# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Oct  4 21:04:02 2022
#   Inital geometry file: a 259 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)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]6NC(=O)NC(=O)[C@]67[C@@H](C[C@](C)(N)N7c2cc1C)c8ccccc8
#
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
 D51  D51  "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate"  ligand  112  64  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_D51
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
 D51  P     P  P     0   1.482   -4.3764  64.9758  91.2443
 D51  N1    N  NH1   0  -0.684   -9.0311  59.6435  85.2069
 D51  C2    C  C     0   0.660  -10.3144  59.2164  85.2310
 D51  O2    O  O     0  -0.469  -10.9206  58.9252  86.2418
 D51  N3    N  NH1   0  -0.699  -10.9197  59.1327  83.9819
 D51  C4    C  C     0   0.573  -10.3027  59.2251  82.7560
 D51  O4    O  O     0  -0.402  -10.9373  59.1812  81.7306
 D51  N5    N  NT    0  -0.540   -8.1918  59.8481  81.6443
 D51  C6    C  CR16  0  -0.382   -7.1425  61.7682  80.6019
 D51  C7    C  CR6   0   0.053   -6.1975  62.7877  80.5828
 D51  C8    C  CR6   0   0.068   -5.5003  63.0726  81.7605
 D51  C9    C  CR16  0  -0.407   -5.8144  62.3761  82.9233
 D51  PA    P  P     0   1.466   -5.8811  66.8784  89.4834
 D51  C1'   C  CH2   0  -0.391   -6.3605  60.6638  85.2927
 D51  C10   C  CH1   0   0.129   -8.5198  60.2823  84.0206
 D51  N10   N  NT    0  -0.542   -7.1282  60.6381  84.0758
 D51  N1A   N  N     0  -0.472   -5.6366  76.4124  85.9091
 D51  O1A   O  O     0  -0.678   -5.5127  67.1348  88.0804
 D51  C1B   C  CH1   0   0.211   -6.9888  72.0474  88.1814
 D51  O1P   O  O     0  -0.666   -2.9371  64.7994  91.4785
 D51  C2'   C  CH1   0   0.011   -6.7651  61.7083  86.3516
 D51  O2'   O  OH1   0  -0.657   -7.1363  62.8886  85.6909
 D51  C2A   C  CR16  0   0.045   -6.8260  75.9256  86.2521
 D51  O2A   O  OH1   0  -0.756   -7.0970  65.9271  89.7866
 D51  C2B   C  CH1   0  -0.013   -7.1692  70.7598  87.3804
 D51  O2B   O  OH1   0  -0.649   -7.8503  71.0353  86.1999
 D51  O2P   O  OH1   0  -0.720   -5.3266  65.1697  92.4970
 D51  C3'   C  CH1   0  -0.021   -5.5889  61.9495  87.3177
 D51  O3'   O  OH1   0  -0.660   -4.9692  60.7480  87.7212
 D51  N3A   N  N     0  -0.455   -7.1040  74.7826  86.8548
 D51  C3B   C  CH1   0  -0.050   -7.8866  69.8816  88.4029
 D51  O3B   O  OH1   0  -0.663   -9.2335  70.2700  88.4311
 D51  O3P   O  O2    0  -0.696   -4.6072  66.2616  90.2875
 D51  C4'   C  CH1   0   0.011   -6.0106  62.6256  88.6353
 D51  O4'   O  OH1   0  -0.696   -7.0429  63.5953  88.4531
 D51  C4A   C  CR56  0   0.488   -6.0017  74.0868  87.1219
 D51  C4B   C  CH1   0  -0.029   -7.1512  70.2816  89.6872
 D51  O4B   O  O2    0  -0.493   -6.7584  71.6432  89.5038
 D51  C4X   C  CT    0   0.023   -8.7740  59.3275  82.8522
 D51  C5'   C  CH2   0  -0.213   -4.8061  63.3040  89.2490
 D51  O5'   O  O2    0  -0.587   -5.1705  63.7908  90.5448
 D51  C5A   C  CR56  0  -0.010   -4.6999  74.4622  86.8320
 D51  C5B   C  CH2   0  -0.202   -5.8986  69.4705  89.9919
 D51  O5B   O  O2    0  -0.574   -6.2847  68.1405  90.3586
 D51  C5X   C  CR6   0   0.251   -7.3870  60.9980  81.7340
 D51  C6A   C  CR6   0   0.459   -4.5373  75.7018  86.1862
 D51  N6A   N  NH2   0  -0.816   -3.3433  76.1868  85.8438
 D51  N7A   N  N     0  -0.446   -3.8119  73.5036  87.2480
 D51  C8A   C  CR15  0   0.106   -4.5575  72.5749  87.7669
 D51  C8M   C  CH3   0  -0.736   -4.4487  64.1437  81.7844
 D51  C9A   C  CR6   0   0.364   -6.7565  61.3499  82.9398
 D51  N9A   N  NR5   0  -0.540   -5.8956  72.8665  87.7264
 D51  NAA   N  NH2   0  -0.789   -6.3330  58.8276  80.4821
 D51  CAB   C  CR16  0  -0.270   -4.8800  57.0766  85.5762
 D51  CAD   C  CR16  0  -0.247   -6.1728  56.7705  85.9757
 D51  CAE   C  CR16  0  -0.250   -4.6741  57.6427  84.3243
 D51  CAH   C  CR16  0  -0.313   -7.2431  57.0424  85.1332
 D51  CAI   C  CR16  0  -0.315   -5.7462  57.9090  83.4842
 D51  CAL   C  CH2   0  -0.467   -8.0909  57.4792  81.5231
 D51  CAM   C  CH1   0  -0.372   -8.2589  57.8592  83.0002
 D51  CAN   C  CH3   0  -0.660   -8.5566  58.7883  79.4152
 D51  CAO   C  CT    0   0.274   -7.7698  58.7602  80.7265
 D51  CAP   C  CR6   0   0.173   -7.0509  57.6230  83.8806
 D51  HN1   H  HNH1  0   0.421   -8.6463  59.8679  86.1112
 D51  HN3   H  HNH1  0   0.419  -11.9094  58.9196  83.9885
 D51  H6    H  HCR6  0   0.253   -7.6810  61.5366  79.6904
 D51  H9    H  HCR6  0   0.247   -5.3073  62.6530  83.8375
 D51  H1'   H  HCH2  0   0.287   -6.3855  59.6702  85.7452
 D51  H1'A  H  HCH2  0   0.264   -5.3220  60.8174  84.9913
 D51  H10   H  HCH1  0   0.266   -9.1030  61.2038  83.8308
 D51  H1B   H  HCH1  0   0.263   -7.8874  72.6688  88.1025
 D51  H2'   H  HCH1  0   0.209   -7.6096  61.3096  86.9379
 D51  HO2'  H  HOH1  0   0.449   -7.3489  63.5512  86.3580
 D51  H2A   H  HCR6  0   0.250   -7.6755  76.5518  86.0006
 D51  HO2A  H  HOH1  0   0.505   -7.0986  65.0678  89.2865
 D51  H2B   H  HCH1  0   0.249   -6.1826  70.3163  87.1850
 D51  HO2B  H  HOH1  0   0.463   -7.7847  70.2725  85.6165
 D51  HO2P  H  HOH1  0   0.508   -4.9188  65.6321  93.2428
 D51  H3'   H  HCH1  0   0.238   -4.8790  62.5986  86.7830
 D51  HO3'  H  HOH1  0   0.464   -4.2831  60.5163  87.0880
 D51  H3B   H  HCH1  0   0.256   -7.7798  68.8159  88.1720
 D51  HO3B  H  HOH1  0   0.457   -9.6900  69.7482  89.0990
 D51  H4'   H  HCH1  0   0.270   -6.3736  61.8405  89.3075
 D51  HO4'  H  HOH1  0   0.494   -7.8958  63.1855  88.6452
 D51  H4B   H  HCH1  0   0.268   -7.8233  70.2216  90.5498
 D51  H5'   H  HCH2  0   0.280   -3.9884  62.5886  89.3396
 D51  H5'A  H  HCH2  0   0.254   -4.4726  64.1189  88.5970
 D51  H5B   H  HCH2  0   0.248   -5.2127  69.4658  89.1424
 D51  H5BA  H  HCH2  0   0.273   -5.3744  69.9048  90.8434
 D51  HN6A  H  HNH2  0   0.403   -3.2703  77.0753  85.3789
 D51  HN6B  H  HNH2  0   0.411   -2.4995  75.6755  86.0342
 D51  H7M   H  HCH3  0   0.237   -6.1205  64.6306  79.4590
 D51  H7MA  H  HCH3  0   0.237   -4.8998  63.4636  78.9947
 D51  H7MB  H  HCH3  0   0.246   -6.5736  63.2194  78.5088
 D51  H8A   H  HCR5  0   0.302   -4.1892  71.6580  88.2028
 D51  H8M   H  HCH3  0   0.238   -4.8569  65.1192  81.5100
 D51  H8MA  H  HCH3  0   0.246   -3.9992  64.2391  82.7721
 D51  H8MB  H  HCH3  0   0.238   -3.6461  63.9310  81.0747
 D51  HNAA  H  HNH2  0   0.354   -6.0536  57.9771  80.0075
 D51  HNAB  H  HNH2  0   0.360   -6.1175  59.5804  79.8380
 D51  HAD   H  HCR6  0   0.247   -6.3521  56.3156  86.9417
 D51  HAE   H  HCR6  0   0.243   -3.6688  57.8781  83.9968
 D51  HAH   H  HCR6  0   0.244   -8.2463  56.7904  85.4569
 D51  HAI   H  HCR6  0   0.291   -5.5720  58.3422  82.5063
 D51  HAL   H  HCH2  0   0.264   -9.0235  57.0460  81.1590
 D51  HALA  H  HCH2  0   0.263   -7.3204  56.7216  81.3773
 D51  HAM   H  HCH1  0   0.278   -9.0548  57.2404  83.4218
 D51  HAN   H  HCH3  0   0.221   -8.3003  57.9149  78.8117
 D51  HANA  H  HCH3  0   0.234   -9.6297  58.7773  79.5913
 D51  HANB  H  HCH3  0   0.227   -8.3156  59.6749  78.8263
 D51  C7M   C  CH3   0  -0.737   -5.9370  63.5623  79.3237
 D51  HAB   H  HCR6  0   0.247   -4.0414  56.8670  86.2280

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
 D51  O3P  P     single    1.619  0.020  1.619
 D51  O5'  P     single    1.589  0.020  1.589
 D51  P    O1P   double    1.469  0.020  1.469
 D51  P    O2P   single    1.584  0.020  1.584
 D51  C10  N1    single    1.441  0.020  1.441
 D51  N1   C2    single    1.353  0.020  1.353
 D51  N1   HN1   single    0.890  0.020  1.040
 D51  N3   C2    single    1.391  0.020  1.391
 D51  C2   O2    double    1.214  0.020  1.214
 D51  C4   N3    single    1.376  0.020  1.376
 D51  N3   HN3   single    0.860  0.020  1.020
 D51  O4   C4    double    1.207  0.020  1.207
 D51  C4X  C4    single    1.535  0.020  1.535
 D51  CAO  N5    single    1.485  0.020  1.485
 D51  C5X  N5    single    1.406  0.020  1.406
 D51  N5   C4X   single    1.438  0.020  1.438
 D51  C7   C6    aromatic  1.390  0.020  1.390
 D51  C6   C5X   aromatic  1.391  0.020  1.391
 D51  C6   H6    single    0.930  0.020  1.080
 D51  C7M  C7    single    1.501  0.020  1.501
 D51  C7   C8    aromatic  1.398  0.020  1.398
 D51  C8M  C8    single    1.501  0.020  1.501
 D51  C8   C9    aromatic  1.391  0.020  1.391
 D51  C9   C9A   aromatic  1.393  0.020  1.393
 D51  C9   H9    single    0.930  0.020  1.080
 D51  O1A  PA    double    1.473  0.020  1.473
 D51  O2A  PA    single    1.573  0.020  1.573
 D51  PA   O3P   single    1.628  0.020  1.628
 D51  PA   O5B   single    1.588  0.020  1.588
 D51  N10  C1'   single    1.439  0.020  1.439
 D51  C1'  C2'   single    1.541  0.020  1.541
 D51  C1'  H1'   single    0.970  0.020  1.090
 D51  C1'  H1'A  single    0.970  0.020  1.090
 D51  C4X  C10   single    1.530  0.020  1.530
 D51  N10  C10   single    1.437  0.020  1.437
 D51  C10  H10   single    0.970  0.020  1.090
 D51  C9A  N10   single    1.391  0.020  1.391
 D51  C6A  N1A   aromatic  1.338  0.020  1.338
 D51  N1A  C2A   aromatic  1.330  0.020  1.330
 D51  C2B  C1B   single    1.527  0.020  1.527
 D51  N9A  C1B   single    1.440  0.020  1.440
 D51  C1B  O4B   single    1.402  0.020  1.402
 D51  C1B  H1B   single    0.970  0.020  1.090
 D51  O2'  C2'   single    1.403  0.020  1.403
 D51  C2'  C3'   single    1.541  0.020  1.541
 D51  C2'  H2'   single    0.970  0.020  1.090
 D51  O2'  HO2'  single    0.850  0.020  0.980
 D51  N3A  C2A   aromatic  1.322  0.020  1.322
 D51  C2A  H2A   single    0.930  0.020  1.080
 D51  O2A  HO2A  single    0.850  0.020  0.980
 D51  O2B  C2B   single    1.390  0.020  1.390
 D51  C2B  C3B   single    1.527  0.020  1.527
 D51  C2B  H2B   single    0.970  0.020  1.090
 D51  O2B  HO2B  single    0.850  0.020  0.980
 D51  O2P  HO2P  single    0.850  0.020  0.980
 D51  C3'  O3'   single    1.411  0.020  1.411
 D51  C3'  C4'   single    1.540  0.020  1.540
 D51  C3'  H3'   single    0.970  0.020  1.090
 D51  O3'  HO3'  single    0.850  0.020  0.980
 D51  C4A  N3A   aromatic  1.331  0.020  1.331
 D51  C3B  O3B   single    1.402  0.020  1.402
 D51  C3B  C4B   single    1.533  0.020  1.533
 D51  C3B  H3B   single    0.970  0.020  1.090
 D51  O3B  HO3B  single    0.850  0.020  0.980
 D51  O4'  C4'   single    1.428  0.020  1.428
 D51  C4'  C5'   single    1.513  0.020  1.513
 D51  C4'  H4'   single    0.970  0.020  1.090
 D51  O4'  HO4'  single    0.850  0.020  0.980
 D51  N9A  C4A   aromatic  1.366  0.020  1.366
 D51  C5A  C4A   aromatic  1.386  0.020  1.386
 D51  C4B  O4B   single    1.429  0.020  1.429
 D51  C4B  C5B   single    1.523  0.020  1.523
 D51  C4B  H4B   single    0.970  0.020  1.090
 D51  CAM  C4X   single    1.563  0.020  1.563
 D51  C5'  O5'   single    1.431  0.020  1.431
 D51  C5'  H5'   single    0.970  0.020  1.090
 D51  C5'  H5'A  single    0.970  0.020  1.090
 D51  N7A  C5A   aromatic  1.371  0.020  1.371
 D51  C5A  C6A   aromatic  1.407  0.020  1.407
 D51  O5B  C5B   single    1.433  0.020  1.433
 D51  C5B  H5B   single    0.970  0.020  1.090
 D51  C5B  H5BA  single    0.970  0.020  1.090
 D51  C5X  C9A   aromatic  1.405  0.020  1.405
 D51  N6A  C6A   single    1.333  0.020  1.333
 D51  N6A  HN6A  single    0.860  0.020  1.020
 D51  N6A  HN6B  single    0.860  0.020  1.020
 D51  C8A  N7A   aromatic  1.299  0.020  1.299
 D51  C7M  H7M   single    0.970  0.020  1.090
 D51  C7M  H7MA  single    0.970  0.020  1.090
 D51  C7M  H7MB  single    0.970  0.020  1.090
 D51  C8A  N9A   aromatic  1.370  0.020  1.370
 D51  C8A  H8A   single    0.930  0.020  1.080
 D51  C8M  H8M   single    0.970  0.020  1.090
 D51  C8M  H8MA  single    0.970  0.020  1.090
 D51  C8M  H8MB  single    0.970  0.020  1.090
 D51  NAA  CAO   single    1.459  0.020  1.459
 D51  NAA  HNAA  single    0.890  0.020  1.040
 D51  NAA  HNAB  single    0.890  0.020  1.040
 D51  CAE  CAB   aromatic  1.389  0.020  1.389
 D51  CAB  CAD   aromatic  1.387  0.020  1.387
 D51  CAB  HAB   single    0.930  0.020  1.080
 D51  CAH  CAD   aromatic  1.389  0.020  1.389
 D51  CAD  HAD   single    0.930  0.020  1.080
 D51  CAI  CAE   aromatic  1.388  0.020  1.388
 D51  CAE  HAE   single    0.930  0.020  1.080
 D51  CAP  CAH   aromatic  1.394  0.020  1.394
 D51  CAH  HAH   single    0.930  0.020  1.080
 D51  CAI  CAP   aromatic  1.393  0.020  1.393
 D51  CAI  HAI   single    0.930  0.020  1.080
 D51  CAO  CAL   single    1.542  0.020  1.542
 D51  CAL  CAM   single    1.534  0.020  1.534
 D51  CAL  HAL   single    0.970  0.020  1.090
 D51  CAL  HALA  single    0.970  0.020  1.090
 D51  CAM  CAP   single    1.513  0.020  1.513
 D51  CAM  HAM   single    0.970  0.020  1.090
 D51  CAN  CAO   single    1.530  0.020  1.530
 D51  CAN  HAN   single    0.970  0.020  1.090
 D51  CAN  HANA  single    0.970  0.020  1.090
 D51  CAN  HANB  single    0.970  0.020  1.090

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
 D51  O5'   P    O3P   105.12  3.000
 D51  O5'   P    O2P    98.02  3.000
 D51  O3P   P    O2P   106.53  3.000
 D51  O2P   P    O1P   118.45  3.000
 D51  O5'   P    O1P   118.06  3.000
 D51  O3P   P    O1P   109.22  3.000
 D51  HN1   N1   C10   120.29  3.000
 D51  HN1   N1   C2    114.61  3.000
 D51  C10   N1   C2    119.42  3.000
 D51  N3    C2   O2    121.07  3.000
 D51  O2    C2   N1    124.35  3.000
 D51  N3    C2   N1    114.58  3.000
 D51  HN3   N3   C4    117.29  3.000
 D51  HN3   N3   C2    115.62  3.000
 D51  C4    N3   C2    126.96  3.000
 D51  C4X   C4   O4    125.41  3.000
 D51  C4X   C4   N3    113.28  3.000
 D51  O4    C4   N3    121.26  3.000
 D51  CAO   N5   C5X   118.42  3.000
 D51  C5X   N5   C4X   118.29  3.000
 D51  CAO   N5   C4X   111.65  3.000
 D51  H6    C6   C5X   118.61  3.000
 D51  H6    C6   C7    118.88  3.000
 D51  C5X   C6   C7    122.46  3.000
 D51  C7M   C7   C8    120.99  3.000
 D51  C8    C7   C6    118.48  3.000
 D51  C7M   C7   C6    120.52  3.000
 D51  C8M   C8   C9    120.13  3.000
 D51  C9    C8   C7    119.30  3.000
 D51  C8M   C8   C7    120.54  3.000
 D51  H9    C9   C9A   119.71  3.000
 D51  H9    C9   C8    118.19  3.000
 D51  C9A   C9   C8    122.10  3.000
 D51  O5B   PA   O3P   103.16  3.000
 D51  O5B   PA   O2A   100.25  3.000
 D51  O3P   PA   O2A   106.29  3.000
 D51  O5B   PA   O1A   116.76  3.000
 D51  O3P   PA   O1A   109.92  3.000
 D51  O2A   PA   O1A   118.82  3.000
 D51  H1'A  C1'  H1'   105.31  3.000
 D51  H1'A  C1'  C2'   110.11  3.000
 D51  H1'   C1'  C2'   109.01  3.000
 D51  H1'A  C1'  N10   106.05  3.000
 D51  H1'   C1'  N10   108.79  3.000
 D51  C2'   C1'  N10   116.94  3.000
 D51  H10   C10  C4X   107.52  3.000
 D51  H10   C10  N10   108.09  3.000
 D51  C4X   C10  N10   110.16  3.000
 D51  H10   C10  N1    108.86  3.000
 D51  N10   C10  N1    114.93  3.000
 D51  C4X   C10  N1    107.04  3.000
 D51  C9A   N10  C10   110.73  3.000
 D51  C9A   N10  C1'   122.60  3.000
 D51  C10   N10  C1'   123.60  3.000
 D51  C6A   N1A  C2A   119.13  3.000
 D51  H1B   C1B  N9A   106.10  3.000
 D51  H1B   C1B  O4B   111.49  3.000
 D51  N9A   C1B  O4B   109.71  3.000
 D51  H1B   C1B  C2B   110.10  3.000
 D51  O4B   C1B  C2B   105.73  3.000
 D51  N9A   C1B  C2B   113.81  3.000
 D51  H2'   C2'  C3'   107.93  3.000
 D51  H2'   C2'  O2'   110.61  3.000
 D51  C3'   C2'  O2'   111.44  3.000
 D51  H2'   C2'  C1'   108.74  3.000
 D51  C3'   C2'  C1'   109.66  3.000
 D51  O2'   C2'  C1'   108.42  3.000
 D51  HO2'  O2'  C2'   108.11  3.000
 D51  H2A   C2A  N3A   116.12  3.000
 D51  H2A   C2A  N1A   115.41  3.000
 D51  N3A   C2A  N1A   128.48  3.000
 D51  HO2A  O2A  PA    115.27  3.000
 D51  H2B   C2B  C3B   107.98  3.000
 D51  H2B   C2B  O2B   111.63  3.000
 D51  C3B   C2B  O2B   116.89  3.000
 D51  H2B   C2B  C1B   109.11  3.000
 D51  C3B   C2B  C1B   100.90  3.000
 D51  O2B   C2B  C1B   109.64  3.000
 D51  HO2B  O2B  C2B   108.91  3.000
 D51  HO2P  O2P  P     114.53  3.000
 D51  H3'   C3'  C4'   109.48  3.000
 D51  H3'   C3'  O3'   110.98  3.000
 D51  C4'   C3'  O3'   104.44  3.000
 D51  H3'   C3'  C2'   106.27  3.000
 D51  C4'   C3'  C2'   113.33  3.000
 D51  O3'   C3'  C2'   112.41  3.000
 D51  HO3'  O3'  C3'   109.28  3.000
 D51  C4A   N3A  C2A   111.68  3.000
 D51  H3B   C3B  C4B   112.56  3.000
 D51  H3B   C3B  O3B   111.55  3.000
 D51  C4B   C3B  O3B   111.82  3.000
 D51  H3B   C3B  C2B   111.87  3.000
 D51  C4B   C3B  C2B   100.69  3.000
 D51  O3B   C3B  C2B   107.79  3.000
 D51  HO3B  O3B  C3B   108.62  3.000
 D51  PA    O3P  P     134.78  3.000
 D51  H4'   C4'  C5'   109.66  3.000
 D51  H4'   C4'  O4'   108.99  3.000
 D51  C5'   C4'  O4'   108.83  3.000
 D51  H4'   C4'  C3'   107.53  3.000
 D51  C5'   C4'  C3'   109.03  3.000
 D51  O4'   C4'  C3'   112.76  3.000
 D51  HO4'  O4'  C4'   108.96  3.000
 D51  N9A   C4A  C5A   105.17  3.000
 D51  C5A   C4A  N3A   126.49  3.000
 D51  N9A   C4A  N3A   128.34  3.000
 D51  H4B   C4B  C5B   108.54  3.000
 D51  H4B   C4B  O4B   108.79  3.000
 D51  C5B   C4B  O4B   107.88  3.000
 D51  H4B   C4B  C3B   110.56  3.000
 D51  C5B   C4B  C3B   115.03  3.000
 D51  O4B   C4B  C3B   105.84  3.000
 D51  C4B   O4B  C1B   110.53  3.000
 D51  CAM   C4X  C10   117.34  3.000
 D51  CAM   C4X  N5    106.62  3.000
 D51  C10   C4X  N5    110.37  3.000
 D51  CAM   C4X  C4    105.75  3.000
 D51  C10   C4X  C4    104.77  3.000
 D51  N5    C4X  C4    112.00  3.000
 D51  H5'A  C5'  H5'   108.01  3.000
 D51  H5'A  C5'  O5'   111.30  3.000
 D51  H5'   C5'  O5'   109.81  3.000
 D51  H5'A  C5'  C4'   109.55  3.000
 D51  H5'   C5'  C4'   109.67  3.000
 D51  O5'   C5'  C4'   108.49  3.000
 D51  C5'   O5'  P     121.67  3.000
 D51  N7A   C5A  C6A   132.86  3.000
 D51  C6A   C5A  C4A   116.31  3.000
 D51  N7A   C5A  C4A   110.83  3.000
 D51  H5BA  C5B  H5B   107.90  3.000
 D51  H5BA  C5B  O5B   107.42  3.000
 D51  H5B   C5B  O5B   111.38  3.000
 D51  H5BA  C5B  C4B   109.85  3.000
 D51  H5B   C5B  C4B   111.31  3.000
 D51  O5B   C5B  C4B   108.90  3.000
 D51  C5B   O5B  PA    121.88  3.000
 D51  C9A   C5X  C6    118.74  3.000
 D51  C9A   C5X  N5    121.07  3.000
 D51  C6    C5X  N5    120.09  3.000
 D51  N6A   C6A  C5A   122.80  3.000
 D51  N6A   C6A  N1A   119.30  3.000
 D51  C5A   C6A  N1A   117.90  3.000
 D51  HN6B  N6A  HN6A  118.44  3.000
 D51  HN6B  N6A  C6A   121.21  3.000
 D51  HN6A  N6A  C6A   120.34  3.000
 D51  C8A   N7A  C5A   104.43  3.000
 D51  H8A   C8A  N9A   121.71  3.000
 D51  H8A   C8A  N7A   124.92  3.000
 D51  N9A   C8A  N7A   113.37  3.000
 D51  H8MB  C8M  H8MA  107.64  3.000
 D51  H8MB  C8M  H8M   106.57  3.000
 D51  H8MA  C8M  H8M   107.68  3.000
 D51  H8MB  C8M  C8    111.43  3.000
 D51  H8MA  C8M  C8    111.47  3.000
 D51  H8M   C8M  C8    111.80  3.000
 D51  C5X   C9A  N10   116.91  3.000
 D51  C5X   C9A  C9    118.53  3.000
 D51  N10   C9A  C9    124.56  3.000
 D51  C8A   N9A  C4A   106.20  3.000
 D51  C8A   N9A  C1B   127.67  3.000
 D51  C4A   N9A  C1B   126.09  3.000
 D51  HNAB  NAA  HNAA  105.49  3.000
 D51  HNAB  NAA  CAO   110.49  3.000
 D51  HNAA  NAA  CAO   108.14  3.000
 D51  HAB   CAB  CAE   120.44  3.000
 D51  HAB   CAB  CAD   120.38  3.000
 D51  CAE   CAB  CAD   119.18  3.000
 D51  HAD   CAD  CAH   119.72  3.000
 D51  HAD   CAD  CAB   120.27  3.000
 D51  CAH   CAD  CAB   120.02  3.000
 D51  HAE   CAE  CAI   119.49  3.000
 D51  HAE   CAE  CAB   119.90  3.000
 D51  CAI   CAE  CAB   120.60  3.000
 D51  HAH   CAH  CAP   119.53  3.000
 D51  HAH   CAH  CAD   119.12  3.000
 D51  CAP   CAH  CAD   121.35  3.000
 D51  HAI   CAI  CAP   119.30  3.000
 D51  HAI   CAI  CAE   119.92  3.000
 D51  CAP   CAI  CAE   120.78  3.000
 D51  HALA  CAL  HAL   106.47  3.000
 D51  HALA  CAL  CAO   111.15  3.000
 D51  HAL   CAL  CAO   109.60  3.000
 D51  HALA  CAL  CAM   112.22  3.000
 D51  HAL   CAL  CAM   109.03  3.000
 D51  CAO   CAL  CAM   108.32  3.000
 D51  HAM   CAM  CAP   105.57  3.000
 D51  HAM   CAM  CAL   108.12  3.000
 D51  CAP   CAM  CAL   115.72  3.000
 D51  HAM   CAM  C4X   109.17  3.000
 D51  CAP   CAM  C4X   117.69  3.000
 D51  CAL   CAM  C4X   100.23  3.000
 D51  HANB  CAN  HANA  108.27  3.000
 D51  HANB  CAN  HAN   107.44  3.000
 D51  HANA  CAN  HAN   108.23  3.000
 D51  HANB  CAN  CAO   111.34  3.000
 D51  HANA  CAN  CAO   111.63  3.000
 D51  HAN   CAN  CAO   109.77  3.000
 D51  CAN   CAO  CAL   110.55  3.000
 D51  CAN   CAO  NAA   111.23  3.000
 D51  CAL   CAO  NAA   109.26  3.000
 D51  CAN   CAO  N5    111.74  3.000
 D51  CAL   CAO  N5    103.30  3.000
 D51  NAA   CAO  N5    110.47  3.000
 D51  CAM   CAP  CAI   123.36  3.000
 D51  CAM   CAP  CAH   118.54  3.000
 D51  CAI   CAP  CAH   118.05  3.000
 D51  H7MB  C7M  H7MA  107.52  3.000
 D51  H7MB  C7M  H7M   107.59  3.000
 D51  H7MA  C7M  H7M   106.57  3.000
 D51  H7MB  C7M  C7    111.32  3.000
 D51  H7MA  C7M  C7    111.76  3.000
 D51  H7M   C7M  C7    111.81  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
 D51  CONST_01  C9    C8   C7   C6      0.00   0.0  0
 D51  CONST_02  C9    C9A  C5X  C6      0.00   0.0  0
 D51  CONST_03  C9A   C5X  C6   C7      0.00   0.0  0
 D51  CONST_04  C9A   C9   C8   C7      0.00   0.0  0
 D51  CONST_05  C5X   C6   C7   C8      0.00   0.0  0
 D51  CONST_06  C5X   C9A  C9   C8      0.00   0.0  0
 D51  CONST_07  C4A   C5A  C6A  N1A     0.00   0.0  0
 D51  CONST_08  N7A   C5A  C6A  N1A   180.00   0.0  0
 D51  CONST_09  C4A   N3A  C2A  N1A     0.00   0.0  0
 D51  CONST_10  C5A   C6A  N1A  C2A     0.00   0.0  0
 D51  CONST_11  N9A   C4A  N3A  C2A   180.00   0.0  0
 D51  CONST_12  C5A   C4A  N3A  C2A     0.00   0.0  0
 D51  CONST_13  C6A   N1A  C2A  N3A     0.00   0.0  0
 D51  CONST_14  C8A   N9A  C4A  N3A   180.00   0.0  0
 D51  CONST_15  N7A   C5A  C4A  N3A   180.00   0.0  0
 D51  CONST_16  C6A   C5A  C4A  N3A     0.00   0.0  0
 D51  CONST_17  N7A   C8A  N9A  C4A     0.00   0.0  0
 D51  CONST_18  C8A   N7A  C5A  C4A     0.00   0.0  0
 D51  CONST_19  C8A   N9A  C4A  C5A     0.00   0.0  0
 D51  CONST_20  N9A   C8A  N7A  C5A     0.00   0.0  0
 D51  CONST_21  N9A   C4A  C5A  C6A   180.00   0.0  0
 D51  CONST_22  C8A   N7A  C5A  C6A   180.00   0.0  0
 D51  CONST_23  N9A   C4A  C5A  N7A     0.00   0.0  0
 D51  CONST_24  CAP   CAI  CAE  CAB     0.00   0.0  0
 D51  CONST_25  CAP   CAH  CAD  CAB     0.00   0.0  0
 D51  CONST_26  CAI   CAE  CAB  CAD     0.00   0.0  0
 D51  CONST_27  CAI   CAP  CAH  CAD     0.00   0.0  0
 D51  CONST_28  CAH   CAD  CAB  CAE     0.00   0.0  0
 D51  CONST_29  CAH   CAP  CAI  CAE     0.00   0.0  0
 D51  CONST_30  N3A   C4A  N9A  C1B     0.00   0.0  0
 D51  CONST_31  C5A   C4A  N9A  C1B   180.00   0.0  0
 D51  CONST_32  N7A   C8A  N9A  C1B   180.00   0.0  0
 D51  CONST_33  CAM   CAP  CAH  CAD   180.00   0.0  0
 D51  CONST_34  CAM   CAP  CAI  CAE   180.00   0.0  0
 D51  CONST_35  C4    N3   C2   N1      0.00   0.0  0
 D51  CONST_36  C4X   C4   N3   C2      0.00   0.0  0
 D51  CONST_38  C8M   C8   C7   C6    180.00   0.0  0
 D51  CONST_39  C7M   C7   C8   C9    180.00   0.0  0
 D51  CONST_40  N6A   C6A  N1A  C2A   180.00   0.0  0
 D51  CONST_41  N6A   C6A  C5A  C4A   180.00   0.0  0
 D51  CONST_42  C7M   C7   C6   C5X   180.00   0.0  0
 D51  CONST_43  N7A   C5A  C6A  N6A     0.00   0.0  0
 D51  CONST_44  C9A   C9   C8   C8M   180.00   0.0  0
 D51  CONST_45  O4    C4   N3   C2    180.00   0.0  0
 D51  CONST_47  C4    N3   C2   O2    180.00   0.0  0
 D51  CONST_48  H6    C6   C5X  N5      0.00   0.0  0
 D51  CONST_49  H9    C9   C8   C7    180.00   0.0  0
 D51  CONST_50  H6    C6   C7   C8    180.00   0.0  0
 D51  CONST_51  H9    C9   C9A  N10     0.00   0.0  0
 D51  CONST_52  H8A   C8A  N9A  C1B     0.00   0.0  0
 D51  CONST_53  H2A   C2A  N3A  C4A   180.00   0.0  0
 D51  CONST_54  H8A   C8A  N9A  C4A   180.00   0.0  0
 D51  CONST_55  H8A   C8A  N7A  C5A   180.00   0.0  0
 D51  CONST_56  H9    C9   C9A  C5X   180.00   0.0  0
 D51  CONST_57  H2A   C2A  N1A  C6A   180.00   0.0  0
 D51  CONST_58  H6    C6   C5X  C9A   180.00   0.0  0
 D51  CONST_59  HAI   CAI  CAE  CAB   180.00   0.0  0
 D51  CONST_60  HAH   CAH  CAD  CAB   180.00   0.0  0
 D51  CONST_61  HAE   CAE  CAB  CAD   180.00   0.0  0
 D51  CONST_62  HAD   CAD  CAB  CAE   180.00   0.0  0
 D51  CONST_63  HAB   CAB  CAD  CAH   180.00   0.0  0
 D51  CONST_64  HAI   CAI  CAP  CAH   180.00   0.0  0
 D51  CONST_65  HAB   CAB  CAE  CAI   180.00   0.0  0
 D51  CONST_66  HAH   CAH  CAP  CAI   180.00   0.0  0
 D51  CONST_67  HAH   CAH  CAP  CAM     0.00   0.0  0
 D51  CONST_68  HAI   CAI  CAP  CAM     0.00   0.0  0
 D51  CONST_69  HAD   CAD  CAH  CAP   180.00   0.0  0
 D51  CONST_70  HAE   CAE  CAI  CAP   180.00   0.0  0
 D51  CONST_71  HN3   N3   C2   N1    180.00   0.0  0
 D51  CONST_72  HN1   N1   C2   N3    180.00   0.0  0
 D51  CONST_73  HN3   N3   C4   C4X   180.00   0.0  0
 D51  CONST_74  HN6A  N6A  C6A  N1A     0.00   0.0  0
 D51  CONST_75  HN6B  N6A  C6A  N1A   180.00   0.0  0
 D51  CONST_76  HN6A  N6A  C6A  C5A   180.00   0.0  0
 D51  CONST_77  HN6B  N6A  C6A  C5A     0.00   0.0  0
 D51  CONST_78  HN1   N1   C2   O2      0.00   0.0  0
 D51  CONST_79  HN3   N3   C2   O2      0.00   0.0  0
 D51  CONST_80  HN3   N3   C4   O4      0.00   0.0  0
 D51  Var_01    CAO   N5   C5X  C6     59.51  30.0  1
 D51  Var_02    C4X   N5   C5X  C6   -160.33  30.0  1
 D51  Var_03    C10   N10  C9A  C9    145.63  30.0  1
 D51  Var_04    C5X   C9A  N10  C10   -34.24  30.0  1
 D51  Var_05    C9A   C5X  N5   C4X    23.26  30.0  1
 D51  Var_06    CAO   N5   C5X  C9A  -116.89  30.0  1
 D51  Var_07    C1'   N10  C9A  C9    -15.18  30.0  1
 D51  Var_08    C5X   C9A  N10  C1'   164.95  30.0  1
 D51  Var_09    C2'   C1'  N10  C10   -65.27  30.0  3
 D51  Var_10    C9A   N10  C1'  C2'    93.08  30.0  2
 D51  Var_11    H7M   C7M  C7   C6    121.06  30.0  2
 D51  Var_12    H7MA  C7M  C7   C6   -119.57  30.0  2
 D51  Var_13    H7MB  C7M  C7   C6      0.68  30.0  2
 D51  Var_14    H8M   C8M  C8   C7     59.59  30.0  2
 D51  Var_15    H8MA  C8M  C8   C7   -179.83  30.0  2
 D51  Var_16    H8MB  C8M  C8   C7    -59.55  30.0  2
 D51  Var_17    H7M   C7M  C7   C8    -58.89  30.0  2
 D51  Var_18    H7MA  C7M  C7   C8     60.48  30.0  2
 D51  Var_19    H7MB  C7M  C7   C8   -179.27  30.0  2
 D51  Var_20    H8M   C8M  C8   C9   -118.74  30.0  2
 D51  Var_21    H8MA  C8M  C8   C9      1.84  30.0  2
 D51  Var_22    H8MB  C8M  C8   C9    122.12  30.0  2
 D51  Var_23    H1'   C1'  N10  C10    58.71  30.0  3
 D51  Var_24    H1'A  C1'  N10  C10   171.54  30.0  3
 D51  Var_25    H1'   C1'  N10  C9A  -142.95  30.0  3
 D51  Var_26    H1'A  C1'  N10  C9A   -30.11  30.0  3
 D51  Var_27    C4B   C5B  O5B  PA    115.90  30.0  3
 D51  Var_28    O1A   PA   O3P  P    -129.59  30.0  1
 D51  Var_29    O2A   PA   O3P  P       0.20  30.0  1
 D51  Var_30    O5B   PA   O3P  P     105.20  30.0  1
 D51  Var_31    C4'   C5'  O5'  P    -157.32  30.0  2
 D51  Var_32    O5'   P    O3P  PA     41.94  30.0  3
 D51  Var_33    O1P   P    O3P  PA    169.55  30.0  3
 D51  Var_34    O2P   P    O3P  PA    -61.42  30.0  3
 D51  Var_35    C5B   O5B  PA   O1A   -20.41  30.0  3
 D51  Var_36    C5'   O5'  P    O1P   -58.45  30.0  1
 D51  Var_37    C5B   O5B  PA   O2A  -150.18  30.0  3
 D51  Var_38    C5'   O5'  P    O2P   173.21  30.0  1
 D51  Var_39    C5'   O5'  P    O3P    63.59  30.0  1
 D51  Var_40    C5B   O5B  PA   O3P   100.25  30.0  3
 D51  Var_41    H5'   C5'  O5'  P      82.83  30.0  2
 D51  Var_42    H5'A  C5'  O5'  P     -36.72  30.0  2
 D51  Var_43    H5B   C5B  O5B  PA     -7.23  30.0  3
 D51  Var_44    H5BA  C5B  O5B  PA   -125.18  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
 D51  chir_03  C10  N1   C4X  N10  positiv
 D51  chir_04  C1B  C2B  N9A  O4B  positiv
 D51  chir_05  C2'  C1'  O2'  C3'  positiv
 D51  chir_06  C2B  C1B  O2B  C3B  positiv
 D51  chir_07  C3'  C2'  O3'  C4'  positiv
 D51  chir_08  C3B  C2B  O3B  C4B  positiv
 D51  chir_09  C4'  C3'  O4'  C5'  positiv
 D51  chir_10  C4B  C3B  O4B  C5B  positiv
 D51  chir_11  C4X  N5   C10  CAM  positiv
 D51  chir_12  CAM  C4X  CAL  CAP  negativ
 D51  chir_13  CAO  N5   CAL  CAN  negativ
 D51  chir_14  P    O5'  O1P  O2P  both
 D51  chir_15  PA   O2A  O3P  O5B  both

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
 D51  plan-1  CAB   0.020
 D51  plan-1  CAD   0.020
 D51  plan-1  CAE   0.020
 D51  plan-1  CAH   0.020
 D51  plan-1  CAI   0.020
 D51  plan-1  CAM   0.020
 D51  plan-1  CAP   0.020
 D51  plan-1  HAD   0.020
 D51  plan-1  HAE   0.020
 D51  plan-1  HAH   0.020
 D51  plan-1  HAI   0.020
 D51  plan-1  HAB   0.020
 D51  plan-2  N5    0.020
 D51  plan-2  C6    0.020
 D51  plan-2  C7    0.020
 D51  plan-2  C8    0.020
 D51  plan-2  C9    0.020
 D51  plan-2  N10   0.020
 D51  plan-2  C5X   0.020
 D51  plan-2  C8M   0.020
 D51  plan-2  C9A   0.020
 D51  plan-2  H6    0.020
 D51  plan-2  H9    0.020
 D51  plan-2  C7M   0.020
 D51  plan-3  N1A   0.020
 D51  plan-3  C1B   0.020
 D51  plan-3  C2A   0.020
 D51  plan-3  N3A   0.020
 D51  plan-3  C4A   0.020
 D51  plan-3  C5A   0.020
 D51  plan-3  C6A   0.020
 D51  plan-3  N6A   0.020
 D51  plan-3  N7A   0.020
 D51  plan-3  C8A   0.020
 D51  plan-3  N9A   0.020
 D51  plan-3  H2A   0.020
 D51  plan-3  H8A   0.020
 D51  plan-4  C6A   0.020
 D51  plan-4  N6A   0.020
 D51  plan-4  HN6A  0.020
 D51  plan-4  HN6B  0.020
 D51  plan-5  N1    0.020
 D51  plan-5  C2    0.020
 D51  plan-5  O2    0.020
 D51  plan-5  N3    0.020
 D51  plan-5  C4    0.020
 D51  plan-5  O4    0.020
 D51  plan-5  C10   0.020
 D51  plan-5  C4X   0.020
 D51  plan-5  HN1   0.020
 D51  plan-5  HN3   0.020

