# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 22:16:02 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-ethanoylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
#
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
 A3D  A3D  '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-ethanoylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate'  ligand  71  44  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_A3D
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
 A3D  PA    P  P      0   1.354  -0.9159   1.8607  -1.6280
 A3D  O1A   O  O      0  -0.788  -0.2492   2.5173  -2.7931
 A3D  O2A   O  OP    -1  -0.771  -2.1022   2.5037  -0.9746
 A3D  O5B   O  O2     0  -0.614  -1.2734   0.2972  -1.9909
 A3D  C5B   C  CH2    0  -0.151  -2.3706   0.0563  -2.8401
 A3D  C4B   C  CR15   0  -0.048  -2.9517  -1.3088  -2.5202
 A3D  O4B   O  O      0  -0.489  -3.3003  -1.4038  -1.1360
 A3D  C3B   C  CR15   0  -0.027  -4.2403  -1.5637  -3.2879
 A3D  O3B   O  OH1    0  -0.669  -4.4237  -2.9482  -3.4274
 A3D  C2B   C  CR15   0  -0.054  -5.2699  -0.9685  -2.3228
 A3D  O2B   O  OH1    0  -0.652  -6.5664  -1.4678  -2.4585
 A3D  C1B   C  CR15   0   0.222  -4.6879  -1.3920  -0.9728
 A3D  N9A   N  NR5    0  -0.541  -5.0352  -0.5090   0.1149
 A3D  C8A   C  CR15   0   0.073  -4.5461   0.7480   0.3592
 A3D  N7A   N  N      0  -0.457  -5.0756   1.3040   1.4103
 A3D  C5A   C  CR56   0  -0.013  -5.9611   0.3719   1.8860
 A3D  C6A   C  CR6    0   0.454  -6.8339   0.3552   2.9890
 A3D  N6A   N  NH2    0  -0.818  -6.9437   1.3797   3.8368
 A3D  N1A   N  N      0  -0.475  -7.5722  -0.7426   3.1888
 A3D  C2A   C  CR16   0   0.042  -7.4515  -1.7654   2.3462
 A3D  N3A   N  N      0  -0.456  -6.6762  -1.8660   1.2810
 A3D  C4A   C  CR56   0   0.488  -5.9490  -0.7663   1.0953
 A3D  O3    O  O2     0  -0.730   0.1864   1.4663  -0.4785
 A3D  PN    P  P      0   1.361   1.6203   2.2326  -0.2844
 A3D  O1N   O  O      0  -0.775   2.6505   1.6651  -1.2178
 A3D  O2N   O  OP    -1  -0.787   1.4309   3.7109  -0.1830
 A3D  O5D   O  O2     0  -0.615   1.8570   1.5943   1.2166
 A3D  C5D   C  CH2    0  -0.156   3.0825   1.8525   1.8583
 A3D  C4D   C  CH1    0  -0.050   3.4534   0.6440   2.6943
 A3D  O4D   O  O2     0  -0.480   3.5591  -0.5336   1.8669
 A3D  C3D   C  CH1    0  -0.035   4.8127   0.7872   3.3620
 A3D  O3D   O  OH1    0  -0.662   4.8401  -0.0212   4.5062
 A3D  C2D   C  CH1    0  -0.036   5.7320   0.2265   2.2721
 A3D  O2D   O  OH1    0  -0.648   6.9619  -0.2574   2.7068
 A3D  C1D   C  CH1    0   0.200   4.8719  -0.9276   1.7542
 A3D  N1N   N  N      1  -0.457   5.1996  -1.2350   0.3355
 A3D  C2N   C  C1     0   0.113   6.1698  -2.1255   0.1102
 A3D  C3N   C  C      0  -0.145   6.5906  -2.4091  -1.1735
 A3D  C7N   C  C      0   0.394   7.6840  -3.4208  -1.3527
 A3D  O7N   O  O      0  -0.366   8.1774  -3.9354  -0.3771
 A3D  C8N   C  CH3    0  -0.809   8.1087  -3.7419  -2.7510
 A3D  C4N   C  C1     0  -0.116   5.9748  -1.7467  -2.2303
 A3D  C5N   C  C1     0  -0.344   4.9709  -0.8297  -1.9683
 A3D  C6N   C  C1     0   0.060   4.5940  -0.5830  -0.6695
 A3D  H51A  H  HCH2   0   0.209  -3.1404   0.8293  -2.7293
 A3D  H52A  H  HCH2   0   0.231  -2.0615   0.0601  -3.8917
 A3D  H4B   H  HCR5   0   0.263  -2.2044  -2.0792  -2.7333
 A3D  H3B   H  HCR5   0   0.251  -4.2445  -1.0518  -4.2595
 A3D  HO3A  H  HOH1   0   0.449  -5.3640  -3.1114  -3.5672
 A3D  H2B   H  HCR5   0   0.252  -5.2482   0.1257  -2.4053
 A3D  HO2A  H  HOH1   0   0.469  -7.0175  -0.9763  -3.1523
 A3D  H1B   H  HCR5   0   0.259  -5.0697  -2.3805  -0.6949
 A3D  H8A   H  HCR5   0   0.321  -3.7767   1.2035  -0.2531
 A3D  H61A  H  HNH2   0   0.410  -6.4349   2.2330   3.6878
 A3D  H62A  H  HNH2   0   0.402  -7.5993   1.3409   4.5976
 A3D  H2A   H  HCR6   0   0.250  -8.0740  -2.6262   2.5667
 A3D  H51N  H  HCH2   0   0.210   3.8848   2.0707   1.1421
 A3D  H52N  H  HCH2   0   0.243   3.0017   2.7190   2.5233
 A3D  H4D   H  HCH1   0   0.280   2.6683   0.4572   3.4312
 A3D  H3D   H  HCH1   0   0.266   5.0500   1.8343   3.5888
 A3D  HO3N  H  HOH1   0   0.454   5.7597  -0.1384   4.7711
 A3D  H2D   H  HCH1   0   0.268   5.8457   0.9800   1.4816
 A3D  HO2N  H  HOH1   0   0.476   7.6150   0.4477   2.6579
 A3D  H1D   H  HCH1   0   0.294   5.0729  -1.8525   2.3044
 A3D  H2N   H  H      0   0.353   6.5953  -2.6153   0.9743
 A3D  H81N  H  HCH3   0   0.281   8.4724  -2.8475  -3.2604
 A3D  H82N  H  HCH3   0   0.287   8.8983  -4.4884  -2.7439
 A3D  H83N  H  HCH3   0   0.281   7.2662  -4.1217  -3.3320
 A3D  H4N   H  H      0   0.313   6.2659  -1.9376  -3.2540
 A3D  H5N   H  H      0   0.319   4.4713  -0.2975  -2.7633
 A3D  H6N   H  H      0   0.381   3.8084   0.1338  -0.4549

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
 A3D  PA   O1A   deloc     1.494  0.020  1.494
 A3D  PA   O2A   deloc     1.499  0.020  1.499
 A3D  PA   O5B   single    1.644  0.020  1.644
 A3D  PA   O3    single    1.641  0.020  1.641
 A3D  O5B  C5B   single    1.408  0.020  1.408
 A3D  C5B  C4B   single    1.518  0.020  1.518
 A3D  C5B  H51A  single    0.970  0.020  1.090
 A3D  C5B  H52A  single    0.970  0.020  1.090
 A3D  C4B  O4B   single    1.431  0.020  1.431
 A3D  C4B  C3B   single    1.521  0.020  1.521
 A3D  C4B  H4B   single    0.970  0.020  1.090
 A3D  O4B  C1B   single    1.397  0.020  1.397
 A3D  C3B  O3B   single    1.404  0.020  1.404
 A3D  C3B  C2B   single    1.532  0.020  1.532
 A3D  C3B  H3B   single    0.970  0.020  1.090
 A3D  O3B  HO3A  single    0.850  0.020  0.980
 A3D  C2B  O2B   single    1.396  0.020  1.396
 A3D  C2B  C1B   single    1.530  0.020  1.530
 A3D  C2B  H2B   single    0.970  0.020  1.090
 A3D  O2B  HO2A  single    0.850  0.020  0.980
 A3D  C1B  N9A   single    1.443  0.020  1.443
 A3D  C1B  H1B   single    0.970  0.020  1.090
 A3D  N9A  C8A   aromatic  1.371  0.020  1.371
 A3D  N9A  C4A   aromatic  1.365  0.020  1.365
 A3D  C8A  N7A   aromatic  1.302  0.020  1.302
 A3D  C8A  H8A   single    0.930  0.020  1.080
 A3D  N7A  C5A   aromatic  1.371  0.020  1.371
 A3D  C5A  C6A   aromatic  1.407  0.020  1.407
 A3D  C5A  C4A   aromatic  1.386  0.020  1.386
 A3D  C6A  N6A   single    1.334  0.020  1.334
 A3D  C6A  N1A   aromatic  1.338  0.020  1.338
 A3D  N6A  H61A  single    0.860  0.020  1.020
 A3D  N6A  H62A  single    0.860  0.020  1.020
 A3D  N1A  C2A   aromatic  1.331  0.020  1.331
 A3D  C2A  N3A   aromatic  1.321  0.020  1.321
 A3D  C2A  H2A   single    0.930  0.020  1.080
 A3D  N3A  C4A   aromatic  1.331  0.020  1.331
 A3D  O3   PN    single    1.637  0.020  1.637
 A3D  PN   O1N   deloc     1.502  0.020  1.502
 A3D  PN   O2N   deloc     1.494  0.020  1.494
 A3D  PN   O5D   single    1.648  0.020  1.648
 A3D  O5D  C5D   single    1.407  0.020  1.407
 A3D  C5D  C4D   single    1.515  0.020  1.515
 A3D  C5D  H51N  single    0.970  0.020  1.090
 A3D  C5D  H52N  single    0.970  0.020  1.090
 A3D  C4D  O4D   single    1.443  0.020  1.443
 A3D  C4D  C3D   single    1.521  0.020  1.521
 A3D  C4D  H4D   single    0.970  0.020  1.090
 A3D  O4D  C1D   single    1.375  0.020  1.375
 A3D  C3D  O3D   single    1.401  0.020  1.401
 A3D  C3D  C2D   single    1.532  0.020  1.532
 A3D  C3D  H3D   single    0.970  0.020  1.090
 A3D  O3D  HO3N  single    0.850  0.020  0.980
 A3D  C2D  O2D   single    1.391  0.020  1.391
 A3D  C2D  C1D   single    1.530  0.020  1.530
 A3D  C2D  H2D   single    0.970  0.020  1.090
 A3D  O2D  HO2N  single    0.850  0.020  0.980
 A3D  C1D  N1N   single    1.488  0.020  1.488
 A3D  C1D  H1D   single    0.970  0.020  1.090
 A3D  N1N  C2N   aromatic  1.336  0.020  1.336
 A3D  N1N  C6N   aromatic  1.342  0.020  1.342
 A3D  C2N  C3N   aromatic  1.380  0.020  1.380
 A3D  C2N  H2N   single    0.930  0.020  1.080
 A3D  C3N  C7N   single    1.500  0.020  1.500
 A3D  C3N  C4N   aromatic  1.391  0.020  1.391
 A3D  C7N  O7N   double    1.208  0.020  1.208
 A3D  C7N  C8N   single    1.496  0.020  1.496
 A3D  C8N  H81N  single    0.970  0.020  1.090
 A3D  C8N  H82N  single    0.970  0.020  1.090
 A3D  C8N  H83N  single    0.970  0.020  1.090
 A3D  C4N  C5N   aromatic  1.385  0.020  1.385
 A3D  C4N  H4N   single    0.930  0.020  1.080
 A3D  C5N  C6N   aromatic  1.375  0.020  1.375
 A3D  C5N  H5N   single    0.930  0.020  1.080
 A3D  C6N  H6N   single    0.930  0.020  1.080

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
 A3D  O3    PA   O5B    94.13  3.000
 A3D  O3    PA   O2A   109.23  3.000
 A3D  O5B   PA   O2A   109.39  3.000
 A3D  O3    PA   O1A   110.62  3.000
 A3D  O5B   PA   O1A   110.04  3.000
 A3D  O2A   PA   O1A   120.29  3.000
 A3D  C5B   O5B  PA    117.72  3.000
 A3D  H52A  C5B  H51A  107.01  3.000
 A3D  H52A  C5B  C4B   108.26  3.000
 A3D  H51A  C5B  C4B   110.12  3.000
 A3D  H52A  C5B  O5B   110.99  3.000
 A3D  H51A  C5B  O5B   111.44  3.000
 A3D  C4B   C5B  O5B   108.97  3.000
 A3D  H4B   C4B  C3B   111.23  3.000
 A3D  H4B   C4B  O4B   107.94  3.000
 A3D  C3B   C4B  O4B   105.70  3.000
 A3D  H4B   C4B  C5B   109.32  3.000
 A3D  C3B   C4B  C5B   111.63  3.000
 A3D  O4B   C4B  C5B   110.91  3.000
 A3D  C1B   O4B  C4B   110.76  3.000
 A3D  H3B   C3B  C2B   111.95  3.000
 A3D  H3B   C3B  O3B   111.79  3.000
 A3D  C2B   C3B  O3B   110.99  3.000
 A3D  H3B   C3B  C4B   111.81  3.000
 A3D  C2B   C3B  C4B   100.74  3.000
 A3D  O3B   C3B  C4B   109.03  3.000
 A3D  HO3A  O3B  C3B   107.98  3.000
 A3D  H2B   C2B  C1B   109.56  3.000
 A3D  H2B   C2B  O2B   111.57  3.000
 A3D  C1B   C2B  O2B   109.88  3.000
 A3D  H2B   C2B  C3B   109.08  3.000
 A3D  C1B   C2B  C3B   101.11  3.000
 A3D  O2B   C2B  C3B   115.09  3.000
 A3D  HO2A  O2B  C2B   108.83  3.000
 A3D  H1B   C1B  N9A   106.08  3.000
 A3D  H1B   C1B  C2B   109.94  3.000
 A3D  N9A   C1B  C2B   113.84  3.000
 A3D  H1B   C1B  O4B   111.60  3.000
 A3D  N9A   C1B  O4B   109.40  3.000
 A3D  C2B   C1B  O4B   106.08  3.000
 A3D  C4A   N9A  C8A   106.49  3.000
 A3D  C4A   N9A  C1B   125.95  3.000
 A3D  C8A   N9A  C1B   127.55  3.000
 A3D  H8A   C8A  N7A   124.44  3.000
 A3D  H8A   C8A  N9A   122.55  3.000
 A3D  N7A   C8A  N9A   112.99  3.000
 A3D  C5A   N7A  C8A   104.63  3.000
 A3D  C4A   C5A  C6A   116.29  3.000
 A3D  C4A   C5A  N7A   110.78  3.000
 A3D  C6A   C5A  N7A   132.92  3.000
 A3D  N1A   C6A  N6A   119.32  3.000
 A3D  N1A   C6A  C5A   117.98  3.000
 A3D  N6A   C6A  C5A   122.69  3.000
 A3D  H62A  N6A  H61A  118.39  3.000
 A3D  H62A  N6A  C6A   120.33  3.000
 A3D  H61A  N6A  C6A   121.08  3.000
 A3D  C2A   N1A  C6A   119.09  3.000
 A3D  H2A   C2A  N3A   116.11  3.000
 A3D  H2A   C2A  N1A   115.41  3.000
 A3D  N3A   C2A  N1A   128.47  3.000
 A3D  C4A   N3A  C2A   111.72  3.000
 A3D  N3A   C4A  C5A   126.44  3.000
 A3D  N3A   C4A  N9A   128.44  3.000
 A3D  C5A   C4A  N9A   105.12  3.000
 A3D  PN    O3   PA    123.98  3.000
 A3D  O5D   PN   O2N   109.85  3.000
 A3D  O5D   PN   O1N   108.74  3.000
 A3D  O2N   PN   O1N   120.22  3.000
 A3D  O5D   PN   O3     93.00  3.000
 A3D  O2N   PN   O3    111.11  3.000
 A3D  O1N   PN   O3    110.50  3.000
 A3D  C5D   O5D  PN    117.99  3.000
 A3D  H52N  C5D  H51N  107.03  3.000
 A3D  H52N  C5D  C4D   108.30  3.000
 A3D  H51N  C5D  C4D   109.86  3.000
 A3D  H52N  C5D  O5D   110.96  3.000
 A3D  H51N  C5D  O5D   112.06  3.000
 A3D  C4D   C5D  O5D   108.56  3.000
 A3D  H4D   C4D  C3D   111.23  3.000
 A3D  H4D   C4D  O4D   107.44  3.000
 A3D  C3D   C4D  O4D   105.25  3.000
 A3D  H4D   C4D  C5D   109.42  3.000
 A3D  C3D   C4D  C5D   112.69  3.000
 A3D  O4D   C4D  C5D   110.63  3.000
 A3D  C1D   O4D  C4D   110.53  3.000
 A3D  H3D   C3D  C2D   111.50  3.000
 A3D  H3D   C3D  O3D   112.18  3.000
 A3D  C2D   C3D  O3D   110.98  3.000
 A3D  H3D   C3D  C4D   111.95  3.000
 A3D  C2D   C3D  C4D   100.92  3.000
 A3D  O3D   C3D  C4D   108.76  3.000
 A3D  HO3N  O3D  C3D   108.24  3.000
 A3D  H2D   C2D  C1D   109.41  3.000
 A3D  H2D   C2D  O2D   111.84  3.000
 A3D  C1D   C2D  O2D   109.90  3.000
 A3D  H2D   C2D  C3D   108.85  3.000
 A3D  C1D   C2D  C3D   100.35  3.000
 A3D  O2D   C2D  C3D   115.81  3.000
 A3D  HO2N  O2D  C2D   109.23  3.000
 A3D  H1D   C1D  N1N   105.32  3.000
 A3D  H1D   C1D  C2D   111.35  3.000
 A3D  N1N   C1D  C2D   110.78  3.000
 A3D  H1D   C1D  O4D   112.10  3.000
 A3D  N1N   C1D  O4D   110.34  3.000
 A3D  C2D   C1D  O4D   107.03  3.000
 A3D  C6N   N1N  C2N   121.68  3.000
 A3D  C6N   N1N  C1D   120.93  3.000
 A3D  C2N   N1N  C1D   117.28  3.000
 A3D  H2N   C2N  C3N   122.04  3.000
 A3D  H2N   C2N  N1N   116.95  3.000
 A3D  C3N   C2N  N1N   121.00  3.000
 A3D  C4N   C3N  C7N   123.57  3.000
 A3D  C4N   C3N  C2N   118.28  3.000
 A3D  C7N   C3N  C2N   118.15  3.000
 A3D  C8N   C7N  O7N   123.18  3.000
 A3D  C8N   C7N  C3N   117.59  3.000
 A3D  O7N   C7N  C3N   119.23  3.000
 A3D  H83N  C8N  H82N  108.98  3.000
 A3D  H83N  C8N  H81N  107.09  3.000
 A3D  H82N  C8N  H81N  108.89  3.000
 A3D  H83N  C8N  C7N   110.67  3.000
 A3D  H82N  C8N  C7N   110.34  3.000
 A3D  H81N  C8N  C7N   110.79  3.000
 A3D  H4N   C4N  C5N   119.43  3.000
 A3D  H4N   C4N  C3N   121.06  3.000
 A3D  C5N   C4N  C3N   119.51  3.000
 A3D  H5N   C5N  C6N   118.72  3.000
 A3D  H5N   C5N  C4N   121.52  3.000
 A3D  C6N   C5N  C4N   119.76  3.000
 A3D  H6N   C6N  C5N   120.26  3.000
 A3D  H6N   C6N  N1N   119.97  3.000
 A3D  C5N   C6N  N1N   119.76  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
 A3D  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 A3D  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 A3D  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 A3D  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 A3D  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 A3D  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 A3D  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 A3D  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 A3D  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 A3D  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 A3D  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 A3D  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 A3D  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 A3D  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 A3D  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 A3D  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 A3D  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 A3D  CONST_18  C4N   C3N  C2N  N1N     0.00   0.0  0
 A3D  CONST_19  C4N   C5N  C6N  N1N     0.00   0.0  0
 A3D  CONST_20  C5N   C6N  N1N  C2N     0.00   0.0  0
 A3D  CONST_21  C5N   C4N  C3N  C2N     0.00   0.0  0
 A3D  CONST_22  C6N   N1N  C2N  C3N     0.00   0.0  0
 A3D  CONST_23  C6N   C5N  C4N  C3N     0.00   0.0  0
 A3D  CONST_24  N7A   C8A  N9A  C1B   180.00   0.0  0
 A3D  CONST_25  C5A   C4A  N9A  C1B   180.00   0.0  0
 A3D  CONST_26  N3A   C4A  N9A  C1B     0.00   0.0  0
 A3D  CONST_27  C3N   C2N  N1N  C1D   180.00   0.0  0
 A3D  CONST_28  C5N   C6N  N1N  C1D   180.00   0.0  0
 A3D  CONST_29  N6A   C6A  C5A  N7A     0.00   0.0  0
 A3D  CONST_30  C4A   C5A  C6A  N6A   180.00   0.0  0
 A3D  CONST_31  C2A   N1A  C6A  N6A   180.00   0.0  0
 A3D  CONST_32  C7N   C3N  C2N  N1N   180.00   0.0  0
 A3D  CONST_33  C5N   C4N  C3N  C7N   180.00   0.0  0
 A3D  CONST_34  H8A   C8A  N9A  C1B     0.00   0.0  0
 A3D  CONST_35  H2A   C2A  N1A  C6A   180.00   0.0  0
 A3D  CONST_36  H2N   C2N  N1N  C1D     0.00   0.0  0
 A3D  CONST_37  H6N   C6N  N1N  C1D     0.00   0.0  0
 A3D  CONST_38  H5N   C5N  C6N  N1N   180.00   0.0  0
 A3D  CONST_39  H4N   C4N  C3N  C2N   180.00   0.0  0
 A3D  CONST_40  H61A  N6A  C6A  C5A     0.00   0.0  0
 A3D  CONST_41  H62A  N6A  C6A  C5A   180.00   0.0  0
 A3D  Var_01    O7N   C7N  C3N  C2N    -1.34  30.0  2
 A3D  Var_02    C4B   C5B  O5B  PA   -152.23  30.0  3
 A3D  Var_03    C4D   C5D  O5D  PN   -146.36  30.0  3
 A3D  Var_04    H81N  C8N  C7N  C3N    59.69  30.0  3
 A3D  Var_05    O1N   PN   O3   PA    -84.13  30.0  3
 A3D  Var_06    O3    PA   O5B  C5B   170.68  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
 A3D  chir_02  C4B  C5B  O4B  C3B  negativ
 A3D  chir_03  C3B  O3B  C4B  C2B  positiv
 A3D  chir_04  C2B  O2B  C3B  C1B  positiv
 A3D  chir_05  C1B  O4B  N9A  C2B  negativ
 A3D  chir_06  C4D  C5D  O4D  C3D  negativ
 A3D  chir_07  C3D  O3D  C4D  C2D  positiv
 A3D  chir_08  C2D  O2D  C3D  C1D  positiv
 A3D  chir_09  C1D  O4D  N1N  C2D  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
 A3D  plan-1  C6A   0.020
 A3D  plan-1  N6A   0.020
 A3D  plan-1  H61A  0.020
 A3D  plan-1  H62A  0.020
 A3D  plan-2  C1D   0.020
 A3D  plan-2  N1N   0.020
 A3D  plan-2  C2N   0.020
 A3D  plan-2  C3N   0.020
 A3D  plan-2  C7N   0.020
 A3D  plan-2  C4N   0.020
 A3D  plan-2  C5N   0.020
 A3D  plan-2  C6N   0.020
 A3D  plan-2  H2N   0.020
 A3D  plan-2  H4N   0.020
 A3D  plan-2  H5N   0.020
 A3D  plan-2  H6N   0.020
 A3D  plan-3  C1B   0.020
 A3D  plan-3  N9A   0.020
 A3D  plan-3  C8A   0.020
 A3D  plan-3  N7A   0.020
 A3D  plan-3  C5A   0.020
 A3D  plan-3  C6A   0.020
 A3D  plan-3  N6A   0.020
 A3D  plan-3  N1A   0.020
 A3D  plan-3  C2A   0.020
 A3D  plan-3  N3A   0.020
 A3D  plan-3  C4A   0.020
 A3D  plan-3  H8A   0.020
 A3D  plan-3  H2A   0.020
 A3D  plan-4  C3N   0.020
 A3D  plan-4  C7N   0.020
 A3D  plan-4  O7N   0.020
 A3D  plan-4  C8N   0.020

