTA  plan-3  C41   0.020
 DTA  plan-3  N31   0.020
 DTA  plan-3  C21   0.020
 DTA  plan-3  N11   0.020
 DTA  plan-3  C61   0.020
 DTA  plan-3  N61   0.020
 DTA  plan-3  H81   0.020
 DTA  plan-3  H21   0.020
 DTA  plan-4  C61   0.020
 DTA  plan-4  N61   0.020
 DTA  plan-4  H611  0.020
 DTA  plan-4  H612  0.020

