# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 20:43:46 2022
#   Inital geometry file: a 157 line input string
#   Ligand name: (1~{S},6~{R},8~{R},9~{S},10~{S},15~{R},17~{R},18~{S})-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecane-9,18-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@@H]3O)n6cnc7c(N)ncnc67
#
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
 V7E  V7E  "3',3'-c-di-araAMP"
  ligand  66  44  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V7E
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
 V7E  P     P  P      0   1.411  72.7066  58.7267  31.9569
 V7E  O1P   O  O      0  -0.778  73.2177  57.5518  31.1637
 V7E  O2P   O  OP    -1  -0.751  71.3171  59.2395  31.8180
 V7E  O5'   O  O2     0  -0.623  73.0484  58.3390  33.5100
 V7E  C5'   C  CH2    0  -0.183  72.4889  59.0438  34.5971
 V7E  C4'   C  CH1    0   0.015  73.3994  58.9523  35.7998
 V7E  O4'   O  O2     0  -0.490  73.6426  57.5899  36.1429
 V7E  C3'   C  CH1    0  -0.062  74.7841  59.5683  35.6529
 V7E  O3'   O  O2     0  -0.621  74.6903  60.9664  35.7860
 V7E  C2'   C  CH1    0  -0.002  75.5551  58.8276  36.7454
 V7E  O2'   O  OH1    0  -0.685  76.9335  58.7769  36.6063
 V7E  C1'   C  CH1    0   0.157  74.9343  57.4230  36.6466
 V7E  N9    N  NR5    0  -0.517  75.6909  56.5403  35.7749
 V7E  C8    C  CR15   0   0.087  75.6527  56.4559  34.4092
 V7E  N7    N  N      0  -0.455  76.5045  55.6012  33.9212
 V7E  C5    C  CR56   0  -0.006  77.1532  55.1013  35.0190
 V7E  C6    C  CR6    0   0.447  78.1775  54.1513  35.1738
 V7E  N6    N  NH2    0  -0.817  78.7212  53.4992  34.1394
 V7E  N1    N  N      0  -0.472  78.5994  53.8789  36.4130
 V7E  C2    C  CR16   0   0.037  78.0311  54.5048  37.4415
 V7E  N3    N  N      0  -0.455  77.0693  55.4099  37.4233
 V7E  C4    C  CR56   0   0.492  76.6641  55.6761  36.1827
 V7E  P1    P  P      0   1.413  76.0087  61.9202  35.5282
 V7E  O1P1  O  O      0  -0.750  75.5401  63.3236  35.6838
 V7E  O2P1  O  OP    -1  -0.779  77.1757  61.3670  36.3051
 V7E  O5'1  O  O2     0  -0.623  76.3733  61.5807  33.9700
 V7E  C5'1  C  CH2    0  -0.182  75.6802  62.1638  32.8882
 V7E  C4'1  C  CH1    0   0.015  75.7436  61.2523  31.6841
 V7E  O4'1  O  O2     0  -0.490  77.0977  60.9725  31.3366
 V7E  C3'1  C  CH1    0  -0.061  75.0912  59.8854  31.8377
 V7E  O3'1  O  O2     0  -0.621  73.6967  60.0187  31.7046
 V7E  C2'1  C  CH1    0  -0.003  75.8117  59.0871  30.7515
 V7E  O2'1  O  OH1    0  -0.684  75.8265  57.7087  30.9018
 V7E  C1'1  C  CH1    0   0.157  77.2319  59.6724  30.8448
 V7E  N91   N  NR5    0  -0.518  78.0986  58.9026  31.7218
 V7E  C81   C  CR15   0   0.087  78.1877  58.9527  33.0869
 V7E  N71   N  N      0  -0.455  79.0334  58.0953  33.5806
 V7E  C51   C  CR5    0  -0.007  79.5227  57.4308  32.4876
 V7E  C61   C  C      0   0.448  80.4627  56.3962  32.3405
 V7E  N61   N  NH2    0  -0.817  81.1103  55.8554  33.3786
 V7E  N11   N  N      0  -0.472  80.7289  55.9609  31.1045
 V7E  C21   C  C1     0   0.037  80.1064  56.5261  30.0723
 V7E  N31   N  N      0  -0.456  79.2106  57.4968  30.0833
 V7E  C41   C  CR5    0   0.491  78.9508  57.9158  31.3208
 V7E  H5'A  H  HCH2   0   0.228  72.3401  60.1069  34.3802
 V7E  H5'   H  HCH2   0   0.240  71.5087  58.6274  34.8487
 V7E  H4'   H  HCH1   0   0.244  72.8821  59.4551  36.6290
 V7E  H3'   H  HCH1   0   0.249  75.2200  59.3008  34.6837
 V7E  H2'   H  HCH1   0   0.225  75.2500  59.2517  37.7162
 V7E  HO2'  H  HOH1   0   0.459  77.2219  59.7200  36.5364
 V7E  H1'   H  HCH1   0   0.270  74.9063  56.9287  37.6205
 V7E  H8    H  HCR5   0   0.301  74.9552  57.0316  33.8219
 V7E  H3    H  HNH2   0   0.398  79.5445  52.9404  34.2875
 V7E  HN6   H  HNH2   0   0.408  78.5286  53.7964  33.1983
 V7E  H2    H  HCR6   0   0.247  78.4145  54.2341  38.4198
 V7E  HC5'  H  HCH2   0   0.229  74.6224  62.3407  33.1099
 V7E  HC5A  H  HCH2   0   0.241  76.1228  63.1327  32.6380
 V7E  HC4'  H  HCH1   0   0.245  75.2521  61.7818  30.8560
 V7E  HC3'  H  HCH1   0   0.249  75.3467  59.4485  32.8095
 V7E  HC2'  H  HCH1   0   0.225  75.3957  59.3942  29.7780
 V7E  HO2A  H  HOH1   0   0.459  74.8759  57.4448  30.9570
 V7E  HC1'  H  HCH1   0   0.270  77.7254  59.6797  29.8701
 V7E  HC8   H  HCR5   0   0.302  77.6235  59.6636  33.6688
 V7E  H5    H  HNH2   0   0.398  81.6711  55.0324  33.2377
 V7E  H1N6  H  HNH2   0   0.408  80.8247  56.0665  34.3192
 V7E  HC2   H  H      0   0.247  80.3717  56.1314  29.0970

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
 V7E  P     O1P   deloc     1.507  0.020  1.507
 V7E  P     O2P   deloc     1.488  0.020  1.488
 V7E  P     O5'   single    1.637  0.020  1.637
 V7E  P     O3'1  single    1.647  0.020  1.647
 V7E  O5'   C5'   single    1.411  0.020  1.411
 V7E  C5'   C4'   single    1.511  0.020  1.511
 V7E  C4'   O4'   single    1.426  0.020  1.426
 V7E  C4'   C3'   single    1.523  0.020  1.523
 V7E  O4'   C1'   single    1.396  0.020  1.396
 V7E  C3'   O3'   single    1.408  0.020  1.408
 V7E  C3'   C2'   single    1.529  0.020  1.529
 V7E  O3'   P1    single    1.648  0.020  1.648
 V7E  C2'   O2'   single    1.386  0.020  1.386
 V7E  C2'   C1'   single    1.539  0.020  1.539
 V7E  C1'   N9    single    1.453  0.020  1.453
 V7E  N9    C8    aromatic  1.369  0.020  1.369
 V7E  N9    C4    aromatic  1.364  0.020  1.364
 V7E  C8    N7    aromatic  1.302  0.020  1.302
 V7E  N7    C5    aromatic  1.370  0.020  1.370
 V7E  C5    C6    aromatic  1.406  0.020  1.406
 V7E  C5    C4    aromatic  1.387  0.020  1.387
 V7E  C6    N6    single    1.338  0.020  1.338
 V7E  C6    N1    aromatic  1.337  0.020  1.337
 V7E  N1    C2    aromatic  1.331  0.020  1.331
 V7E  C2    N3    aromatic  1.321  0.020  1.321
 V7E  N3    C4    aromatic  1.332  0.020  1.332
 V7E  P1    O1P1  deloc     1.488  0.020  1.488
 V7E  P1    O2P1  deloc     1.507  0.020  1.507
 V7E  P1    O5'1  single    1.636  0.020  1.636
 V7E  O5'1  C5'1  single    1.411  0.020  1.411
 V7E  C5'1  C4'1  single    1.512  0.020  1.512
 V7E  C4'1  O4'1  single    1.426  0.020  1.426
 V7E  C4'1  C3'1  single    1.522  0.020  1.522
 V7E  O4'1  C1'1  single    1.396  0.020  1.396
 V7E  C3'1  O3'1  single    1.407  0.020  1.407
 V7E  C3'1  C2'1  single    1.528  0.020  1.528
 V7E  C2'1  O2'1  single    1.387  0.020  1.387
 V7E  C2'1  C1'1  single    1.539  0.020  1.539
 V7E  C1'1  N91   single    1.454  0.020  1.454
 V7E  N91   C81   aromatic  1.369  0.020  1.369
 V7E  N91   C41   aromatic  1.364  0.020  1.364
 V7E  C81   N71   aromatic  1.302  0.020  1.302
 V7E  N71   C51   aromatic  1.370  0.020  1.370
 V7E  C51   C61   aromatic  1.406  0.020  1.406
 V7E  C51   C41   aromatic  1.387  0.020  1.387
 V7E  C61   N61   single    1.338  0.020  1.338
 V7E  C61   N11   aromatic  1.337  0.020  1.337
 V7E  N11   C21   aromatic  1.331  0.020  1.331
 V7E  C21   N31   aromatic  1.321  0.020  1.321
 V7E  N31   C41   aromatic  1.332  0.020  1.332
 V7E  C5'   H5'A  single    0.970  0.020  1.090
 V7E  C5'   H5'   single    0.970  0.020  1.090
 V7E  C4'   H4'   single    0.970  0.020  1.090
 V7E  C3'   H3'   single    0.970  0.020  1.090
 V7E  C2'   H2'   single    0.970  0.020  1.090
 V7E  O2'   HO2'  single    0.850  0.020  0.980
 V7E  C1'   H1'   single    0.970  0.020  1.090
 V7E  C8    H8    single    0.930  0.020  1.080
 V7E  N6    H3    single    0.890  0.020  1.040
 V7E  N6    HN6   single    0.890  0.020  1.040
 V7E  C2    H2    single    0.930  0.020  1.080
 V7E  C5'1  HC5'  single    0.970  0.020  1.090
 V7E  C5'1  HC5A  single    0.970  0.020  1.090
 V7E  C4'1  HC4'  single    0.970  0.020  1.090
 V7E  C3'1  HC3'  single    0.970  0.020  1.090
 V7E  C2'1  HC2'  single    0.970  0.020  1.090
 V7E  O2'1  HO2A  single    0.850  0.020  0.980
 V7E  C1'1  HC1'  single    0.970  0.020  1.090
 V7E  C81   HC8   single    0.930  0.020  1.080
 V7E  N61   H5    single    0.860  0.020  1.020
 V7E  N61   H1N6  single    0.860  0.020  1.020
 V7E  C21   HC2   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 V7E  O3'1  P     O5'   101.87  3.000
 V7E  O3'1  P     O2P   106.07  3.000
 V7E  O5'   P     O2P   111.42  3.000
 V7E  O3'1  P     O1P   109.09  3.000
 V7E  O5'   P     O1P   104.12  3.000
 V7E  O2P   P     O1P   122.44  3.000
 V7E  C5'   O5'   P     121.99  3.000
 V7E  H5'   C5'   H5'A  107.05  3.000
 V7E  H5'   C5'   C4'   109.49  3.000
 V7E  H5'A  C5'   C4'   107.35  3.000
 V7E  H5'   C5'   O5'   110.01  3.000
 V7E  H5'A  C5'   O5'   112.72  3.000
 V7E  C4'   C5'   O5'   110.12  3.000
 V7E  H4'   C4'   C3'   108.41  3.000
 V7E  H4'   C4'   O4'   109.62  3.000
 V7E  C3'   C4'   O4'   104.76  3.000
 V7E  H4'   C4'   C5'   106.81  3.000
 V7E  C3'   C4'   C5'   116.52  3.000
 V7E  O4'   C4'   C5'   110.62  3.000
 V7E  C1'   O4'   C4'   111.02  3.000
 V7E  H3'   C3'   C2'   108.25  3.000
 V7E  H3'   C3'   O3'   110.65  3.000
 V7E  C2'   C3'   O3'   116.58  3.000
 V7E  H3'   C3'   C4'   110.38  3.000
 V7E  C2'   C3'   C4'   101.16  3.000
 V7E  O3'   C3'   C4'   109.40  3.000
 V7E  P1    O3'   C3'   120.46  3.000
 V7E  H2'   C2'   C1'   107.22  3.000
 V7E  H2'   C2'   O2'   112.18  3.000
 V7E  C1'   C2'   O2'   111.18  3.000
 V7E  H2'   C2'   C3'   107.66  3.000
 V7E  C1'   C2'   C3'   101.13  3.000
 V7E  O2'   C2'   C3'   116.58  3.000
 V7E  HO2'  O2'   C2'   105.20  3.000
 V7E  H1'   C1'   N9    105.86  3.000
 V7E  H1'   C1'   C2'   111.47  3.000
 V7E  N9    C1'   C2'   112.52  3.000
 V7E  H1'   C1'   O4'   110.60  3.000
 V7E  N9    C1'   O4'   109.75  3.000
 V7E  C2'   C1'   O4'   106.69  3.000
 V7E  C4    N9    C8    106.21  3.000
 V7E  C4    N9    C1'   125.25  3.000
 V7E  C8    N9    C1'   128.42  3.000
 V7E  H8    C8    N7    124.73  3.000
 V7E  H8    C8    N9    121.91  3.000
 V7E  N7    C8    N9    113.34  3.000
 V7E  C5    N7    C8    104.42  3.000
 V7E  C4    C5    C6    116.41  3.000
 V7E  C4    C5    N7    110.74  3.000
 V7E  C6    C5    N7    132.85  3.000
 V7E  N1    C6    N6    119.27  3.000
 V7E  N1    C6    C5    118.01  3.000
 V7E  N6    C6    C5    122.71  3.000
 V7E  HN6   N6    H3    117.31  3.000
 V7E  HN6   N6    C6    120.10  3.000
 V7E  H3    N6    C6    119.30  3.000
 V7E  C2    N1    C6    119.04  3.000
 V7E  H2    C2    N3    116.15  3.000
 V7E  H2    C2    N1    115.36  3.000
 V7E  N3    C2    N1    128.49  3.000
 V7E  C4    N3    C2    111.79  3.000
 V7E  N3    C4    C5    126.25  3.000
 V7E  N3    C4    N9    128.48  3.000
 V7E  C5    C4    N9    105.27  3.000
 V7E  O5'1  P1    O2P1  104.02  3.000
 V7E  O5'1  P1    O1P1  111.44  3.000
 V7E  O2P1  P1    O1P1  122.43  3.000
 V7E  O5'1  P1    O3'   101.96  3.000
 V7E  O2P1  P1    O3'   109.06  3.000
 V7E  O1P1  P1    O3'   106.13  3.000
 V7E  C5'1  O5'1  P1    122.35  3.000
 V7E  HC5A  C5'1  HC5'  107.09  3.000
 V7E  HC5A  C5'1  C4'1  109.56  3.000
 V7E  HC5'  C5'1  C4'1  107.41  3.000
 V7E  HC5A  C5'1  O5'1  110.04  3.000
 V7E  HC5'  C5'1  O5'1  112.71  3.000
 V7E  C4'1  C5'1  O5'1  109.93  3.000
 V7E  HC4'  C4'1  C3'1  108.48  3.000
 V7E  HC4'  C4'1  O4'1  109.61  3.000
 V7E  C3'1  C4'1  O4'1  104.80  3.000
 V7E  HC4'  C4'1  C5'1  106.91  3.000
 V7E  C3'1  C4'1  C5'1  116.30  3.000
 V7E  O4'1  C4'1  C5'1  110.63  3.000
 V7E  C1'1  O4'1  C4'1  111.09  3.000
 V7E  HC3'  C3'1  C2'1  108.19  3.000
 V7E  HC3'  C3'1  O3'1  110.66  3.000
 V7E  C2'1  C3'1  O3'1  116.71  3.000
 V7E  HC3'  C3'1  C4'1  110.34  3.000
 V7E  C2'1  C3'1  C4'1  101.26  3.000
 V7E  O3'1  C3'1  C4'1  109.28  3.000
 V7E  C3'1  O3'1  P     120.46  3.000
 V7E  HC2'  C2'1  C1'1  107.21  3.000
 V7E  HC2'  C2'1  O2'1  112.13  3.000
 V7E  C1'1  C2'1  O2'1  111.20  3.000
 V7E  HC2'  C2'1  C3'1  107.71  3.000
 V7E  C1'1  C2'1  C3'1  101.15  3.000
 V7E  O2'1  C2'1  C3'1  116.56  3.000
 V7E  HO2A  O2'1  C2'1  105.15  3.000
 V7E  HC1'  C1'1  N91   105.81  3.000
 V7E  HC1'  C1'1  C2'1  111.42  3.000
 V7E  N91   C1'1  C2'1  112.68  3.000
 V7E  HC1'  C1'1  O4'1  110.57  3.000
 V7E  N91   C1'1  O4'1  109.75  3.000
 V7E  C2'1  C1'1  O4'1  106.66  3.000
 V7E  C41   N91   C81   106.19  3.000
 V7E  C41   N91   C1'1  125.33  3.000
 V7E  C81   N91   C1'1  128.40  3.000
 V7E  HC8   C81   N71   124.72  3.000
 V7E  HC8   C81   N91   121.89  3.000
 V7E  N71   C81   N91   113.36  3.000
 V7E  C51   N71   C81   104.42  3.000
 V7E  C41   C51   C61   116.43  3.000
 V7E  C41   C51   N71   110.76  3.000
 V7E  C61   C51   N71   132.81  3.000
 V7E  N11   C61   N61   119.29  3.000
 V7E  N11   C61   C51   118.00  3.000
 V7E  N61   C61   C51   122.69  3.000
 V7E  H1N6  N61   H5    117.47  3.000
 V7E  H1N6  N61   C61   120.24  3.000
 V7E  H5    N61   C61   119.47  3.000
 V7E  C21   N11   C61   119.03  3.000
 V7E  HC2   C21   N31   116.14  3.000
 V7E  HC2   C21   N11   115.35  3.000
 V7E  N31   C21   N11   128.51  3.000
 V7E  C41   N31   C21   111.79  3.000
 V7E  N31   C41   C51   126.24  3.000
 V7E  N31   C41   N91   128.49  3.000
 V7E  C51   C41   N91   105.27  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
 V7E  CONST_01  C5    N7    C8    N9       0.00   0.0  0
 V7E  CONST_02  N7    C5    C4    N9       0.00   0.0  0
 V7E  CONST_03  C6    C5    C4    N9     180.00   0.0  0
 V7E  CONST_04  C2    N3    C4    N9     180.00   0.0  0
 V7E  CONST_05  C5    C4    N9    C8       0.00   0.0  0
 V7E  CONST_06  N3    C4    N9    C8     180.00   0.0  0
 V7E  CONST_07  C6    C5    N7    C8     180.00   0.0  0
 V7E  CONST_08  C4    C5    N7    C8       0.00   0.0  0
 V7E  CONST_09  C4    N9    C8    N7       0.00   0.0  0
 V7E  CONST_10  N1    C6    C5    N7     180.00   0.0  0
 V7E  CONST_11  N3    C4    C5    N7     180.00   0.0  0
 V7E  CONST_12  C2    N1    C6    C5       0.00   0.0  0
 V7E  CONST_13  C2    N3    C4    C5       0.00   0.0  0
 V7E  CONST_14  N3    C4    C5    C6       0.00   0.0  0
 V7E  CONST_15  N3    C2    N1    C6       0.00   0.0  0
 V7E  CONST_16  C4    C5    C6    N1       0.00   0.0  0
 V7E  CONST_17  C4    N3    C2    N1       0.00   0.0  0
 V7E  CONST_18  C51   N71   C81   N91      0.00   0.0  0
 V7E  CONST_19  N71   C51   C41   N91      0.00   0.0  0
 V7E  CONST_20  C61   C51   C41   N91    180.00   0.0  0
 V7E  CONST_21  C21   N31   C41   N91    180.00   0.0  0
 V7E  CONST_22  C51   C41   N91   C81      0.00   0.0  0
 V7E  CONST_23  N31   C41   N91   C81    180.00   0.0  0
 V7E  CONST_24  C61   C51   N71   C81    180.00   0.0  0
 V7E  CONST_25  C41   C51   N71   C81      0.00   0.0  0
 V7E  CONST_26  C41   N91   C81   N71      0.00   0.0  0
 V7E  CONST_27  N11   C61   C51   N71    180.00   0.0  0
 V7E  CONST_28  N31   C41   C51   N71    180.00   0.0  0
 V7E  CONST_29  C21   N11   C61   C51      0.00   0.0  0
 V7E  CONST_30  C21   N31   C41   C51      0.00   0.0  0
 V7E  CONST_31  N31   C41   C51   C61      0.00   0.0  0
 V7E  CONST_32  N31   C21   N11   C61      0.00   0.0  0
 V7E  CONST_33  C41   C51   C61   N11      0.00   0.0  0
 V7E  CONST_34  C41   N31   C21   N11      0.00   0.0  0
 V7E  CONST_35  N7    C8    N9    C1'    180.00   0.0  0
 V7E  CONST_36  C5    C4    N9    C1'    180.00   0.0  0
 V7E  CONST_37  N3    C4    N9    C1'      0.00   0.0  0
 V7E  CONST_38  N71   C81   N91   C1'1   180.00   0.0  0
 V7E  CONST_39  C51   C41   N91   C1'1   180.00   0.0  0
 V7E  CONST_40  N31   C41   N91   C1'1     0.00   0.0  0
 V7E  CONST_41  N6    C6    C5    N7       0.00   0.0  0
 V7E  CONST_42  C4    C5    C6    N6     180.00   0.0  0
 V7E  CONST_43  C2    N1    C6    N6     180.00   0.0  0
 V7E  CONST_44  N61   C61   C51   N71      0.00   0.0  0
 V7E  CONST_45  C41   C51   C61   N61    180.00   0.0  0
 V7E  CONST_46  C21   N11   C61   N61    180.00   0.0  0
 V7E  CONST_47  H8    C8    N9    C1'      0.00   0.0  0
 V7E  CONST_48  H8    C8    N7    C5     180.00   0.0  0
 V7E  CONST_49  H2    C2    N1    C6     180.00   0.0  0
 V7E  CONST_50  H8    C8    N9    C4     180.00   0.0  0
 V7E  CONST_51  H2    C2    N3    C4     180.00   0.0  0
 V7E  CONST_52  HC8   C81   N91   C1'1     0.00   0.0  0
 V7E  CONST_53  HC8   C81   N71   C51    180.00   0.0  0
 V7E  CONST_54  HC2   C21   N11   C61    180.00   0.0  0
 V7E  CONST_55  HC8   C81   N91   C41    180.00   0.0  0
 V7E  CONST_56  HC2   C21   N31   C41    180.00   0.0  0
 V7E  CONST_57  H3    N6    C6    C5     180.00   0.0  0
 V7E  CONST_58  HN6   N6    C6    C5       0.00   0.0  0
 V7E  CONST_59  H3    N6    C6    N1       0.00   0.0  0
 V7E  CONST_60  HN6   N6    C6    N1     180.00   0.0  0
 V7E  CONST_61  H5    N61   C61   C51    180.00   0.0  0
 V7E  CONST_62  H1N6  N61   C61   C51      0.00   0.0  0
 V7E  CONST_63  H5    N61   C61   N11      0.00   0.0  0
 V7E  CONST_64  H1N6  N61   C61   N11    180.00   0.0  0
 V7E  Var_01    C4'   C5'   O5'   P     -153.55  30.0  1
 V7E  Var_02    C3'1  O3'1  P     O5'     59.88  30.0  1
 V7E  Var_03    O3'1  P     O5'   C5'     79.98  30.0  1
 V7E  Var_04    O5'1  P1    O3'   C3'     60.43  30.0  1
 V7E  Var_05    C5'1  O5'1  P1    O3'     79.91  30.0  1
 V7E  Var_06    C4'1  C5'1  O5'1  P1    -153.52  30.0  1
 V7E  Var_07    C5'   O5'   P     O1P   -166.60  30.0  1
 V7E  Var_08    C3'1  O3'1  P     O1P    -49.79  30.0  1
 V7E  Var_09    C5'   O5'   P     O2P    -32.74  30.0  1
 V7E  Var_10    C3'1  O3'1  P     O2P    176.56  30.0  1
 V7E  Var_11    O1P1  P1    O3'   C3'    177.19  30.0  1
 V7E  Var_12    O2P1  P1    O3'   C3'    -49.14  30.0  1
 V7E  Var_13    C5'1  O5'1  P1    O1P1   -32.93  30.0  1
 V7E  Var_14    C5'1  O5'1  P1    O2P1  -166.70  30.0  1
 V7E  Var_15    H5'A  C5'   O5'   P      -33.71  30.0  1
 V7E  Var_16    H5'   C5'   O5'   P       85.69  30.0  1
 V7E  Var_17    HC5'  C5'1  O5'1  P1     -33.73  30.0  1
 V7E  Var_18    HC5A  C5'1  O5'1  P1      85.73  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
 V7E  chir_02  C4'   C5'   O4'   C3'   negativ
 V7E  chir_03  C3'   O3'   C2'   C4'   negativ
 V7E  chir_04  C2'   O2'   C1'   C3'   positiv
 V7E  chir_05  C1'   O4'   N9    C2'   negativ
 V7E  chir_07  C4'1  C5'1  O4'1  C3'1  negativ
 V7E  chir_08  C3'1  O3'1  C2'1  C4'1  negativ
 V7E  chir_09  C2'1  O2'1  C1'1  C3'1  positiv
 V7E  chir_10  C1'1  O4'1  N91   C2'1  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
 V7E  plan-1  C6    0.020
 V7E  plan-1  N6    0.020
 V7E  plan-1  H3    0.020
 V7E  plan-1  HN6   0.020
 V7E  plan-2  C1'   0.020
 V7E  plan-2  N9    0.020
 V7E  plan-2  C8    0.020
 V7E  plan-2  N7    0.020
 V7E  plan-2  C5    0.020
 V7E  plan-2  C6    0.020
 V7E  plan-2  N6    0.020
 V7E  plan-2  N1    0.020
 V7E  plan-2  C2    0.020
 V7E  plan-2  N3    0.020
 V7E  plan-2  C4    0.020
 V7E  plan-2  H8    0.020
 V7E  plan-2  H2    0.020
 V7E  plan-3  C1'1  0.020
 V7E  plan-3  N91   0.020
 V7E  plan-3  C81   0.020
 V7E  plan-3  N71   0.020
 V7E  plan-3  C51   0.020
 V7E  plan-3  C61   0.020
 V7E  plan-3  N61   0.020
 V7E  plan-3  N11   0.020
 V7E  plan-3  C21   0.020
 V7E  plan-3  N31   0.020
 V7E  plan-3  C41   0.020
 V7E  plan-3  HC8   0.020
 V7E  plan-3  HC2   0.020
 V7E  plan-4  C61   0.020
 V7E  plan-4  N61   0.020
 V7E  plan-4  H5    0.020
 V7E  plan-4  H1N6  0.020

