# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 15:29:05 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: 1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(O)=O)[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
 DND  DND  '1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid'  ligand  68  44  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DND
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
 DND  PN   P  P      0   1.351    1.5704  -0.9895  -0.1194
 DND  O11  O  O      0  -0.786    0.7766  -1.7787  -1.1074
 DND  O12  O  OP    -1  -0.773    2.7479  -1.6156   0.5694
 DND  O3P  O  O2     0  -0.729    0.6112  -0.2459   0.9816
 DND  O5D  O  O2     0  -0.618    2.0480   0.4362  -0.7977
 DND  C5D  C  CH2    0  -0.158    2.9634   0.3748  -1.8652
 DND  C4D  C  CR15   0  -0.044    3.8875   1.5726  -1.7804
 DND  O4D  O  O      0  -0.485    4.5911   1.5868  -0.5229
 DND  C3D  C  CR15   0  -0.036    4.9682   1.5664  -2.8509
 DND  O3D  O  OH1    0  -0.664    5.3429   2.8909  -3.1168
 DND  C2D  C  CR15   0  -0.034    6.0931   0.8105  -2.1365
 DND  O2D  O  OH1    0  -0.649    7.3784   1.0712  -2.6058
 DND  C1D  C  CR15   0   0.205    5.9347   1.3455  -0.7119
 DND  N1N  N  NR6    1  -0.451    6.4276   0.3633   0.2859
 DND  C6N  C  CR16   0   0.046    5.6125  -0.5690   0.7994
 DND  C5N  C  CR16   0  -0.356    6.1208  -1.5155   1.6589
 DND  C4N  C  CR16   0  -0.115    7.4686  -1.4995   1.9803
 DND  C3N  C  CR6    0  -0.221    8.2987  -0.5254   1.4377
 DND  C2N  C  CR16   0   0.077    7.7340   0.4003   0.5888
 DND  C7N  C  C      0   0.430    9.7929  -0.4533   1.7590
 DND  O7N  O  O      0  -0.572   10.4185   0.4613   1.2003
 DND  O8N  O  OC    -1  -0.570   10.2121  -1.3180   2.5422
 DND  PA   P  P      0   1.361   -0.6148  -0.9529   1.8080
 DND  O13  O  O      0  -0.798   -0.3708  -2.4185   1.9785
 DND  O14  O  OP    -1  -0.782   -0.8798  -0.0810   2.9948
 DND  O5B  O  O2     0  -0.613   -1.7808  -0.7103   0.6708
 DND  C5B  C  CH2    0  -0.183   -3.0172  -1.3688   0.8130
 DND  C4B  C  CH1    0   0.006   -3.9816  -0.6288   1.7151
 DND  O4B  O  O2     0  -0.496   -4.2257   0.6886   1.2169
 DND  C3B  C  CH1    0  -0.036   -5.3563  -1.2874   1.7785
 DND  O3B  O  OH1    0  -0.656   -5.3776  -2.2756   2.7687
 DND  C2B  C  CH1    0  -0.041   -6.2656  -0.0905   2.0758
 DND  O2B  O  OH1    0  -0.664   -6.1854   0.2833   3.4233
 DND  C1B  C  CH1    0   0.177   -5.5817   1.0016   1.2571
 DND  N9A  N  NR5    0  -0.538   -6.1022   1.0487  -0.1085
 DND  C4A  C  CR56   0   0.486   -7.3413   1.4954  -0.4618
 DND  N3A  N  N      0  -0.459   -8.3162   1.9317   0.3346
 DND  C2A  C  CR16   0   0.038   -9.3843   2.2913  -0.3556
 DND  N1A  N  N      0  -0.474   -9.5666   2.2610  -1.6735
 DND  C6A  C  CR6    0   0.456   -8.5773   1.8217  -2.4595
 DND  C5A  C  CR56   0  -0.002   -7.3808   1.4082  -1.8445
 DND  N7A  N  N      0  -0.452   -6.1951   0.9299  -2.3346
 DND  C8A  C  CR15   0   0.100   -5.4628   0.7343  -1.2758
 DND  N6A  N  NH2    0  -0.816   -8.7592   1.7854  -3.7804
 DND  H2   H  HCH2   0   0.211    3.5466  -0.5545  -1.8583
 DND  H3   H  HCH2   0   0.240    2.4405   0.4123  -2.8272
 DND  H4   H  HCR5   0   0.275    3.2923   2.4880  -1.8324
 DND  H5   H  HCR5   0   0.262    4.6422   1.0409  -3.7577
 DND  H6   H  HOH1   0   0.453    6.1864   2.8780  -3.5841
 DND  H7   H  HCR5   0   0.266    5.8675  -0.2636  -2.1490
 DND  H8   H  HOH1   0   0.475    7.6060   0.4203  -3.2771
 DND  H9   H  HCR5   0   0.288    6.5372   2.2466  -0.5566
 DND  H10  H  HCR6   0   0.370    4.5622  -0.5634   0.5342
 DND  H11  H  HCR6   0   0.303    5.4492  -2.2557   2.0679
 DND  H12  H  HCR6   0   0.295    7.8811  -2.2382   2.6538
 DND  H13  H  HCR6   0   0.333    8.3192   1.1928   0.1457
 DND  H16  H  HCH2   0   0.223   -3.4505  -1.4712  -0.1869
 DND  H17  H  HCH2   0   0.228   -2.8938  -2.3835   1.2081
 DND  H18  H  HCH1   0   0.248   -3.5604  -0.5519   2.7232
 DND  H19  H  HCH1   0   0.242   -5.6196  -1.6976   0.7939
 DND  H20  H  HOH1   0   0.469   -6.1024  -2.8829   2.5884
 DND  H21  H  HCH1   0   0.260   -7.3016  -0.2595   1.7599
 DND  H22  H  HOH1   0   0.452   -6.1776  -0.5228   3.9540
 DND  H23  H  HCH1   0   0.284   -5.7349   1.9913   1.6963
 DND  H24  H  HCR6   0   0.252  -10.2247   2.6610   0.2222
 DND  H25  H  HCR5   0   0.296   -4.4462   0.3761  -1.2915
 DND  H26  H  HNH2   0   0.403   -9.6094   2.1384  -4.1845
 DND  H27  H  HNH2   0   0.411   -8.0152   1.5140  -4.3990

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
 DND  O13  PA   deloc     1.496  0.020  1.496
 DND  O14  PA   deloc     1.496  0.020  1.496
 DND  PA   O3P  single    1.639  0.020  1.639
 DND  PA   O5B  single    1.647  0.020  1.647
 DND  O11  PN   deloc     1.493  0.020  1.493
 DND  O3P  PN   single    1.639  0.020  1.639
 DND  O5B  C5B  single    1.408  0.020  1.408
 DND  PN   O12  deloc     1.501  0.020  1.501
 DND  PN   O5D  single    1.649  0.020  1.649
 DND  C5B  C4B  single    1.514  0.020  1.514
 DND  N7A  C8A  aromatic  1.302  0.020  1.302
 DND  N7A  C5A  aromatic  1.369  0.020  1.369
 DND  C8A  N9A  aromatic  1.368  0.020  1.368
 DND  N6A  C6A  single    1.334  0.020  1.334
 DND  O5D  C5D  single    1.408  0.020  1.408
 DND  C5A  C6A  aromatic  1.407  0.020  1.407
 DND  C5A  C4A  aromatic  1.386  0.020  1.386
 DND  O4B  C4B  single    1.429  0.020  1.429
 DND  O4B  C1B  single    1.392  0.020  1.392
 DND  C6A  N1A  aromatic  1.338  0.020  1.338
 DND  C4B  C3B  single    1.526  0.020  1.526
 DND  N9A  C4A  aromatic  1.364  0.020  1.364
 DND  N9A  C1B  single    1.462  0.020  1.462
 DND  C5D  C4D  single    1.515  0.020  1.515
 DND  C3D  O3D  single    1.402  0.020  1.402
 DND  C3D  C4D  single    1.521  0.020  1.521
 DND  C3D  C2D  single    1.532  0.020  1.532
 DND  C4A  N3A  aromatic  1.332  0.020  1.332
 DND  C1B  C2B  single    1.527  0.020  1.527
 DND  N1A  C2A  aromatic  1.331  0.020  1.331
 DND  C4D  O4D  single    1.441  0.020  1.441
 DND  C2B  C3B  single    1.532  0.020  1.532
 DND  C2B  O2B  single    1.401  0.020  1.401
 DND  C2D  O2D  single    1.393  0.020  1.393
 DND  C2D  C1D  single    1.530  0.020  1.530
 DND  C3B  O3B  single    1.399  0.020  1.399
 DND  N3A  C2A  aromatic  1.321  0.020  1.321
 DND  O4D  C1D  single    1.378  0.020  1.378
 DND  C1D  N1N  single    1.484  0.020  1.484
 DND  C6N  N1N  aromatic  1.341  0.020  1.341
 DND  C6N  C5N  aromatic  1.376  0.020  1.376
 DND  N1N  C2N  aromatic  1.342  0.020  1.342
 DND  C5N  C4N  aromatic  1.386  0.020  1.386
 DND  C2N  C3N  aromatic  1.377  0.020  1.377
 DND  C4N  C3N  aromatic  1.390  0.020  1.390
 DND  C3N  C7N  single    1.530  0.020  1.530
 DND  C7N  O7N  deloc     1.241  0.020  1.241
 DND  C7N  O8N  deloc     1.240  0.020  1.240
 DND  C5D  H2   single    0.970  0.020  1.090
 DND  C5D  H3   single    0.970  0.020  1.090
 DND  C4D  H4   single    0.970  0.020  1.090
 DND  C3D  H5   single    0.970  0.020  1.090
 DND  O3D  H6   single    0.850  0.020  0.980
 DND  C2D  H7   single    0.970  0.020  1.090
 DND  O2D  H8   single    0.850  0.020  0.980
 DND  C1D  H9   single    0.970  0.020  1.090
 DND  C6N  H10  single    0.930  0.020  1.080
 DND  C5N  H11  single    0.930  0.020  1.080
 DND  C4N  H12  single    0.930  0.020  1.080
 DND  C2N  H13  single    0.930  0.020  1.080
 DND  C5B  H16  single    0.970  0.020  1.090
 DND  C5B  H17  single    0.970  0.020  1.090
 DND  C4B  H18  single    0.970  0.020  1.090
 DND  C3B  H19  single    0.970  0.020  1.090
 DND  O3B  H20  single    0.850  0.020  0.980
 DND  C2B  H21  single    0.970  0.020  1.090
 DND  O2B  H22  single    0.850  0.020  0.980
 DND  C1B  H23  single    0.970  0.020  1.090
 DND  C2A  H24  single    0.930  0.020  1.080
 DND  C8A  H25  single    0.930  0.020  1.080
 DND  N6A  H26  single    0.860  0.020  1.020
 DND  N6A  H27  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
 DND  O5D  PN   O3P   93.07  3.000
 DND  O5D  PN   O12  108.79  3.000
 DND  O3P  PN   O12  109.89  3.000
 DND  O5D  PN   O11  109.80  3.000
 DND  O12  PN   O11  120.02  3.000
 DND  O3P  PN   O11  111.91  3.000
 DND  PA   O3P  PN   125.52  3.000
 DND  C5D  O5D  PN   117.55  3.000
 DND  H3   C5D  H2   106.76  3.000
 DND  H3   C5D  C4D  108.25  3.000
 DND  H2   C5D  C4D  110.18  3.000
 DND  H3   C5D  O5D  110.74  3.000
 DND  H2   C5D  O5D  112.20  3.000
 DND  C4D  C5D  O5D  108.64  3.000
 DND  H4   C4D  C3D  110.90  3.000
 DND  H4   C4D  O4D  107.40  3.000
 DND  C3D  C4D  O4D  105.50  3.000
 DND  H4   C4D  C5D  109.11  3.000
 DND  O4D  C4D  C5D  110.76  3.000
 DND  C3D  C4D  C5D  113.00  3.000
 DND  C1D  O4D  C4D  110.77  3.000
 DND  H5   C3D  C2D  111.54  3.000
 DND  H5   C3D  O3D  112.02  3.000
 DND  C2D  C3D  O3D  111.00  3.000
 DND  H5   C3D  C4D  111.86  3.000
 DND  C2D  C3D  C4D  101.27  3.000
 DND  O3D  C3D  C4D  108.64  3.000
 DND  H6   O3D  C3D  108.25  3.000
 DND  H7   C2D  C1D  109.36  3.000
 DND  H7   C2D  O2D  111.66  3.000
 DND  C1D  C2D  O2D  110.11  3.000
 DND  H7   C2D  C3D  109.06  3.000
 DND  C1D  C2D  C3D  100.70  3.000
 DND  O2D  C2D  C3D  115.34  3.000
 DND  H8   O2D  C2D  109.07  3.000
 DND  H9   C1D  N1N  105.46  3.000
 DND  H9   C1D  C2D  111.27  3.000
 DND  N1N  C1D  C2D  111.10  3.000
 DND  H9   C1D  O4D  111.90  3.000
 DND  N1N  C1D  O4D  110.33  3.000
 DND  C2D  C1D  O4D  106.85  3.000
 DND  C2N  N1N  C6N  121.66  3.000
 DND  C2N  N1N  C1D  117.19  3.000
 DND  C6N  N1N  C1D  121.04  3.000
 DND  H10  C6N  C5N  120.97  3.000
 DND  H10  C6N  N1N  119.48  3.000
 DND  C5N  C6N  N1N  119.54  3.000
 DND  H11  C5N  C4N  121.67  3.000
 DND  H11  C5N  C6N  118.58  3.000
 DND  C4N  C5N  C6N  119.75  3.000
 DND  H12  C4N  C3N  119.60  3.000
 DND  H12  C4N  C5N  120.50  3.000
 DND  C3N  C4N  C5N  119.90  3.000
 DND  C7N  C3N  C2N  119.88  3.000
 DND  C7N  C3N  C4N  122.29  3.000
 DND  C2N  C3N  C4N  117.83  3.000
 DND  H13  C2N  C3N  121.60  3.000
 DND  H13  C2N  N1N  117.07  3.000
 DND  C3N  C2N  N1N  121.32  3.000
 DND  O8N  C7N  O7N  128.90  3.000
 DND  O8N  C7N  C3N  115.47  3.000
 DND  O7N  C7N  C3N  115.63  3.000
 DND  O5B  PA   O14  109.66  3.000
 DND  O5B  PA   O13  109.79  3.000
 DND  O14  PA   O13  120.63  3.000
 DND  O5B  PA   O3P   96.77  3.000
 DND  O14  PA   O3P  106.32  3.000
 DND  O13  PA   O3P  110.99  3.000
 DND  C5B  O5B  PA   118.89  3.000
 DND  H17  C5B  H16  106.70  3.000
 DND  H17  C5B  C4B  108.03  3.000
 DND  H16  C5B  C4B  109.75  3.000
 DND  H17  C5B  O5B  111.75  3.000
 DND  H16  C5B  O5B  107.40  3.000
 DND  C4B  C5B  O5B  113.02  3.000
 DND  H18  C4B  C3B  109.79  3.000
 DND  H18  C4B  O4B  108.77  3.000
 DND  C3B  C4B  O4B  104.98  3.000
 DND  H18  C4B  C5B  109.75  3.000
 DND  C3B  C4B  C5B  112.82  3.000
 DND  O4B  C4B  C5B  110.59  3.000
 DND  C1B  O4B  C4B  111.31  3.000
 DND  H19  C3B  C2B  108.86  3.000
 DND  H19  C3B  O3B  111.53  3.000
 DND  C2B  C3B  O3B  113.91  3.000
 DND  H19  C3B  C4B  109.87  3.000
 DND  O3B  C3B  C4B  110.37  3.000
 DND  C2B  C3B  C4B  101.86  3.000
 DND  H20  O3B  C3B  108.93  3.000
 DND  H21  C2B  C1B  112.28  3.000
 DND  H21  C2B  O2B  111.87  3.000
 DND  C1B  C2B  O2B  107.42  3.000
 DND  H21  C2B  C3B  112.61  3.000
 DND  O2B  C2B  C3B  111.17  3.000
 DND  C1B  C2B  C3B  100.89  3.000
 DND  H22  O2B  C2B  107.85  3.000
 DND  H23  C1B  N9A  107.22  3.000
 DND  H23  C1B  C2B  111.67  3.000
 DND  N9A  C1B  C2B  111.37  3.000
 DND  H23  C1B  O4B  110.58  3.000
 DND  C2B  C1B  O4B  106.92  3.000
 DND  N9A  C1B  O4B  109.09  3.000
 DND  C8A  N9A  C4A  106.20  3.000
 DND  C4A  N9A  C1B  125.17  3.000
 DND  C8A  N9A  C1B  128.56  3.000
 DND  C5A  C4A  N3A  126.59  3.000
 DND  N3A  C4A  N9A  128.11  3.000
 DND  C5A  C4A  N9A  105.30  3.000
 DND  C2A  N3A  C4A  111.61  3.000
 DND  H24  C2A  N1A  115.41  3.000
 DND  H24  C2A  N3A  116.15  3.000
 DND  N1A  C2A  N3A  128.45  3.000
 DND  C6A  N1A  C2A  119.21  3.000
 DND  N6A  C6A  C5A  122.73  3.000
 DND  C5A  C6A  N1A  117.93  3.000
 DND  N6A  C6A  N1A  119.34  3.000
 DND  N7A  C5A  C6A  133.03  3.000
 DND  C6A  C5A  C4A  116.21  3.000
 DND  N7A  C5A  C4A  110.75  3.000
 DND  C8A  N7A  C5A  104.38  3.000
 DND  H25  C8A  N7A  124.64  3.000
 DND  H25  C8A  N9A  121.99  3.000
 DND  N7A  C8A  N9A  113.36  3.000
 DND  H27  N6A  H26  118.26  3.000
 DND  H27  N6A  C6A  121.06  3.000
 DND  H26  N6A  C6A  120.25  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
 DND  CONST_01  C4N  C5N  C6N  N1N     0.00   0.0  0
 DND  CONST_02  C4N  C3N  C2N  N1N     0.00   0.0  0
 DND  CONST_03  C3N  C2N  N1N  C6N     0.00   0.0  0
 DND  CONST_04  C3N  C4N  C5N  C6N     0.00   0.0  0
 DND  CONST_05  C2N  N1N  C6N  C5N     0.00   0.0  0
 DND  CONST_06  C2N  C3N  C4N  C5N     0.00   0.0  0
 DND  CONST_07  C5A  N7A  C8A  N9A     0.00   0.0  0
 DND  CONST_08  N7A  C5A  C4A  N9A     0.00   0.0  0
 DND  CONST_09  C6A  C5A  C4A  N9A   180.00   0.0  0
 DND  CONST_10  C2A  N3A  C4A  N9A   180.00   0.0  0
 DND  CONST_11  C8A  N7A  C5A  C4A     0.00   0.0  0
 DND  CONST_12  N1A  C6A  C5A  C4A     0.00   0.0  0
 DND  CONST_13  N7A  C8A  N9A  C4A     0.00   0.0  0
 DND  CONST_14  N1A  C2A  N3A  C4A     0.00   0.0  0
 DND  CONST_15  N7A  C5A  C4A  N3A   180.00   0.0  0
 DND  CONST_16  C6A  C5A  C4A  N3A     0.00   0.0  0
 DND  CONST_17  C8A  N9A  C4A  N3A   180.00   0.0  0
 DND  CONST_18  C6A  N1A  C2A  N3A     0.00   0.0  0
 DND  CONST_19  C5A  C6A  N1A  C2A     0.00   0.0  0
 DND  CONST_20  C5A  C4A  N3A  C2A     0.00   0.0  0
 DND  CONST_21  N7A  C5A  C6A  N1A   180.00   0.0  0
 DND  CONST_22  C8A  N7A  C5A  C6A   180.00   0.0  0
 DND  CONST_23  C8A  N9A  C4A  C5A     0.00   0.0  0
 DND  CONST_24  C5N  C6N  N1N  C1D   180.00   0.0  0
 DND  CONST_25  C3N  C2N  N1N  C1D   180.00   0.0  0
 DND  CONST_26  N7A  C8A  N9A  C1B   180.00   0.0  0
 DND  CONST_27  C5A  C4A  N9A  C1B   180.00   0.0  0
 DND  CONST_28  N3A  C4A  N9A  C1B     0.00   0.0  0
 DND  CONST_29  C7N  C3N  C2N  N1N   180.00   0.0  0
 DND  CONST_30  C7N  C3N  C4N  C5N   180.00   0.0  0
 DND  CONST_31  N6A  C6A  C5A  C4A   180.00   0.0  0
 DND  CONST_32  N6A  C6A  N1A  C2A   180.00   0.0  0
 DND  CONST_33  N6A  C6A  C5A  N7A     0.00   0.0  0
 DND  CONST_34  H10  C6N  N1N  C1D     0.00   0.0  0
 DND  CONST_35  H13  C2N  N1N  C1D     0.00   0.0  0
 DND  CONST_36  H11  C5N  C6N  N1N   180.00   0.0  0
 DND  CONST_37  H12  C4N  C5N  C6N   180.00   0.0  0
 DND  CONST_38  H25  C8A  N9A  C1B     0.00   0.0  0
 DND  CONST_39  H24  C2A  N3A  C4A   180.00   0.0  0
 DND  CONST_40  H26  N6A  C6A  N1A     0.00   0.0  0
 DND  CONST_41  H27  N6A  C6A  N1A   180.00   0.0  0
 DND  Var_01    O7N  C7N  C3N  C4N   179.58  30.0  2
 DND  Var_02    C4D  C5D  O5D  PN   -145.10  30.0  3
 DND  Var_03    C4B  C5B  O5B  PA     84.50  30.0  3
 DND  Var_04    O13  PA   O3P  PN     27.88  30.0  2

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
 DND  chir_02  C4D  C5D  C3D  O4D  positiv
 DND  chir_03  C3D  O3D  C2D  C4D  negativ
 DND  chir_04  C2D  O2D  C1D  C3D  negativ
 DND  chir_05  C1D  O4D  N1N  C2D  negativ
 DND  chir_07  C4B  C5B  O4B  C3B  negativ
 DND  chir_08  C3B  O3B  C4B  C2B  positiv
 DND  chir_09  C2B  O2B  C3B  C1B  positiv
 DND  chir_10  C1B  O4B  N9A  C2B  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
 DND  plan-1  C6A  0.020
 DND  plan-1  N6A  0.020
 DND  plan-1  H26  0.020
 DND  plan-1  H27  0.020
 DND  plan-2  C1D  0.020
 DND  plan-2  N1N  0.020
 DND  plan-2  C6N  0.020
 DND  plan-2  C5N  0.020
 DND  plan-2  C4N  0.020
 DND  plan-2  C3N  0.020
 DND  plan-2  C2N  0.020
 DND  plan-2  C7N  0.020
 DND  plan-2  H10  0.020
 DND  plan-2  H11  0.020
 DND  plan-2  H12  0.020
 DND  plan-2  H13  0.020
 DND  plan-3  C1B  0.020
 DND  plan-3  N9A  0.020
 DND  plan-3  C4A  0.020
 DND  plan-3  N3A  0.020
 DND  plan-3  C2A  0.020
 DND  plan-3  N1A  0.020
 DND  plan-3  C6A  0.020
 DND  plan-3  C5A  0.020
 DND  plan-3  N7A  0.020
 DND  plan-3  C8A  0.020
 DND  plan-3  N6A  0.020
 DND  plan-3  H24  0.020
 DND  plan-3  H25  0.020
 DND  plan-4  C3N  0.020
 DND  plan-4  C7N  0.020
 DND  plan-4  O7N  0.020
 DND  plan-4  O8N  0.020

