# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:27:58 2022
#   Inital geometry file: a 172 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-[3-(2-chloroethanoyl)pyridin-1-ium-1-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
#   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)CCl)[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
 3CD  3CD  '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-[3-(2-chloroethanoyl)pyridin-1-ium-1-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate'  ligand  71  45  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3CD
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
 3CD  O1A   O   OP    -1  -0.790    2.2861  -3.7559  -0.0180
 3CD  PA    P   P      0   1.345    1.4594  -2.8730  -0.8962
 3CD  O2A   O   O      0  -0.792    1.0311  -3.3253  -2.2553
 3CD  O3    O   O2     0  -0.731    0.1689  -2.2823  -0.0643
 3CD  PN    P   P      0   1.354   -1.3023  -2.9981  -0.0692
 3CD  O1N   O   O      0  -0.786   -1.1651  -4.4855  -0.0230
 3CD  O2N   O   OP    -1  -0.769   -2.1878  -2.3582  -1.1003
 3CD  O5D   O   O2     0  -0.614   -1.7085  -2.4299   1.4223
 3CD  C5D   C   CH2    0  -0.163   -3.0672  -2.4111   1.7921
 3CD  C4D   C   CH1    0  -0.002   -3.4569  -1.0327   2.2721
 3CD  C3D   C   CH1    0  -0.043   -4.9391  -0.9231   2.6233
 3CD  O3D   O   OH1    0  -0.651   -5.1390  -1.2309   3.9713
 3CD  C2D   C   CH1    0  -0.051   -5.2493   0.5397   2.2811
 3CD  O2D   O   OH1    0  -0.655   -4.8062   1.4023   3.2856
 3CD  O4D   O   O2     0  -0.474   -3.2421  -0.0566   1.2412
 3CD  C1D   C   CH1    0   0.169   -4.3305   0.7594   1.0779
 3CD  N1N   N   NR6    1  -0.475   -5.0478   0.4172  -0.2097
 3CD  C6N   C   CR16   0   0.047   -4.5922  -0.5433  -1.0261
 3CD  C5N   C   CR16   0  -0.342   -5.2649  -0.8195  -2.1965
 3CD  C4N   C   CR16   0  -0.111   -6.3967  -0.0984  -2.5276
 3CD  C2N   C   CR16   0   0.122   -6.1207   1.1501  -0.5200
 3CD  C3N   C   CR6    0  -0.142   -6.8325   0.9155  -1.6776
 3CD  C7N   C   C      0   0.408   -8.0276   1.7758  -1.9421
 3CD  O7N   O   O      0  -0.337   -8.3283   2.6559  -1.1809
 3CD  C8N   C   CH2    0  -0.605   -8.8087   1.4638  -3.1941
 3CD  O5B   O   O2     0  -0.619    2.1853  -1.3960  -1.0095
 3CD  C5B   C   CH2    0  -0.149    3.5261  -1.3792  -1.4448
 3CD  C4B   C   CR15   0   0.001    3.9182   0.0351  -1.7899
 3CD  C3B   C   CR15   0  -0.041    5.3588   0.1554  -2.2801
 3CD  O3B   O   OH1    0  -0.656    5.4212  -0.0718  -3.6597
 3CD  C2B   C   CR15   0  -0.042    5.7087   1.5910  -1.8730
 3CD  O2B   O   OH1    0  -0.664    5.1479   2.5173  -2.7612
 3CD  C1B   C   CR15   0   0.175    4.9587   1.7093  -0.5482
 3CD  O4B   O   O      0  -0.495    3.8493   0.8710  -0.6333
 3CD  N9A   N   NR5    0  -0.536    5.7939   1.2919   0.5751
 3CD  C4A   C   CR56   0   0.486    6.8296   2.0168   1.0859
 3CD  C5A   C   CR56   0  -0.002    7.3211   1.2610   2.1385
 3CD  N7A   N   N      0  -0.451    6.6039   0.1028   2.2795
 3CD  C8A   C   CR15   0   0.102    5.7072   0.1599   1.3376
 3CD  N3A   N   N      0  -0.459    7.2842   3.1995   0.6749
 3CD  C2A   C   CR16   0   0.039    8.3064   3.6074   1.4063
 3CD  N1A   N   N      0  -0.474    8.8846   2.9934   2.4356
 3CD  C6A   C   CR6    0   0.457    8.4156   1.8061   2.8359
 3CD  N6A   N   NH2    0  -0.816    8.9882   1.1929   3.8728
 3CD  CL1   CL  CL     0  -0.104  -10.1888   2.5517  -3.3893
 3CD  H89   H   HCH2   0   0.331   -8.1669   1.5560  -4.0712
 3CD  H5D1  H   HCH2   0   0.213   -3.7270  -2.7129   0.9706
 3CD  H5D2  H   HCH2   0   0.245   -3.2418  -3.1141   2.6133
 3CD  H4D   H   HCH1   0   0.266   -2.8446  -0.7507   3.1350
 3CD  H3D   H   HCH1   0   0.257   -5.5315  -1.5757   1.9685
 3CD  HA    H   HOH1   0   0.473   -6.0651  -1.4578   4.1072
 3CD  H2D   H   HCH1   0   0.278   -6.3108   0.6942   2.0521
 3CD  HB    H   HOH1   0   0.458   -4.9427   0.9607   4.1340
 3CD  H1D   H   HCH1   0   0.330   -4.0270   1.8018   0.9603
 3CD  H6N   H   HCR6   0   0.394   -3.6796  -1.0762  -0.7679
 3CD  HC    H   HCR6   0   0.367   -6.3982   1.9356   0.1696
 3CD  H5N   H   HCR6   0   0.321   -4.8861  -1.5968  -2.8424
 3CD  H4N   H   HCR6   0   0.315   -6.9148  -0.3277  -3.4490
 3CD  H8N   H   HCH2   0   0.333   -9.1773   0.4373  -3.1570
 3CD  H5B1  H   HCH2   0   0.210    4.1968  -1.7775  -0.6743
 3CD  H5B2  H   HCH2   0   0.225    3.6715  -1.9901  -2.3447
 3CD  H4B   H   HCR5   0   0.248    3.2361   0.4259  -2.5548
 3CD  H3B   H   HCR5   0   0.247    6.0028  -0.5437  -1.7299
 3CD  HD    H   HOH1   0   0.469    6.3284  -0.2873  -3.8991
 3CD  H2B   H   HCR5   0   0.261    6.7873   1.7441  -1.7512
 3CD  HE    H   HOH1   0   0.452    5.2484   2.1669  -3.6549
 3CD  H1B   H   HCR5   0   0.285    4.6478   2.7392  -0.3523
 3CD  H8A   H   HCR5   0   0.295    4.9516  -0.5895   1.1657
 3CD  H2A   H   HCR6   0   0.252    8.7346   4.5668   1.1362
 3CD  H66   H   HNH2   0   0.411    8.6923   0.2771   4.1613
 3CD  H67   H   HNH2   0   0.403    9.7983   1.5928   4.3141

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
 3CD  O1A  PA    deloc     1.495  0.020  1.495
 3CD  PA   O2A   deloc     1.495  0.020  1.495
 3CD  PA   O3    single    1.645  0.020  1.645
 3CD  PA   O5B   single    1.650  0.020  1.650
 3CD  O3   PN    single    1.636  0.020  1.636
 3CD  PN   O1N   deloc     1.494  0.020  1.494
 3CD  PN   O2N   deloc     1.502  0.020  1.502
 3CD  PN   O5D   single    1.647  0.020  1.647
 3CD  O5D  C5D   single    1.408  0.020  1.408
 3CD  C5D  C4D   single    1.511  0.020  1.511
 3CD  C4D  C3D   single    1.527  0.020  1.527
 3CD  C4D  O4D   single    1.436  0.020  1.436
 3CD  C3D  O3D   single    1.397  0.020  1.397
 3CD  C3D  C2D   single    1.534  0.020  1.534
 3CD  C2D  O2D   single    1.396  0.020  1.396
 3CD  C2D  C1D   single    1.530  0.020  1.530
 3CD  O4D  C1D   single    1.370  0.020  1.370
 3CD  C1D  N1N   single    1.513  0.020  1.513
 3CD  N1N  C6N   aromatic  1.340  0.020  1.340
 3CD  N1N  C2N   aromatic  1.336  0.020  1.336
 3CD  C6N  C5N   aromatic  1.378  0.020  1.378
 3CD  C5N  C4N   aromatic  1.382  0.020  1.382
 3CD  C4N  C3N   aromatic  1.393  0.020  1.393
 3CD  C2N  C3N   aromatic  1.379  0.020  1.379
 3CD  C3N  C7N   single    1.496  0.020  1.496
 3CD  C7N  O7N   double    1.202  0.020  1.202
 3CD  C7N  C8N   single    1.508  0.020  1.508
 3CD  C8N  CL1   single    1.768  0.020  1.768
 3CD  C8N  H89   single    0.970  0.020  1.090
 3CD  O5B  C5B   single    1.410  0.020  1.410
 3CD  C5B  C4B   single    1.508  0.020  1.508
 3CD  C4B  C3B   single    1.526  0.020  1.526
 3CD  C4B  O4B   single    1.429  0.020  1.429
 3CD  C3B  O3B   single    1.400  0.020  1.400
 3CD  C3B  C2B   single    1.533  0.020  1.533
 3CD  C2B  O2B   single    1.401  0.020  1.401
 3CD  C2B  C1B   single    1.527  0.020  1.527
 3CD  C1B  O4B   single    1.393  0.020  1.393
 3CD  C1B  N9A   single    1.461  0.020  1.461
 3CD  N9A  C4A   aromatic  1.363  0.020  1.363
 3CD  N9A  C8A   aromatic  1.368  0.020  1.368
 3CD  C4A  C5A   aromatic  1.386  0.020  1.386
 3CD  C4A  N3A   aromatic  1.332  0.020  1.332
 3CD  C5A  N7A   aromatic  1.370  0.020  1.370
 3CD  C5A  C6A   aromatic  1.408  0.020  1.408
 3CD  N7A  C8A   aromatic  1.302  0.020  1.302
 3CD  N3A  C2A   aromatic  1.321  0.020  1.321
 3CD  C2A  N1A   aromatic  1.331  0.020  1.331
 3CD  N1A  C6A   aromatic  1.338  0.020  1.338
 3CD  C5D  H5D1  single    0.970  0.020  1.090
 3CD  C5D  H5D2  single    0.970  0.020  1.090
 3CD  C4D  H4D   single    0.970  0.020  1.090
 3CD  C3D  H3D   single    0.970  0.020  1.090
 3CD  O3D  HA    single    0.850  0.020  0.980
 3CD  C2D  H2D   single    0.970  0.020  1.090
 3CD  O2D  HB    single    0.850  0.020  0.980
 3CD  C1D  H1D   single    0.970  0.020  1.090
 3CD  C6N  H6N   single    0.930  0.020  1.080
 3CD  C2N  HC    single    0.930  0.020  1.080
 3CD  C5N  H5N   single    0.930  0.020  1.080
 3CD  C4N  H4N   single    0.930  0.020  1.080
 3CD  C8N  H8N   single    0.970  0.020  1.090
 3CD  C5B  H5B1  single    0.970  0.020  1.090
 3CD  C5B  H5B2  single    0.970  0.020  1.090
 3CD  C4B  H4B   single    0.970  0.020  1.090
 3CD  C3B  H3B   single    0.970  0.020  1.090
 3CD  O3B  HD    single    0.850  0.020  0.980
 3CD  C2B  H2B   single    0.970  0.020  1.090
 3CD  O2B  HE    single    0.850  0.020  0.980
 3CD  C1B  H1B   single    0.970  0.020  1.090
 3CD  C8A  H8A   single    0.930  0.020  1.080
 3CD  C2A  H2A   single    0.930  0.020  1.080
 3CD  C6A  N6A   single    1.334  0.020  1.334
 3CD  N6A  H66   single    0.860  0.020  1.020
 3CD  N6A  H67   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
 3CD  O5B   PA   O3     93.35  3.000
 3CD  O5B   PA   O2A   109.54  3.000
 3CD  O3    PA   O2A   110.09  3.000
 3CD  O5B   PA   O1A   109.02  3.000
 3CD  O3    PA   O1A   110.41  3.000
 3CD  O2A   PA   O1A   120.92  3.000
 3CD  PN    O3   PA    123.15  3.000
 3CD  O5D   PN   O2N   109.22  3.000
 3CD  O5D   PN   O1N   109.76  3.000
 3CD  O2N   PN   O1N   119.95  3.000
 3CD  O5D   PN   O3     93.91  3.000
 3CD  O2N   PN   O3    110.23  3.000
 3CD  O1N   PN   O3    110.66  3.000
 3CD  C5D   O5D  PN    118.71  3.000
 3CD  H5D2  C5D  H5D1  106.82  3.000
 3CD  H5D2  C5D  C4D   107.84  3.000
 3CD  H5D1  C5D  C4D   109.52  3.000
 3CD  H5D2  C5D  O5D   110.01  3.000
 3CD  H5D1  C5D  O5D   112.35  3.000
 3CD  C4D   C5D  O5D   110.15  3.000
 3CD  H4D   C4D  O4D   107.88  3.000
 3CD  H4D   C4D  C3D   110.06  3.000
 3CD  O4D   C4D  C3D   105.16  3.000
 3CD  H4D   C4D  C5D   109.94  3.000
 3CD  O4D   C4D  C5D   110.70  3.000
 3CD  C3D   C4D  C5D   112.89  3.000
 3CD  H3D   C3D  C2D   108.94  3.000
 3CD  H3D   C3D  O3D   111.55  3.000
 3CD  C2D   C3D  O3D   113.35  3.000
 3CD  H3D   C3D  C4D   110.11  3.000
 3CD  C2D   C3D  C4D   102.32  3.000
 3CD  O3D   C3D  C4D   110.18  3.000
 3CD  HA    O3D  C3D   109.01  3.000
 3CD  H2D   C2D  C1D   113.38  3.000
 3CD  H2D   C2D  O2D   111.73  3.000
 3CD  C1D   C2D  O2D   106.65  3.000
 3CD  H2D   C2D  C3D   112.12  3.000
 3CD  C1D   C2D  C3D   101.01  3.000
 3CD  O2D   C2D  C3D   111.37  3.000
 3CD  HB    O2D  C2D   107.73  3.000
 3CD  C1D   O4D  C4D   111.81  3.000
 3CD  H1D   C1D  N1N   104.83  3.000
 3CD  H1D   C1D  O4D   111.13  3.000
 3CD  N1N   C1D  O4D   110.08  3.000
 3CD  H1D   C1D  C2D   112.87  3.000
 3CD  N1N   C1D  C2D   110.62  3.000
 3CD  O4D   C1D  C2D   107.33  3.000
 3CD  C2N   N1N  C6N   121.65  3.000
 3CD  C2N   N1N  C1D   117.02  3.000
 3CD  C6N   N1N  C1D   121.28  3.000
 3CD  H6N   C6N  C5N   120.86  3.000
 3CD  H6N   C6N  N1N   119.45  3.000
 3CD  C5N   C6N  N1N   119.67  3.000
 3CD  H5N   C5N  C4N   121.31  3.000
 3CD  H5N   C5N  C6N   118.78  3.000
 3CD  C4N   C5N  C6N   119.91  3.000
 3CD  H4N   C4N  C3N   121.62  3.000
 3CD  H4N   C4N  C5N   119.06  3.000
 3CD  C3N   C4N  C5N   119.32  3.000
 3CD  HC    C2N  C3N   121.76  3.000
 3CD  HC    C2N  N1N   117.16  3.000
 3CD  C3N   C2N  N1N   121.08  3.000
 3CD  C7N   C3N  C2N   117.57  3.000
 3CD  C7N   C3N  C4N   124.09  3.000
 3CD  C2N   C3N  C4N   118.33  3.000
 3CD  C8N   C7N  O7N   123.20  3.000
 3CD  C8N   C7N  C3N   116.20  3.000
 3CD  O7N   C7N  C3N   120.60  3.000
 3CD  H8N   C8N  H89   107.79  3.000
 3CD  H8N   C8N  CL1   108.60  3.000
 3CD  H89   C8N  CL1   108.57  3.000
 3CD  H8N   C8N  C7N   109.96  3.000
 3CD  H89   C8N  C7N   110.20  3.000
 3CD  CL1   C8N  C7N   111.63  3.000
 3CD  C5B   O5B  PA    116.76  3.000
 3CD  H5B2  C5B  H5B1  107.04  3.000
 3CD  H5B2  C5B  C4B   107.46  3.000
 3CD  H5B1  C5B  C4B   110.03  3.000
 3CD  H5B2  C5B  O5B   111.88  3.000
 3CD  H5B1  C5B  O5B   111.13  3.000
 3CD  C4B   C5B  O5B   109.22  3.000
 3CD  H4B   C4B  O4B   109.03  3.000
 3CD  H4B   C4B  C3B   109.57  3.000
 3CD  O4B   C4B  C3B   105.03  3.000
 3CD  H4B   C4B  C5B   109.39  3.000
 3CD  O4B   C4B  C5B   110.55  3.000
 3CD  C3B   C4B  C5B   113.13  3.000
 3CD  H3B   C3B  C2B   109.22  3.000
 3CD  H3B   C3B  O3B   111.36  3.000
 3CD  C2B   C3B  O3B   113.81  3.000
 3CD  H3B   C3B  C4B   110.02  3.000
 3CD  C2B   C3B  C4B   101.77  3.000
 3CD  O3B   C3B  C4B   110.24  3.000
 3CD  HD    O3B  C3B   108.88  3.000
 3CD  H2B   C2B  C1B   112.09  3.000
 3CD  H2B   C2B  O2B   111.84  3.000
 3CD  C1B   C2B  O2B   107.59  3.000
 3CD  H2B   C2B  C3B   112.65  3.000
 3CD  C1B   C2B  C3B   101.00  3.000
 3CD  O2B   C2B  C3B   111.08  3.000
 3CD  HE    O2B  C2B   107.78  3.000
 3CD  H1B   C1B  N9A   107.10  3.000
 3CD  H1B   C1B  O4B   110.56  3.000
 3CD  N9A   C1B  O4B   109.29  3.000
 3CD  H1B   C1B  C2B   111.59  3.000
 3CD  N9A   C1B  C2B   111.36  3.000
 3CD  O4B   C1B  C2B   106.95  3.000
 3CD  C1B   O4B  C4B   111.29  3.000
 3CD  C8A   N9A  C4A   106.22  3.000
 3CD  C8A   N9A  C1B   128.98  3.000
 3CD  C4A   N9A  C1B   124.78  3.000
 3CD  N3A   C4A  C5A   126.69  3.000
 3CD  N3A   C4A  N9A   128.00  3.000
 3CD  C5A   C4A  N9A   105.30  3.000
 3CD  C6A   C5A  N7A   133.13  3.000
 3CD  C6A   C5A  C4A   116.16  3.000
 3CD  N7A   C5A  C4A   110.71  3.000
 3CD  C8A   N7A  C5A   104.43  3.000
 3CD  H8A   C8A  N7A   124.59  3.000
 3CD  H8A   C8A  N9A   122.07  3.000
 3CD  N7A   C8A  N9A   113.33  3.000
 3CD  C2A   N3A  C4A   111.55  3.000
 3CD  H2A   C2A  N1A   115.42  3.000
 3CD  H2A   C2A  N3A   116.13  3.000
 3CD  N1A   C2A  N3A   128.45  3.000
 3CD  C6A   N1A  C2A   119.25  3.000
 3CD  N6A   C6A  N1A   119.34  3.000
 3CD  N6A   C6A  C5A   122.75  3.000
 3CD  N1A   C6A  C5A   117.90  3.000
 3CD  H67   N6A  H66   118.28  3.000
 3CD  H67   N6A  C6A   120.28  3.000
 3CD  H66   N6A  C6A   121.05  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
 3CD  CONST_01  C4N  C5N  C6N  N1N     0.00   0.0  0
 3CD  CONST_02  C4N  C3N  C2N  N1N     0.00   0.0  0
 3CD  CONST_03  C3N  C2N  N1N  C6N     0.00   0.0  0
 3CD  CONST_04  C3N  C4N  C5N  C6N     0.00   0.0  0
 3CD  CONST_05  C2N  N1N  C6N  C5N     0.00   0.0  0
 3CD  CONST_06  C2N  C3N  C4N  C5N     0.00   0.0  0
 3CD  CONST_07  N7A  C5A  C4A  N9A     0.00   0.0  0
 3CD  CONST_08  C6A  C5A  C4A  N9A   180.00   0.0  0
 3CD  CONST_09  C2A  N3A  C4A  N9A   180.00   0.0  0
 3CD  CONST_10  C5A  N7A  C8A  N9A     0.00   0.0  0
 3CD  CONST_11  N7A  C8A  N9A  C4A     0.00   0.0  0
 3CD  CONST_12  C8A  N7A  C5A  C4A     0.00   0.0  0
 3CD  CONST_13  N1A  C6A  C5A  C4A     0.00   0.0  0
 3CD  CONST_14  N1A  C2A  N3A  C4A     0.00   0.0  0
 3CD  CONST_15  C8A  N9A  C4A  C5A     0.00   0.0  0
 3CD  CONST_16  C2A  N3A  C4A  C5A     0.00   0.0  0
 3CD  CONST_17  C2A  N1A  C6A  C5A     0.00   0.0  0
 3CD  CONST_18  N3A  C4A  C5A  N7A   180.00   0.0  0
 3CD  CONST_19  N1A  C6A  C5A  N7A   180.00   0.0  0
 3CD  CONST_20  N3A  C4A  N9A  C8A   180.00   0.0  0
 3CD  CONST_21  C6A  C5A  N7A  C8A   180.00   0.0  0
 3CD  CONST_22  C6A  C5A  C4A  N3A     0.00   0.0  0
 3CD  CONST_23  C6A  N1A  C2A  N3A     0.00   0.0  0
 3CD  CONST_24  C5N  C6N  N1N  C1D   180.00   0.0  0
 3CD  CONST_25  C3N  C2N  N1N  C1D   180.00   0.0  0
 3CD  CONST_26  C5A  C4A  N9A  C1B   180.00   0.0  0
 3CD  CONST_27  N3A  C4A  N9A  C1B     0.00   0.0  0
 3CD  CONST_28  N7A  C8A  N9A  C1B   180.00   0.0  0
 3CD  CONST_29  C7N  C3N  C2N  N1N   180.00   0.0  0
 3CD  CONST_30  C7N  C3N  C4N  C5N   180.00   0.0  0
 3CD  CONST_31  N6A  C6A  C5A  C4A   180.00   0.0  0
 3CD  CONST_32  N6A  C6A  C5A  N7A     0.00   0.0  0
 3CD  CONST_33  N6A  C6A  N1A  C2A   180.00   0.0  0
 3CD  CONST_34  H6N  C6N  N1N  C1D     0.00   0.0  0
 3CD  CONST_35  HC   C2N  N1N  C1D     0.00   0.0  0
 3CD  CONST_36  H5N  C5N  C6N  N1N   180.00   0.0  0
 3CD  CONST_37  H4N  C4N  C5N  C6N   180.00   0.0  0
 3CD  CONST_38  H8A  C8A  N9A  C1B     0.00   0.0  0
 3CD  CONST_39  H2A  C2A  N3A  C4A   180.00   0.0  0
 3CD  CONST_40  H66  N6A  C6A  C5A     0.00   0.0  0
 3CD  CONST_41  H67  N6A  C6A  C5A   180.00   0.0  0
 3CD  Var_01    O7N  C7N  C3N  C4N  -178.14  30.0  2
 3CD  Var_02    C4B  C5B  O5B  PA    167.10  30.0  3
 3CD  Var_03    C4D  C5D  O5D  PN   -127.45  30.0  3
 3CD  Var_04    CL1  C8N  C7N  C3N  -179.89  30.0  3
 3CD  Var_05    O1N  PN   O3   PA     39.26  30.0  3
 3CD  Var_06    O5B  PA   O3   PN    154.63  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
 3CD  chir_03  C4D  C5D  C3D  O4D  positiv
 3CD  chir_04  C3D  O3D  C2D  C4D  negativ
 3CD  chir_05  C2D  O2D  C1D  C3D  negativ
 3CD  chir_06  C1D  O4D  N1N  C2D  negativ
 3CD  chir_07  C4B  C5B  C3B  O4B  positiv
 3CD  chir_08  C3B  O3B  C2B  C4B  negativ
 3CD  chir_09  C2B  O2B  C1B  C3B  negativ
 3CD  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
 3CD  plan-1  C6A  0.020
 3CD  plan-1  N6A  0.020
 3CD  plan-1  H66  0.020
 3CD  plan-1  H67  0.020
 3CD  plan-2  C1D  0.020
 3CD  plan-2  N1N  0.020
 3CD  plan-2  C6N  0.020
 3CD  plan-2  C5N  0.020
 3CD  plan-2  C4N  0.020
 3CD  plan-2  C2N  0.020
 3CD  plan-2  C3N  0.020
 3CD  plan-2  C7N  0.020
 3CD  plan-2  H6N  0.020
 3CD  plan-2  HC   0.020
 3CD  plan-2  H5N  0.020
 3CD  plan-2  H4N  0.020
 3CD  plan-3  C1B  0.020
 3CD  plan-3  N9A  0.020
 3CD  plan-3  C4A  0.020
 3CD  plan-3  C5A  0.020
 3CD  plan-3  N7A  0.020
 3CD  plan-3  C8A  0.020
 3CD  plan-3  N3A  0.020
 3CD  plan-3  C2A  0.020
 3CD  plan-3  N1A  0.020
 3CD  plan-3  C6A  0.020
 3CD  plan-3  N6A  0.020
 3CD  plan-3  H8A  0.020
 3CD  plan-3  H2A  0.020
 3CD  plan-4  C3N  0.020
 3CD  plan-4  C7N  0.020
 3CD  plan-4  O7N  0.020
 3CD  plan-4  C8N  0.020

