# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 06:38:25 2021
#   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  73  40  .  2022-07-23  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.445  54.9338  34.6187  137.2707
 6D3  C1   C  C     0   0.521  54.1090  35.4103  136.8838
 6D3  C2   C  CH1   0  -0.194  54.2979  36.3007  135.6636
 6D3  N1   N  NH2   0  -0.778  55.6231  36.8804  135.5901
 6D3  C3   C  CH2   0  -0.454  54.0255  35.4893  134.3930
 6D3  C4   C  CH2   0  -0.325  52.6118  34.9074  134.3104
 6D3  N2   N  NT    0  -0.420  52.2616  34.3125  133.0342
 6D3  C5   C  CH2   0  -0.338  52.0110  35.2762  131.9834
 6D3  C6   C  CH1   0  -0.005  50.5543  35.7368  131.9837
 6D3  O2   O  O2    0  -0.497  50.3915  36.7955  131.0302
 6D3  C7   C  CH1   0   0.216  49.6352  36.3645  129.9372
 6D3  C8   C  CH1   0  -0.028  49.5484  34.8408  130.0510
 6D3  O3   O  OH1   0  -0.675  48.4392  34.3857  129.3543
 6D3  C9   C  CH1   0  -0.031  49.5530  34.6575  131.5684
 6D3  O4   O  OH1   0  -0.670  48.2550  34.9231  132.0325
 6D3  N3   N  NR5   0  -0.538  50.2551  36.8160  128.7143
 6D3  C10  C  CR15  0   0.102  51.5762  36.7180  128.3687
 6D3  N4   N  N     0  -0.449  51.8356  37.1840  127.1836
 6D3  C11  C  CR56  0  -0.011  50.6213  37.6128  126.7130
 6D3  C12  C  CR6   0   0.459  50.2228  38.2180  125.5069
 6D3  N5   N  NH2   0  -0.816  51.0737  38.4768  124.5132
 6D3  C13  C  CR56  0   0.491  49.6242  37.3955  127.6512
 6D3  N6   N  N     0  -0.455  48.3362  37.7047  127.5219
 6D3  C14  C  CR16  0   0.045  48.0842  38.2692  126.3539
 6D3  N7   N  N     0  -0.475  48.9312  38.5353  125.3628
 6D3  O5   O  OH1   0  -0.588  52.9323  35.5829  137.4730
 6D3  C15  C  CH2   0  -0.282  53.0923  33.1855  132.6451
 6D3  C16  C  CH2   0  -0.447  52.3117  32.2260  131.7592
 6D3  C17  C  CH2   0  -0.296  53.1420  31.0727  131.2125
 6D3  N8   N  NR5   0  -0.245  52.3673  30.3646  130.2106
 6D3  C18  C  CR15  0  -0.101  52.2272  30.6897  128.9138
 6D3  C19  C  CR5   0   0.128  51.1850  29.9094  128.4785
 6D3  N9   N  N     0  -0.305  50.7682  29.1670  129.5298
 6D3  N10  N  N     0  -0.101  51.4797  29.4558  130.5653
 6D3  C20  C  CH2   0  -0.508  50.4835  29.9075  127.1658
 6D3  C21  C  CH1   0  -0.232  49.4154  31.0190  127.0951
 6D3  N11  N  NH2   0  -0.776  50.0409  32.3164  127.1087
 6D3  C22  C  C     0   0.563  48.3913  30.8104  128.2041
 6D3  O6   O  O     0  -0.457  48.2125  31.5680  129.1316
 6D3  O7   O  OH1   0  -0.576  47.7099  29.6912  128.0523
 6D3  H1   H  HCH1  0   0.263  53.5717  37.1162  135.7132
 6D3  H2   H  HNH2  0   0.355  55.7967  37.4712  136.3937
 6D3  H3   H  HNH2  0   0.346  56.3243  36.1499  135.6143
 6D3  H5   H  HCH2  0   0.236  54.7675  34.6882  134.3175
 6D3  H6   H  HCH2  0   0.248  54.2033  36.1662  133.5535
 6D3  H7   H  HCH2  0   0.242  51.8835  35.6933  134.5318
 6D3  H8   H  HCH2  0   0.242  52.4715  34.1423  135.0794
 6D3  H10  H  HCH2  0   0.233  52.2506  34.8333  131.0126
 6D3  H11  H  HCH2  0   0.248  52.6556  36.1631  132.0567
 6D3  H12  H  HCH1  0   0.256  50.3015  36.1315  132.9731
 6D3  H13  H  HCH1  0   0.264  48.6279  36.7945  129.9457
 6D3  H14  H  HCH1  0   0.203  50.4832  34.4069  129.6582
 6D3  H15  H  HOH1  0   0.464  48.4332  33.4152  129.3324
 6D3  H16  H  HCH1  0   0.257  49.8938  33.6621  131.8732
 6D3  H17  H  HOH1  0   0.457  48.2552  34.8469  132.9919
 6D3  H18  H  HCR5  0   0.298  52.3131  36.3079  129.0429
 6D3  H19  H  HNH2  0   0.404  50.7593  38.9630  123.6911
 6D3  H20  H  HNH2  0   0.411  52.0570  38.2941  124.6099
 6D3  H21  H  HCR6  0   0.252  47.0533  38.5550  126.1741
 6D3  H22  H  HOH1  0   0.478  52.8403  34.9725  138.2207
 6D3  H23  H  HCH2  0   0.245  53.4049  32.6623  133.5525
 6D3  H24  H  HCH2  0   0.212  54.0169  33.4915  132.1325
 6D3  H25  H  HCH2  0   0.215  51.9067  32.7725  130.9026
 6D3  H26  H  HCH2  0   0.252  51.4581  31.8322  132.3155
 6D3  H27  H  HCH2  0   0.284  53.4218  30.3649  131.9912
 6D3  H28  H  HCH2  0   0.273  54.0551  31.4279  130.7353
 6D3  H29  H  HCR5  0   0.319  52.8544  31.4119  128.4178
 6D3  H30  H  HCH2  0   0.275  50.0242  28.9347  126.9931
 6D3  H31  H  HCH2  0   0.278  51.1883  30.0824  126.3530
 6D3  H32  H  HCH1  0   0.299  48.8885  30.9055  126.1432
 6D3  H33  H  HNH2  0   0.359  49.3573  33.0539  126.9960
 6D3  H34  H  HNH2  0   0.339  50.5126  32.4794  127.9893
 6D3  H36  H  HOH1  0   0.487  47.0820  29.5713  128.7815

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    1.334  0.020  1.334
 6D3  C12  C11  aromatic  1.407  0.020  1.407
 6D3  C12  N7   aromatic  1.338  0.020  1.338
 6D3  N4   C11  aromatic  1.371  0.020  1.371
 6D3  N4   C10  aromatic  1.300  0.020  1.300
 6D3  N11  C21  single    1.440  0.020  1.440
 6D3  C11  C13  aromatic  1.386  0.020  1.386
 6D3  N7   C14  aromatic  1.331  0.020  1.331
 6D3  C10  N3   aromatic  1.369  0.020  1.369
 6D3  C21  C20  single    1.543  0.020  1.543
 6D3  C21  C22  single    1.524  0.020  1.524
 6D3  C14  N6   aromatic  1.321  0.020  1.321
 6D3  C13  N3   aromatic  1.365  0.020  1.365
 6D3  C13  N6   aromatic  1.331  0.020  1.331
 6D3  O6   C22  double    1.211  0.020  1.211
 6D3  N3   C7   single    1.443  0.020  1.443
 6D3  C20  C19  single    1.488  0.020  1.488
 6D3  C22  O7   single    1.319  0.020  1.319
 6D3  C18  C19  aromatic  1.373  0.020  1.373
 6D3  C18  N8   aromatic  1.344  0.020  1.344
 6D3  C19  N9   aromatic  1.353  0.020  1.353
 6D3  C7   C8   single    1.530  0.020  1.530
 6D3  C7   O2   single    1.397  0.020  1.397
 6D3  C8   O3   single    1.387  0.020  1.387
 6D3  C8   C9   single    1.528  0.020  1.528
 6D3  N8   C17  single    1.451  0.020  1.451
 6D3  N8   N10  aromatic  1.319  0.020  1.319
 6D3  C17  C16  single    1.523  0.020  1.523
 6D3  O2   C6   single    1.434  0.020  1.434
 6D3  N9   N10  aromatic  1.289  0.020  1.289
 6D3  C16  C15  single    1.521  0.020  1.521
 6D3  C9   C6   single    1.530  0.020  1.530
 6D3  C9   O4   single    1.404  0.020  1.404
 6D3  C5   C6   single    1.528  0.020  1.528
 6D3  C5   N2   single    1.448  0.020  1.448
 6D3  C15  N2   single    1.453  0.020  1.453
 6D3  N2   C4   single    1.451  0.020  1.451
 6D3  C4   C3   single    1.531  0.020  1.531
 6D3  C3   C2   single    1.532  0.020  1.532
 6D3  N1   C2   single    1.448  0.020  1.448
 6D3  C2   C1   single    1.522  0.020  1.522
 6D3  O1   C1   double    1.207  0.020  1.207
 6D3  C1   O5   single    1.327  0.020  1.327
 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  O5   H22  single    0.850  0.020  0.980
 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
 6D3  O7   H36  single    0.850  0.020  0.980

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   112.94  3.000
 6D3  O5   C1   O1   123.29  3.000
 6D3  C2   C1   O1   123.76  3.000
 6D3  H1   C2   C3   108.33  3.000
 6D3  H1   C2   N1   108.16  3.000
 6D3  C3   C2   N1   109.43  3.000
 6D3  H1   C2   C1   108.52  3.000
 6D3  N1   C2   C1   112.85  3.000
 6D3  C3   C2   C1   109.45  3.000
 6D3  H3   N1   H2   106.45  3.000
 6D3  H3   N1   C2   110.10  3.000
 6D3  H2   N1   C2   110.50  3.000
 6D3  H6   C3   H5   106.86  3.000
 6D3  H6   C3   C4   110.13  3.000
 6D3  H5   C3   C4   110.12  3.000
 6D3  H6   C3   C2   106.27  3.000
 6D3  H5   C3   C2   108.92  3.000
 6D3  C4   C3   C2   114.22  3.000
 6D3  H8   C4   H7   105.95  3.000
 6D3  H8   C4   N2   107.50  3.000
 6D3  H7   C4   N2   108.17  3.000
 6D3  H8   C4   C3   110.27  3.000
 6D3  H7   C4   C3   109.31  3.000
 6D3  N2   C4   C3   115.22  3.000
 6D3  C15  N2   C5   114.89  3.000
 6D3  C15  N2   C4   114.55  3.000
 6D3  C5   N2   C4   114.03  3.000
 6D3  H11  C5   H10  104.93  3.000
 6D3  H11  C5   C6   108.42  3.000
 6D3  H10  C5   C6   109.34  3.000
 6D3  H11  C5   N2   112.78  3.000
 6D3  H10  C5   N2   109.68  3.000
 6D3  C6   C5   N2   111.44  3.000
 6D3  H12  C6   C9   110.40  3.000
 6D3  H12  C6   O2   107.97  3.000
 6D3  C9   C6   O2   105.43  3.000
 6D3  H12  C6   C5   109.21  3.000
 6D3  C9   C6   C5   114.29  3.000
 6D3  O2   C6   C5   109.31  3.000
 6D3  C7   O2   C6   110.72  3.000
 6D3  H13  C7   N3   106.18  3.000
 6D3  H13  C7   C8   109.76  3.000
 6D3  N3   C7   C8   113.50  3.000
 6D3  H13  C7   O2   111.76  3.000
 6D3  C8   C7   O2   106.24  3.000
 6D3  N3   C7   O2   109.50  3.000
 6D3  H14  C8   C9   107.70  3.000
 6D3  H14  C8   O3   111.71  3.000
 6D3  C9   C8   O3   117.51  3.000
 6D3  H14  C8   C7   108.49  3.000
 6D3  C9   C8   C7   101.13  3.000
 6D3  O3   C8   C7   109.56  3.000
 6D3  H15  O3   C8   110.14  3.000
 6D3  H16  C9   O4   111.57  3.000
 6D3  H16  C9   C8   112.71  3.000
 6D3  O4   C9   C8   107.62  3.000
 6D3  H16  C9   C6   111.22  3.000
 6D3  O4   C9   C6   112.46  3.000
 6D3  C8   C9   C6   100.77  3.000
 6D3  H17  O4   C9   108.32  3.000
 6D3  C13  N3   C10  106.24  3.000
 6D3  C13  N3   C7   126.44  3.000
 6D3  C10  N3   C7   127.29  3.000
 6D3  H18  C10  N4   124.72  3.000
 6D3  H18  C10  N3   121.87  3.000
 6D3  N4   C10  N3   113.40  3.000
 6D3  C11  N4   C10  104.38  3.000
 6D3  C13  C11  C12  116.34  3.000
 6D3  C13  C11  N4   110.84  3.000
 6D3  C12  C11  N4   132.81  3.000
 6D3  N7   C12  N5   119.32  3.000
 6D3  N7   C12  C11  117.89  3.000
 6D3  N5   C12  C11  122.78  3.000
 6D3  H20  N5   H19  118.20  3.000
 6D3  H20  N5   C12  121.16  3.000
 6D3  H19  N5   C12  120.24  3.000
 6D3  N6   C13  C11  126.44  3.000
 6D3  N6   C13  N3   128.42  3.000
 6D3  C11  C13  N3   105.13  3.000
 6D3  C14  N6   C13  111.69  3.000
 6D3  H21  C14  N7   115.38  3.000
 6D3  H21  C14  N6   116.12  3.000
 6D3  N7   C14  N6   128.49  3.000
 6D3  C14  N7   C12  119.13  3.000
 6D3  H22  O5   C1   110.15  3.000
 6D3  H24  C15  H23  106.22  3.000
 6D3  H24  C15  C16  109.58  3.000
 6D3  H23  C15  C16  109.17  3.000
 6D3  H24  C15  N2   112.91  3.000
 6D3  H23  C15  N2   108.21  3.000
 6D3  C16  C15  N2   110.59  3.000
 6D3  H26  C16  H25  106.84  3.000
 6D3  H26  C16  C17  109.62  3.000
 6D3  H25  C16  C17  107.41  3.000
 6D3  H26  C16  C15  109.37  3.000
 6D3  H25  C16  C15  109.32  3.000
 6D3  C17  C16  C15  114.01  3.000
 6D3  H28  C17  H27  108.05  3.000
 6D3  H28  C17  N8   107.70  3.000
 6D3  H27  C17  N8   108.29  3.000
 6D3  H28  C17  C16  111.54  3.000
 6D3  H27  C17  C16  112.07  3.000
 6D3  N8   C17  C16  109.05  3.000
 6D3  N10  N8   C18  110.85  3.000
 6D3  N10  N8   C17  120.66  3.000
 6D3  C18  N8   C17  127.14  3.000
 6D3  H29  C18  C19  132.61  3.000
 6D3  H29  C18  N8   123.06  3.000
 6D3  C19  C18  N8   104.34  3.000
 6D3  C20  C19  N9   122.64  3.000
 6D3  N9   C19  C18  107.42  3.000
 6D3  C20  C19  C18  129.66  3.000
 6D3  N10  N9   C19  109.34  3.000
 6D3  N9   N10  N8   108.05  3.000
 6D3  H31  C20  H30  107.32  3.000
 6D3  H31  C20  C21  107.33  3.000
 6D3  H30  C20  C21  110.13  3.000
 6D3  H31  C20  C19  110.65  3.000
 6D3  H30  C20  C19  109.86  3.000
 6D3  C21  C20  C19  111.45  3.000
 6D3  H32  C21  C22  107.18  3.000
 6D3  H32  C21  N11  108.11  3.000
 6D3  C22  C21  N11  114.10  3.000
 6D3  H32  C21  C20  107.37  3.000
 6D3  C22  C21  C20  109.47  3.000
 6D3  N11  C21  C20  110.35  3.000
 6D3  H34  N11  H33  107.12  3.000
 6D3  H34  N11  C21  110.83  3.000
 6D3  H33  N11  C21  111.22  3.000
 6D3  O7   C22  O6   122.87  3.000
 6D3  O7   C22  C21  112.30  3.000
 6D3  O6   C22  C21  124.82  3.000
 6D3  H36  O7   C22  110.66  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   180.00   0.0  0
 6D3  CONST_37  H20  N5   C12  C11     0.00   0.0  0
 6D3  CONST_38  H22  O5   C1   O1      0.00   0.0  0
 6D3  CONST_39  H36  O7   C22  C21   180.00   0.0  0
 6D3  Var_01    C18  N8   C17  C16    83.08  30.0  2
 6D3  Var_02    C21  C20  C19  C18   -81.75  30.0  1
 6D3  Var_03    C6   C5   N2   C4    -87.13  30.0  2
 6D3  Var_04    N8   C17  C16  C15  -170.25  30.0  1
 6D3  Var_05    N2   C4   C3   C2    170.95  30.0  2
 6D3  Var_06    C5   N2   C4   C3    -74.01  30.0  2
 6D3  Var_07    C16  C15  N2   C4    151.52  30.0  1
 6D3  Var_08    C17  C16  C15  N2    175.29  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
 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-4  H22  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
 6D3  plan-5  H36  0.020

