# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Sep 26 20:35:16 2022
#   Inital geometry file: a 202 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P@]([SeH])(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)O[C@H]1n5c[n+](C)c6c(O)nc(N)nc56
#
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
 7LO  7LO  "[[[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-selanyl-phosphoryl] [(2~{R},3~{S},4~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate"  ligand  85  53  .  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
;

data_comp_7LO
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
 7LO  C2   C   CR6   0   0.586    8.4265   0.8359  -4.4146
 7LO  C5   C   CR56  0   0.119    7.1222  -1.4218  -4.9366
 7LO  C6   C   CR6   0   0.527    8.0857  -0.9422  -5.8333
 7LO  O6   O   OH1   0  -0.574    8.3482  -1.6116  -6.9321
 7LO  C8   C   CR15  0   0.271    5.6032  -2.4195  -3.7369
 7LO  C6G  C   CR6   0   0.506   -9.8706   0.4283   4.8780
 7LO  N1G  N   NR16  0  -0.731  -10.2361   1.7106   4.4391
 7LO  C2G  C   CR6   0   0.723   -9.6398   2.4247   3.4413
 7LO  N2G  N   NH2   0  -0.831  -10.1480   3.6256   3.1485
 7LO  N3G  N   N     0  -0.577   -8.6170   1.9652   2.7580
 7LO  C4G  C   CR56  0   0.537   -8.2264   0.7360   3.1380
 7LO  C5G  C   CR56  0  -0.089   -8.7662  -0.0659   4.1235
 7LO  N7G  N   N     0  -0.442   -8.0838  -1.2504   4.2084
 7LO  C8G  C   CR15  0   0.093   -7.1599  -1.1655   3.3000
 7LO  N9G  N   NR5   0  -0.549   -7.1904   0.0277   2.6202
 7LO  C1P  C   CH1   0   0.209   -6.3266   0.4612   1.5250
 7LO  O4P  O   O2    0  -0.486   -5.2196  -0.3834   1.4652
 7LO  C2P  C   CH1   0  -0.036   -5.7951   1.8987   1.7474
 7LO  O2P  O   OH1   0  -0.669   -6.5088   2.8844   1.0807
 7LO  C3P  C   CH1   0  -0.001   -4.3504   1.7762   1.2721
 7LO  O3P  O   OH1   0  -0.659   -4.3309   1.8938  -0.1245
 7LO  C4P  C   CH1   0  -0.061   -4.0255   0.3508   1.7181
 7LO  C5P  C   CH2   0  -0.219   -3.6653   0.2027   3.1916
 7LO  O5P  O   O2    0  -0.569   -2.4297   0.8932   3.4357
 7LO  PA   P   P     0   1.498   -1.2241   0.1457   4.1382
 7LO  OA2  O   O     0  -0.649   -1.5058  -0.6455   5.3402
 7LO  OA1  O   OH1   0  -0.719   -0.1918   1.3439   4.2006
 7LO  OAB  O   O2    0  -0.678   -0.6464  -0.8275   2.9567
 7LO  PB   P   P     0   1.254    0.4780  -0.5522   1.8345
 7LO  OB   O   O     0  -0.642    1.8483  -0.4599   2.3743
 7LO  SEB  SE  SE    0  -0.258   -0.1628   1.1212   0.5384
 7LO  OBC  O   O2    0  -0.687    0.1565  -1.7754   0.8441
 7LO  PC   P   P     0   1.498    0.7412  -3.3096   0.7719
 7LO  OC1  O   OH1   0  -0.717    0.5812  -3.8638   2.2452
 7LO  OC2  O   O     0  -0.653    0.0915  -3.9968  -0.3490
 7LO  C5'  C   CH2   0  -0.210    3.1311  -3.0400  -0.4052
 7LO  C4'  C   CH1   0   0.010    4.0738  -1.8689  -0.1706
 7LO  O4'  O   O2    0  -0.496    5.2190  -2.0314  -1.0122
 7LO  C3'  C   CH1   0  -0.079    3.4758  -0.4876  -0.4952
 7LO  O3'  O   OH1   0  -0.669    3.9048   0.5042   0.3876
 7LO  C2'  C   CH1   0   0.021    4.0632  -0.2142  -1.8852
 7LO  O2'  O   O2    0  -0.472    4.2260   1.1124  -2.2441
 7LO  CM2  C   CH3   0  -0.413    3.0155   1.7876  -2.5095
 7LO  C1'  C   CH1   0   0.216    5.4246  -0.8933  -1.7809
 7LO  N9   N   NR5   0  -0.550    5.9609  -1.3165  -3.0657
 7LO  N7   N   NR5   1  -0.480    6.2789  -2.5126  -4.8593
 7LO  CBG  C   CH3   0  -0.527    6.1573  -3.5849  -5.8341
 7LO  C4   C   CR56  0   0.525    6.9210  -0.6588  -3.8009
 7LO  N3   N   N     0  -0.489    7.5331   0.4618  -3.4924
 7LO  N2   N   NH2   0  -0.811    9.1064   1.9619  -4.2030
 7LO  N1   N   N     0  -0.502    8.7119   0.1697  -5.5562
 7LO  H6   H   HOH1  0   0.495    9.0302  -1.1533  -7.4469
 7LO  H81  H   HCR5  0   0.380    4.8689  -3.1387  -3.4095
 7LO  H8P  H   HNH2  0   0.418   -9.6512   4.2074   2.4950
 7LO  HBN  H   HNH2  0   0.419  -10.8208   4.0780   3.7437
 7LO  HBI  H   HCR5  0   0.290   -6.4286  -1.9269   3.0812
 7LO  HBT  H   HCH1  0   0.274   -6.8958   0.3945   0.5922
 7LO  HBV  H   HCH1  0   0.247   -5.7683   2.0900   2.8295
 7LO  HBU  H   HOH1  0   0.460   -7.3835   2.8981   1.5076
 7LO  HBX  H   HCH1  0   0.255   -3.7030   2.5176   1.7546
 7LO  HBW  H   HOH1  0   0.456   -3.4176   1.8341  -0.4245
 7LO  HBY  H   HCH1  0   0.278   -3.2281  -0.0907   1.1135
 7LO  HBZ  H   HCH2  0   0.272   -3.5929  -0.8603   3.4345
 7LO  H8N  H   HCH2  0   0.267   -4.4165   0.6382   3.8516
 7LO  H1   H   HOH1  0   0.516    0.5102   1.2469   4.8624
 7LO  H2   H   H     0   0.253    0.5868   2.0859   1.3303
 7LO  H3   H   HOH1  0   0.513   -0.3111  -4.1560   2.4843
 7LO  H5V  H   HCH2  0   0.260    2.5278  -2.9046  -1.3067
 7LO  H5'  H   HCH2  0   0.278    3.6927  -3.9689  -0.5053
 7LO  H4'  H   HCH1  0   0.273    4.4057  -1.8949   0.8717
 7LO  H3'  H   HCH1  0   0.248    2.3832  -0.5375  -0.5548
 7LO  H8O  H   HOH1  0   0.456    3.4168   0.3810   1.2129
 7LO  H2'  H   HCH1  0   0.256    3.4506  -0.7593  -2.6228
 7LO  H2V  H   HCH3  0   0.243    3.2704   2.7853  -2.8619
 7LO  H2W  H   HCH3  0   0.214    2.4321   1.2818  -3.2866
 7LO  HAI  H   HCH3  0   0.221    2.3902   1.8848  -1.6171
 7LO  H1'  H   HCH1  0   0.285    6.1698  -0.2160  -1.3489
 7LO  H8L  H   HCH3  0   0.287    5.4004  -4.2830  -5.4915
 7LO  H8M  H   HCH3  0   0.287    5.8605  -3.1715  -6.7938
 7LO  HBG  H   HCH3  0   0.288    7.1092  -4.0991  -5.9300
 7LO  H22  H   HNH2  0   0.411    9.7719   2.2919  -4.8798
 7LO  H21  H   HNH2  0   0.411    8.9317   2.5175  -3.3841
 7LO  O5'  O   O2    0  -0.578    2.3113  -3.1516   0.7679
 7LO  HBM  H   HNR6  0   0.427  -11.0218   2.1254   4.9256
 7LO  O6G  O   O     0  -0.458  -10.4729  -0.1076   5.7900

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
 7LO  O6   C6   single    1.313  0.020  1.313
 7LO  C6   N1   aromatic  1.306  0.020  1.306
 7LO  C6   C5   aromatic  1.401  0.020  1.401
 7LO  N1   C2   aromatic  1.352  0.020  1.352
 7LO  CBG  N7   single    1.454  0.020  1.454
 7LO  C5   N7   aromatic  1.381  0.020  1.381
 7LO  C5   C4   aromatic  1.383  0.020  1.383
 7LO  C2   N2   single    1.332  0.020  1.332
 7LO  C2   N3   aromatic  1.337  0.020  1.337
 7LO  N7   C8   aromatic  1.313  0.020  1.313
 7LO  C4   N3   aromatic  1.314  0.020  1.314
 7LO  C4   N9   aromatic  1.377  0.020  1.377
 7LO  C8   N9   aromatic  1.340  0.020  1.340
 7LO  CM2  O2'  single    1.411  0.020  1.411
 7LO  N9   C1'  single    1.455  0.020  1.455
 7LO  O2'  C2'  single    1.384  0.020  1.384
 7LO  C2'  C1'  single    1.525  0.020  1.525
 7LO  C2'  C3'  single    1.534  0.020  1.534
 7LO  C1'  O4'  single    1.389  0.020  1.389
 7LO  SEB  PB   single    2.212  0.020  2.212
 7LO  C3'  C4'  single    1.540  0.020  1.540
 7LO  C3'  O3'  single    1.395  0.020  1.395
 7LO  OC2  PC   double    1.466  0.020  1.466
 7LO  OBC  PB   single    1.606  0.020  1.606
 7LO  OBC  PC   single    1.643  0.020  1.643
 7LO  O4'  C4'  single    1.430  0.020  1.430
 7LO  C5'  C4'  single    1.522  0.020  1.522
 7LO  C5'  O5'  single    1.436  0.020  1.436
 7LO  PB   OB   double    1.476  0.020  1.476
 7LO  PB   OAB  single    1.612  0.020  1.612
 7LO  PC   O5'  single    1.578  0.020  1.578
 7LO  PC   OC1  single    1.582  0.020  1.582
 7LO  O3P  C3P  single    1.402  0.020  1.402
 7LO  O2P  C2P  single    1.388  0.020  1.388
 7LO  OAB  PA   single    1.636  0.020  1.636
 7LO  N2G  C2G  single    1.336  0.020  1.336
 7LO  C3P  C2P  single    1.526  0.020  1.526
 7LO  C3P  C4P  single    1.529  0.020  1.529
 7LO  C2P  C1P  single    1.549  0.020  1.549
 7LO  O5P  PA   single    1.583  0.020  1.583
 7LO  O5P  C5P  single    1.436  0.020  1.436
 7LO  PA   OA2  double    1.466  0.020  1.466
 7LO  PA   OA1  single    1.583  0.020  1.583
 7LO  C2G  N3G  double    1.313  0.020  1.313
 7LO  C2G  N1G  single    1.364  0.020  1.364
 7LO  C4P  C5P  single    1.524  0.020  1.524
 7LO  C4P  O4P  single    1.424  0.020  1.424
 7LO  N3G  C4G  single    1.345  0.020  1.345
 7LO  C1P  O4P  single    1.394  0.020  1.394
 7LO  C1P  N9G  single    1.461  0.020  1.461
 7LO  N1G  C6G  single    1.404  0.020  1.404
 7LO  C4G  N9G  aromatic  1.358  0.020  1.358
 7LO  C4G  C5G  aromatic  1.380  0.020  1.380
 7LO  N9G  C8G  aromatic  1.374  0.020  1.374
 7LO  C6G  C5G  single    1.426  0.020  1.426
 7LO  C6G  O6G  double    1.217  0.020  1.217
 7LO  C5G  N7G  aromatic  1.370  0.020  1.370
 7LO  C8G  N7G  aromatic  1.298  0.020  1.298
 7LO  O6   H6   single    0.832  0.020  0.971
 7LO  C8   H81  single    0.929  0.020  1.085
 7LO  N1G  HBM  single    0.868  0.020  1.013
 7LO  N2G  H8P  single    0.868  0.020  1.013
 7LO  N2G  HBN  single    0.868  0.020  1.013
 7LO  C8G  HBI  single    0.929  0.020  1.085
 7LO  C1P  HBT  single    0.939  0.020  1.096
 7LO  C2P  HBV  single    0.939  0.020  1.096
 7LO  O2P  HBU  single    0.832  0.020  0.971
 7LO  C3P  HBX  single    0.939  0.020  1.096
 7LO  O3P  HBW  single    0.832  0.020  0.971
 7LO  C4P  HBY  single    0.939  0.020  1.096
 7LO  C5P  HBZ  single    0.939  0.020  1.096
 7LO  C5P  H8N  single    0.939  0.020  1.096
 7LO  OA1  H1   single    0.832  0.020  0.971
 7LO  SEB  H2   single    1.444  0.020  1.000
 7LO  OC1  H3   single    0.832  0.020  0.971
 7LO  C5'  H5V  single    0.939  0.020  1.096
 7LO  C5'  H5'  single    0.939  0.020  1.096
 7LO  C4'  H4'  single    0.939  0.020  1.096
 7LO  C3'  H3'  single    0.939  0.020  1.096
 7LO  O3'  H8O  single    0.832  0.020  0.971
 7LO  C2'  H2'  single    0.939  0.020  1.096
 7LO  CM2  H2V  single    0.939  0.020  1.096
 7LO  CM2  H2W  single    0.939  0.020  1.096
 7LO  CM2  HAI  single    0.939  0.020  1.096
 7LO  C1'  H1'  single    0.939  0.020  1.096
 7LO  CBG  H8L  single    0.939  0.020  1.096
 7LO  CBG  H8M  single    0.939  0.020  1.096
 7LO  CBG  HBG  single    0.939  0.020  1.096
 7LO  N2   H22  single    0.868  0.020  1.013
 7LO  N2   H21  single    0.868  0.020  1.013

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
 7LO  N1   C2   N2   116.28  3.000
 7LO  N2   C2   N3   117.89  3.000
 7LO  N1   C2   N3   125.82  3.000
 7LO  C4   C5   N7   107.52  3.000
 7LO  C4   C5   C6   115.90  3.000
 7LO  N7   C5   C6   136.57  3.000
 7LO  N1   C6   O6   121.05  3.000
 7LO  N1   C6   C5   119.04  3.000
 7LO  O6   C6   C5   119.91  3.000
 7LO  H6   O6   C6   110.11  3.000
 7LO  H81  C8   N7   124.21  3.000
 7LO  H81  C8   N9   125.34  3.000
 7LO  N7   C8   N9   110.44  3.000
 7LO  C5G  C6G  N1G  110.66  3.000
 7LO  C5G  C6G  O6G  128.83  3.000
 7LO  N1G  C6G  O6G  120.51  3.000
 7LO  HBM  N1G  C2G  118.42  3.000
 7LO  HBM  N1G  C6G  115.20  3.000
 7LO  C2G  N1G  C6G  126.37  3.000
 7LO  N3G  C2G  N2G  119.78  3.000
 7LO  N3G  C2G  N1G  122.54  3.000
 7LO  N2G  C2G  N1G  117.67  3.000
 7LO  HBN  N2G  H8P  117.03  3.000
 7LO  HBN  N2G  C2G  121.93  3.000
 7LO  H8P  N2G  C2G  118.31  3.000
 7LO  C4G  N3G  C2G  113.53  3.000
 7LO  N9G  C4G  C5G  105.53  3.000
 7LO  C5G  C4G  N3G  128.25  3.000
 7LO  N9G  C4G  N3G  126.22  3.000
 7LO  N7G  C5G  C4G  110.59  3.000
 7LO  N7G  C5G  C6G  130.76  3.000
 7LO  C4G  C5G  C6G  118.64  3.000
 7LO  C8G  N7G  C5G  104.75  3.000
 7LO  HBI  C8G  N9G  121.87  3.000
 7LO  HBI  C8G  N7G  125.34  3.000
 7LO  N9G  C8G  N7G  112.78  3.000
 7LO  C1P  N9G  C8G  128.00  3.000
 7LO  C8G  N9G  C4G  106.34  3.000
 7LO  C1P  N9G  C4G  125.62  3.000
 7LO  HBT  C1P  C2P  110.93  3.000
 7LO  HBT  C1P  O4P  109.85  3.000
 7LO  C2P  C1P  O4P  107.22  3.000
 7LO  HBT  C1P  N9G  108.26  3.000
 7LO  O4P  C1P  N9G  108.79  3.000
 7LO  C2P  C1P  N9G  111.76  3.000
 7LO  C4P  O4P  C1P  110.24  3.000
 7LO  HBV  C2P  C3P  107.31  3.000
 7LO  HBV  C2P  O2P  111.21  3.000
 7LO  C3P  C2P  O2P  113.22  3.000
 7LO  HBV  C2P  C1P  108.14  3.000
 7LO  C3P  C2P  C1P  101.87  3.000
 7LO  O2P  C2P  C1P  114.45  3.000
 7LO  HBU  O2P  C2P  105.16  3.000
 7LO  HBX  C3P  C4P  112.13  3.000
 7LO  HBX  C3P  O3P  111.94  3.000
 7LO  C4P  C3P  O3P  111.47  3.000
 7LO  HBX  C3P  C2P  111.58  3.000
 7LO  C4P  C3P  C2P  100.67  3.000
 7LO  O3P  C3P  C2P  108.47  3.000
 7LO  HBW  O3P  C3P  108.56  3.000
 7LO  HBY  C4P  C5P  108.84  3.000
 7LO  HBY  C4P  C3P  111.72  3.000
 7LO  C5P  C4P  C3P  115.02  3.000
 7LO  HBY  C4P  O4P  107.76  3.000
 7LO  C5P  C4P  O4P  108.65  3.000
 7LO  C3P  C4P  O4P  104.52  3.000
 7LO  H8N  C5P  HBZ  107.43  3.000
 7LO  H8N  C5P  O5P  107.32  3.000
 7LO  HBZ  C5P  O5P  111.89  3.000
 7LO  H8N  C5P  C4P  112.55  3.000
 7LO  HBZ  C5P  C4P  108.97  3.000
 7LO  O5P  C5P  C4P  108.72  3.000
 7LO  PA   O5P  C5P  120.24  3.000
 7LO  OAB  PA   OA1  104.39  3.000
 7LO  OA1  PA   OA2  120.09  3.000
 7LO  OAB  PA   OA2  109.81  3.000
 7LO  OA1  PA   O5P   99.02  3.000
 7LO  OA2  PA   O5P  118.18  3.000
 7LO  OAB  PA   O5P  103.26  3.000
 7LO  H1   OA1  PA   115.05  3.000
 7LO  PB   OAB  PA   130.34  3.000
 7LO  OBC  PB   SEB   99.03  3.000
 7LO  OBC  PB   OB   117.32  3.000
 7LO  SEB  PB   OB   115.85  3.000
 7LO  OB   PB   OAB  113.81  3.000
 7LO  OBC  PB   OAB   99.18  3.000
 7LO  SEB  PB   OAB  109.58  3.000
 7LO  H2   SEB  PB    91.92  3.000
 7LO  PC   OBC  PB   131.82  3.000
 7LO  O5'  PC   OC2  119.06  3.000
 7LO  O5'  PC   OC1   97.93  3.000
 7LO  OC2  PC   OC1  120.19  3.000
 7LO  OC1  PC   OBC  104.48  3.000
 7LO  O5'  PC   OBC  105.11  3.000
 7LO  OC2  PC   OBC  108.27  3.000
 7LO  H3   OC1  PC   115.38  3.000
 7LO  H5'  C5'  H5V  108.31  3.000
 7LO  H5'  C5'  C4'  110.53  3.000
 7LO  H5V  C5'  C4'  111.95  3.000
 7LO  H5'  C5'  O5'  107.64  3.000
 7LO  H5V  C5'  O5'  111.62  3.000
 7LO  C4'  C5'  O5'  106.72  3.000
 7LO  H4'  C4'  C3'  109.87  3.000
 7LO  H4'  C4'  O4'  108.35  3.000
 7LO  C3'  C4'  O4'  106.78  3.000
 7LO  H4'  C4'  C5'  108.46  3.000
 7LO  O4'  C4'  C5'  108.54  3.000
 7LO  C3'  C4'  C5'  114.67  3.000
 7LO  C1'  O4'  C4'  110.56  3.000
 7LO  H3'  C3'  C2'  109.93  3.000
 7LO  H3'  C3'  O3'  111.92  3.000
 7LO  C2'  C3'  O3'  109.21  3.000
 7LO  H3'  C3'  C4'  110.98  3.000
 7LO  O3'  C3'  C4'  112.64  3.000
 7LO  C2'  C3'  C4'  101.67  3.000
 7LO  H8O  O3'  C3'  107.12  3.000
 7LO  H2'  C2'  C1'  108.76  3.000
 7LO  H2'  C2'  O2'  111.45  3.000
 7LO  C1'  C2'  O2'  109.85  3.000
 7LO  H2'  C2'  C3'  107.78  3.000
 7LO  C1'  C2'  C3'  101.57  3.000
 7LO  O2'  C2'  C3'  116.81  3.000
 7LO  CM2  O2'  C2'  113.98  3.000
 7LO  HAI  CM2  H2W  108.38  3.000
 7LO  HAI  CM2  H2V  108.46  3.000
 7LO  H2W  CM2  H2V  108.56  3.000
 7LO  HAI  CM2  O2'  112.30  3.000
 7LO  H2W  CM2  O2'  111.67  3.000
 7LO  H2V  CM2  O2'  107.37  3.000
 7LO  H1'  C1'  N9   106.09  3.000
 7LO  H1'  C1'  C2'  111.03  3.000
 7LO  N9   C1'  C2'  113.46  3.000
 7LO  H1'  C1'  O4'  112.89  3.000
 7LO  C2'  C1'  O4'  105.70  3.000
 7LO  N9   C1'  O4'  107.76  3.000
 7LO  C4   N9   C1'  126.14  3.000
 7LO  C1'  N9   C8   125.69  3.000
 7LO  C4   N9   C8   108.17  3.000
 7LO  CBG  N7   C8   125.60  3.000
 7LO  C8   N7   C5   107.81  3.000
 7LO  CBG  N7   C5   126.58  3.000
 7LO  HBG  CBG  H8M  109.97  3.000
 7LO  HBG  CBG  H8L  109.54  3.000
 7LO  H8M  CBG  H8L  109.46  3.000
 7LO  HBG  CBG  N7   109.57  3.000
 7LO  H8M  CBG  N7   109.54  3.000
 7LO  H8L  CBG  N7   108.72  3.000
 7LO  N3   C4   N9   127.38  3.000
 7LO  N9   C4   C5   106.05  3.000
 7LO  N3   C4   C5   126.57  3.000
 7LO  C4   N3   C2   112.83  3.000
 7LO  H21  N2   H22  118.84  3.000
 7LO  H21  N2   C2   120.53  3.000
 7LO  H22  N2   C2   120.57  3.000
 7LO  C6   N1   C2   119.83  3.000
 7LO  C5'  O5'  PC   125.31  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
 7LO  CONST_01  C5   C6   N1   C2      0.00   0.0  0
 7LO  CONST_02  C5   C4   N3   C2      0.00   0.0  0
 7LO  CONST_03  N9   C4   N3   C2    180.00   0.0  0
 7LO  CONST_04  N9   C8   N7   C5      0.00   0.0  0
 7LO  CONST_05  C8   N9   C4   C5      0.00   0.0  0
 7LO  CONST_06  N3   C2   N1   C6      0.00   0.0  0
 7LO  CONST_07  C8   N7   C5   C6    180.00   0.0  0
 7LO  CONST_08  N3   C4   C5   C6      0.00   0.0  0
 7LO  CONST_09  N9   C4   C5   C6    180.00   0.0  0
 7LO  CONST_10  C4   C5   N7   C8      0.00   0.0  0
 7LO  CONST_11  N3   C4   N9   C8    180.00   0.0  0
 7LO  CONST_12  N7G  C8G  N9G  C4G     0.00   0.0  0
 7LO  CONST_13  C8G  N7G  C5G  C4G     0.00   0.0  0
 7LO  CONST_14  C8G  N9G  C4G  C5G     0.00   0.0  0
 7LO  CONST_15  N9G  C8G  N7G  C5G     0.00   0.0  0
 7LO  CONST_16  N9G  C4G  C5G  N7G     0.00   0.0  0
 7LO  CONST_17  N7   C5   C4   N9      0.00   0.0  0
 7LO  CONST_18  N1   C6   C5   N7    180.00   0.0  0
 7LO  CONST_19  N3   C4   C5   N7    180.00   0.0  0
 7LO  CONST_20  C4   N9   C8   N7      0.00   0.0  0
 7LO  CONST_21  N1   C6   C5   C4      0.00   0.0  0
 7LO  CONST_22  N1   C2   N3   C4      0.00   0.0  0
 7LO  CONST_23  C1'  N9   C4   C5    180.00   0.0  0
 7LO  CONST_24  C1P  N9G  C4G  N3G     0.00   0.0  0
 7LO  CONST_25  C1P  N9G  C4G  C5G   180.00   0.0  0
 7LO  CONST_26  C1P  N9G  C8G  N7G   180.00   0.0  0
 7LO  CONST_27  N3   C4   N9   C1'     0.00   0.0  0
 7LO  CONST_28  N7   C8   N9   C1'   180.00   0.0  0
 7LO  CONST_29  N3G  C2G  N1G  C6G     0.00   0.0  0
 7LO  CONST_30  C4G  N3G  C2G  N1G     0.00   0.0  0
 7LO  CONST_31  C5G  C6G  N1G  C2G     0.00   0.0  0
 7LO  CONST_32  O6   C6   N1   C2    180.00   0.0  0
 7LO  CONST_33  N2   C2   N1   C6    180.00   0.0  0
 7LO  CONST_34  CBG  N7   C5   C6      0.00   0.0  0
 7LO  CONST_35  N7   C5   C6   O6      0.00   0.0  0
 7LO  CONST_36  C4   C5   C6   O6    180.00   0.0  0
 7LO  CONST_37  CBG  N7   C8   N9    180.00   0.0  0
 7LO  CONST_38  C4   C5   N7   CBG   180.00   0.0  0
 7LO  CONST_39  N2   C2   N3   C4    180.00   0.0  0
 7LO  CONST_40  C2G  N1G  C6G  O6G   180.00   0.0  0
 7LO  CONST_41  N2G  C2G  N1G  C6G   180.00   0.0  0
 7LO  CONST_42  C4G  N3G  C2G  N2G   180.00   0.0  0
 7LO  CONST_43  H81  C8   N7   C5    180.00   0.0  0
 7LO  CONST_44  HBI  C8G  N9G  C4G   180.00   0.0  0
 7LO  CONST_45  HBI  C8G  N7G  C5G   180.00   0.0  0
 7LO  CONST_46  HBI  C8G  N9G  C1P     0.00   0.0  0
 7LO  CONST_47  H81  C8   N9   C1'     0.00   0.0  0
 7LO  CONST_48  H81  C8   N9   C4    180.00   0.0  0
 7LO  CONST_49  HBM  N1G  C2G  N3G   180.00   0.0  0
 7LO  CONST_50  HBM  N1G  C6G  C5G   180.00   0.0  0
 7LO  CONST_51  H22  N2   C2   N3    180.00   0.0  0
 7LO  CONST_52  H21  N2   C2   N3      0.00   0.0  0
 7LO  CONST_53  H22  N2   C2   N1      0.00   0.0  0
 7LO  CONST_54  H21  N2   C2   N1    180.00   0.0  0
 7LO  CONST_55  HBM  N1G  C6G  O6G     0.00   0.0  0
 7LO  CONST_56  H8P  N2G  C2G  N1G   180.00   0.0  0
 7LO  CONST_57  HBN  N2G  C2G  N1G     0.00   0.0  0
 7LO  CONST_58  HBM  N1G  C2G  N2G     0.00   0.0  0
 7LO  CONST_59  H8P  N2G  C2G  N3G     0.00   0.0  0
 7LO  CONST_60  HBN  N2G  C2G  N3G   180.00   0.0  0
 7LO  Var_01    H8L  CBG  N7   C5   -179.21  30.0  2
 7LO  Var_02    H8M  CBG  N7   C5    -59.64  30.0  2
 7LO  Var_03    HBG  CBG  N7   C5     61.09  30.0  2
 7LO  Var_04    H8L  CBG  N7   C8      1.26  30.0  2
 7LO  Var_05    H8M  CBG  N7   C8    120.83  30.0  2
 7LO  Var_06    HBG  CBG  N7   C8   -118.44  30.0  2
 7LO  Var_07    PA   O5P  C5P  C4P  -127.07  30.0  3
 7LO  Var_08    C4'  C5'  O5'  PC    132.39  30.0  1
 7LO  Var_09    H2V  CM2  O2'  C2'  -175.17  30.0  3
 7LO  Var_10    H2W  CM2  O2'  C2'   -56.28  30.0  3
 7LO  Var_11    HAI  CM2  O2'  C2'    65.70  30.0  3
 7LO  Var_12    OAB  PA   O5P  C5P    74.80  30.0  3
 7LO  Var_13    OA2  PA   O5P  C5P   -46.61  30.0  3
 7LO  Var_14    OA1  PA   O5P  C5P  -177.99  30.0  3
 7LO  Var_15    PB   OAB  PA   O5P    89.47  30.0  1
 7LO  Var_16    SEB  PB   OAB  PA    -61.19  30.0  2
 7LO  Var_17    OBC  PB   OAB  PA   -164.26  30.0  2
 7LO  Var_18    OB   PB   OAB  PA     70.32  30.0  2
 7LO  Var_19    PB   OAB  PA   OA2  -143.62  30.0  1
 7LO  Var_20    PB   OAB  PA   OA1   -13.64  30.0  1
 7LO  Var_21    PC   OBC  PB   OAB   -91.00  30.0  1
 7LO  Var_22    OC2  PC   OBC  PB   -179.77  30.0  3
 7LO  Var_23    O5'  PC   OBC  PB    -51.54  30.0  3
 7LO  Var_24    OC1  PC   OBC  PB     51.02  30.0  3
 7LO  Var_25    PC   OBC  PB   OB     31.94  30.0  1
 7LO  Var_26    PC   OBC  PB   SEB   157.32  30.0  1
 7LO  Var_27    C5'  O5'  PC   OBC   -91.15  30.0  3
 7LO  Var_28    C5'  O5'  PC   OC1   161.44  30.0  3
 7LO  Var_29    C5'  O5'  PC   OC2    30.27  30.0  3
 7LO  Var_30    HBZ  C5P  O5P  PA     -6.67  30.0  3
 7LO  Var_31    H8N  C5P  O5P  PA    110.93  30.0  3
 7LO  Var_32    H5V  C5'  O5'  PC      9.79  30.0  1
 7LO  Var_33    H5'  C5'  O5'  PC   -108.94  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
 7LO  chir_01  C1P  C2P  O4P  N9G  negativ
 7LO  chir_02  C2P  O2P  C3P  C1P  positiv
 7LO  chir_03  C3P  O3P  C4P  C2P  positiv
 7LO  chir_04  C4P  O4P  C3P  C5P  negativ
 7LO  chir_08  C4'  C3'  O4'  C5'  positiv
 7LO  chir_09  C3'  O3'  C2'  C4'  negativ
 7LO  chir_10  C2'  O2'  C1'  C3'  negativ
 7LO  chir_11  C1'  O4'  N9   C2'  negativ
 7LO  chir_12  PA   O5P  OA2  OA1  both
 7LO  chir_13  PC   O5'  OBC  OC2  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
 7LO  plan-1  C2   0.020
 7LO  plan-1  C5   0.020
 7LO  plan-1  C6   0.020
 7LO  plan-1  O6   0.020
 7LO  plan-1  C8   0.020
 7LO  plan-1  C1'  0.020
 7LO  plan-1  N9   0.020
 7LO  plan-1  N7   0.020
 7LO  plan-1  CBG  0.020
 7LO  plan-1  C4   0.020
 7LO  plan-1  N3   0.020
 7LO  plan-1  N2   0.020
 7LO  plan-1  N1   0.020
 7LO  plan-1  H81  0.020
 7LO  plan-2  C2   0.020
 7LO  plan-2  N2   0.020
 7LO  plan-2  H22  0.020
 7LO  plan-2  H21  0.020
 7LO  plan-3  C6G  0.020
 7LO  plan-3  N1G  0.020
 7LO  plan-3  C2G  0.020
 7LO  plan-3  N2G  0.020
 7LO  plan-3  N3G  0.020
 7LO  plan-3  C4G  0.020
 7LO  plan-3  C5G  0.020
 7LO  plan-3  N7G  0.020
 7LO  plan-3  C8G  0.020
 7LO  plan-3  N9G  0.020
 7LO  plan-3  C1P  0.020
 7LO  plan-3  H8P  0.020
 7LO  plan-3  HBN  0.020
 7LO  plan-3  HBI  0.020
 7LO  plan-3  HBM  0.020
 7LO  plan-3  O6G  0.020

