# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Sep 30 00:39:31 2022
#   Inital geometry file: a 209 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(4aS)-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2N[C@@H]3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
#
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
 FA8  FA8  "[[(2R,3S,4S)-5-[(4AS)-7,8-DIMETHYL-2,4-DIOXO-4A,5-DIHYDROBENZO[G]PTERIDIN-10-YL]-2,3,4-TRIHYDROXY-PENTOXY]-HYDROXY-PHOSPHORYL] [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL HYDROGEN PHOSPHATE"  ligand  88  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 (reasonable std)
;

data_comp_FA8
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
 FA8  PA    P  P     0   1.473  29.2867  125.0586   9.0623
 FA8  O1A   O  OH1   0  -0.754  27.7785  124.6256   9.1439
 FA8  O2A   O  O     0  -0.664  30.2361  124.5872  10.0831
 FA8  O5B   O  O2    0  -0.579  29.5814  124.6232   7.5606
 FA8  C5B   C  CH2   0  -0.213  30.7660  125.0677   6.8912
 FA8  C4B   C  CH1   0  -0.045  31.6141  123.8731   6.4766
 FA8  O4B   O  O2    0  -0.488  32.6425  124.3678   5.6143
 FA8  C3B   C  CH1   0  -0.051  32.3267  123.1654   7.6279
 FA8  O3B   O  OH1   0  -0.663  32.5534  121.7945   7.4026
 FA8  C2B   C  CH1   0  -0.034  33.6419  123.9483   7.6977
 FA8  O2B   O  OH1   0  -0.645  34.6898  123.3155   8.3536
 FA8  C1B   C  CH1   0   0.179  33.9072  124.2293   6.2108
 FA8  N9A   N  NR5   0  -0.541  34.6919  125.4087   5.9634
 FA8  C8A   C  CR15  0   0.107  34.3954  126.7000   6.3153
 FA8  N7A   N  N     0  -0.445  35.2954  127.5568   5.9396
 FA8  C5A   C  CR56  0  -0.010  36.2453  126.7987   5.3038
 FA8  C6A   C  CR6   0   0.460  37.4662  127.1184   4.6820
 FA8  N6A   N  NH2   0  -0.816  37.9349  128.3647   4.6107
 FA8  N1A   N  N     0  -0.471  38.1731  126.1196   4.1405
 FA8  C2A   C  CR16  0   0.046  37.6999  124.8787   4.2112
 FA8  N3A   N  N     0  -0.455  36.5777  124.4567   4.7679
 FA8  C4A   C  CR56  0   0.490  35.8871  125.4605   5.3022
 FA8  N1    N  N     0  -0.538  21.1985  126.7020  13.5512
 FA8  C2    C  C     0   0.586  19.9567  126.6047  13.0004
 FA8  O2    O  O     0  -0.443  19.5546  127.3782  12.1599
 FA8  N3    N  NH1   0  -0.709  19.1312  125.5428  13.3883
 FA8  C4    C  C     0   0.592  19.4134  124.6359  14.3542
 FA8  O4    O  O     0  -0.419  18.7524  123.6442  14.5577
 FA8  C4X   C  CH1   0  -0.357  20.5926  124.9966  15.2299
 FA8  N5    N  NH1   0  -0.668  21.3122  123.8098  15.6031
 FA8  C5X   C  CR6   0   0.296  22.3925  124.0771  16.4320
 FA8  C6    C  CR16  0  -0.404  22.7485  123.2533  17.4922
 FA8  C7    C  CR6   0   0.066  23.8348  123.5428  18.3056
 FA8  C7M   C  CH3   0  -0.736  24.1919  122.6327  19.4424
 FA8  C8    C  CR6   0   0.062  24.5733  124.7081  18.0618
 FA8  C8M   C  CH3   0  -0.734  25.7303  125.0802  18.9424
 FA8  C9    C  CR16  0  -0.380  24.2162  125.5282  16.9987
 FA8  C9A   C  CR6   0   0.367  23.1445  125.2224  16.1684
 FA8  C10   C  C     0   0.580  21.5388  125.9437  14.5453
 FA8  C1'   C  CH2   0  -0.352  23.7272  126.9241  14.4197
 FA8  C2'   C  CH1   0   0.017  24.3649  126.3018  13.1831
 FA8  O2'   O  OH1   0  -0.664  24.9857  125.1075  13.5905
 FA8  C3'   C  CH1   0  -0.006  25.3792  127.2839  12.5561
 FA8  O3'   O  OH1   0  -0.662  24.8899  128.6070  12.5338
 FA8  C4'   C  CH1   0  -0.001  25.6710  126.9506  11.0861
 FA8  O4'   O  OH1   0  -0.693  25.9451  125.5610  10.9029
 FA8  C5'   C  CH2   0  -0.202  26.8507  127.7591  10.5921
 FA8  O5'   O  O2    0  -0.585  26.9560  127.5538   9.1778
 FA8  P     P  P     0   1.482  28.3191  127.7960   8.4065
 FA8  O1P   O  O     0  -0.662  28.9399  129.1246   8.4885
 FA8  O3P   O  O2    0  -0.706  29.3241  126.6865   9.0342
 FA8  O2P   O  OH1   0  -0.723  27.8750  127.2479   6.9875
 FA8  H1A   H  HOH1  0   0.506  27.2202  124.9575   9.8925
 FA8  H5B1  H  HCH2  0   0.276  30.4495  125.6127   6.0009
 FA8  H5B2  H  HCH2  0   0.250  31.3458  125.7590   7.5091
 FA8  H4B   H  HCH1  0   0.274  30.9881  123.1707   5.9166
 FA8  H3B   H  HCH1  0   0.281  31.7699  123.2333   8.5633
 FA8  H1B   H  HCH1  0   0.265  34.4647  123.3997   5.7596
 FA8  HA    H  HOH1  0   0.461  32.7582  121.6244   6.4761
 FA8  H2B   H  HCH1  0   0.270  33.4629  124.8950   8.2185
 FA8  HB    H  HOH1  0   0.446  34.6815  122.3828   8.1044
 FA8  H8A   H  HCR5  0   0.303  33.4909  126.9539   6.8481
 FA8  H6A1  H  HNH2  0   0.403  38.8249  128.5490   4.1805
 FA8  H6A2  H  HNH2  0   0.411  37.4395  129.1318   5.0301
 FA8  H2A   H  HCR6  0   0.250  38.3204  124.1170   3.7510
 FA8  H3    H  HNH1  0   0.422  18.2838  125.4095  12.8494
 FA8  H4X   H  HCH1  0   0.328  20.1690  125.5386  16.0983
 FA8  H5    H  HNH1  0   0.393  20.7082  123.0722  15.9387
 FA8  H6    H  HCR6  0   0.257  22.1542  122.3664  17.6835
 FA8  H7M1  H  HCH3  0   0.245  25.2065  122.2427  19.3378
 FA8  H7M2  H  HCH3  0   0.244  24.1541  123.1555  20.4003
 FA8  H7M3  H  HCH3  0   0.252  23.5128  121.7834  19.4990
 FA8  HM81  H  HCH3  0   0.250  26.2077  125.9978  18.6016
 FA8  HM82  H  HCH3  0   0.242  25.4136  125.2370  19.9758
 FA8  HM83  H  HCH3  0   0.242  26.4924  124.2985  18.9624
 FA8  H9    H  HCR6  0   0.267  24.7993  126.4248  16.8400
 FA8  H1'1  H  HCH2  0   0.286  23.1983  127.8328  14.1499
 FA8  H1'2  H  HCH2  0   0.284  24.4944  127.1943  15.1403
 FA8  H2'   H  HCH1  0   0.224  23.5655  126.1072  12.4526
 FA8  HC    H  HOH1  0   0.449  25.4037  124.7087  12.8196
 FA8  H3'   H  HCH1  0   0.238  26.3059  127.2138  13.1436
 FA8  HD    H  HOH1  0   0.465  25.2006  129.0741  13.3146
 FA8  H4'   H  HCH1  0   0.267  24.7823  127.2229  10.5050
 FA8  HE    H  HOH1  0   0.490  25.1753  125.1433  10.4972
 FA8  H5'1  H  HCH2  0   0.277  26.6929  128.8172  10.7963
 FA8  H5'2  H  HCH2  0   0.254  27.7616  127.4403  11.1099
 FA8  HOP2  H  HOH1  0   0.510  28.4159  127.5595   6.2475
 FA8  N10   N  NT    0  -0.571  22.7736  126.0190  15.0564

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
 FA8  PA   O1A   single    1.571  0.020  1.571
 FA8  PA   O2A   double    1.472  0.020  1.472
 FA8  PA   O5B   single    1.591  0.020  1.591
 FA8  PA   O3P   single    1.629  0.020  1.629
 FA8  O3P  P     single    1.623  0.020  1.623
 FA8  O5B  C5B   single    1.431  0.020  1.431
 FA8  C5B  C4B   single    1.523  0.020  1.523
 FA8  C4B  O4B   single    1.430  0.020  1.430
 FA8  C4B  C3B   single    1.528  0.020  1.528
 FA8  O4B  C1B   single    1.405  0.020  1.405
 FA8  C3B  O3B   single    1.408  0.020  1.408
 FA8  C3B  C2B   single    1.532  0.020  1.532
 FA8  C2B  O2B   single    1.389  0.020  1.389
 FA8  C2B  C1B   single    1.536  0.020  1.536
 FA8  C1B  N9A   single    1.438  0.020  1.438
 FA8  N9A  C8A   aromatic  1.371  0.020  1.371
 FA8  N9A  C4A   aromatic  1.367  0.020  1.367
 FA8  C8A  N7A   aromatic  1.298  0.020  1.298
 FA8  N7A  C5A   aromatic  1.372  0.020  1.372
 FA8  C5A  C6A   aromatic  1.407  0.020  1.407
 FA8  C5A  C4A   aromatic  1.385  0.020  1.385
 FA8  C6A  N6A   single    1.333  0.020  1.333
 FA8  C6A  N1A   aromatic  1.338  0.020  1.338
 FA8  N1A  C2A   aromatic  1.330  0.020  1.330
 FA8  C2A  N3A   aromatic  1.322  0.020  1.322
 FA8  N3A  C4A   aromatic  1.330  0.020  1.330
 FA8  N1   C2    single    1.362  0.020  1.362
 FA8  N1   C10   double    1.296  0.020  1.296
 FA8  C2   O2    double    1.211  0.020  1.211
 FA8  C2   N3    single    1.400  0.020  1.400
 FA8  N3   C4    single    1.355  0.020  1.355
 FA8  C4   O4    double    1.209  0.020  1.209
 FA8  C4   C4X   single    1.512  0.020  1.512
 FA8  C4X  N5    single    1.437  0.020  1.437
 FA8  C4X  C10   single    1.504  0.020  1.504
 FA8  N5   C5X   single    1.388  0.020  1.388
 FA8  C5X  C6    aromatic  1.389  0.020  1.389
 FA8  C5X  C9A   aromatic  1.395  0.020  1.395
 FA8  C6   C7    aromatic  1.388  0.020  1.388
 FA8  C7   C7M   single    1.499  0.020  1.499
 FA8  C7   C8    aromatic  1.401  0.020  1.401
 FA8  C8   C8M   single    1.501  0.020  1.501
 FA8  C8   C9    aromatic  1.389  0.020  1.389
 FA8  C9   C9A   aromatic  1.390  0.020  1.390
 FA8  C9A  N10   single    1.417  0.020  1.417
 FA8  N10  C10   single    1.338  0.020  1.338
 FA8  N10  C1'   single    1.461  0.020  1.461
 FA8  C1'  C2'   single    1.524  0.020  1.524
 FA8  C2'  O2'   single    1.406  0.020  1.406
 FA8  C2'  C3'   single    1.545  0.020  1.545
 FA8  C3'  O3'   single    1.411  0.020  1.411
 FA8  C3'  C4'   single    1.535  0.020  1.535
 FA8  C4'  O4'   single    1.428  0.020  1.428
 FA8  C4'  C5'   single    1.513  0.020  1.513
 FA8  C5'  O5'   single    1.433  0.020  1.433
 FA8  O5'  P     single    1.585  0.020  1.585
 FA8  P    O1P   double    1.469  0.020  1.469
 FA8  P    O2P   single    1.585  0.020  1.585
 FA8  C1B  H1B   single    0.970  0.020  1.090
 FA8  O1A  H1A   single    0.850  0.020  0.980
 FA8  C5B  H5B1  single    0.970  0.020  1.090
 FA8  C5B  H5B2  single    0.970  0.020  1.090
 FA8  C4B  H4B   single    0.970  0.020  1.090
 FA8  C3B  H3B   single    0.970  0.020  1.090
 FA8  O3B  HA    single    0.850  0.020  0.980
 FA8  C2B  H2B   single    0.970  0.020  1.090
 FA8  O2B  HB    single    0.850  0.020  0.980
 FA8  C8A  H8A   single    0.930  0.020  1.080
 FA8  N6A  H6A1  single    0.860  0.020  1.020
 FA8  N6A  H6A2  single    0.860  0.020  1.020
 FA8  C2A  H2A   single    0.930  0.020  1.080
 FA8  N3   H3    single    0.860  0.020  1.020
 FA8  C4X  H4X   single    0.970  0.020  1.090
 FA8  N5   H5    single    0.890  0.020  1.040
 FA8  C6   H6    single    0.930  0.020  1.080
 FA8  C7M  H7M1  single    0.970  0.020  1.090
 FA8  C7M  H7M2  single    0.970  0.020  1.090
 FA8  C7M  H7M3  single    0.970  0.020  1.090
 FA8  C8M  HM81  single    0.970  0.020  1.090
 FA8  C8M  HM82  single    0.970  0.020  1.090
 FA8  C8M  HM83  single    0.970  0.020  1.090
 FA8  C9   H9    single    0.930  0.020  1.080
 FA8  C1'  H1'1  single    0.970  0.020  1.090
 FA8  C1'  H1'2  single    0.970  0.020  1.090
 FA8  C2'  H2'   single    0.970  0.020  1.090
 FA8  O2'  HC    single    0.850  0.020  0.980
 FA8  C3'  H3'   single    0.970  0.020  1.090
 FA8  O3'  HD    single    0.850  0.020  0.980
 FA8  C4'  H4'   single    0.970  0.020  1.090
 FA8  O4'  HE    single    0.850  0.020  0.980
 FA8  C5'  H5'1  single    0.970  0.020  1.090
 FA8  C5'  H5'2  single    0.970  0.020  1.090
 FA8  O2P  HOP2  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 FA8  O3P   PA   O5B   104.66  3.000
 FA8  O3P   PA   O2A   108.50  3.000
 FA8  O5B   PA   O2A   116.59  3.000
 FA8  O3P   PA   O1A   107.36  3.000
 FA8  O5B   PA   O1A    98.71  3.000
 FA8  O2A   PA   O1A   119.67  3.000
 FA8  H1A   O1A  PA    119.19  3.000
 FA8  C5B   O5B  PA    120.64  3.000
 FA8  H5B2  C5B  H5B1  107.41  3.000
 FA8  H5B2  C5B  C4B   110.77  3.000
 FA8  H5B1  C5B  C4B   109.35  3.000
 FA8  H5B2  C5B  O5B   111.77  3.000
 FA8  H5B1  C5B  O5B   107.26  3.000
 FA8  C4B   C5B  O5B   110.16  3.000
 FA8  H4B   C4B  C3B   110.79  3.000
 FA8  H4B   C4B  O4B   108.94  3.000
 FA8  C3B   C4B  O4B   106.21  3.000
 FA8  H4B   C4B  C5B   108.91  3.000
 FA8  C3B   C4B  C5B   114.71  3.000
 FA8  O4B   C4B  C5B   107.06  3.000
 FA8  C1B   O4B  C4B   110.92  3.000
 FA8  H3B   C3B  C2B   111.55  3.000
 FA8  H3B   C3B  O3B   106.27  3.000
 FA8  C2B   C3B  O3B   111.51  3.000
 FA8  H3B   C3B  C4B   112.30  3.000
 FA8  C2B   C3B  C4B   101.42  3.000
 FA8  O3B   C3B  C4B   113.93  3.000
 FA8  HA    O3B  C3B   111.10  3.000
 FA8  H2B   C2B  C1B   109.29  3.000
 FA8  H2B   C2B  O2B   107.01  3.000
 FA8  C1B   C2B  O2B   114.22  3.000
 FA8  H2B   C2B  C3B   108.84  3.000
 FA8  C1B   C2B  C3B   101.40  3.000
 FA8  O2B   C2B  C3B   115.87  3.000
 FA8  HB    O2B  C2B   108.16  3.000
 FA8  H1B   C1B  N9A   105.80  3.000
 FA8  H1B   C1B  C2B   110.34  3.000
 FA8  N9A   C1B  C2B   114.25  3.000
 FA8  H1B   C1B  O4B   110.95  3.000
 FA8  N9A   C1B  O4B   109.71  3.000
 FA8  C2B   C1B  O4B   105.87  3.000
 FA8  C4A   N9A  C8A   106.12  3.000
 FA8  C4A   N9A  C1B   126.26  3.000
 FA8  C8A   N9A  C1B   127.62  3.000
 FA8  H8A   C8A  N7A   124.63  3.000
 FA8  H8A   C8A  N9A   121.95  3.000
 FA8  N7A   C8A  N9A   113.42  3.000
 FA8  C5A   N7A  C8A   104.45  3.000
 FA8  C4A   C5A  C6A   116.32  3.000
 FA8  C4A   C5A  N7A   110.82  3.000
 FA8  C6A   C5A  N7A   132.86  3.000
 FA8  N1A   C6A  N6A   119.36  3.000
 FA8  N1A   C6A  C5A   117.88  3.000
 FA8  N6A   C6A  C5A   122.76  3.000
 FA8  H6A2  N6A  H6A1  118.36  3.000
 FA8  H6A2  N6A  C6A   121.19  3.000
 FA8  H6A1  N6A  C6A   120.35  3.000
 FA8  C2A   N1A  C6A   119.15  3.000
 FA8  H2A   C2A  N3A   116.11  3.000
 FA8  H2A   C2A  N1A   115.41  3.000
 FA8  N3A   C2A  N1A   128.48  3.000
 FA8  C4A   N3A  C2A   111.65  3.000
 FA8  N3A   C4A  C5A   126.52  3.000
 FA8  N3A   C4A  N9A   128.29  3.000
 FA8  C5A   C4A  N9A   105.19  3.000
 FA8  C10   N1   C2    120.53  3.000
 FA8  N3    C2   O2    118.76  3.000
 FA8  N3    C2   N1    118.67  3.000
 FA8  O2    C2   N1    122.54  3.000
 FA8  H3    N3   C4    117.74  3.000
 FA8  H3    N3   C2    116.46  3.000
 FA8  C4    N3   C2    125.64  3.000
 FA8  C4X   C4   O4    121.62  3.000
 FA8  C4X   C4   N3    114.56  3.000
 FA8  O4    C4   N3    123.73  3.000
 FA8  H4X   C4X  C10   106.81  3.000
 FA8  H4X   C4X  N5    113.07  3.000
 FA8  C10   C4X  N5    108.87  3.000
 FA8  H4X   C4X  C4    105.81  3.000
 FA8  C10   C4X  C4    112.16  3.000
 FA8  N5    C4X  C4    110.11  3.000
 FA8  H5    N5   C5X   114.04  3.000
 FA8  H5    N5   C4X   112.93  3.000
 FA8  C5X   N5   C4X   112.69  3.000
 FA8  C9A   C5X  C6    119.53  3.000
 FA8  C9A   C5X  N5    117.70  3.000
 FA8  C6    C5X  N5    122.77  3.000
 FA8  H6    C6   C7    119.75  3.000
 FA8  H6    C6   C5X   118.63  3.000
 FA8  C7    C6   C5X   121.62  3.000
 FA8  C8    C7   C7M   120.75  3.000
 FA8  C8    C7   C6    118.96  3.000
 FA8  C7M   C7   C6    120.28  3.000
 FA8  H7M3  C7M  H7M2  107.84  3.000
 FA8  H7M3  C7M  H7M1  107.81  3.000
 FA8  H7M2  C7M  H7M1  106.69  3.000
 FA8  H7M3  C7M  C7    111.36  3.000
 FA8  H7M2  C7M  C7    111.49  3.000
 FA8  H7M1  C7M  C7    111.43  3.000
 FA8  C9    C8   C8M   120.05  3.000
 FA8  C9    C8   C7    119.25  3.000
 FA8  C8M   C8   C7    120.70  3.000
 FA8  HM83  C8M  HM82  106.72  3.000
 FA8  HM83  C8M  HM81  107.64  3.000
 FA8  HM82  C8M  HM81  107.59  3.000
 FA8  HM83  C8M  C8    111.80  3.000
 FA8  HM82  C8M  C8    111.55  3.000
 FA8  HM81  C8M  C8    111.30  3.000
 FA8  H9    C9   C9A   120.70  3.000
 FA8  H9    C9   C8    117.60  3.000
 FA8  C9A   C9   C8    121.70  3.000
 FA8  N10   C9A  C9    123.15  3.000
 FA8  N10   C9A  C5X   117.94  3.000
 FA8  C9    C9A  C5X   118.90  3.000
 FA8  N10   C10  C4X   116.24  3.000
 FA8  N10   C10  N1    120.15  3.000
 FA8  C4X   C10  N1    123.55  3.000
 FA8  H1'2  C1'  H1'1  107.49  3.000
 FA8  H1'2  C1'  C2'   110.13  3.000
 FA8  H1'1  C1'  C2'   110.13  3.000
 FA8  H1'2  C1'  N10   109.02  3.000
 FA8  H1'1  C1'  N10   107.99  3.000
 FA8  C2'   C1'  N10   111.95  3.000
 FA8  H2'   C2'  C3'   108.66  3.000
 FA8  H2'   C2'  O2'   111.28  3.000
 FA8  C3'   C2'  O2'   111.57  3.000
 FA8  H2'   C2'  C1'   107.87  3.000
 FA8  C3'   C2'  C1'   110.15  3.000
 FA8  O2'   C2'  C1'   107.24  3.000
 FA8  HC    O2'  C2'   108.13  3.000
 FA8  H3'   C3'  C4'   109.73  3.000
 FA8  H3'   C3'  O3'   111.14  3.000
 FA8  C4'   C3'  O3'   104.74  3.000
 FA8  H3'   C3'  C2'   107.21  3.000
 FA8  C4'   C3'  C2'   112.05  3.000
 FA8  O3'   C3'  C2'   112.02  3.000
 FA8  HD    O3'  C3'   109.31  3.000
 FA8  H4'   C4'  C5'   109.05  3.000
 FA8  H4'   C4'  O4'   109.23  3.000
 FA8  C5'   C4'  O4'   109.17  3.000
 FA8  H4'   C4'  C3'   107.43  3.000
 FA8  C5'   C4'  C3'   110.17  3.000
 FA8  O4'   C4'  C3'   111.74  3.000
 FA8  HE    O4'  C4'   108.78  3.000
 FA8  H5'2  C5'  H5'1  108.34  3.000
 FA8  H5'2  C5'  O5'   111.33  3.000
 FA8  H5'1  C5'  O5'   109.57  3.000
 FA8  H5'2  C5'  C4'   109.79  3.000
 FA8  H5'1  C5'  C4'   110.18  3.000
 FA8  O5'   C5'  C4'   107.64  3.000
 FA8  P     O5'  C5'   121.44  3.000
 FA8  O2P   P    O3P   106.46  3.000
 FA8  O2P   P    O1P   118.77  3.000
 FA8  O3P   P    O1P   109.57  3.000
 FA8  O2P   P    O5'    98.16  3.000
 FA8  O1P   P    O5'   118.34  3.000
 FA8  O3P   P    O5'   103.88  3.000
 FA8  P     O3P  PA    132.51  3.000
 FA8  HOP2  O2P  P     114.61  3.000
 FA8  C1'   N10  C10   118.08  3.000
 FA8  C1'   N10  C9A   121.29  3.000
 FA8  C10   N10  C9A   120.62  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
 FA8  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 FA8  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 FA8  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 FA8  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 FA8  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 FA8  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 FA8  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 FA8  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 FA8  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 FA8  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 FA8  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 FA8  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 FA8  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 FA8  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 FA8  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 FA8  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 FA8  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 FA8  CONST_18  C8    C7   C6   C5X     0.00   0.0  0
 FA8  CONST_19  C8    C9   C9A  C5X     0.00   0.0  0
 FA8  CONST_20  C9    C9A  C5X  C6      0.00   0.0  0
 FA8  CONST_21  C9    C8   C7   C6      0.00   0.0  0
 FA8  CONST_22  C9A   C5X  C6   C7      0.00   0.0  0
 FA8  CONST_23  C9A   C9   C8   C7      0.00   0.0  0
 FA8  CONST_24  N7A   C8A  N9A  C1B   180.00   0.0  0
 FA8  CONST_25  C5A   C4A  N9A  C1B   180.00   0.0  0
 FA8  CONST_26  N3A   C4A  N9A  C1B     0.00   0.0  0
 FA8  CONST_27  C4    N3   C2   N1      0.00   0.0  0
 FA8  CONST_28  C9A   N10  C10  N1    180.00   0.0  0
 FA8  CONST_29  C4X   C10  N1   C2      0.00   0.0  0
 FA8  CONST_30  N10   C10  N1   C2    180.00   0.0  0
 FA8  CONST_31  C10   N1   C2   N3      0.00   0.0  0
 FA8  CONST_32  C9A   N10  C10  C4X     0.00   0.0  0
 FA8  CONST_33  N6A   C6A  C5A  N7A     0.00   0.0  0
 FA8  CONST_34  C4A   C5A  C6A  N6A   180.00   0.0  0
 FA8  CONST_35  C2A   N1A  C6A  N6A   180.00   0.0  0
 FA8  CONST_36  C7M   C7   C6   C5X   180.00   0.0  0
 FA8  CONST_37  C8M   C8   C7   C6    180.00   0.0  0
 FA8  CONST_38  C9    C8   C7   C7M   180.00   0.0  0
 FA8  CONST_39  C9A   C9   C8   C8M   180.00   0.0  0
 FA8  CONST_40  C1'   N10  C10  N1      0.00   0.0  0
 FA8  CONST_41  C10   N1   C2   O2    180.00   0.0  0
 FA8  CONST_42  C4    N3   C2   O2    180.00   0.0  0
 FA8  CONST_43  C1'   N10  C10  C4X   180.00   0.0  0
 FA8  CONST_44  H8A   C8A  N9A  C1B     0.00   0.0  0
 FA8  CONST_45  H8A   C8A  N7A  C5A   180.00   0.0  0
 FA8  CONST_46  H2A   C2A  N1A  C6A   180.00   0.0  0
 FA8  CONST_47  H8A   C8A  N9A  C4A   180.00   0.0  0
 FA8  CONST_48  H2A   C2A  N3A  C4A   180.00   0.0  0
 FA8  CONST_49  H6    C6   C5X  N5      0.00   0.0  0
 FA8  CONST_50  H9    C9   C9A  C5X   180.00   0.0  0
 FA8  CONST_51  H9    C9   C8   C7    180.00   0.0  0
 FA8  CONST_52  H6    C6   C7   C8    180.00   0.0  0
 FA8  CONST_53  H6    C6   C5X  C9A   180.00   0.0  0
 FA8  CONST_54  H9    C9   C9A  N10     0.00   0.0  0
 FA8  CONST_55  H3    N3   C2   N1    180.00   0.0  0
 FA8  CONST_56  H6A1  N6A  C6A  C5A   180.00   0.0  0
 FA8  CONST_57  H6A2  N6A  C6A  C5A     0.00   0.0  0
 FA8  CONST_58  H6A1  N6A  C6A  N1A     0.00   0.0  0
 FA8  CONST_59  H6A2  N6A  C6A  N1A   180.00   0.0  0
 FA8  CONST_60  H3    N3   C2   O2      0.00   0.0  0
 FA8  Var_01    C6    C5X  N5   C4X   141.54  30.0  1
 FA8  Var_02    C9A   C5X  N5   C4X   -38.82  30.0  1
 FA8  Var_03    C10   N10  C9A  C5X    20.96  30.0  1
 FA8  Var_04    C10   N10  C9A  C9   -159.16  30.0  1
 FA8  Var_05    O4    C4   N3   C2   -171.08  30.0  1
 FA8  Var_06    C1'   N10  C9A  C5X  -157.89  30.0  1
 FA8  Var_07    C1'   N10  C9A  C9     22.00  30.0  1
 FA8  Var_08    H5    N5   C5X  C6     11.07  30.0  1
 FA8  Var_09    H5    N5   C5X  C9A  -169.29  30.0  1
 FA8  Var_10    C2'   C1'  N10  C9A    97.50  30.0  3
 FA8  Var_11    C2'   C1'  N10  C10   -81.37  30.0  3
 FA8  Var_12    H3    N3   C4   O4      4.17  30.0  1
 FA8  Var_13    H7M1  C7M  C7   C6    120.87  30.0  2
 FA8  Var_14    H7M2  C7M  C7   C6   -120.05  30.0  2
 FA8  Var_15    H7M3  C7M  C7   C6      0.45  30.0  2
 FA8  Var_16    HM81  C8M  C8   C7    178.64  30.0  2
 FA8  Var_17    HM82  C8M  C8   C7    -61.18  30.0  2
 FA8  Var_18    HM83  C8M  C8   C7     58.23  30.0  2
 FA8  Var_19    H7M1  C7M  C7   C8    -60.31  30.0  2
 FA8  Var_20    H7M2  C7M  C7   C8     58.77  30.0  2
 FA8  Var_21    H7M3  C7M  C7   C8    179.27  30.0  2
 FA8  Var_22    HM81  C8M  C8   C9     -1.94  30.0  2
 FA8  Var_23    HM82  C8M  C8   C9    118.23  30.0  2
 FA8  Var_24    HM83  C8M  C8   C9   -122.35  30.0  2
 FA8  Var_25    H1'1  C1'  N10  C9A  -141.11  30.0  3
 FA8  Var_26    H1'2  C1'  N10  C9A   -24.61  30.0  3
 FA8  Var_27    H1'1  C1'  N10  C10    40.02  30.0  3
 FA8  Var_28    H1'2  C1'  N10  C10   156.52  30.0  3
 FA8  Var_29    C4B   C5B  O5B  PA    119.63  30.0  3
 FA8  Var_30    O5'   P    O3P  PA     61.37  30.0  3
 FA8  Var_31    O1P   P    O3P  PA   -171.28  30.0  3
 FA8  Var_32    O2P   P    O3P  PA    -41.66  30.0  3
 FA8  Var_33    C5B   O5B  PA   O1A   166.53  30.0  3
 FA8  Var_34    P     O3P  PA   O1A   -33.40  30.0  3
 FA8  Var_35    C5B   O5B  PA   O2A   -63.93  30.0  3
 FA8  Var_36    P     O3P  PA   O2A  -164.05  30.0  3
 FA8  Var_37    P     O3P  PA   O5B    70.83  30.0  3
 FA8  Var_38    O3P   PA   O5B  C5B    55.92  30.0  1
 FA8  Var_39    P     O5'  C5'  C4'  -157.86  30.0  3
 FA8  Var_40    O3P   P    O5'  C5'    63.98  30.0  3
 FA8  Var_41    O1P   P    O5'  C5'   -57.70  30.0  3
 FA8  Var_42    O2P   P    O5'  C5'   173.27  30.0  3
 FA8  Var_43    H5B1  C5B  O5B  PA   -121.44  30.0  3
 FA8  Var_44    H5B2  C5B  O5B  PA     -3.97  30.0  3
 FA8  Var_45    H5'1  C5'  O5'  P      82.33  30.0  2
 FA8  Var_46    H5'2  C5'  O5'  P     -37.49  30.0  2

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
 FA8  chir_02  C4B  C5B  O4B  C3B  negativ
 FA8  chir_03  C3B  O3B  C4B  C2B  positiv
 FA8  chir_04  C2B  O2B  C3B  C1B  positiv
 FA8  chir_05  C1B  O4B  N9A  C2B  negativ
 FA8  chir_06  C4X  C4   N5   C10  negativ
 FA8  chir_07  C2'  O2'  C1'  C3'  negativ
 FA8  chir_08  C3'  O3'  C2'  C4'  negativ
 FA8  chir_09  C4'  O4'  C3'  C5'  negativ
 FA8  chir_10  PA   O2A  O5B  O3P  both
 FA8  chir_11  P    O5'  O1P  O2P  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
 FA8  plan-1  C1B   0.020
 FA8  plan-1  N9A   0.020
 FA8  plan-1  C8A   0.020
 FA8  plan-1  N7A   0.020
 FA8  plan-1  C5A   0.020
 FA8  plan-1  C6A   0.020
 FA8  plan-1  N6A   0.020
 FA8  plan-1  N1A   0.020
 FA8  plan-1  C2A   0.020
 FA8  plan-1  N3A   0.020
 FA8  plan-1  C4A   0.020
 FA8  plan-1  H8A   0.020
 FA8  plan-1  H2A   0.020
 FA8  plan-2  N5    0.020
 FA8  plan-2  C5X   0.020
 FA8  plan-2  C6    0.020
 FA8  plan-2  C7    0.020
 FA8  plan-2  C7M   0.020
 FA8  plan-2  C8    0.020
 FA8  plan-2  C8M   0.020
 FA8  plan-2  C9    0.020
 FA8  plan-2  C9A   0.020
 FA8  plan-2  H6    0.020
 FA8  plan-2  H9    0.020
 FA8  plan-2  N10   0.020
 FA8  plan-3  C6A   0.020
 FA8  plan-3  N6A   0.020
 FA8  plan-3  H6A1  0.020
 FA8  plan-3  H6A2  0.020
 FA8  plan-4  N3    0.020
 FA8  plan-4  C4    0.020
 FA8  plan-4  O4    0.020
 FA8  plan-4  C4X   0.020
 FA8  plan-5  N1    0.020
 FA8  plan-5  C2    0.020
 FA8  plan-5  O2    0.020
 FA8  plan-5  N3    0.020
 FA8  plan-5  C4    0.020
 FA8  plan-5  C4X   0.020
 FA8  plan-5  C9A   0.020
 FA8  plan-5  C10   0.020
 FA8  plan-5  C1'   0.020
 FA8  plan-5  H3    0.020
 FA8  plan-5  N10   0.020

