# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 01:47:58 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: (2S)-2-amino-4-[(3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-1,2,3-triazol-1-yl}propyl){[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}amino]butanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCN(CCCn1cc(C[C@H](N)C(O)=O)nn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)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
 6D3  6D3  '(2S)-2-amino-4-[(3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-1,2,3-triazol-1-yl}propyl){[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}amino]butanoic acid (non-preferred name)'  ligand  71  40  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6D3
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
 6D3  O1   O  O      0  -0.608   0.3201  -5.5211  -3.2565
 6D3  C1   C  C      0   0.383   1.0240  -4.7298  -2.5982
 6D3  C2   C  CH1    0  -0.210   1.5104  -3.4400  -3.3081
 6D3  N1   N  NH2    0  -0.785   1.3049  -3.4039  -4.7491
 6D3  C3   C  CH2    0  -0.447   0.8507  -2.2253  -2.6513
 6D3  C4   C  CH2    0  -0.275   1.4091  -0.9017  -3.1521
 6D3  N2   N  NT     0  -0.424   0.8503   0.2507  -2.4580
 6D3  C5   C  CH2    0  -0.304   1.6502   1.4385  -2.6574
 6D3  C6   C  CH1    0  -0.044   1.3120   2.5882  -1.7075
 6D3  O2   O  O2     0  -0.482   1.1629   2.1664  -0.3505
 6D3  C7   C  CH1    0   0.226   2.3351   2.3721   0.3702
 6D3  C8   C  CH1    0  -0.062   3.3525   2.9872  -0.6031
 6D3  O3   O  OH1    0  -0.652   4.1629   3.9083   0.0664
 6D3  C9   C  CH1    0   0.004   2.4379   3.6089  -1.6680
 6D3  O4   O  OH1    0  -0.670   1.9290   4.8409  -1.2314
 6D3  N3   N  NR5    0  -0.543   2.7704   1.1017   0.9251
 6D3  C10  C  CR15   0   0.083   2.5173  -0.1442   0.4170
 6D3  N4   N  N      0  -0.456   3.0670  -1.1005   1.1100
 6D3  C11  C  CR56   0  -0.011   3.7171  -0.4545   2.1282
 6D3  C12  C  CR6    0   0.450   4.4865  -0.9123   3.2132
 6D3  N5   N  NH2    0  -0.818   4.7312  -2.2068   3.4275
 6D3  C13  C  CR56   0   0.483   3.5419   0.9189   2.0342
 6D3  N6   N  N      0  -0.450   4.0248   1.8361   2.8713
 6D3  C14  C  CR16   0   0.036   4.7221   1.2861   3.8491
 6D3  N7   N  N      0  -0.475   4.9787  -0.0030   4.0617
 6D3  O5   O  OC    -1  -0.620   1.3688  -4.8592  -1.4050
 6D3  C15  C  CH2    0  -0.308  -0.5717   0.4424  -2.7173
 6D3  C16  C  CH2    0  -0.434  -1.4369   0.0948  -1.5117
 6D3  C17  C  CH2    0  -0.297  -2.9100   0.3332  -1.8079
 6D3  N8   N  NR5    0  -0.250  -3.7571  -0.0674  -0.7021
 6D3  C18  C  CR15   0  -0.085  -4.1424   0.6561   0.3625
 6D3  C19  C  CR5    0   0.177  -4.8381  -0.2311   1.1468
 6D3  N9   N  N      0  -0.329  -4.8272  -1.4233   0.5096
 6D3  N10  N  N      0  -0.123  -4.1722  -1.3158  -0.5984
 6D3  C20  C  CH2    0  -0.518  -5.5362  -0.0229   2.4434
 6D3  C21  C  CH1    0  -0.214  -6.8747   0.7193   2.3033
 6D3  N11  N  NH2    0  -0.775  -6.6393   2.0488   1.7701
 6D3  C22  C  C      0   0.384  -7.6288   0.6624   3.6580
 6D3  O6   O  O      0  -0.603  -7.7928   1.7330   4.2733
 6D3  O7   O  OC    -1  -0.623  -7.9969  -0.4729   4.0271
 6D3  H1   H  HCH1   0   0.209   2.5901  -3.3580  -3.1303
 6D3  H2   H  HNH2   0   0.334   1.8176  -4.1712  -5.1671
 6D3  H3   H  HNH2   0   0.322   0.3326  -3.6288  -4.9301
 6D3  H5   H  HCH2   0   0.214  -0.2313  -2.2751  -2.8223
 6D3  H6   H  HCH2   0   0.228   0.9966  -2.2894  -1.5708
 6D3  H7   H  HCH2   0   0.220   2.4903  -0.9053  -2.9786
 6D3  H8   H  HCH2   0   0.210   1.2696  -0.8282  -4.2404
 6D3  H10  H  HCH2   0   0.234   2.6989   1.1531  -2.5276
 6D3  H11  H  HCH2   0   0.227   1.5756   1.8422  -3.6816
 6D3  H12  H  HCH1   0   0.263   0.3674   3.0525  -2.0018
 6D3  H13  H  HCH1   0   0.264   2.1637   3.0454   1.2169
 6D3  H14  H  HCH1   0   0.254   3.9507   2.1894  -1.0580
 6D3  H15  H  HOH1   0   0.468   4.9796   4.0197  -0.4301
 6D3  H16  H  HCH1   0   0.246   2.9453   3.6952  -2.6383
 6D3  H17  H  HOH1   0   0.448   2.6536   5.3321  -0.8256
 6D3  H18  H  HCR5   0   0.319   1.8884  -0.2727  -0.4562
 6D3  H19  H  HNH2   0   0.410   4.4237  -2.9070   2.7758
 6D3  H20  H  HNH2   0   0.402   5.3192  -2.4914   4.1916
 6D3  H21  H  HCR6   0   0.249   5.1455   1.9700   4.5774
 6D3  H23  H  HCH2   0   0.237  -0.7677   1.4792  -3.0088
 6D3  H24  H  HCH2   0   0.233  -0.8868  -0.1591  -3.5802
 6D3  H25  H  HCH2   0   0.239  -1.2890  -0.9522  -1.2386
 6D3  H26  H  HCH2   0   0.244  -1.1261   0.6948  -0.6541
 6D3  H27  H  HCH2   0   0.267  -3.1029   1.3865  -2.0114
 6D3  H28  H  HCH2   0   0.269  -3.2309  -0.2332  -2.6825
 6D3  H29  H  HCR5   0   0.293  -3.9087   1.6999   0.4785
 6D3  H30  H  HCH2   0   0.245  -5.7103  -0.9957   2.9041
 6D3  H31  H  HCH2   0   0.236  -4.8921   0.5411   3.1257
 6D3  H32  H  HCH1   0   0.222  -7.4763   0.1679   1.5719
 6D3  H33  H  HNH2   0   0.336  -7.5286   2.4628   1.5183
 6D3  H34  H  HNH2   0   0.323  -6.2958   2.6303   2.5268

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
 6D3  N5   C12  single    1.335  0.020  1.335
 6D3  C12  C11  aromatic  1.407  0.020  1.407
 6D3  C12  N7   aromatic  1.338  0.020  1.338
 6D3  N4   C11  aromatic  1.370  0.020  1.370
 6D3  N4   C10  aromatic  1.303  0.020  1.303
 6D3  N11  C21  single    1.452  0.020  1.452
 6D3  C11  C13  aromatic  1.388  0.020  1.388
 6D3  N7   C14  aromatic  1.331  0.020  1.331
 6D3  C10  N3   aromatic  1.369  0.020  1.369
 6D3  C21  C20  single    1.537  0.020  1.537
 6D3  C21  C22  single    1.551  0.020  1.551
 6D3  C14  N6   aromatic  1.321  0.020  1.321
 6D3  C13  N3   aromatic  1.363  0.020  1.363
 6D3  C13  N6   aromatic  1.332  0.020  1.332
 6D3  O6   C22  deloc     1.246  0.020  1.246
 6D3  N3   C7   single    1.453  0.020  1.453
 6D3  C20  C19  single    1.487  0.020  1.487
 6D3  C22  O7   deloc     1.249  0.020  1.249
 6D3  C18  C19  aromatic  1.373  0.020  1.373
 6D3  C18  N8   aromatic  1.344  0.020  1.344
 6D3  C19  N9   aromatic  1.352  0.020  1.352
 6D3  C7   C8   single    1.536  0.020  1.536
 6D3  C7   O2   single    1.391  0.020  1.391
 6D3  C8   O3   single    1.398  0.020  1.398
 6D3  C8   C9   single    1.535  0.020  1.535
 6D3  N8   C17  single    1.449  0.020  1.449
 6D3  N8   N10  aromatic  1.320  0.020  1.320
 6D3  C17  C16  single    1.521  0.020  1.521
 6D3  O2   C6   single    1.429  0.020  1.429
 6D3  N9   N10  aromatic  1.292  0.020  1.292
 6D3  C16  C15  single    1.524  0.020  1.524
 6D3  C9   C6   single    1.520  0.020  1.520
 6D3  C9   O4   single    1.403  0.020  1.403
 6D3  C5   C6   single    1.529  0.020  1.529
 6D3  C5   N2   single    1.446  0.020  1.446
 6D3  C15  N2   single    1.458  0.020  1.458
 6D3  N2   C4   single    1.457  0.020  1.457
 6D3  C4   C3   single    1.521  0.020  1.521
 6D3  C3   C2   single    1.530  0.020  1.530
 6D3  N1   C2   single    1.456  0.020  1.456
 6D3  C2   C1   single    1.551  0.020  1.551
 6D3  O1   C1   deloc     1.247  0.020  1.247
 6D3  C1   O5   deloc     1.249  0.020  1.249
 6D3  C2   H1   single    0.970  0.020  1.090
 6D3  N1   H2   single    0.890  0.020  1.040
 6D3  N1   H3   single    0.890  0.020  1.040
 6D3  C3   H5   single    0.970  0.020  1.090
 6D3  C3   H6   single    0.970  0.020  1.090
 6D3  C4   H7   single    0.970  0.020  1.090
 6D3  C4   H8   single    0.970  0.020  1.090
 6D3  C5   H10  single    0.970  0.020  1.090
 6D3  C5   H11  single    0.970  0.020  1.090
 6D3  C6   H12  single    0.970  0.020  1.090
 6D3  C7   H13  single    0.970  0.020  1.090
 6D3  C8   H14  single    0.970  0.020  1.090
 6D3  O3   H15  single    0.850  0.020  0.980
 6D3  C9   H16  single    0.970  0.020  1.090
 6D3  O4   H17  single    0.850  0.020  0.980
 6D3  C10  H18  single    0.930  0.020  1.080
 6D3  N5   H19  single    0.860  0.020  1.020
 6D3  N5   H20  single    0.860  0.020  1.020
 6D3  C14  H21  single    0.930  0.020  1.080
 6D3  C15  H23  single    0.970  0.020  1.090
 6D3  C15  H24  single    0.970  0.020  1.090
 6D3  C16  H25  single    0.970  0.020  1.090
 6D3  C16  H26  single    0.970  0.020  1.090
 6D3  C17  H27  single    0.970  0.020  1.090
 6D3  C17  H28  single    0.970  0.020  1.090
 6D3  C18  H29  single    0.930  0.020  1.080
 6D3  C20  H30  single    0.970  0.020  1.090
 6D3  C20  H31  single    0.970  0.020  1.090
 6D3  C21  H32  single    0.970  0.020  1.090
 6D3  N11  H33  single    0.890  0.020  1.040
 6D3  N11  H34  single    0.890  0.020  1.040

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
 6D3  O5   C1   C2   115.92  3.000
 6D3  O5   C1   O1   126.48  3.000
 6D3  C2   C1   O1   117.59  3.000
 6D3  H1   C2   C3   107.18  3.000
 6D3  H1   C2   N1   107.30  3.000
 6D3  C3   C2   N1   110.14  3.000
 6D3  H1   C2   C1   107.25  3.000
 6D3  N1   C2   C1   115.43  3.000
 6D3  C3   C2   C1   109.18  3.000
 6D3  H3   N1   H2   104.10  3.000
 6D3  H3   N1   C2   107.84  3.000
 6D3  H2   N1   C2   108.56  3.000
 6D3  H6   C3   H5   106.47  3.000
 6D3  H6   C3   C4   109.13  3.000
 6D3  H5   C3   C4   110.51  3.000
 6D3  H6   C3   C2   108.69  3.000
 6D3  H5   C3   C2   108.80  3.000
 6D3  C4   C3   C2   113.02  3.000
 6D3  H8   C4   H7   106.39  3.000
 6D3  H8   C4   N2   111.71  3.000
 6D3  H7   C4   N2   107.81  3.000
 6D3  H8   C4   C3   109.72  3.000
 6D3  H7   C4   C3   107.91  3.000
 6D3  N2   C4   C3   112.99  3.000
 6D3  C15  N2   C5   114.02  3.000
 6D3  C15  N2   C4   113.16  3.000
 6D3  C5   N2   C4   111.84  3.000
 6D3  H11  C5   H10  105.68  3.000
 6D3  H11  C5   C6   106.65  3.000
 6D3  H10  C5   C6   109.53  3.000
 6D3  H11  C5   N2   113.02  3.000
 6D3  H10  C5   N2   107.43  3.000
 6D3  C6   C5   N2   114.18  3.000
 6D3  H12  C6   C9   111.22  3.000
 6D3  H12  C6   O2   106.91  3.000
 6D3  C9   C6   O2   104.53  3.000
 6D3  H12  C6   C5   110.07  3.000
 6D3  C9   C6   C5   110.93  3.000
 6D3  O2   C6   C5   113.02  3.000
 6D3  C7   O2   C6   111.12  3.000
 6D3  H13  C7   N3   106.81  3.000
 6D3  H13  C7   C8   110.32  3.000
 6D3  N3   C7   C8   113.17  3.000
 6D3  H13  C7   O2   111.07  3.000
 6D3  C8   C7   O2   106.79  3.000
 6D3  N3   C7   O2   108.72  3.000
 6D3  H14  C8   C9   109.39  3.000
 6D3  H14  C8   O3   111.23  3.000
 6D3  C9   C8   O3   114.25  3.000
 6D3  H14  C8   C7   109.45  3.000
 6D3  C9   C8   C7   101.95  3.000
 6D3  O3   C8   C7   110.14  3.000
 6D3  H15  O3   C8   108.74  3.000
 6D3  H16  C9   O4   111.94  3.000
 6D3  H16  C9   C8   111.68  3.000
 6D3  O4   C9   C8   110.85  3.000
 6D3  H16  C9   C6   111.83  3.000
 6D3  O4   C9   C6   109.22  3.000
 6D3  C8   C9   C6   100.80  3.000
 6D3  H17  O4   C9   107.79  3.000
 6D3  C13  N3   C10  106.53  3.000
 6D3  C13  N3   C7   126.69  3.000
 6D3  C10  N3   C7   126.76  3.000
 6D3  H18  C10  N4   125.91  3.000
 6D3  H18  C10  N3   120.94  3.000
 6D3  N4   C10  N3   113.12  3.000
 6D3  C11  N4   C10  104.45  3.000
 6D3  C13  C11  C12  116.32  3.000
 6D3  C13  C11  N4   110.88  3.000
 6D3  C12  C11  N4   132.79  3.000
 6D3  N7   C12  N5   119.34  3.000
 6D3  N7   C12  C11  117.99  3.000
 6D3  N5   C12  C11  122.67  3.000
 6D3  H20  N5   H19  118.34  3.000
 6D3  H20  N5   C12  120.26  3.000
 6D3  H19  N5   C12  121.04  3.000
 6D3  N6   C13  C11  126.37  3.000
 6D3  N6   C13  N3   128.60  3.000
 6D3  C11  C13  N3   105.03  3.000
 6D3  C14  N6   C13  111.70  3.000
 6D3  H21  C14  N7   115.33  3.000
 6D3  H21  C14  N6   116.12  3.000
 6D3  N7   C14  N6   128.54  3.000
 6D3  C14  N7   C12  119.08  3.000
 6D3  H24  C15  H23  104.96  3.000
 6D3  H24  C15  C16  109.50  3.000
 6D3  H23  C15  C16  108.97  3.000
 6D3  H24  C15  N2   110.34  3.000
 6D3  H23  C15  N2   110.27  3.000
 6D3  C16  C15  N2   112.52  3.000
 6D3  H26  C16  H25  106.97  3.000
 6D3  H26  C16  C17  110.02  3.000
 6D3  H25  C16  C17  109.27  3.000
 6D3  H26  C16  C15  109.53  3.000
 6D3  H25  C16  C15  109.85  3.000
 6D3  C17  C16  C15  111.10  3.000
 6D3  H28  C17  H27  107.47  3.000
 6D3  H28  C17  N8   107.24  3.000
 6D3  H27  C17  N8   107.82  3.000
 6D3  H28  C17  C16  111.08  3.000
 6D3  H27  C17  C16  111.05  3.000
 6D3  N8   C17  C16  111.97  3.000
 6D3  N10  N8   C18  110.91  3.000
 6D3  N10  N8   C17  120.35  3.000
 6D3  C18  N8   C17  128.55  3.000
 6D3  H29  C18  C19  132.47  3.000
 6D3  H29  C18  N8   123.06  3.000
 6D3  C19  C18  N8   104.47  3.000
 6D3  C20  C19  N9   122.56  3.000
 6D3  N9   C19  C18  107.25  3.000
 6D3  C20  C19  C18  130.18  3.000
 6D3  N10  N9   C19  109.57  3.000
 6D3  N9   N10  N8   107.80  3.000
 6D3  H31  C20  H30  106.88  3.000
 6D3  H31  C20  C21  108.68  3.000
 6D3  H30  C20  C21  109.29  3.000
 6D3  H31  C20  C19  109.84  3.000
 6D3  H30  C20  C19  108.57  3.000
 6D3  C21  C20  C19  113.39  3.000
 6D3  H32  C21  C22  107.30  3.000
 6D3  H32  C21  N11  107.74  3.000
 6D3  C22  C21  N11  115.67  3.000
 6D3  H32  C21  C20  107.22  3.000
 6D3  C22  C21  C20  109.03  3.000
 6D3  N11  C21  C20  109.54  3.000
 6D3  H34  N11  H33  104.39  3.000
 6D3  H34  N11  C21  107.82  3.000
 6D3  H33  N11  C21  108.86  3.000
 6D3  O7   C22  O6   126.60  3.000
 6D3  O7   C22  C21  115.76  3.000
 6D3  O6   C22  C21  117.63  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
 6D3  CONST_01  C11  N4   C10  N3      0.00   0.0  0
 6D3  CONST_02  C12  C11  C13  N3    180.00   0.0  0
 6D3  CONST_03  N4   C11  C13  N3      0.00   0.0  0
 6D3  CONST_04  C14  N6   C13  N3    180.00   0.0  0
 6D3  CONST_05  C12  C11  N4   C10   180.00   0.0  0
 6D3  CONST_06  C13  C11  N4   C10     0.00   0.0  0
 6D3  CONST_07  C11  C13  N3   C10     0.00   0.0  0
 6D3  CONST_08  N6   C13  N3   C10   180.00   0.0  0
 6D3  CONST_09  N7   C12  C11  N4    180.00   0.0  0
 6D3  CONST_10  N6   C13  C11  N4    180.00   0.0  0
 6D3  CONST_11  C13  N3   C10  N4      0.00   0.0  0
 6D3  CONST_12  C14  N7   C12  C11     0.00   0.0  0
 6D3  CONST_13  C14  N6   C13  C11     0.00   0.0  0
 6D3  CONST_14  N6   C13  C11  C12     0.00   0.0  0
 6D3  CONST_15  N6   C14  N7   C12     0.00   0.0  0
 6D3  CONST_16  N7   C12  C11  C13     0.00   0.0  0
 6D3  CONST_17  N7   C14  N6   C13     0.00   0.0  0
 6D3  CONST_18  N9   C19  C18  N8      0.00   0.0  0
 6D3  CONST_19  C19  N9   N10  N8      0.00   0.0  0
 6D3  CONST_20  N10  N9   C19  C18     0.00   0.0  0
 6D3  CONST_21  N9   N10  N8   C18     0.00   0.0  0
 6D3  CONST_22  N10  N8   C18  C19     0.00   0.0  0
 6D3  CONST_23  N4   C10  N3   C7    180.00   0.0  0
 6D3  CONST_24  C11  C13  N3   C7    180.00   0.0  0
 6D3  CONST_25  N6   C13  N3   C7      0.00   0.0  0
 6D3  CONST_26  N5   C12  C11  N4      0.00   0.0  0
 6D3  CONST_27  C13  C11  C12  N5    180.00   0.0  0
 6D3  CONST_28  C14  N7   C12  N5    180.00   0.0  0
 6D3  CONST_29  C19  C18  N8   C17   180.00   0.0  0
 6D3  CONST_30  N9   N10  N8   C17   180.00   0.0  0
 6D3  CONST_31  C20  C19  C18  N8    180.00   0.0  0
 6D3  CONST_32  C20  C19  N9   N10   180.00   0.0  0
 6D3  CONST_33  H18  C10  N3   C7      0.00   0.0  0
 6D3  CONST_34  H21  C14  N7   C12   180.00   0.0  0
 6D3  CONST_35  H29  C18  C19  N9    180.00   0.0  0
 6D3  CONST_36  H19  N5   C12  C11     0.00   0.0  0
 6D3  CONST_37  H20  N5   C12  C11   180.00   0.0  0
 6D3  Var_01    C18  N8   C17  C16    88.00  30.0  1
 6D3  Var_02    C21  C20  C19  C18    75.22  30.0  1
 6D3  Var_03    C6   C5   N2   C4   -166.44  30.0  1
 6D3  Var_04    N8   C17  C16  C15   176.53  30.0  2
 6D3  Var_05    N2   C4   C3   C2   -175.83  30.0  1
 6D3  Var_06    C5   N2   C4   C3    163.17  30.0  2
 6D3  Var_07    C16  C15  N2   C4    108.07  30.0  2
 6D3  Var_08    C17  C16  C15  N2    178.84  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
 6D3  chir_01  C2   C3   N1   C1   positiv
 6D3  chir_02  C6   O2   C9   C5   negativ
 6D3  chir_03  C7   O2   N3   C8   negativ
 6D3  chir_04  C8   O3   C7   C9   negativ
 6D3  chir_05  C9   O4   C6   C8   positiv
 6D3  chir_06  C21  N11  C20  C22  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
 6D3  plan-1  C17  0.020
 6D3  plan-1  N8   0.020
 6D3  plan-1  C18  0.020
 6D3  plan-1  C19  0.020
 6D3  plan-1  N9   0.020
 6D3  plan-1  N10  0.020
 6D3  plan-1  C20  0.020
 6D3  plan-1  H29  0.020
 6D3  plan-2  C7   0.020
 6D3  plan-2  N3   0.020
 6D3  plan-2  C10  0.020
 6D3  plan-2  N4   0.020
 6D3  plan-2  C11  0.020
 6D3  plan-2  C12  0.020
 6D3  plan-2  N5   0.020
 6D3  plan-2  C13  0.020
 6D3  plan-2  N6   0.020
 6D3  plan-2  C14  0.020
 6D3  plan-2  N7   0.020
 6D3  plan-2  H18  0.020
 6D3  plan-2  H21  0.020
 6D3  plan-3  C12  0.020
 6D3  plan-3  N5   0.020
 6D3  plan-3  H19  0.020
 6D3  plan-3  H20  0.020
 6D3  plan-4  O1   0.020
 6D3  plan-4  C1   0.020
 6D3  plan-4  C2   0.020
 6D3  plan-4  O5   0.020
 6D3  plan-5  C21  0.020
 6D3  plan-5  C22  0.020
 6D3  plan-5  O6   0.020
 6D3  plan-5  O7   0.020

