# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 16:54:23 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: 5'-O-[(R)-{[(S)-{[(5aR,6R,7S,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,6,7,8,9a,10-octahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC2=C(N[C@H]3[C@@H](S)[C@@H](S)[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)O[C@H]3N2)C(=O)N1
#
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
 2MD  2MD  5'-O-[(R)-{[(S)-{[(5aR,6R,7S,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,6,7,8,9a,10-octahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine  ligand  73  47  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2MD
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
 2MD  PB    P  P      0   1.345  -1.6122   3.4297   1.0255
 2MD  O3B   O  O2     0  -0.734  -0.9564   3.0512  -0.4288
 2MD  O1B   O  O      0  -0.799  -0.6740   4.2705   1.8318
 2MD  O2B   O  OP    -1  -0.794  -3.0347   3.8530   0.8318
 2MD  O3A   O  O2     0  -0.618  -1.5788   1.8761   1.5694
 2MD  C10   C  CH2    0  -0.149  -2.1181   1.6217   2.8478
 2MD  C11   C  CH1    0   0.035  -1.9304   0.1547   3.1624
 2MD  O11   O  O2     0  -0.475  -0.5532  -0.1062   3.2896
 2MD  C12   C  CH1    0  -0.377  -2.6814  -0.2990   4.4165
 2MD  S12   S  S2     0  -0.199  -2.2463   0.6823   5.8952
 2MD  C13   C  CH1    0  -0.409  -2.4067  -1.7939   4.5861
 2MD  S13   S  S2     0  -0.209  -3.2109  -2.5614   6.0291
 2MD  C14   C  CH1    0  -0.127  -0.9131  -2.1033   4.6228
 2MD  N15   N  NH1    0  -0.659  -0.2884  -1.5246   5.7876
 2MD  C16   C  CR6    0   0.012   1.1132  -1.6158   5.7876
 2MD  C15   C  CR6    0   0.472   1.8274  -1.6510   7.0080
 2MD  O14   O  O      0  -0.517   1.3362  -1.6496   8.1375
 2MD  N17   N  NR16   0  -0.707   3.2113  -1.6928   6.8471
 2MD  C17   C  CR6    0   0.667   3.8283  -1.7136   5.6428
 2MD  N16   N  NH2    0  -0.829   5.1745  -1.8009   5.6312
 2MD  N18   N  N      0  -0.519   3.1643  -1.6967   4.5208
 2MD  C20   C  CR6    0   0.495   1.8164  -1.6537   4.6036
 2MD  N8    N  NH1    0  -0.706   1.1394  -1.6685   3.4243
 2MD  C7    C  CH1    0   0.236  -0.2644  -1.4837   3.3755
 2MD  PA    P  P      0   1.343   0.1789   3.9532  -1.1965
 2MD  O1A   O  O      0  -0.792   1.5514   3.6281  -0.6953
 2MD  O2A   O  OP    -1  -0.795  -0.2764   5.3749  -1.2960
 2MD  O5'   O  O2     0  -0.614  -0.0667   3.2008  -2.6438
 2MD  C5'   C  CH2    0  -0.183   0.9388   3.2866  -3.6252
 2MD  C4'   C  CH1    0  -0.043   1.8894   2.0995  -3.5696
 2MD  O4'   O  O2     0  -0.491   1.1685   0.8618  -3.5589
 2MD  C1'   C  CH1    0   0.223   1.2435   0.2302  -4.7997
 2MD  N9    N  NR5    0  -0.537  -0.0868  -0.1713  -5.2054
 2MD  C4    C  CR56   0   0.506  -0.4138  -1.3005  -5.8884
 2MD  N3    N  N      0  -0.508   0.4263  -2.2745  -6.2643
 2MD  C2    C  CR6    0   0.688  -0.1691  -3.2501  -6.9030
 2MD  N2    N  NH2    0  -0.833   0.5482  -4.2810  -7.3730
 2MD  N1    N  NR16   0  -0.726  -1.5110  -3.2646  -7.1574
 2MD  C6    C  CR6    0   0.503  -2.4334  -2.2800  -6.7829
 2MD  O6    O  O      0  -0.475  -3.6156  -2.4000  -7.0589
 2MD  C5    C  CR56   0  -0.095  -1.7806  -1.2218  -6.0878
 2MD  N7    N  N      0  -0.444  -2.2858  -0.0743  -5.5344
 2MD  C8    C  CR15   0   0.086  -1.2561   0.5261  -5.0219
 2MD  C2'   C  CH1    0  -0.054   1.8980   1.2319  -5.7564
 2MD  O2'   O  OH1    0  -0.652   2.5855   0.5522  -6.7644
 2MD  C3'   C  CH1    0  -0.021   2.7828   2.0327  -4.7967
 2MD  O3'   O  OH1    0  -0.668   3.9478   1.3180  -4.4750
 2MD  H101  H  HCH2   0   0.214  -3.1907   1.8485   2.8805
 2MD  H102  H  HCH2   0   0.215  -1.6284   2.2286   3.6165
 2MD  H11   H  HCH1   0   0.229  -2.3472  -0.4252   2.3209
 2MD  H12   H  HCH1   0   0.308  -3.7518  -0.1679   4.2479
 2MD  HS2   H  HSH1   0   0.201  -3.2937   1.5156   5.8149
 2MD  H13   H  HCH1   0   0.306  -2.8103  -2.2886   3.6976
 2MD  HS3   H  HSH1   0   0.233  -4.4406  -2.0872   5.8012
 2MD  H14   H  HCH1   0   0.260  -0.7770  -3.1939   4.5506
 2MD  HNF   H  HNH1   0   0.368  -0.6844  -1.8477   6.6598
 2MD  HNH   H  HNR6   0   0.420   3.7639  -1.7263   7.6938
 2MD  HNG1  H  HNH2   0   0.406   5.6251  -1.6089   4.7519
 2MD  HNG2  H  HNH2   0   0.407   5.6952  -1.5209   6.4457
 2MD  HN8   H  HNH1   0   0.395   1.6732  -1.6226   2.5714
 2MD  H7    H  HCH1   0   0.243  -0.6537  -1.9992   2.4868
 2MD  H5'1  H  HCH2   0   0.227   0.4354   3.3329  -4.5964
 2MD  H5'2  H  HCH2   0   0.235   1.5342   4.2040  -3.5466
 2MD  H4'   H  HCH1   0   0.264   2.4723   2.1529  -2.6482
 2MD  H1'   H  HCH1   0   0.260   1.8414  -0.6863  -4.7499
 2MD  HN21  H  HNH2   0   0.412   1.5035  -4.3628  -7.0692
 2MD  HN22  H  HNH2   0   0.414   0.0997  -5.1293  -7.6738
 2MD  HN1   H  HNR6   0   0.425  -1.8935  -4.0519  -7.6651
 2MD  H8    H  HCR5   0   0.293  -1.2857   1.4561  -4.4750
 2MD  H2'   H  HCH1   0   0.250   1.1296   1.8929  -6.1758
 2MD  HO2'  H  HOH1   0   0.468   2.7417   1.1594  -7.4946
 2MD  H3'   H  HCH1   0   0.249   3.0141   3.0314  -5.1915
 2MD  HO3'  H  HOH1   0   0.448   4.3291   0.9881  -5.2971

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
 2MD  PB   O3B   single    1.640  0.020  1.640
 2MD  PB   O1B   deloc     1.496  0.020  1.496
 2MD  PB   O2B   deloc     1.497  0.020  1.497
 2MD  PB   O3A   single    1.646  0.020  1.646
 2MD  O3B  PA    single    1.641  0.020  1.641
 2MD  O3A  C10   single    1.411  0.020  1.411
 2MD  C10  C11   single    1.512  0.020  1.512
 2MD  C10  H101  single    0.970  0.020  1.090
 2MD  C10  H102  single    0.970  0.020  1.090
 2MD  C11  O11   single    1.407  0.020  1.407
 2MD  C11  C12   single    1.531  0.020  1.531
 2MD  C11  H11   single    0.970  0.020  1.090
 2MD  O11  C7    single    1.410  0.020  1.410
 2MD  C12  S12   single    1.827  0.020  1.827
 2MD  C12  C13   single    1.529  0.020  1.529
 2MD  C12  H12   single    0.970  0.020  1.090
 2MD  S12  HS2   single    1.200  0.020  1.300
 2MD  C13  S13   single    1.821  0.020  1.821
 2MD  C13  C14   single    1.526  0.020  1.526
 2MD  C13  H13   single    0.970  0.020  1.090
 2MD  S13  HS3   single    1.200  0.020  1.300
 2MD  C14  N15   single    1.443  0.020  1.443
 2MD  C14  C7    single    1.536  0.020  1.536
 2MD  C14  H14   single    0.970  0.020  1.090
 2MD  N15  C16   single    1.405  0.020  1.405
 2MD  N15  HNF   single    0.890  0.020  1.040
 2MD  C16  C15   single    1.414  0.020  1.414
 2MD  C16  C20   double    1.378  0.020  1.378
 2MD  C15  O14   double    1.232  0.020  1.232
 2MD  C15  N17   single    1.394  0.020  1.394
 2MD  N17  C17   single    1.353  0.020  1.353
 2MD  N17  HNH   single    0.860  0.020  1.020
 2MD  C17  N16   single    1.349  0.020  1.349
 2MD  C17  N18   double    1.304  0.020  1.304
 2MD  N16  HNG1  single    0.890  0.020  1.040
 2MD  N16  HNG2  single    0.890  0.020  1.040
 2MD  N18  C20   single    1.351  0.020  1.351
 2MD  C20  N8    single    1.360  0.020  1.360
 2MD  N8   C7    single    1.417  0.020  1.417
 2MD  N8   HN8   single    0.860  0.020  1.020
 2MD  C7   H7    single    0.970  0.020  1.090
 2MD  PA   O1A   deloc     1.497  0.020  1.497
 2MD  PA   O2A   deloc     1.496  0.020  1.496
 2MD  PA   O5'   single    1.650  0.020  1.650
 2MD  O5'  C5'   single    1.408  0.020  1.408
 2MD  C5'  C4'   single    1.522  0.020  1.522
 2MD  C5'  H5'1  single    0.970  0.020  1.090
 2MD  C5'  H5'2  single    0.970  0.020  1.090
 2MD  C4'  O4'   single    1.432  0.020  1.432
 2MD  C4'  C3'   single    1.519  0.020  1.519
 2MD  C4'  H4'   single    0.970  0.020  1.090
 2MD  O4'  C1'   single    1.394  0.020  1.394
 2MD  C1'  N9    single    1.448  0.020  1.448
 2MD  C1'  C2'   single    1.532  0.020  1.532
 2MD  C1'  H1'   single    0.970  0.020  1.090
 2MD  N9   C4    aromatic  1.360  0.020  1.360
 2MD  N9   C8    aromatic  1.374  0.020  1.374
 2MD  C4   N3    single    1.340  0.020  1.340
 2MD  C4   C5    aromatic  1.384  0.020  1.384
 2MD  N3   C2    double    1.309  0.020  1.309
 2MD  C2   N2    single    1.341  0.020  1.341
 2MD  C2   N1    single    1.366  0.020  1.366
 2MD  N2   HN21  single    0.890  0.020  1.040
 2MD  N2   HN22  single    0.890  0.020  1.040
 2MD  N1   C6    single    1.400  0.020  1.400
 2MD  N1   HN1   single    0.860  0.020  1.020
 2MD  C6   O6    double    1.220  0.020  1.220
 2MD  C6   C5    single    1.424  0.020  1.424
 2MD  C5   N7    aromatic  1.370  0.020  1.370
 2MD  N7   C8    aromatic  1.297  0.020  1.297
 2MD  C8   H8    single    0.930  0.020  1.080
 2MD  C2'  O2'   single    1.397  0.020  1.397
 2MD  C2'  C3'   single    1.531  0.020  1.531
 2MD  C2'  H2'   single    0.970  0.020  1.090
 2MD  O2'  HO2'  single    0.850  0.020  0.980
 2MD  C3'  O3'   single    1.404  0.020  1.404
 2MD  C3'  H3'   single    0.970  0.020  1.090
 2MD  O3'  HO3'  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
 2MD  O3A   PB   O2B   109.20  3.000
 2MD  O3A   PB   O1B   109.85  3.000
 2MD  O2B   PB   O1B   120.46  3.000
 2MD  O3A   PB   O3B    93.85  3.000
 2MD  O2B   PB   O3B   109.31  3.000
 2MD  O1B   PB   O3B   110.92  3.000
 2MD  PA    O3B  PB    124.39  3.000
 2MD  C10   O3A  PB    117.50  3.000
 2MD  H102  C10  H101  107.57  3.000
 2MD  H102  C10  C11   109.64  3.000
 2MD  H101  C10  C11   108.41  3.000
 2MD  H102  C10  O3A   111.42  3.000
 2MD  H101  C10  O3A   111.32  3.000
 2MD  C11   C10  O3A   108.43  3.000
 2MD  H11   C11  C12   106.48  3.000
 2MD  H11   C11  O11   109.94  3.000
 2MD  C12   C11  O11   110.55  3.000
 2MD  H11   C11  C10   107.71  3.000
 2MD  C12   C11  C10   113.41  3.000
 2MD  O11   C11  C10   108.67  3.000
 2MD  C7    O11  C11   112.77  3.000
 2MD  H12   C12  C13   108.10  3.000
 2MD  H12   C12  S12   107.10  3.000
 2MD  C13   C12  S12   113.10  3.000
 2MD  H12   C12  C11   108.60  3.000
 2MD  C13   C12  C11   107.02  3.000
 2MD  S12   C12  C11   112.77  3.000
 2MD  HS2   S12  C12    95.70  3.000
 2MD  H13   C13  C14   106.79  3.000
 2MD  H13   C13  S13   106.86  3.000
 2MD  C14   C13  S13   109.13  3.000
 2MD  H13   C13  C12   106.59  3.000
 2MD  C14   C13  C12   112.12  3.000
 2MD  S13   C13  C12   114.86  3.000
 2MD  HS3   S13  C13    96.98  3.000
 2MD  H14   C14  C7    107.09  3.000
 2MD  H14   C14  N15   113.36  3.000
 2MD  C7    C14  N15   108.11  3.000
 2MD  H14   C14  C13   108.67  3.000
 2MD  C7    C14  C13   108.18  3.000
 2MD  N15   C14  C13   111.22  3.000
 2MD  HNF   N15  C16   111.73  3.000
 2MD  HNF   N15  C14   113.50  3.000
 2MD  C16   N15  C14   113.96  3.000
 2MD  C20   C16  C15   118.89  3.000
 2MD  C20   C16  N15   120.74  3.000
 2MD  C15   C16  N15   120.37  3.000
 2MD  N17   C15  O14   120.13  3.000
 2MD  N17   C15  C16   113.73  3.000
 2MD  O14   C15  C16   126.14  3.000
 2MD  HNH   N17  C17   119.69  3.000
 2MD  HNH   N17  C15   116.53  3.000
 2MD  C17   N17  C15   123.77  3.000
 2MD  N18   C17  N16   120.11  3.000
 2MD  N18   C17  N17   122.23  3.000
 2MD  N16   C17  N17   117.62  3.000
 2MD  HNG2  N16  HNG1  114.98  3.000
 2MD  HNG2  N16  C17   119.43  3.000
 2MD  HNG1  N16  C17   116.22  3.000
 2MD  C20   N18  C17   117.11  3.000
 2MD  N8    C20  N18   116.31  3.000
 2MD  N8    C20  C16   119.44  3.000
 2MD  N18   C20  C16   124.25  3.000
 2MD  HN8   N8   C7    119.35  3.000
 2MD  HN8   N8   C20   118.03  3.000
 2MD  C7    N8   C20   121.45  3.000
 2MD  H7    C7   N8    108.53  3.000
 2MD  H7    C7   C14   108.53  3.000
 2MD  N8    C7   C14   109.74  3.000
 2MD  H7    C7   O11   109.66  3.000
 2MD  N8    C7   O11   109.42  3.000
 2MD  C14   C7   O11   110.91  3.000
 2MD  O5'   PA   O2A   109.25  3.000
 2MD  O5'   PA   O1A   109.34  3.000
 2MD  O2A   PA   O1A   120.51  3.000
 2MD  O5'   PA   O3B    93.25  3.000
 2MD  O2A   PA   O3B   110.06  3.000
 2MD  O1A   PA   O3B   111.00  3.000
 2MD  C5'   O5'  PA    118.52  3.000
 2MD  H5'2  C5'  H5'1  106.13  3.000
 2MD  H5'2  C5'  C4'   108.11  3.000
 2MD  H5'1  C5'  C4'   110.65  3.000
 2MD  H5'2  C5'  O5'   112.89  3.000
 2MD  H5'1  C5'  O5'   107.01  3.000
 2MD  C4'   C5'  O5'   111.91  3.000
 2MD  H4'   C4'  C3'   111.71  3.000
 2MD  H4'   C4'  O4'   107.74  3.000
 2MD  C3'   C4'  O4'   105.31  3.000
 2MD  H4'   C4'  C5'   109.04  3.000
 2MD  C3'   C4'  C5'   111.84  3.000
 2MD  O4'   C4'  C5'   111.09  3.000
 2MD  C1'   O4'  C4'   110.96  3.000
 2MD  H1'   C1'  C2'   110.01  3.000
 2MD  H1'   C1'  N9    106.39  3.000
 2MD  C2'   C1'  N9    113.51  3.000
 2MD  H1'   C1'  O4'   111.59  3.000
 2MD  C2'   C1'  O4'   106.41  3.000
 2MD  N9    C1'  O4'   109.01  3.000
 2MD  C8    N9   C4    106.50  3.000
 2MD  C8    N9   C1'   127.15  3.000
 2MD  C4    N9   C1'   126.31  3.000
 2MD  C5    C4   N3    128.33  3.000
 2MD  C5    C4   N9    105.23  3.000
 2MD  N3    C4   N9    126.43  3.000
 2MD  C2    N3   C4    113.17  3.000
 2MD  N1    C2   N2    116.87  3.000
 2MD  N1    C2   N3    123.06  3.000
 2MD  N2    C2   N3    120.04  3.000
 2MD  HN22  N2   HN21  116.45  3.000
 2MD  HN22  N2   C2    120.99  3.000
 2MD  HN21  N2   C2    117.69  3.000
 2MD  HN1   N1   C6    115.62  3.000
 2MD  HN1   N1   C2    118.24  3.000
 2MD  C6    N1   C2    126.15  3.000
 2MD  C5    C6   O6    128.87  3.000
 2MD  C5    C6   N1    110.55  3.000
 2MD  O6    C6   N1    120.58  3.000
 2MD  N7    C5   C6    130.55  3.000
 2MD  N7    C5   C4    110.71  3.000
 2MD  C6    C5   C4    118.74  3.000
 2MD  C8    N7   C5    104.74  3.000
 2MD  H8    C8   N7    125.25  3.000
 2MD  H8    C8   N9    121.90  3.000
 2MD  N7    C8   N9    112.81  3.000
 2MD  H2'   C2'  C3'   109.22  3.000
 2MD  H2'   C2'  O2'   111.23  3.000
 2MD  C3'   C2'  O2'   114.98  3.000
 2MD  H2'   C2'  C1'   109.48  3.000
 2MD  C3'   C2'  C1'   101.39  3.000
 2MD  O2'   C2'  C1'   110.05  3.000
 2MD  HO2'  O2'  C2'   108.69  3.000
 2MD  H3'   C3'  O3'   111.74  3.000
 2MD  H3'   C3'  C2'   111.83  3.000
 2MD  O3'   C3'  C2'   110.90  3.000
 2MD  H3'   C3'  C4'   111.97  3.000
 2MD  O3'   C3'  C4'   108.97  3.000
 2MD  C2'   C3'  C4'   100.91  3.000
 2MD  HO3'  O3'  C3'   107.86  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
 2MD  CONST_01  N7    C5   C4   N9      0.00   0.0  0
 2MD  CONST_02  C5    N7   C8   N9      0.00   0.0  0
 2MD  CONST_03  N7    C8   N9   C4      0.00   0.0  0
 2MD  CONST_04  C8    N7   C5   C4      0.00   0.0  0
 2MD  CONST_05  C8    N9   C4   C5      0.00   0.0  0
 2MD  CONST_06  N3    C4   N9   C1'     0.00   0.0  0
 2MD  CONST_07  C5    C4   N9   C1'   180.00   0.0  0
 2MD  CONST_08  N7    C8   N9   C1'   180.00   0.0  0
 2MD  CONST_09  C17   N17  C15  C16     0.00   0.0  0
 2MD  CONST_10  C17   N18  C20  C16     0.00   0.0  0
 2MD  CONST_11  C7    N8   C20  C16     0.00   0.0  0
 2MD  CONST_12  N18   C17  N17  C15     0.00   0.0  0
 2MD  CONST_13  C20   N18  C17  N17     0.00   0.0  0
 2MD  CONST_14  N8    C20  N18  C17   180.00   0.0  0
 2MD  CONST_15  C7    N8   C20  N18   180.00   0.0  0
 2MD  CONST_16  N1    C2   N3   C4      0.00   0.0  0
 2MD  CONST_17  C6    N1   C2   N3      0.00   0.0  0
 2MD  CONST_18  C5    C6   N1   C2      0.00   0.0  0
 2MD  CONST_19  N16   C17  N17  C15   180.00   0.0  0
 2MD  CONST_20  C17   N17  C15  O14   180.00   0.0  0
 2MD  CONST_21  C20   N18  C17  N16   180.00   0.0  0
 2MD  CONST_22  N2    C2   N3   C4    180.00   0.0  0
 2MD  CONST_23  O6    C6   N1   C2    180.00   0.0  0
 2MD  CONST_24  C6    N1   C2   N2    180.00   0.0  0
 2MD  CONST_25  H8    C8   N9   C1'     0.00   0.0  0
 2MD  CONST_26  HNH   N17  C15  C16   180.00   0.0  0
 2MD  CONST_27  HN8   N8   C20  C16   180.00   0.0  0
 2MD  CONST_28  HN1   N1   C2   N3    180.00   0.0  0
 2MD  CONST_29  HNG1  N16  C17  N17   180.00   0.0  0
 2MD  CONST_31  HN21  N2   C2   N3      0.00   0.0  0
 2MD  CONST_32  HN22  N2   C2   N3    180.00   0.0  0
 2MD  Var_01    C15   C16  N15  C14  -152.58  30.0  1
 2MD  Var_02    C11   C10  O3A  PB   -177.67  30.0  3
 2MD  Var_03    C4'   C5'  O5'  PA     93.69  30.0  3
 2MD  Var_04    O1A   PA   O3B  PB     83.85  30.0  3

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
 2MD  chir_02  C11  C10  O11  C12  negativ
 2MD  chir_03  C12  S12  C11  C13  negativ
 2MD  chir_04  C13  S13  C12  C14  negativ
 2MD  chir_05  C14  N15  C13  C7   negativ
 2MD  chir_06  C7   O11  N8   C14  negativ
 2MD  chir_08  C4'  C5'  O4'  C3'  negativ
 2MD  chir_09  C1'  O4'  N9   C2'  negativ
 2MD  chir_10  C2'  O2'  C1'  C3'  negativ
 2MD  chir_11  C3'  O3'  C4'  C2'  positiv

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
 2MD  plan-1  C1'   0.020
 2MD  plan-1  N9    0.020
 2MD  plan-1  C4    0.020
 2MD  plan-1  N3    0.020
 2MD  plan-1  C2    0.020
 2MD  plan-1  N2    0.020
 2MD  plan-1  N1    0.020
 2MD  plan-1  C6    0.020
 2MD  plan-1  O6    0.020
 2MD  plan-1  C5    0.020
 2MD  plan-1  N7    0.020
 2MD  plan-1  C8    0.020
 2MD  plan-1  HN21  0.020
 2MD  plan-1  HN22  0.020
 2MD  plan-1  HN1   0.020
 2MD  plan-1  H8    0.020
 2MD  plan-2  N15   0.020
 2MD  plan-2  C16   0.020
 2MD  plan-2  C15   0.020
 2MD  plan-2  O14   0.020
 2MD  plan-2  N17   0.020
 2MD  plan-2  C17   0.020
 2MD  plan-2  N16   0.020
 2MD  plan-2  N18   0.020
 2MD  plan-2  C20   0.020
 2MD  plan-2  N8    0.020
 2MD  plan-2  C7    0.020
 2MD  plan-2  HNH   0.020
 2MD  plan-2  HNG1  0.020
 2MD  plan-2  HNG2  0.020
 2MD  plan-2  HN8   0.020
 2MD  plan-3  C14   0.020
 2MD  plan-3  N15   0.020
 2MD  plan-3  C16   0.020
 2MD  plan-3  HNF   0.020

