# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Sep 30 09:32:07 2022
#   Inital geometry file: a 211 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)-2,3,4-trihydroxy-5-[(4aR)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2N[C@]3(O)C(=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
 FED  FED  "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aR)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name)"  ligand  89  54  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FED
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
 FED  O2A   O  OH1   0  -0.755   7.0299  31.9210   9.4966
 FED  PA    P  P     0   1.462   8.1217  31.7319   8.3850
 FED  O1A   O  O     0  -0.672   8.9283  30.4997   8.3470
 FED  O5B   O  O2    0  -0.577   7.2543  32.0529   7.0908
 FED  C5B   C  CH2   0  -0.209   7.8848  32.0445   5.8045
 FED  C4B   C  CH1   0  -0.020   7.2022  31.0237   4.9053
 FED  C3B   C  CH1   0  -0.040   7.4142  29.5684   5.3096
 FED  O3B   O  OH1   0  -0.663   6.3313  28.8259   4.8098
 FED  C2B   C  CH1   0  -0.034   8.7068  29.2415   4.5701
 FED  O2B   O  OH1   0  -0.652   8.8709  27.8681   4.4072
 FED  C1B   C  CH1   0   0.198   8.4903  30.0040   3.2573
 FED  N9A   N  NR5   0  -0.544   9.7079  30.3726   2.5828
 FED  C4A   C  CR56  0   0.489  10.0974  29.9669   1.3367
 FED  N3A   N  N     0  -0.455   9.4531  29.1675   0.4905
 FED  C2A   C  CR16  0   0.045  10.1370  28.9859  -0.6259
 FED  N1A   N  N     0  -0.471  11.3227  29.4867  -0.9617
 FED  C6A   C  CR6   0   0.459  11.9575  30.2904  -0.1007
 FED  N6A   N  NH2   0  -0.816  13.1492  30.7900  -0.4308
 FED  C5A   C  CR56  0  -0.010  11.3298  30.5646   1.1287
 FED  N7A   N  N     0  -0.445  11.6916  31.3252   2.2110
 FED  C8A   C  CR15  0   0.107  10.7093  31.1844   3.0485
 FED  O4B   O  O2    0  -0.490   7.7707  31.1597   3.6013
 FED  O3P   O  O2    0  -0.707   9.1362  33.0042   8.5267
 FED  P     P  P     0   1.476   8.8078  34.4975   9.0722
 FED  O1P   O  O     0  -0.668   7.6613  35.1460   8.4237
 FED  O2P   O  OH1   0  -0.725  10.2308  35.1913   8.9590
 FED  O5'   O  O2    0  -0.584   8.6270  34.3184  10.6359
 FED  C5'   C  CH2   0  -0.195   9.6320  33.7474  11.4873
 FED  C4'   C  CH1   0   0.016   8.9887  32.7539  12.4343
 FED  O4'   O  OH1   0  -0.721   8.3742  31.7319  11.6642
 FED  C3'   C  CH1   0  -0.025  10.0764  32.1383  13.3377
 FED  O3'   O  OH1   0  -0.661  10.7840  33.1501  14.0143
 FED  C2'   C  CH1   0   0.046   9.4994  31.2218  14.4267
 FED  O2'   O  OH1   0  -0.682   8.5421  30.3424  13.8583
 FED  C1'   C  CH2   0  -0.356  10.6318  30.4354  15.0790
 FED  N10   N  NT    0  -0.576  10.1770  29.6358  16.2129
 FED  C10   C  C     0   0.614  10.1238  30.2334  17.4113
 FED  N1    N  N     0  -0.540  10.4165  31.4890  17.5264
 FED  C2    C  C     0   0.588  10.3264  32.1211  18.7284
 FED  O2    O  O     0  -0.440  10.7019  33.2598  18.8965
 FED  C9A   C  CR6   0   0.360   9.7196  28.3097  16.0367
 FED  C9    C  CR16  0  -0.376   9.9730  27.5599  14.8921
 FED  C8    C  CR6   0   0.065   9.4609  26.2804  14.7310
 FED  C8M   C  CH3   0  -0.734   9.7567  25.5034  13.4815
 FED  C7    C  CR6   0   0.065   8.6645  25.7262  15.7440
 FED  C7M   C  CH3   0  -0.737   8.0891  24.3491  15.5985
 FED  C6    C  CR16  0  -0.400   8.4295  26.4656  16.8928
 FED  C5X   C  CR6   0   0.322   8.9475  27.7451  17.0521
 FED  N5    N  NH1   0  -0.690   8.7125  28.5026  18.1870
 FED  C4X   C  CT    0   0.063   9.7786  29.3433  18.5838
 FED  O4X   O  OH1   0  -0.628  10.9890  28.7018  18.9011
 FED  C4    C  C     0   0.603   9.3374  30.1520  19.8020
 FED  N3    N  NH1   0  -0.711   9.7272  31.4457  19.7986
 FED  O4    O  O     0  -0.421   8.7563  29.6240  20.7230
 FED  HOA2  H  HOH1  0   0.511   7.4229  31.8629  10.4238
 FED  H51A  H  HCH2  0   0.276   7.7744  33.0422   5.3784
 FED  H52A  H  HCH2  0   0.246   8.9556  31.8365   5.8812
 FED  H4B   H  HCH1  0   0.270   6.1332  31.2515   4.8530
 FED  H3B   H  HCH1  0   0.262   7.5262  29.4445   6.3916
 FED  HO3A  H  HOH1  0   0.454   6.5207  27.8890   4.9309
 FED  H2B   H  HCH1  0   0.248   9.5475  29.6852   5.1211
 FED  HO2A  H  HOH1  0   0.466   9.7728  27.6862   4.1242
 FED  H1B   H  HCH1  0   0.261   7.9304  29.3811   2.5523
 FED  H2A   H  HCR6  0   0.250   9.6752  28.3449  -1.3695
 FED  H61A  H  HNH2  0   0.403  13.5483  30.5965  -1.3333
 FED  H62A  H  HNH2  0   0.410  13.6322  31.4280   0.1770
 FED  H8A   H  HCR5  0   0.303  10.6571  31.6542   4.0194
 FED  HOP2  H  HOH1  0   0.508  10.4654  35.5211   8.0794
 FED  H5'1  H  HCH2  0   0.250  10.4117  33.2460  10.9060
 FED  H5'2  H  HCH2  0   0.270  10.0903  34.5588  12.0494
 FED  H4'   H  HCH1  0   0.243   8.2440  33.2688  13.0571
 FED  HO4'  H  HOH1  0   0.485   8.1544  31.0114  12.2882
 FED  H3'   H  HCH1  0   0.248  10.7419  31.5514  12.6881
 FED  HO3'  H  HOH1  0   0.467  11.6292  33.2962  13.5804
 FED  H2'   H  HCH1  0   0.257   9.0208  31.8640  15.1745
 FED  HO2'  H  HOH1  0   0.480   7.8307  30.1830  14.4869
 FED  H1'1  H  HCH2  0   0.291  11.1020  29.7827  14.3472
 FED  H1'2  H  HCH2  0   0.295  11.3988  31.1166  15.4370
 FED  H9    H  HCR6  0   0.267  10.5779  27.9621  14.0922
 FED  HM81  H  HCH3  0   0.243  10.2742  24.5680  13.7041
 FED  HM82  H  HCH3  0   0.243   8.8418  25.2369  12.9482
 FED  HM83  H  HCH3  0   0.251  10.3834  26.0737  12.7975
 FED  HM71  H  HCH3  0   0.245   8.8728  23.5991  15.4725
 FED  HM72  H  HCH3  0   0.252   7.4982  24.0705  16.4695
 FED  HM73  H  HCH3  0   0.245   7.4441  24.2778  14.7202
 FED  H6    H  HCR6  0   0.260   7.8323  26.0437  17.6936
 FED  HN5   H  HNH1  0   0.401   8.2157  28.0427  18.9387
 FED  HO4X  H  HOH1  0   0.469  10.8433  28.0700  19.6192
 FED  HN3   H  HNH1  0   0.424   9.5658  31.9868  20.6402

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
 FED  O2A  HOA2  single    0.850  0.020  0.980
 FED  PA   O1A   double    1.473  0.020  1.473
 FED  PA   O3P   single    1.633  0.020  1.633
 FED  PA   O2A   single    1.570  0.020  1.570
 FED  O5B  PA    single    1.591  0.020  1.591
 FED  C5B  O5B   single    1.433  0.020  1.433
 FED  C5B  H51A  single    0.970  0.020  1.090
 FED  C5B  H52A  single    0.970  0.020  1.090
 FED  C4B  C3B   single    1.525  0.020  1.525
 FED  C4B  C5B   single    1.522  0.020  1.522
 FED  C4B  H4B   single    0.970  0.020  1.090
 FED  C3B  H3B   single    0.970  0.020  1.090
 FED  O3B  C3B   single    1.405  0.020  1.405
 FED  O3B  HO3A  single    0.850  0.020  0.980
 FED  C2B  C3B   single    1.525  0.020  1.525
 FED  C2B  H2B   single    0.970  0.020  1.090
 FED  O2B  C2B   single    1.393  0.020  1.393
 FED  O2B  HO2A  single    0.850  0.020  0.980
 FED  C1B  O4B   single    1.404  0.020  1.404
 FED  C1B  C2B   single    1.534  0.020  1.534
 FED  C1B  H1B   single    0.970  0.020  1.090
 FED  N9A  C8A   aromatic  1.371  0.020  1.371
 FED  N9A  C1B   single    1.440  0.020  1.440
 FED  C4A  N9A   aromatic  1.367  0.020  1.367
 FED  N3A  C4A   aromatic  1.330  0.020  1.330
 FED  C2A  N3A   aromatic  1.322  0.020  1.322
 FED  C2A  H2A   single    0.930  0.020  1.080
 FED  N1A  C2A   aromatic  1.330  0.020  1.330
 FED  N1A  C6A   aromatic  1.338  0.020  1.338
 FED  C6A  C5A   aromatic  1.407  0.020  1.407
 FED  N6A  C6A   single    1.334  0.020  1.334
 FED  N6A  H61A  single    0.860  0.020  1.020
 FED  N6A  H62A  single    0.860  0.020  1.020
 FED  C5A  C4A   aromatic  1.385  0.020  1.385
 FED  C5A  N7A   aromatic  1.371  0.020  1.371
 FED  N7A  C8A   aromatic  1.298  0.020  1.298
 FED  C8A  H8A   single    0.930  0.020  1.080
 FED  O4B  C4B   single    1.429  0.020  1.429
 FED  O3P  P     single    1.623  0.020  1.623
 FED  P    O2P   single    1.587  0.020  1.587
 FED  P    O5'   single    1.584  0.020  1.584
 FED  O1P  P     double    1.468  0.020  1.468
 FED  O2P  HOP2  single    0.850  0.020  0.980
 FED  O5'  C5'   single    1.436  0.020  1.436
 FED  C5'  C4'   single    1.516  0.020  1.516
 FED  C5'  H5'1  single    0.970  0.020  1.090
 FED  C5'  H5'2  single    0.970  0.020  1.090
 FED  C4'  C3'   single    1.542  0.020  1.542
 FED  C4'  H4'   single    0.970  0.020  1.090
 FED  O4'  C4'   single    1.420  0.020  1.420
 FED  O4'  HO4'  single    0.850  0.020  0.980
 FED  C3'  O3'   single    1.408  0.020  1.408
 FED  C3'  C2'   single    1.536  0.020  1.536
 FED  C3'  H3'   single    0.970  0.020  1.090
 FED  O3'  HO3'  single    0.850  0.020  0.980
 FED  C2'  C1'   single    1.525  0.020  1.525
 FED  C2'  H2'   single    0.970  0.020  1.090
 FED  O2'  C2'   single    1.419  0.020  1.419
 FED  O2'  HO2'  single    0.850  0.020  0.980
 FED  C1'  N10   single    1.460  0.020  1.460
 FED  C1'  H1'1  single    0.970  0.020  1.090
 FED  C1'  H1'2  single    0.970  0.020  1.090
 FED  N10  C10   single    1.340  0.020  1.340
 FED  C10  N1    double    1.294  0.020  1.294
 FED  C10  C4X   single    1.512  0.020  1.512
 FED  N1   C2    single    1.361  0.020  1.361
 FED  C2   O2    double    1.211  0.020  1.211
 FED  C2   N3    single    1.400  0.020  1.400
 FED  C9A  N10   single    1.414  0.020  1.414
 FED  C9A  C5X   aromatic  1.395  0.020  1.395
 FED  C9   C9A   aromatic  1.392  0.020  1.392
 FED  C9   H9    single    0.930  0.020  1.080
 FED  C8   C9    aromatic  1.388  0.020  1.388
 FED  C8   C7    aromatic  1.403  0.020  1.403
 FED  C8M  C8    single    1.501  0.020  1.501
 FED  C8M  HM81  single    0.970  0.020  1.090
 FED  C8M  HM82  single    0.970  0.020  1.090
 FED  C8M  HM83  single    0.970  0.020  1.090
 FED  C7   C6    aromatic  1.386  0.020  1.386
 FED  C7M  C7    single    1.500  0.020  1.500
 FED  C7M  HM71  single    0.970  0.020  1.090
 FED  C7M  HM72  single    0.970  0.020  1.090
 FED  C7M  HM73  single    0.970  0.020  1.090
 FED  C6   C5X   aromatic  1.390  0.020  1.390
 FED  C6   H6    single    0.930  0.020  1.080
 FED  C5X  N5    single    1.385  0.020  1.385
 FED  N5   C4X   single    1.414  0.020  1.414
 FED  N5   HN5   single    0.890  0.020  1.040
 FED  C4X  C4    single    1.527  0.020  1.527
 FED  C4X  O4X   single    1.406  0.020  1.406
 FED  O4X  HO4X  single    0.850  0.020  0.980
 FED  C4   N3    single    1.351  0.020  1.351
 FED  C4   O4    double    1.210  0.020  1.210
 FED  N3   HN3   single    0.860  0.020  1.020

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
 FED  HOA2  O2A  PA    111.90  3.000
 FED  O3P   PA   O5B   104.60  3.000
 FED  O5B   PA   O1A   116.51  3.000
 FED  O3P   PA   O1A   108.28  3.000
 FED  O5B   PA   O2A    99.94  3.000
 FED  O3P   PA   O2A   106.07  3.000
 FED  O1A   PA   O2A   119.99  3.000
 FED  C5B   O5B  PA    119.30  3.000
 FED  H52A  C5B  H51A  107.49  3.000
 FED  H52A  C5B  C4B   110.68  3.000
 FED  H51A  C5B  C4B   109.72  3.000
 FED  C4B   C5B  O5B   109.69  3.000
 FED  H52A  C5B  O5B   111.66  3.000
 FED  H51A  C5B  O5B   107.51  3.000
 FED  H4B   C4B  O4B   108.98  3.000
 FED  O4B   C4B  C3B   106.10  3.000
 FED  H4B   C4B  C3B   110.31  3.000
 FED  O4B   C4B  C5B   107.27  3.000
 FED  H4B   C4B  C5B   109.08  3.000
 FED  C3B   C4B  C5B   114.90  3.000
 FED  H3B   C3B  C2B   111.61  3.000
 FED  C2B   C3B  O3B   111.57  3.000
 FED  H3B   C3B  O3B   111.76  3.000
 FED  C2B   C3B  C4B   101.18  3.000
 FED  O3B   C3B  C4B   107.63  3.000
 FED  H3B   C3B  C4B   112.59  3.000
 FED  HO3A  O3B  C3B   108.52  3.000
 FED  H2B   C2B  C1B   109.66  3.000
 FED  C1B   C2B  O2B   114.01  3.000
 FED  H2B   C2B  O2B   111.52  3.000
 FED  C1B   C2B  C3B   100.89  3.000
 FED  O2B   C2B  C3B   111.59  3.000
 FED  H2B   C2B  C3B   108.59  3.000
 FED  HO2A  O2B  C2B   109.34  3.000
 FED  H1B   C1B  O4B   111.34  3.000
 FED  H1B   C1B  N9A   106.05  3.000
 FED  O4B   C1B  N9A   109.72  3.000
 FED  N9A   C1B  C2B   114.14  3.000
 FED  H1B   C1B  C2B   109.91  3.000
 FED  O4B   C1B  C2B   105.78  3.000
 FED  C8A   N9A  C4A   106.10  3.000
 FED  C4A   N9A  C1B   126.29  3.000
 FED  C8A   N9A  C1B   127.61  3.000
 FED  C5A   C4A  N3A   126.48  3.000
 FED  C5A   C4A  N9A   105.20  3.000
 FED  N3A   C4A  N9A   128.32  3.000
 FED  C2A   N3A  C4A   111.66  3.000
 FED  H2A   C2A  N1A   115.39  3.000
 FED  N1A   C2A  N3A   128.51  3.000
 FED  H2A   C2A  N3A   116.09  3.000
 FED  C6A   N1A  C2A   119.12  3.000
 FED  C5A   C6A  N6A   122.80  3.000
 FED  N6A   C6A  N1A   119.32  3.000
 FED  C5A   C6A  N1A   117.88  3.000
 FED  H62A  N6A  H61A  118.31  3.000
 FED  H62A  N6A  C6A   121.17  3.000
 FED  H61A  N6A  C6A   120.31  3.000
 FED  N7A   C5A  C6A   132.83  3.000
 FED  N7A   C5A  C4A   110.82  3.000
 FED  C6A   C5A  C4A   116.35  3.000
 FED  C8A   N7A  C5A   104.44  3.000
 FED  H8A   C8A  N7A   124.71  3.000
 FED  H8A   C8A  N9A   121.85  3.000
 FED  N7A   C8A  N9A   113.44  3.000
 FED  C1B   O4B  C4B   110.44  3.000
 FED  P     O3P  PA    128.32  3.000
 FED  O5'   P    O2P   102.84  3.000
 FED  O5'   P    O1P   113.38  3.000
 FED  O2P   P    O1P   118.40  3.000
 FED  O1P   P    O3P   114.57  3.000
 FED  O5'   P    O3P   104.52  3.000
 FED  O2P   P    O3P   101.35  3.000
 FED  HOP2  O2P  P     115.53  3.000
 FED  C5'   O5'  P     123.40  3.000
 FED  H5'2  C5'  H5'1  108.42  3.000
 FED  H5'2  C5'  C4'   110.17  3.000
 FED  H5'1  C5'  C4'   109.51  3.000
 FED  H5'2  C5'  O5'   107.73  3.000
 FED  H5'1  C5'  O5'   111.47  3.000
 FED  C4'   C5'  O5'   109.52  3.000
 FED  H4'   C4'  C3'   109.45  3.000
 FED  H4'   C4'  O4'   110.57  3.000
 FED  C3'   C4'  O4'   109.62  3.000
 FED  O4'   C4'  C5'   108.46  3.000
 FED  H4'   C4'  C5'   109.54  3.000
 FED  C3'   C4'  C5'   109.17  3.000
 FED  HO4'  O4'  C4'   106.34  3.000
 FED  H3'   C3'  C2'   109.13  3.000
 FED  H3'   C3'  O3'   111.30  3.000
 FED  C2'   C3'  O3'   106.08  3.000
 FED  H3'   C3'  C4'   107.09  3.000
 FED  C2'   C3'  C4'   112.87  3.000
 FED  O3'   C3'  C4'   110.44  3.000
 FED  HO3'  O3'  C3'   109.52  3.000
 FED  H2'   C2'  C1'   109.55  3.000
 FED  H2'   C2'  O2'   109.99  3.000
 FED  C1'   C2'  O2'   110.66  3.000
 FED  O2'   C2'  C3'   109.83  3.000
 FED  H2'   C2'  C3'   107.35  3.000
 FED  C1'   C2'  C3'   109.39  3.000
 FED  HO2'  O2'  C2'   109.86  3.000
 FED  H1'2  C1'  H1'1  107.02  3.000
 FED  H1'2  C1'  N10   107.90  3.000
 FED  H1'1  C1'  N10   109.18  3.000
 FED  H1'2  C1'  C2'   109.98  3.000
 FED  H1'1  C1'  C2'   110.04  3.000
 FED  N10   C1'  C2'   112.53  3.000
 FED  C9A   N10  C10   121.12  3.000
 FED  C9A   N10  C1'   121.18  3.000
 FED  C10   N10  C1'   117.55  3.000
 FED  C4X   C10  N1    123.62  3.000
 FED  C4X   C10  N10   116.10  3.000
 FED  N1    C10  N10   120.21  3.000
 FED  C2    N1   C10   120.94  3.000
 FED  N3    C2   O2    118.70  3.000
 FED  N3    C2   N1    118.64  3.000
 FED  O2    C2   N1    122.61  3.000
 FED  C5X   C9A  C9    118.78  3.000
 FED  C9    C9A  N10   123.29  3.000
 FED  C5X   C9A  N10   117.90  3.000
 FED  H9    C9   C8    117.64  3.000
 FED  C8    C9   C9A   121.67  3.000
 FED  H9    C9   C9A   120.68  3.000
 FED  C7    C8   C8M   120.57  3.000
 FED  C8M   C8   C9    120.08  3.000
 FED  C7    C8   C9    119.35  3.000
 FED  HM83  C8M  HM82  107.65  3.000
 FED  HM83  C8M  HM81  107.70  3.000
 FED  HM82  C8M  HM81  106.71  3.000
 FED  HM83  C8M  C8    111.42  3.000
 FED  HM82  C8M  C8    111.58  3.000
 FED  HM81  C8M  C8    111.54  3.000
 FED  C6    C7   C7M   120.35  3.000
 FED  C7M   C7   C8    120.70  3.000
 FED  C6    C7   C8    118.94  3.000
 FED  HM73  C7M  HM72  107.82  3.000
 FED  HM73  C7M  HM71  106.64  3.000
 FED  HM72  C7M  HM71  107.82  3.000
 FED  HM73  C7M  C7    111.39  3.000
 FED  HM72  C7M  C7    111.44  3.000
 FED  HM71  C7M  C7    111.51  3.000
 FED  H6    C6   C5X   118.61  3.000
 FED  H6    C6   C7    119.85  3.000
 FED  C5X   C6   C7    121.54  3.000
 FED  N5    C5X  C6    122.31  3.000
 FED  N5    C5X  C9A   117.98  3.000
 FED  C6    C5X  C9A   119.70  3.000
 FED  HN5   N5   C4X   115.59  3.000
 FED  HN5   N5   C5X   116.34  3.000
 FED  C4X   N5   C5X   115.29  3.000
 FED  C4    C4X  O4X   108.07  3.000
 FED  O4X   C4X  N5    116.16  3.000
 FED  C4    C4X  N5    108.71  3.000
 FED  O4X   C4X  C10   104.30  3.000
 FED  C4    C4X  C10   111.89  3.000
 FED  N5    C4X  C10   107.73  3.000
 FED  HO4X  O4X  C4X   109.61  3.000
 FED  O4    C4   N3    123.93  3.000
 FED  O4    C4   C4X   120.98  3.000
 FED  N3    C4   C4X   114.93  3.000
 FED  HN3   N3   C4    117.59  3.000
 FED  HN3   N3   C2    116.44  3.000
 FED  C4    N3   C2    125.96  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
 FED  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 FED  CONST_02  C2A   N3A  C4A  N9A   180.00   0.0  0
 FED  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 FED  CONST_04  N7A   C5A  C4A  N9A     0.00   0.0  0
 FED  CONST_05  N7A   C8A  N9A  C4A     0.00   0.0  0
 FED  CONST_06  N1A   C2A  N3A  C4A     0.00   0.0  0
 FED  CONST_07  N1A   C6A  C5A  C4A     0.00   0.0  0
 FED  CONST_08  C8A   N7A  C5A  C4A     0.00   0.0  0
 FED  CONST_09  C8A   N9A  C4A  N3A   180.00   0.0  0
 FED  CONST_10  C6A   C5A  C4A  N3A     0.00   0.0  0
 FED  CONST_11  N7A   C5A  C4A  N3A   180.00   0.0  0
 FED  CONST_12  C6A   N1A  C2A  N3A     0.00   0.0  0
 FED  CONST_13  C5A   C4A  N3A  C2A     0.00   0.0  0
 FED  CONST_14  C5A   C6A  N1A  C2A     0.00   0.0  0
 FED  CONST_15  N7A   C5A  C6A  N1A   180.00   0.0  0
 FED  CONST_16  C8A   N7A  C5A  C6A   180.00   0.0  0
 FED  CONST_17  C8A   N9A  C4A  C5A     0.00   0.0  0
 FED  CONST_18  C7    C6   C5X  C9A     0.00   0.0  0
 FED  CONST_19  C7    C8   C9   C9A     0.00   0.0  0
 FED  CONST_20  C6    C5X  C9A  C9      0.00   0.0  0
 FED  CONST_21  C6    C7   C8   C9      0.00   0.0  0
 FED  CONST_22  C5X   C9A  C9   C8      0.00   0.0  0
 FED  CONST_23  C5X   C6   C7   C8      0.00   0.0  0
 FED  CONST_24  N7A   C8A  N9A  C1B   180.00   0.0  0
 FED  CONST_25  N3A   C4A  N9A  C1B     0.00   0.0  0
 FED  CONST_26  C5A   C4A  N9A  C1B   180.00   0.0  0
 FED  CONST_27  C2    N1   C10  N10   180.00   0.0  0
 FED  CONST_28  N3    C2   N1   C10     0.00   0.0  0
 FED  CONST_29  C9A   N10  C10  N1    180.00   0.0  0
 FED  CONST_30  C4    N3   C2   N1      0.00   0.0  0
 FED  CONST_31  C4X   C10  N1   C2      0.00   0.0  0
 FED  CONST_32  C4X   C10  N10  C9A     0.00   0.0  0
 FED  CONST_33  N6A   C6A  C5A  C4A   180.00   0.0  0
 FED  CONST_34  N6A   C6A  N1A  C2A   180.00   0.0  0
 FED  CONST_35  N7A   C5A  C6A  N6A     0.00   0.0  0
 FED  CONST_36  C8M   C8   C9   C9A   180.00   0.0  0
 FED  CONST_37  C7M   C7   C8   C9    180.00   0.0  0
 FED  CONST_38  C6    C7   C8   C8M   180.00   0.0  0
 FED  CONST_39  C5X   C6   C7   C7M   180.00   0.0  0
 FED  CONST_40  N1    C10  N10  C1'     0.00   0.0  0
 FED  CONST_41  C4X   C10  N10  C1'   180.00   0.0  0
 FED  CONST_42  O2    C2   N1   C10   180.00   0.0  0
 FED  CONST_43  C4    N3   C2   O2    180.00   0.0  0
 FED  CONST_44  H8A   C8A  N9A  C1B     0.00   0.0  0
 FED  CONST_45  H8A   C8A  N9A  C4A   180.00   0.0  0
 FED  CONST_46  H2A   C2A  N3A  C4A   180.00   0.0  0
 FED  CONST_47  H2A   C2A  N1A  C6A   180.00   0.0  0
 FED  CONST_48  H8A   C8A  N7A  C5A   180.00   0.0  0
 FED  CONST_49  H9    C9   C9A  N10     0.00   0.0  0
 FED  CONST_50  H6    C6   C5X  C9A   180.00   0.0  0
 FED  CONST_51  H6    C6   C7   C8    180.00   0.0  0
 FED  CONST_52  H9    C9   C8   C7    180.00   0.0  0
 FED  CONST_53  H9    C9   C9A  C5X   180.00   0.0  0
 FED  CONST_54  H6    C6   C5X  N5      0.00   0.0  0
 FED  CONST_55  HN3   N3   C2   N1    180.00   0.0  0
 FED  CONST_56  H61A  N6A  C6A  N1A     0.00   0.0  0
 FED  CONST_57  H62A  N6A  C6A  N1A   180.00   0.0  0
 FED  CONST_58  H61A  N6A  C6A  C5A   180.00   0.0  0
 FED  CONST_59  H62A  N6A  C6A  C5A     0.00   0.0  0
 FED  CONST_60  HN3   N3   C2   O2      0.00   0.0  0
 FED  Var_01    C5X   C9A  N10  C10    13.94  30.0  1
 FED  Var_02    C9    C9A  N10  C10  -167.74  30.0  1
 FED  Var_03    C4X   N5   C5X  C9A   -35.01  30.0  1
 FED  Var_04    C4X   N5   C5X  C6    145.80  30.0  1
 FED  Var_05    C5X   C9A  N10  C1'  -161.50  30.0  1
 FED  Var_06    C9    C9A  N10  C1'    16.81  30.0  1
 FED  Var_07    O4    C4   N3   C2   -175.80  30.0  1
 FED  Var_08    HN5   N5   C5X  C9A  -175.10  30.0  1
 FED  Var_09    HN5   N5   C5X  C6      5.72  30.0  1
 FED  Var_10    C10   N10  C1'  C2'   -86.20  30.0  3
 FED  Var_11    C9A   N10  C1'  C2'    89.40  30.0  3
 FED  Var_12    H1'1  C1'  N10  C10   151.31  30.0  1
 FED  Var_13    H1'2  C1'  N10  C10    35.32  30.0  1
 FED  Var_14    H1'1  C1'  N10  C9A   -33.09  30.0  1
 FED  Var_15    H1'2  C1'  N10  C9A  -149.07  30.0  1
 FED  Var_16    HM81  C8M  C8   C9    120.41  30.0  2
 FED  Var_17    HM82  C8M  C8   C9   -120.35  30.0  2
 FED  Var_18    HM83  C8M  C8   C9      0.01  30.0  2
 FED  Var_19    HM71  C7M  C7   C8     59.45  30.0  2
 FED  Var_20    HM72  C7M  C7   C8    179.99  30.0  2
 FED  Var_21    HM73  C7M  C7   C8    -59.55  30.0  2
 FED  Var_22    HM81  C8M  C8   C7    -59.76  30.0  2
 FED  Var_23    HM82  C8M  C8   C7     59.48  30.0  2
 FED  Var_24    HM83  C8M  C8   C7    179.85  30.0  2
 FED  Var_25    HM71  C7M  C7   C6   -119.74  30.0  2
 FED  Var_26    HM72  C7M  C7   C6      0.80  30.0  2
 FED  Var_27    HM73  C7M  C7   C6    121.26  30.0  2
 FED  Var_28    HN3   N3   C4   O4      3.49  30.0  1
 FED  Var_29    C4B   C5B  O5B  PA    121.17  30.0  2
 FED  Var_30    P     O3P  PA   O2A   -28.73  30.0  3
 FED  Var_31    C5B   O5B  PA   O2A   177.77  30.0  1
 FED  Var_32    O2P   P    O3P  PA    179.09  30.0  3
 FED  Var_33    O5'   P    O3P  PA     72.46  30.0  3
 FED  Var_34    O1P   P    O3P  PA    -52.22  30.0  3
 FED  Var_35    P     O3P  PA   O1A  -158.74  30.0  3
 FED  Var_36    C5B   O5B  PA   O1A   -51.35  30.0  1
 FED  Var_37    P     O3P  PA   O5B    76.37  30.0  3
 FED  Var_38    O3P   PA   O5B  C5B    68.14  30.0  3
 FED  Var_39    C5'   O5'  P    O3P    56.49  30.0  3
 FED  Var_40    C4'   C5'  O5'  P    -134.88  30.0  3
 FED  Var_41    C5'   O5'  P    O1P  -178.07  30.0  3
 FED  Var_42    C5'   O5'  P    O2P   -49.03  30.0  3
 FED  Var_43    H51A  C5B  O5B  PA   -119.57  30.0  2
 FED  Var_44    H52A  C5B  O5B  PA     -1.90  30.0  2
 FED  Var_45    H5'1  C5'  O5'  P     -13.53  30.0  3
 FED  Var_46    H5'2  C5'  O5'  P     105.29  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
 FED  chir_02  C4B  C3B  C5B  O4B  negativ
 FED  chir_03  C3B  O3B  C2B  C4B  negativ
 FED  chir_04  C2B  O2B  C1B  C3B  negativ
 FED  chir_05  C1B  O4B  N9A  C2B  negativ
 FED  chir_07  C4'  C5'  C3'  O4'  positiv
 FED  chir_08  C3'  O3'  C4'  C2'  positiv
 FED  chir_09  C2'  O2'  C3'  C1'  positiv
 FED  chir_10  C4X  N5   C4   C10  positiv
 FED  chir_11  PA   O3P  O2A  O5B  both
 FED  chir_12  P    O2P  O5'  O1P  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
 FED  plan-1  C1B   0.020
 FED  plan-1  N9A   0.020
 FED  plan-1  C4A   0.020
 FED  plan-1  N3A   0.020
 FED  plan-1  C2A   0.020
 FED  plan-1  N1A   0.020
 FED  plan-1  C6A   0.020
 FED  plan-1  N6A   0.020
 FED  plan-1  C5A   0.020
 FED  plan-1  N7A   0.020
 FED  plan-1  C8A   0.020
 FED  plan-1  H2A   0.020
 FED  plan-1  H8A   0.020
 FED  plan-2  N10   0.020
 FED  plan-2  C9A   0.020
 FED  plan-2  C9    0.020
 FED  plan-2  C8    0.020
 FED  plan-2  C8M   0.020
 FED  plan-2  C7    0.020
 FED  plan-2  C7M   0.020
 FED  plan-2  C6    0.020
 FED  plan-2  C5X   0.020
 FED  plan-2  N5    0.020
 FED  plan-2  H9    0.020
 FED  plan-2  H6    0.020
 FED  plan-3  C6A   0.020
 FED  plan-3  N6A   0.020
 FED  plan-3  H61A  0.020
 FED  plan-3  H62A  0.020
 FED  plan-4  C4X   0.020
 FED  plan-4  C4    0.020
 FED  plan-4  N3    0.020
 FED  plan-4  O4    0.020
 FED  plan-5  C1'   0.020
 FED  plan-5  N10   0.020
 FED  plan-5  C10   0.020
 FED  plan-5  N1    0.020
 FED  plan-5  C2    0.020
 FED  plan-5  O2    0.020
 FED  plan-5  C9A   0.020
 FED  plan-5  C4X   0.020
 FED  plan-5  C4    0.020
 FED  plan-5  N3    0.020
 FED  plan-5  HN3   0.020

