# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 09:55:44 2020
#   Inital geometry file: a 208 line input string
#   Ligand name: [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl icosyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
#
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
 5SV  5SV  '[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl icosyl hydrogen phosphate'  ligand  96  43  .  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_5SV
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
 5SV  C2   C  CR16   0   0.038    1.1943  -1.6520   1.4156
 5SV  C4   C  CR56   0   0.477    3.0277  -0.8452   0.5138
 5SV  C6   C  CR6    0   0.462    1.2140  -1.4783  -0.8775
 5SV  C5   C  CR56   0   0.010    2.5189  -0.9669  -0.7695
 5SV  N1   N  N      0  -0.476    0.5774  -1.8192   0.2485
 5SV  N3   N  N      0  -0.454    2.4062  -1.1760   1.6436
 5SV  C8   C  CR15   0   0.098    4.4437  -0.1224  -0.9929
 5SV  C9   C  CH2    0  -0.135    3.7029   3.2312  -1.7094
 5SV  C10  C  CH2    0  -0.458    2.5697   2.8827  -0.7648
 5SV  C11  C  CH2    0  -0.425    1.2767   2.5633  -1.5014
 5SV  C12  C  CH2    0  -0.415    0.1757   2.0705  -0.5710
 5SV  C13  C  CH2    0  -0.410   -1.1173   1.7316  -1.3016
 5SV  C14  C  CH2    0  -0.419   -2.1379   1.0177  -0.4247
 5SV  C15  C  CH2    0  -0.412   -3.4790   0.8108  -1.1170
 5SV  O2P  O  OP    -1  -0.790    6.7152   4.6369  -2.2698
 5SV  P    P  P      0   1.358    6.3544   3.3128  -1.6728
 5SV  O1P  O  O      0  -0.795    6.4429   2.0585  -2.4950
 5SV  O5'  O  O2     0  -0.613    7.2617   3.1708  -0.3126
 5SV  C5'  C  CH2    0  -0.161    7.6778   1.9255   0.2010
 5SV  C4'  C  CH1    0  -0.037    6.9548   1.5707   1.4890
 5SV  O4'  O  O2     0  -0.478    5.5516   1.3972   1.2757
 5SV  C3'  C  CH1    0  -0.031    7.4470   0.2510   2.0711
 5SV  O3'  O  OH1    0  -0.669    7.2499   0.2689   3.4615
 5SV  C2'  C  CH1    0  -0.053    6.4946  -0.7392   1.3967
 5SV  O2'  O  OH1    0  -0.655    6.3214  -1.9484   2.0734
 5SV  C1'  C  CH1    0   0.215    5.1886   0.0544   1.4086
 5SV  N9   N  NR5    0  -0.539    4.2738  -0.3080   0.3544
 5SV  N7   N  N      0  -0.456    3.4195  -0.5084  -1.6959
 5SV  N6   N  NH2    0  -0.820    0.5964  -1.6368  -2.0509
 5SV  O3P  O  O2     0  -0.614    4.8884   3.4197  -0.9568
 5SV  C16  C  CH2    0  -0.412   -4.5002   0.0702  -0.2628
 5SV  C17  C  CH2    0  -0.412   -5.8819   0.0158  -0.9022
 5SV  C18  C  CH2    0  -0.412   -6.9170  -0.7274  -0.0654
 5SV  C19  C  CH2    0  -0.412   -8.3353  -0.5575  -0.5947
 5SV  C20  C  CH2    0  -0.412   -9.3910  -1.3062   0.2100
 5SV  C21  C  CH2    0  -0.412  -10.8106  -0.9747  -0.2340
 5SV  C22  C  CH2    0  -0.412  -11.8909  -1.7113   0.5476
 5SV  C23  C  CH2    0  -0.412  -13.2999  -1.3134   0.1249
 5SV  C24  C  CH2    0  -0.412  -14.3971  -2.0398   0.8924
 5SV  H1   H  HCR6   0   0.251    0.6233  -1.9434   2.2906
 5SV  H2   H  HCR5   0   0.305    5.3283   0.3447  -1.4042
 5SV  H3   H  HCH2   0   0.201    3.8284   2.4254  -2.4400
 5SV  H4   H  HCH2   0   0.200    3.4588   4.1420  -2.2709
 5SV  H5   H  HCH2   0   0.224    2.8683   2.0186  -0.1665
 5SV  H6   H  HCH2   0   0.218    2.4048   3.7060  -0.0627
 5SV  H7   H  HCH2   0   0.211    0.9301   3.4469  -2.0481
 5SV  H8   H  HCH2   0   0.208    1.4706   1.7914  -2.2541
 5SV  H9   H  HCH2   0   0.209    0.5346   1.1824  -0.0402
 5SV  H10  H  HCH2   0   0.210   -0.0215   2.8233   0.1999
 5SV  H11  H  HCH2   0   0.207   -1.5568   2.6498  -1.7067
 5SV  H12  H  HCH2   0   0.203   -0.8848   1.0994  -2.1658
 5SV  H13  H  HCH2   0   0.211   -1.7268   0.0508  -0.1126
 5SV  H14  H  HCH2   0   0.204   -2.2960   1.5898   0.4967
 5SV  H15  H  HCH2   0   0.205   -3.8884   1.7873  -1.4001
 5SV  H16  H  HCH2   0   0.206   -3.3261   0.2673  -2.0561
 5SV  H18  H  HCH2   0   0.214    7.5630   1.1300  -0.5416
 5SV  H19  H  HCH2   0   0.231    8.7454   1.9985   0.4307
 5SV  H20  H  HCH1   0   0.256    7.0918   2.3837   2.2091
 5SV  H21  H  HCH1   0   0.250    8.4953   0.0514   1.8132
 5SV  H22  H  HOH1   0   0.448    7.2235  -0.6448   3.7687
 5SV  H23  H  HCH1   0   0.251    6.8210  -0.9012   0.3611
 5SV  H24  H  HOH1   0   0.469    7.0269  -2.5515   1.8187
 5SV  H25  H  HCH1   0   0.256    4.6501  -0.1259   2.3459
 5SV  H26  H  HNH2   0   0.409    1.0171  -1.3100  -2.9027
 5SV  H27  H  HNH2   0   0.400   -0.3667  -1.9234  -2.0782
 5SV  H28  H  HCH2   0   0.207   -4.1416  -0.9449  -0.0589
 5SV  H29  H  HCH2   0   0.204   -4.5808   0.5626   0.7130
 5SV  H30  H  HCH2   0   0.204   -6.2310   1.0403  -1.0754
 5SV  H31  H  HCH2   0   0.207   -5.8110  -0.4472  -1.8925
 5SV  H32  H  HCH2   0   0.208   -6.6593  -1.7911  -0.0192
 5SV  H33  H  HCH2   0   0.205   -6.8766  -0.3620   0.9668
 5SV  H34  H  HCH2   0   0.204   -8.5813   0.5107  -0.6010
 5SV  H35  H  HCH2   0   0.207   -8.3802  -0.8804  -1.6407
 5SV  H36  H  HCH2   0   0.207   -9.2210  -2.3854   0.1282
 5SV  H37  H  HCH2   0   0.205   -9.2802  -1.0612   1.2721
 5SV  H38  H  HCH2   0   0.205  -10.9679   0.1055  -0.1360
 5SV  H39  H  HCH2   0   0.206  -10.9203  -1.1986  -1.3010
 5SV  H40  H  HCH2   0   0.206  -11.7633  -2.7921   0.4206
 5SV  H41  H  HCH2   0   0.206  -11.7654  -1.5145   1.6181
 5SV  H42  H  HCH2   0   0.206  -13.4213  -0.2323   0.2564
 5SV  H43  H  HCH2   0   0.206  -14.2853  -3.1208   0.7528
 5SV  H44  H  HCH2   0   0.206  -14.2725  -1.8587   1.9658
 5SV  C25  C  CH2    0  -0.411  -15.7994  -1.6186   0.4703
 5SV  C26  C  CH2    0  -0.407  -16.9038  -2.3415   1.2305
 5SV  C27  C  CH2    0  -0.418  -18.3048  -1.9154   0.8082
 5SV  C28  C  CH3    0  -0.663  -19.4012  -2.6444   1.5722
 5SV  H45  H  HCH2   0   0.206  -13.4222  -1.5021  -0.9475
 5SV  H46  H  HCH2   0   0.206  -15.9092  -0.5375   0.6118
 5SV  H47  H  HCH2   0   0.206  -15.9218  -1.7963  -0.6040
 5SV  H48  H  HCH2   0   0.205  -16.7963  -3.4227   1.0876
 5SV  H49  H  HCH2   0   0.205  -16.7815  -2.1657   2.3052
 5SV  H50  H  HCH2   0   0.210  -18.4118  -0.8357   0.9526
 5SV  H51  H  HCH2   0   0.210  -18.4262  -2.0900  -0.2653
 5SV  H52  H  HCH3   0   0.216  -19.3225  -2.4613   2.6456
 5SV  H53  H  HCH3   0   0.226  -20.3942  -2.3243   1.2550
 5SV  H54  H  HCH3   0   0.215  -19.3374  -3.7235   1.4189

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
 5SV  C24  C23  single    1.523  0.020  1.523
 5SV  C23  C22  single    1.524  0.020  1.524
 5SV  C22  C21  single    1.523  0.020  1.523
 5SV  C21  C20  single    1.524  0.020  1.524
 5SV  C20  C19  single    1.524  0.020  1.524
 5SV  C19  C18  single    1.523  0.020  1.523
 5SV  C18  C17  single    1.524  0.020  1.524
 5SV  C17  C16  single    1.523  0.020  1.523
 5SV  C16  C15  single    1.523  0.020  1.523
 5SV  C15  C14  single    1.523  0.020  1.523
 5SV  C14  C13  single    1.523  0.020  1.523
 5SV  C13  C12  single    1.523  0.020  1.523
 5SV  C12  C11  single    1.523  0.020  1.523
 5SV  C11  C10  single    1.522  0.020  1.522
 5SV  N6   C6   single    1.335  0.020  1.335
 5SV  C10  C9   single    1.516  0.020  1.516
 5SV  C9   O3P  single    1.417  0.020  1.417
 5SV  C6   C5   aromatic  1.406  0.020  1.406
 5SV  C6   N1   aromatic  1.338  0.020  1.338
 5SV  N7   C5   aromatic  1.371  0.020  1.371
 5SV  N7   C8   aromatic  1.301  0.020  1.301
 5SV  C5   C4   aromatic  1.386  0.020  1.386
 5SV  N1   C2   aromatic  1.331  0.020  1.331
 5SV  C8   N9   aromatic  1.371  0.020  1.371
 5SV  O3P  P    single    1.635  0.020  1.635
 5SV  C4   N9   aromatic  1.366  0.020  1.366
 5SV  C4   N3   aromatic  1.331  0.020  1.331
 5SV  C2   N3   aromatic  1.322  0.020  1.322
 5SV  O1P  P    deloc     1.502  0.020  1.502
 5SV  N9   C1'  single    1.442  0.020  1.442
 5SV  P    O5'  single    1.641  0.020  1.641
 5SV  P    O2P  deloc     1.497  0.020  1.497
 5SV  C5'  O5'  single    1.410  0.020  1.410
 5SV  C5'  C4'  single    1.519  0.020  1.519
 5SV  C1'  C2'  single    1.528  0.020  1.528
 5SV  C1'  O4'  single    1.397  0.020  1.397
 5SV  C3'  C2'  single    1.530  0.020  1.530
 5SV  C3'  C4'  single    1.524  0.020  1.524
 5SV  C3'  O3'  single    1.404  0.020  1.404
 5SV  C2'  O2'  single    1.396  0.020  1.396
 5SV  O4'  C4'  single    1.430  0.020  1.430
 5SV  C2   H1   single    0.930  0.020  1.080
 5SV  C8   H2   single    0.930  0.020  1.080
 5SV  C9   H3   single    0.970  0.020  1.090
 5SV  C9   H4   single    0.970  0.020  1.090
 5SV  C10  H5   single    0.970  0.020  1.090
 5SV  C10  H6   single    0.970  0.020  1.090
 5SV  C11  H7   single    0.970  0.020  1.090
 5SV  C11  H8   single    0.970  0.020  1.090
 5SV  C12  H9   single    0.970  0.020  1.090
 5SV  C12  H10  single    0.970  0.020  1.090
 5SV  C13  H11  single    0.970  0.020  1.090
 5SV  C13  H12  single    0.970  0.020  1.090
 5SV  C14  H13  single    0.970  0.020  1.090
 5SV  C14  H14  single    0.970  0.020  1.090
 5SV  C15  H15  single    0.970  0.020  1.090
 5SV  C15  H16  single    0.970  0.020  1.090
 5SV  C5'  H18  single    0.970  0.020  1.090
 5SV  C5'  H19  single    0.970  0.020  1.090
 5SV  C4'  H20  single    0.970  0.020  1.090
 5SV  C3'  H21  single    0.970  0.020  1.090
 5SV  O3'  H22  single    0.850  0.020  0.980
 5SV  C2'  H23  single    0.970  0.020  1.090
 5SV  O2'  H24  single    0.850  0.020  0.980
 5SV  C1'  H25  single    0.970  0.020  1.090
 5SV  N6   H26  single    0.860  0.020  1.020
 5SV  N6   H27  single    0.860  0.020  1.020
 5SV  C16  H28  single    0.970  0.020  1.090
 5SV  C16  H29  single    0.970  0.020  1.090
 5SV  C17  H30  single    0.970  0.020  1.090
 5SV  C17  H31  single    0.970  0.020  1.090
 5SV  C18  H32  single    0.970  0.020  1.090
 5SV  C18  H33  single    0.970  0.020  1.090
 5SV  C19  H34  single    0.970  0.020  1.090
 5SV  C19  H35  single    0.970  0.020  1.090
 5SV  C20  H36  single    0.970  0.020  1.090
 5SV  C20  H37  single    0.970  0.020  1.090
 5SV  C21  H38  single    0.970  0.020  1.090
 5SV  C21  H39  single    0.970  0.020  1.090
 5SV  C22  H40  single    0.970  0.020  1.090
 5SV  C22  H41  single    0.970  0.020  1.090
 5SV  C23  H42  single    0.970  0.020  1.090
 5SV  C24  H43  single    0.970  0.020  1.090
 5SV  C24  H44  single    0.970  0.020  1.090
 5SV  C24  C25  single    1.524  0.020  1.524
 5SV  C25  C26  single    1.523  0.020  1.523
 5SV  C26  C27  single    1.524  0.020  1.524
 5SV  C27  C28  single    1.522  0.020  1.522
 5SV  C23  H45  single    0.970  0.020  1.090
 5SV  C25  H46  single    0.970  0.020  1.090
 5SV  C25  H47  single    0.970  0.020  1.090
 5SV  C26  H48  single    0.970  0.020  1.090
 5SV  C26  H49  single    0.970  0.020  1.090
 5SV  C27  H50  single    0.970  0.020  1.090
 5SV  C27  H51  single    0.970  0.020  1.090
 5SV  C28  H52  single    0.970  0.020  1.090
 5SV  C28  H53  single    0.970  0.020  1.090
 5SV  C28  H54  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
 5SV  H1   C2   N3   116.12  3.000
 5SV  H1   C2   N1   115.45  3.000
 5SV  N3   C2   N1   128.43  3.000
 5SV  N9   C4   N3   128.50  3.000
 5SV  N3   C4   C5   126.35  3.000
 5SV  N9   C4   C5   105.15  3.000
 5SV  N6   C6   N1   119.30  3.000
 5SV  N1   C6   C5   118.02  3.000
 5SV  N6   C6   C5   122.68  3.000
 5SV  N7   C5   C6   132.81  3.000
 5SV  N7   C5   C4   110.80  3.000
 5SV  C6   C5   C4   116.35  3.000
 5SV  C6   N1   C2   119.06  3.000
 5SV  C4   N3   C2   111.79  3.000
 5SV  H2   C8   N7   124.51  3.000
 5SV  H2   C8   N9   122.25  3.000
 5SV  N7   C8   N9   113.17  3.000
 5SV  H4   C9   H3   107.14  3.000
 5SV  H4   C9   O3P  110.33  3.000
 5SV  H3   C9   O3P  110.88  3.000
 5SV  H4   C9   C10  110.09  3.000
 5SV  H3   C9   C10  109.41  3.000
 5SV  O3P  C9   C10  108.97  3.000
 5SV  H6   C10  H5   106.55  3.000
 5SV  H6   C10  C11  109.89  3.000
 5SV  H5   C10  C11  109.34  3.000
 5SV  H6   C10  C9   109.84  3.000
 5SV  H5   C10  C9   108.59  3.000
 5SV  C11  C10  C9   112.44  3.000
 5SV  H8   C11  H7   106.35  3.000
 5SV  H8   C11  C12  108.64  3.000
 5SV  H7   C11  C12  109.70  3.000
 5SV  H8   C11  C10  109.27  3.000
 5SV  H7   C11  C10  109.95  3.000
 5SV  C12  C11  C10  112.72  3.000
 5SV  H10  C12  H9   105.97  3.000
 5SV  H10  C12  C13  109.74  3.000
 5SV  H9   C12  C13  109.28  3.000
 5SV  H10  C12  C11  109.73  3.000
 5SV  H9   C12  C11  108.76  3.000
 5SV  C13  C12  C11  113.11  3.000
 5SV  H12  C13  H11  106.09  3.000
 5SV  H12  C13  C14  109.01  3.000
 5SV  H11  C13  C14  109.68  3.000
 5SV  H12  C13  C12  109.06  3.000
 5SV  H11  C13  C12  109.35  3.000
 5SV  C14  C13  C12  113.38  3.000
 5SV  H14  C14  H13  105.97  3.000
 5SV  H14  C14  C15  109.02  3.000
 5SV  H13  C14  C15  109.87  3.000
 5SV  H14  C14  C13  109.63  3.000
 5SV  H13  C14  C13  109.03  3.000
 5SV  C15  C14  C13  113.07  3.000
 5SV  H16  C15  H15  105.82  3.000
 5SV  H16  C15  C16  109.45  3.000
 5SV  H15  C15  C16  109.12  3.000
 5SV  H16  C15  C14  109.51  3.000
 5SV  H15  C15  C14  108.98  3.000
 5SV  C16  C15  C14  113.66  3.000
 5SV  O3P  P    O5'   97.95  3.000
 5SV  O5'  P    O1P  110.41  3.000
 5SV  O3P  P    O1P  110.31  3.000
 5SV  O5'  P    O2P  105.89  3.000
 5SV  O1P  P    O2P  120.41  3.000
 5SV  O3P  P    O2P  109.45  3.000
 5SV  C5'  O5'  P    122.78  3.000
 5SV  H19  C5'  H18  107.05  3.000
 5SV  H19  C5'  C4'  107.57  3.000
 5SV  H18  C5'  C4'  110.83  3.000
 5SV  H19  C5'  O5'  107.78  3.000
 5SV  H18  C5'  O5'  111.35  3.000
 5SV  C4'  C5'  O5'  112.01  3.000
 5SV  H20  C4'  C3'  110.58  3.000
 5SV  H20  C4'  O4'  108.13  3.000
 5SV  C3'  C4'  O4'  105.60  3.000
 5SV  H20  C4'  C5'  108.95  3.000
 5SV  O4'  C4'  C5'  111.64  3.000
 5SV  C3'  C4'  C5'  111.86  3.000
 5SV  C1'  O4'  C4'  110.93  3.000
 5SV  H21  C3'  C2'  111.90  3.000
 5SV  H21  C3'  O3'  111.65  3.000
 5SV  C2'  C3'  O3'  110.93  3.000
 5SV  H21  C3'  C4'  112.09  3.000
 5SV  O3'  C3'  C4'  108.77  3.000
 5SV  C2'  C3'  C4'  101.01  3.000
 5SV  H22  O3'  C3'  107.89  3.000
 5SV  H23  C2'  C1'  109.76  3.000
 5SV  H23  C2'  O2'  111.48  3.000
 5SV  C1'  C2'  O2'  109.87  3.000
 5SV  H23  C2'  C3'  109.03  3.000
 5SV  O2'  C2'  C3'  115.08  3.000
 5SV  C1'  C2'  C3'  101.09  3.000
 5SV  H24  O2'  C2'  108.87  3.000
 5SV  H25  C1'  N9   105.80  3.000
 5SV  H25  C1'  C2'  109.95  3.000
 5SV  N9   C1'  C2'  113.95  3.000
 5SV  H25  C1'  O4'  111.54  3.000
 5SV  C2'  C1'  O4'  106.04  3.000
 5SV  N9   C1'  O4'  109.68  3.000
 5SV  C1'  N9   C8   127.30  3.000
 5SV  C1'  N9   C4   126.31  3.000
 5SV  C8   N9   C4   106.32  3.000
 5SV  C8   N7   C5   104.56  3.000
 5SV  H27  N6   H26  118.09  3.000
 5SV  H27  N6   C6   120.05  3.000
 5SV  H26  N6   C6   120.84  3.000
 5SV  P    O3P  C9   120.59  3.000
 5SV  H29  C16  H28  105.94  3.000
 5SV  H29  C16  C17  108.84  3.000
 5SV  H28  C16  C17  109.99  3.000
 5SV  H29  C16  C15  109.28  3.000
 5SV  H28  C16  C15  109.60  3.000
 5SV  C17  C16  C15  112.95  3.000
 5SV  H31  C17  H30  105.83  3.000
 5SV  H31  C17  C18  109.51  3.000
 5SV  H30  C17  C18  109.04  3.000
 5SV  H31  C17  C16  109.62  3.000
 5SV  H30  C17  C16  108.77  3.000
 5SV  C18  C17  C16  113.76  3.000
 5SV  H33  C18  H32  105.99  3.000
 5SV  H33  C18  C19  108.93  3.000
 5SV  H32  C18  C19  110.00  3.000
 5SV  H33  C18  C17  109.24  3.000
 5SV  H32  C18  C17  109.68  3.000
 5SV  C19  C18  C17  112.77  3.000
 5SV  H35  C19  H34  105.81  3.000
 5SV  H35  C19  C20  109.33  3.000
 5SV  H34  C19  C20  109.05  3.000
 5SV  H35  C19  C18  109.69  3.000
 5SV  H34  C19  C18  108.64  3.000
 5SV  C20  C19  C18  114.00  3.000
 5SV  H37  C20  H36  106.08  3.000
 5SV  H37  C20  C21  109.15  3.000
 5SV  H36  C20  C21  109.70  3.000
 5SV  H37  C20  C19  109.39  3.000
 5SV  H36  C20  C19  109.70  3.000
 5SV  C21  C20  C19  112.62  3.000
 5SV  H39  C21  H38  105.91  3.000
 5SV  H39  C21  C22  109.25  3.000
 5SV  H38  C21  C22  109.20  3.000
 5SV  H39  C21  C20  109.42  3.000
 5SV  H38  C21  C20  108.79  3.000
 5SV  C22  C21  C20  113.95  3.000
 5SV  H41  C22  H40  106.09  3.000
 5SV  H41  C22  C23  109.27  3.000
 5SV  H40  C22  C23  109.45  3.000
 5SV  H41  C22  C21  109.47  3.000
 5SV  H40  C22  C21  109.57  3.000
 5SV  C23  C22  C21  112.78  3.000
 5SV  H45  C23  H42  105.96  3.000
 5SV  H45  C23  C24  109.31  3.000
 5SV  H42  C23  C24  109.29  3.000
 5SV  H45  C23  C22  109.25  3.000
 5SV  H42  C23  C22  109.07  3.000
 5SV  C24  C23  C22  113.68  3.000
 5SV  C25  C24  H44  109.28  3.000
 5SV  C25  C24  H43  109.34  3.000
 5SV  H44  C24  H43  106.04  3.000
 5SV  C25  C24  C23  113.05  3.000
 5SV  H44  C24  C23  109.44  3.000
 5SV  H43  C24  C23  109.44  3.000
 5SV  H47  C25  H46  105.98  3.000
 5SV  H47  C25  C26  109.36  3.000
 5SV  H46  C25  C26  109.34  3.000
 5SV  H47  C25  C24  109.24  3.000
 5SV  H46  C25  C24  109.21  3.000
 5SV  C26  C25  C24  113.44  3.000
 5SV  H49  C26  H48  105.98  3.000
 5SV  H49  C26  C27  109.23  3.000
 5SV  H48  C26  C27  109.26  3.000
 5SV  H49  C26  C25  109.42  3.000
 5SV  H48  C26  C25  109.39  3.000
 5SV  C27  C26  C25  113.30  3.000
 5SV  H51  C27  H50  106.02  3.000
 5SV  H51  C27  C28  109.63  3.000
 5SV  H50  C27  C28  109.62  3.000
 5SV  H51  C27  C26  109.22  3.000
 5SV  H50  C27  C26  109.22  3.000
 5SV  C28  C27  C26  112.90  3.000
 5SV  H54  C28  H53  107.62  3.000
 5SV  H54  C28  H52  107.43  3.000
 5SV  H53  C28  H52  107.60  3.000
 5SV  H54  C28  C27  111.15  3.000
 5SV  H53  C28  C27  111.67  3.000
 5SV  H52  C28  C27  111.17  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
 5SV  CONST_01  C5   C6   N1   C2      0.00   0.0  0
 5SV  CONST_02  C5   C4   N3   C2      0.00   0.0  0
 5SV  CONST_03  N9   C4   N3   C2    180.00   0.0  0
 5SV  CONST_04  N1   C6   C5   C4      0.00   0.0  0
 5SV  CONST_05  C8   N7   C5   C4      0.00   0.0  0
 5SV  CONST_06  N7   C8   N9   C4      0.00   0.0  0
 5SV  CONST_07  N1   C2   N3   C4      0.00   0.0  0
 5SV  CONST_08  C8   N7   C5   C6    180.00   0.0  0
 5SV  CONST_09  N9   C4   C5   C6    180.00   0.0  0
 5SV  CONST_10  N3   C4   C5   C6      0.00   0.0  0
 5SV  CONST_11  N3   C2   N1   C6      0.00   0.0  0
 5SV  CONST_12  N9   C8   N7   C5      0.00   0.0  0
 5SV  CONST_13  C8   N9   C4   C5      0.00   0.0  0
 5SV  CONST_14  N7   C5   C6   N1    180.00   0.0  0
 5SV  CONST_15  N7   C5   C4   N3    180.00   0.0  0
 5SV  CONST_16  C8   N9   C4   N3    180.00   0.0  0
 5SV  CONST_17  N7   C5   C4   N9      0.00   0.0  0
 5SV  CONST_18  C1'  N9   C4   C5    180.00   0.0  0
 5SV  CONST_19  C1'  N9   C4   N3      0.00   0.0  0
 5SV  CONST_20  N7   C8   N9   C1'   180.00   0.0  0
 5SV  CONST_21  N6   C6   N1   C2    180.00   0.0  0
 5SV  CONST_22  N6   C6   C5   C4    180.00   0.0  0
 5SV  CONST_23  N6   C6   C5   N7      0.00   0.0  0
 5SV  CONST_24  H2   C8   N9   C4    180.00   0.0  0
 5SV  CONST_25  H1   C2   N3   C4    180.00   0.0  0
 5SV  CONST_26  H26  N6   C6   C5      0.00   0.0  0
 5SV  CONST_27  H27  N6   C6   C5    180.00   0.0  0
 5SV  Var_01    C4'  C5'  O5'  P    -109.25  30.0  1
 5SV  Var_02    C12  C11  C10  C9    173.95  30.0  1
 5SV  Var_03    O1P  P    O3P  C9    -49.05  30.0  3
 5SV  Var_04    C13  C12  C11  C10  -179.28  30.0  1
 5SV  Var_05    C14  C13  C12  C11   170.12  30.0  1
 5SV  Var_06    O3P  C9   C10  C11  -175.83  30.0  3
 5SV  Var_07    C15  C14  C13  C12   174.04  30.0  1
 5SV  Var_08    C16  C15  C14  C13   178.71  30.0  1
 5SV  Var_09    C17  C16  C15  C14   173.22  30.0  1
 5SV  Var_10    C18  C17  C16  C15   179.72  30.0  1
 5SV  Var_11    O3P  P    O5'  C5'    96.06  30.0  1
 5SV  Var_12    C19  C18  C17  C16   169.70  30.0  1
 5SV  Var_13    C20  C19  C18  C17   179.16  30.0  1
 5SV  Var_14    C21  C20  C19  C18   172.66  30.0  1
 5SV  Var_15    C22  C21  C20  C19   179.78  30.0  1
 5SV  Var_16    C23  C22  C21  C20   177.41  30.0  1
 5SV  Var_17    C24  C23  C22  C21   179.91  30.0  1
 5SV  Var_18    C25  C24  C23  C22   179.29  30.0  1
 5SV  Var_19    C26  C25  C24  C23   179.89  30.0  3
 5SV  Var_20    C27  C26  C25  C24   179.86  30.0  3
 5SV  Var_21    C28  C27  C26  C25   179.93  30.0  3
 5SV  Var_22    H52  C28  C27  C26    59.78  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
 5SV  chir_02  C4'  C5'  C3'  O4'  positiv
 5SV  chir_03  C3'  O3'  C2'  C4'  negativ
 5SV  chir_04  C2'  O2'  C1'  C3'  negativ
 5SV  chir_05  C1'  O4'  N9   C2'  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
 5SV  plan-1  C2   0.020
 5SV  plan-1  C4   0.020
 5SV  plan-1  C6   0.020
 5SV  plan-1  C5   0.020
 5SV  plan-1  N1   0.020
 5SV  plan-1  N3   0.020
 5SV  plan-1  C8   0.020
 5SV  plan-1  C1'  0.020
 5SV  plan-1  N9   0.020
 5SV  plan-1  N7   0.020
 5SV  plan-1  N6   0.020
 5SV  plan-1  H1   0.020
 5SV  plan-1  H2   0.020
 5SV  plan-2  C6   0.020
 5SV  plan-2  N6   0.020
 5SV  plan-2  H26  0.020
 5SV  plan-2  H27  0.020

