# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Oct  1 21:37:03 2022
#   Inital geometry file: a 240 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-[7,8-dimethyl-5-(3-methylbutanoyl)-2,4-dioxo-1,3,4,5-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: CC(C)CC(=O)N1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6
#
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
 FNK  FNK  "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-5-(3-methylbutanoyl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate"  ligand  102  59  .  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_FNK
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
 FNK  O     O  O     0  -0.448  -6.6429  -13.6710  -26.6885
 FNK  P     P  P     0   1.489   5.9241  -14.8748  -29.2492
 FNK  N1    N  NR16  0  -0.764  -2.0069  -10.5453  -26.7831
 FNK  C2    C  CR6   0   0.667  -2.3150   -9.2246  -26.5374
 FNK  O2    O  O     0  -0.460  -1.4820   -8.4293  -26.1628
 FNK  N3    N  NR16  0  -0.725  -3.6173   -8.8962  -26.7832
 FNK  C4    C  CR6   0   0.560  -4.6448   -9.7504  -27.1758
 FNK  O4    O  O     0  -0.461  -5.7632   -9.3096  -27.3805
 FNK  N5    N  NT    0  -0.605  -5.1702  -12.1646  -27.4976
 FNK  C6    C  CR16  0  -0.344  -5.5482  -13.6390  -29.4339
 FNK  C7    C  CR6   0   0.053  -5.0818  -14.6021  -30.3179
 FNK  C8    C  CR6   0   0.073  -3.7361  -14.9868  -30.2449
 FNK  C9    C  CR16  0  -0.365  -2.8892  -14.3740  -29.3286
 FNK  CA    C  C     0   0.543  -6.0231  -12.6423  -26.5150
 FNK  PA    P  P     0   1.488   5.0906  -15.6420  -31.9616
 FNK  CB    C  CH2   0  -0.585  -6.1147  -11.8289  -25.2463
 FNK  CG    C  CH1   0  -0.228  -7.1184  -12.3567  -24.2225
 FNK  C1'   C  CH2   0  -0.418  -1.2407  -13.2684  -27.1315
 FNK  C10   C  CR6   0   0.714  -2.9280  -11.4705  -27.1735
 FNK  N10   N  NT    0  -0.604  -2.5244  -12.7136  -27.5414
 FNK  N1A   N  N     0  -0.471  10.4689  -23.7825  -35.2813
 FNK  O1A   O  OH1   0  -0.723   4.7916  -14.0959  -32.1404
 FNK  C1B   C  CH1   0   0.209   8.5310  -19.0888  -34.7434
 FNK  O1P   O  O     0  -0.669   7.0902  -14.1108  -29.7095
 FNK  C2'   C  CH1   0   0.027  -0.0127  -12.7945  -27.9367
 FNK  O2'   O  OH1   0  -0.664  -0.4067  -12.5580  -29.2571
 FNK  C2A   C  CR16  0   0.045  10.4687  -22.7284  -36.0927
 FNK  O2A   O  O     0  -0.662   4.1240  -16.6211  -32.4782
 FNK  C2B   C  CH1   0  -0.013   7.0681  -18.8049  -35.0776
 FNK  O2B   O  OH1   0  -0.649   6.7316  -19.4418  -36.2671
 FNK  O2P   O  OH1   0  -0.726   6.0968  -15.8542  -28.0135
 FNK  C3'   C  CH1   0  -0.026   1.0990  -13.8546  -27.8169
 FNK  O3'   O  OH1   0  -0.665   1.3183  -14.1489  -26.4546
 FNK  N3A   N  N     0  -0.455   9.9508  -21.5301  -35.8846
 FNK  C3B   C  CH1   0  -0.044   7.0534  -17.2766  -35.0802
 FNK  O3B   O  OH1   0  -0.663   7.5664  -16.8382  -36.3089
 FNK  O3P   O  O2    0  -0.707   5.2967  -15.8783  -30.3675
 FNK  C4'   C  CH1   0  -0.008   2.4382  -13.3678  -28.3846
 FNK  O4'   O  OH1   0  -0.676   2.2379  -12.9560  -29.7238
 FNK  C4A   C  CR56  0   0.489   9.3781  -21.4436  -34.6866
 FNK  C4B   C  CH1   0  -0.030   8.0085  -16.9799  -33.9175
 FNK  O4B   O  O2    0  -0.493   8.9246  -18.0729  -33.8626
 FNK  C4X   C  CR6   0  -0.099  -4.2501  -11.1229  -27.2504
 FNK  C5'   C  CH2   0  -0.180   3.4672  -14.4819  -28.3132
 FNK  O5'   O  O2    0  -0.583   4.7142  -13.9614  -28.8026
 FNK  C5A   C  CR56  0  -0.010   9.3016  -22.4486  -33.7355
 FNK  C5B   C  CH2   0  -0.209   7.3268  -16.8678  -32.5633
 FNK  O5B   O  O2    0  -0.577   6.5564  -15.6580  -32.5647
 FNK  C5X   C  CR6   0   0.251  -4.7125  -13.0695  -28.4894
 FNK  C6A   C  CR6   0   0.459   9.8877  -23.6803  -34.0808
 FNK  N6A   N  NH2   0  -0.816   9.8776  -24.7373  -33.2675
 FNK  N7A   N  N     0  -0.446   8.6419  -22.0114  -32.6155
 FNK  C7M   C  CH3   0  -0.736  -6.0072  -15.2226  -31.3219
 FNK  C8A   C  CR15  0   0.106   8.3258  -20.7808  -32.8859
 FNK  C8M   C  CH3   0  -0.736  -3.1977  -16.0341  -31.1749
 FNK  C9A   C  CR6   0   0.371  -3.3616  -13.4057  -28.4483
 FNK  N9A   N  NR5   0  -0.540   8.7452  -20.3715  -34.1243
 FNK  CD1   C  CH3   0  -0.652  -6.8687  -11.6797  -22.8780
 FNK  CD2   C  CH3   0  -0.653  -8.5585  -12.1208  -24.6676
 FNK  HN1   H  HNR6  0   0.447  -1.0253  -10.7762  -26.7236
 FNK  HN3   H  HNR6  0   0.426  -3.8596   -7.9215  -26.6560
 FNK  H6    H  HCR6  0   0.252  -6.5871  -13.3375  -29.4657
 FNK  H9    H  HCR6  0   0.268  -1.8453  -14.6519  -29.3297
 FNK  HB    H  HCH2  0   0.275  -5.1105  -11.7965  -24.8069
 FNK  HBA   H  HCH2  0   0.271  -6.3629  -10.7916  -25.4833
 FNK  HG    H  HCH1  0   0.223  -6.9611  -13.4316  -24.0954
 FNK  H1'   H  HCH2  0   0.307  -1.0969  -13.0502  -26.0730
 FNK  H1'A  H  HCH2  0   0.292  -1.3429  -14.3519  -27.2016
 FNK  HO1A  H  HOH1  0   0.506   3.8605  -13.8499  -32.0400
 FNK  H1B   H  HCH1  0   0.264   9.1355  -19.0862  -35.6570
 FNK  H2'   H  HCH1  0   0.211   0.3875  -11.8736  -27.4775
 FNK  HO2'  H  HOH1  0   0.456   0.4052  -12.4675  -29.7782
 FNK  H2B   H  HCH1  0   0.250   6.4402  -19.1470  -34.2428
 FNK  HO2B  H  HOH1  0   0.463   5.7752  -19.4227  -36.3736
 FNK  HO2P  H  HOH1  0   0.508   6.8604  -16.4485  -28.0541
 FNK  H3'   H  HCH1  0   0.249   0.7759  -14.7465  -28.3735
 FNK  HO3'  H  HOH1  0   0.467   0.9253  -15.0002  -26.2442
 FNK  H3B   H  HCH1  0   0.256   6.0482  -16.8779  -34.8954
 FNK  HO3B  H  HOH1  0   0.457   7.5902  -15.8756  -36.3041
 FNK  H4'   H  HCH1  0   0.247   2.7772  -12.5231  -27.7695
 FNK  HO4'  H  HOH1  0   0.473   2.9122  -12.3123  -29.9639
 FNK  H4B   H  HCH1  0   0.270   8.5701  -16.0584  -34.1043
 FNK  H5'   H  HCH2  0   0.257   3.5956  -14.8205  -27.2859
 FNK  H5'A  H  HCH2  0   0.244   3.1364  -15.3266  -28.9243
 FNK  H5B   H  HCH2  0   0.250   6.6985  -17.7419  -32.3683
 FNK  H5BA  H  HCH2  0   0.275   8.0699  -16.8008  -31.7673
 FNK  HN6A  H  HNH2  0   0.402  10.3407  -25.5884  -33.5365
 FNK  HN6B  H  HNH2  0   0.410   9.4854  -24.6788  -32.3442
 FNK  H7M   H  HCH3  0   0.243  -5.6554  -15.0644  -32.3435
 FNK  H7MA  H  HCH3  0   0.243  -6.0888  -16.3026  -31.1818
 FNK  H7MB  H  HCH3  0   0.252  -7.0089  -14.8021  -31.2472
 FNK  H8A   H  HCR5  0   0.302   7.7928  -20.1195  -32.2189
 FNK  H8M   H  HCH3  0   0.245  -3.3088  -15.7363  -32.2197
 FNK  H8MA  H  HCH3  0   0.252  -2.1408  -16.2239  -30.9944
 FNK  H8MB  H  HCH3  0   0.245  -3.7307  -16.9800  -31.0604
 FNK  HD1   H  HCH3  0   0.228  -7.5644  -12.0452  -22.1212
 FNK  HD1A  H  HCH3  0   0.225  -5.8558  -11.8646  -22.5160
 FNK  HD1B  H  HCH3  0   0.214  -7.0019  -10.5980  -22.9536
 FNK  HD2   H  HCH3  0   0.224  -9.2616  -12.4978  -23.9231
 FNK  HD2A  H  HCH3  0   0.211  -8.7513  -11.0521  -24.7897
 FNK  HD2B  H  HCH3  0   0.231  -8.7849  -12.6106  -25.6135
 FNK  H2A   H  HCR6  0   0.250  10.9575  -22.8774  -37.0498

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
 FNK  O    CA    double    1.213  0.020  1.213
 FNK  P    O5'   single    1.580  0.020  1.580
 FNK  P    O2P   single    1.586  0.020  1.586
 FNK  N1   C2    single    1.378  0.020  1.378
 FNK  N1   HN1   single    0.860  0.020  1.020
 FNK  C2   O2    double    1.211  0.020  1.211
 FNK  N3   C2    single    1.365  0.020  1.365
 FNK  N3   HN3   single    0.860  0.020  1.020
 FNK  C4   N3    single    1.393  0.020  1.393
 FNK  O4   C4    double    1.219  0.020  1.219
 FNK  N5   C4X   single    1.412  0.020  1.412
 FNK  N5   CA    single    1.386  0.020  1.386
 FNK  C6   C5X   aromatic  1.384  0.020  1.384
 FNK  C6   H6    single    0.930  0.020  1.080
 FNK  C7   C6    aromatic  1.388  0.020  1.388
 FNK  C8   C7    aromatic  1.401  0.020  1.401
 FNK  C8   C9    aromatic  1.390  0.020  1.390
 FNK  C9   C9A   aromatic  1.391  0.020  1.391
 FNK  C9   H9    single    0.930  0.020  1.080
 FNK  CA   CB    single    1.510  0.020  1.510
 FNK  PA   O3P   single    1.625  0.020  1.625
 FNK  CB   CG    single    1.528  0.020  1.528
 FNK  CB   HB    single    0.970  0.020  1.090
 FNK  CB   HBA   single    0.970  0.020  1.090
 FNK  CG   CD1   single    1.526  0.020  1.526
 FNK  CG   HG    single    0.970  0.020  1.090
 FNK  C1'  H1'   single    0.970  0.020  1.090
 FNK  C1'  H1'A  single    0.970  0.020  1.090
 FNK  C10  N1    single    1.363  0.020  1.363
 FNK  N10  C1'   single    1.457  0.020  1.457
 FNK  N10  C10   single    1.358  0.020  1.358
 FNK  N1A  C6A   aromatic  1.338  0.020  1.338
 FNK  O1A  PA    single    1.585  0.020  1.585
 FNK  O1A  HO1A  single    0.850  0.020  0.980
 FNK  C1B  O4B   single    1.401  0.020  1.401
 FNK  C1B  H1B   single    0.970  0.020  1.090
 FNK  O1P  P     double    1.468  0.020  1.468
 FNK  C2'  C1'   single    1.543  0.020  1.543
 FNK  C2'  C3'   single    1.541  0.020  1.541
 FNK  C2'  H2'   single    0.970  0.020  1.090
 FNK  O2'  C2'   single    1.398  0.020  1.398
 FNK  O2'  HO2'  single    0.850  0.020  0.980
 FNK  C2A  N1A   aromatic  1.330  0.020  1.330
 FNK  C2A  N3A   aromatic  1.322  0.020  1.322
 FNK  C2A  H2A   single    0.930  0.020  1.080
 FNK  O2A  PA    double    1.470  0.020  1.470
 FNK  C2B  C1B   single    1.527  0.020  1.527
 FNK  C2B  C3B   single    1.528  0.020  1.528
 FNK  C2B  H2B   single    0.970  0.020  1.090
 FNK  O2B  C2B   single    1.391  0.020  1.391
 FNK  O2B  HO2B  single    0.850  0.020  0.980
 FNK  O2P  HO2P  single    0.850  0.020  0.980
 FNK  C3'  O3'   single    1.411  0.020  1.411
 FNK  C3'  H3'   single    0.970  0.020  1.090
 FNK  O3'  HO3'  single    0.850  0.020  0.980
 FNK  N3A  C4A   aromatic  1.331  0.020  1.331
 FNK  C3B  C4B   single    1.534  0.020  1.534
 FNK  C3B  H3B   single    0.970  0.020  1.090
 FNK  O3B  C3B   single    1.402  0.020  1.402
 FNK  O3B  HO3B  single    0.850  0.020  0.980
 FNK  O3P  P     single    1.628  0.020  1.628
 FNK  C4'  C3'   single    1.534  0.020  1.534
 FNK  C4'  C5'   single    1.518  0.020  1.518
 FNK  C4'  H4'   single    0.970  0.020  1.090
 FNK  O4'  C4'   single    1.415  0.020  1.415
 FNK  O4'  HO4'  single    0.850  0.020  0.980
 FNK  C4A  C5A   aromatic  1.386  0.020  1.386
 FNK  C4A  N9A   aromatic  1.366  0.020  1.366
 FNK  C4B  O4B   single    1.427  0.020  1.427
 FNK  C4B  C5B   single    1.520  0.020  1.520
 FNK  C4B  H4B   single    0.970  0.020  1.090
 FNK  C4X  C4    single    1.430  0.020  1.430
 FNK  C4X  C10   double    1.369  0.020  1.369
 FNK  C5'  H5'   single    0.970  0.020  1.090
 FNK  C5'  H5'A  single    0.970  0.020  1.090
 FNK  O5'  C5'   single    1.437  0.020  1.437
 FNK  C5A  N7A   aromatic  1.371  0.020  1.371
 FNK  C5B  H5B   single    0.970  0.020  1.090
 FNK  C5B  H5BA  single    0.970  0.020  1.090
 FNK  O5B  PA    single    1.585  0.020  1.585
 FNK  O5B  C5B   single    1.434  0.020  1.434
 FNK  C5X  N5    single    1.418  0.020  1.418
 FNK  C6A  C5A   aromatic  1.407  0.020  1.407
 FNK  N6A  C6A   single    1.334  0.020  1.334
 FNK  N6A  HN6A  single    0.860  0.020  1.020
 FNK  N6A  HN6B  single    0.860  0.020  1.020
 FNK  N7A  C8A   aromatic  1.299  0.020  1.299
 FNK  C7M  C7    single    1.500  0.020  1.500
 FNK  C7M  H7M   single    0.970  0.020  1.090
 FNK  C7M  H7MA  single    0.970  0.020  1.090
 FNK  C7M  H7MB  single    0.970  0.020  1.090
 FNK  C8A  H8A   single    0.930  0.020  1.080
 FNK  C8M  C8    single    1.501  0.020  1.501
 FNK  C8M  H8M   single    0.970  0.020  1.090
 FNK  C8M  H8MA  single    0.970  0.020  1.090
 FNK  C8M  H8MB  single    0.970  0.020  1.090
 FNK  C9A  N10   single    1.415  0.020  1.415
 FNK  C9A  C5X   aromatic  1.393  0.020  1.393
 FNK  N9A  C1B   single    1.440  0.020  1.440
 FNK  N9A  C8A   aromatic  1.370  0.020  1.370
 FNK  CD1  HD1   single    0.970  0.020  1.090
 FNK  CD1  HD1A  single    0.970  0.020  1.090
 FNK  CD1  HD1B  single    0.970  0.020  1.090
 FNK  CD2  CG    single    1.526  0.020  1.526
 FNK  CD2  HD2   single    0.970  0.020  1.090
 FNK  CD2  HD2A  single    0.970  0.020  1.090
 FNK  CD2  HD2B  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
 FNK  O5'   P    O3P   104.79  3.000
 FNK  O3P   P    O2P   101.33  3.000
 FNK  O5'   P    O2P   102.71  3.000
 FNK  O3P   P    O1P   114.29  3.000
 FNK  O2P   P    O1P   118.63  3.000
 FNK  O5'   P    O1P   113.32  3.000
 FNK  HN1   N1   C10   121.24  3.000
 FNK  C10   N1   C2    123.40  3.000
 FNK  HN1   N1   C2    115.20  3.000
 FNK  N3    C2   O2    123.62  3.000
 FNK  N3    C2   N1    114.31  3.000
 FNK  O2    C2   N1    122.05  3.000
 FNK  HN3   N3   C4    116.70  3.000
 FNK  C4    N3   C2    127.37  3.000
 FNK  HN3   N3   C2    115.93  3.000
 FNK  C4X   C4   O4    126.25  3.000
 FNK  C4X   C4   N3    113.56  3.000
 FNK  O4    C4   N3    120.15  3.000
 FNK  C5X   N5   C4X   112.51  3.000
 FNK  C5X   N5   CA    118.32  3.000
 FNK  C4X   N5   CA    122.09  3.000
 FNK  H6    C6   C5X   119.02  3.000
 FNK  H6    C6   C7    119.82  3.000
 FNK  C5X   C6   C7    121.16  3.000
 FNK  C7M   C7   C8    120.92  3.000
 FNK  C7M   C7   C6    120.40  3.000
 FNK  C8    C7   C6    118.68  3.000
 FNK  C8M   C8   C9    119.84  3.000
 FNK  C8M   C8   C7    120.25  3.000
 FNK  C9    C8   C7    119.89  3.000
 FNK  H9    C9   C9A   120.51  3.000
 FNK  H9    C9   C8    118.34  3.000
 FNK  C9A   C9   C8    121.13  3.000
 FNK  CB    CA   N5    116.57  3.000
 FNK  CB    CA   O     123.09  3.000
 FNK  N5    CA   O     120.34  3.000
 FNK  O5B   PA   O3P   104.75  3.000
 FNK  O5B   PA   O2A   117.89  3.000
 FNK  O3P   PA   O2A   109.36  3.000
 FNK  O5B   PA   O1A    98.13  3.000
 FNK  O2A   PA   O1A   119.09  3.000
 FNK  O3P   PA   O1A   106.05  3.000
 FNK  HBA   CB   HB    105.48  3.000
 FNK  HBA   CB   CG    108.91  3.000
 FNK  HB    CB   CG    110.08  3.000
 FNK  HBA   CB   CA    110.06  3.000
 FNK  HB    CB   CA    107.28  3.000
 FNK  CG    CB   CA    114.63  3.000
 FNK  HG    CG   CD2   108.76  3.000
 FNK  CD2   CG   CD1   110.05  3.000
 FNK  HG    CG   CD1   108.07  3.000
 FNK  CD2   CG   CB    111.79  3.000
 FNK  HG    CG   CB    108.84  3.000
 FNK  CD1   CG   CB    109.25  3.000
 FNK  H1'A  C1'  H1'   105.88  3.000
 FNK  H1'A  C1'  C2'   110.25  3.000
 FNK  H1'   C1'  C2'   109.89  3.000
 FNK  C2'   C1'  N10   115.94  3.000
 FNK  H1'A  C1'  N10   106.12  3.000
 FNK  H1'   C1'  N10   108.24  3.000
 FNK  C4X   C10  N10   120.28  3.000
 FNK  C4X   C10  N1    119.77  3.000
 FNK  N10   C10  N1    119.89  3.000
 FNK  C9A   N10  C10   116.46  3.000
 FNK  C9A   N10  C1'   121.01  3.000
 FNK  C10   N10  C1'   122.29  3.000
 FNK  C6A   N1A  C2A   119.13  3.000
 FNK  HO1A  O1A  PA    114.68  3.000
 FNK  H1B   C1B  N9A   106.17  3.000
 FNK  N9A   C1B  O4B   109.49  3.000
 FNK  H1B   C1B  O4B   111.56  3.000
 FNK  N9A   C1B  C2B   113.71  3.000
 FNK  H1B   C1B  C2B   110.22  3.000
 FNK  O4B   C1B  C2B   105.78  3.000
 FNK  H2'   C2'  C3'   106.26  3.000
 FNK  H2'   C2'  O2'   110.72  3.000
 FNK  C3'   C2'  O2'   113.15  3.000
 FNK  O2'   C2'  C1'   108.69  3.000
 FNK  H2'   C2'  C1'   109.12  3.000
 FNK  C3'   C2'  C1'   108.80  3.000
 FNK  HO2'  O2'  C2'   106.71  3.000
 FNK  H2A   C2A  N3A   116.09  3.000
 FNK  H2A   C2A  N1A   115.42  3.000
 FNK  N3A   C2A  N1A   128.49  3.000
 FNK  H2B   C2B  C3B   107.88  3.000
 FNK  H2B   C2B  O2B   111.64  3.000
 FNK  C3B   C2B  O2B   117.01  3.000
 FNK  O2B   C2B  C1B   109.51  3.000
 FNK  H2B   C2B  C1B   108.85  3.000
 FNK  C3B   C2B  C1B   101.27  3.000
 FNK  HO2B  O2B  C2B   109.03  3.000
 FNK  HO2P  O2P  P     115.60  3.000
 FNK  H3'   C3'  C4'   109.06  3.000
 FNK  C4'   C3'  O3'   106.73  3.000
 FNK  H3'   C3'  O3'   111.41  3.000
 FNK  C4'   C3'  C2'   112.51  3.000
 FNK  H3'   C3'  C2'   107.86  3.000
 FNK  O3'   C3'  C2'   109.31  3.000
 FNK  HO3'  O3'  C3'   109.43  3.000
 FNK  C4A   N3A  C2A   111.67  3.000
 FNK  H3B   C3B  C4B   111.88  3.000
 FNK  H3B   C3B  O3B   111.67  3.000
 FNK  C4B   C3B  O3B   112.09  3.000
 FNK  O3B   C3B  C2B   108.10  3.000
 FNK  H3B   C3B  C2B   111.84  3.000
 FNK  C4B   C3B  C2B   100.73  3.000
 FNK  HO3B  O3B  C3B   108.51  3.000
 FNK  PA    O3P  P     129.28  3.000
 FNK  H4'   C4'  C5'   109.19  3.000
 FNK  H4'   C4'  O4'   110.48  3.000
 FNK  C5'   C4'  O4'   110.73  3.000
 FNK  O4'   C4'  C3'   108.60  3.000
 FNK  H4'   C4'  C3'   107.83  3.000
 FNK  C5'   C4'  C3'   109.96  3.000
 FNK  HO4'  O4'  C4'   109.35  3.000
 FNK  N9A   C4A  C5A   105.14  3.000
 FNK  N9A   C4A  N3A   128.39  3.000
 FNK  C5A   C4A  N3A   126.48  3.000
 FNK  H4B   C4B  C5B   108.65  3.000
 FNK  H4B   C4B  O4B   108.77  3.000
 FNK  C5B   C4B  O4B   108.06  3.000
 FNK  H4B   C4B  C3B   110.66  3.000
 FNK  C5B   C4B  C3B   114.22  3.000
 FNK  O4B   C4B  C3B   106.31  3.000
 FNK  C4B   O4B  C1B   110.53  3.000
 FNK  C10   C4X  N5    116.86  3.000
 FNK  C10   C4X  C4    120.48  3.000
 FNK  N5    C4X  C4    122.51  3.000
 FNK  H5'A  C5'  H5'   108.81  3.000
 FNK  H5'A  C5'  O5'   110.60  3.000
 FNK  H5'   C5'  O5'   109.36  3.000
 FNK  O5'   C5'  C4'   107.83  3.000
 FNK  H5'A  C5'  C4'   109.60  3.000
 FNK  H5'   C5'  C4'   110.63  3.000
 FNK  C5'   O5'  P     123.45  3.000
 FNK  N7A   C5A  C6A   132.84  3.000
 FNK  C6A   C5A  C4A   116.32  3.000
 FNK  N7A   C5A  C4A   110.84  3.000
 FNK  H5BA  C5B  H5B   108.07  3.000
 FNK  H5BA  C5B  O5B   108.35  3.000
 FNK  H5B   C5B  O5B   111.44  3.000
 FNK  O5B   C5B  C4B   107.59  3.000
 FNK  H5BA  C5B  C4B   110.43  3.000
 FNK  H5B   C5B  C4B   110.94  3.000
 FNK  C5B   O5B  PA    120.32  3.000
 FNK  C9A   C5X  C6    120.43  3.000
 FNK  C9A   C5X  N5    116.51  3.000
 FNK  C6    C5X  N5    123.02  3.000
 FNK  N6A   C6A  C5A   122.75  3.000
 FNK  N6A   C6A  N1A   119.34  3.000
 FNK  C5A   C6A  N1A   117.91  3.000
 FNK  HN6B  N6A  HN6A  118.35  3.000
 FNK  HN6B  N6A  C6A   121.13  3.000
 FNK  HN6A  N6A  C6A   120.28  3.000
 FNK  C8A   N7A  C5A   104.43  3.000
 FNK  H7MB  C7M  H7MA  107.72  3.000
 FNK  H7MB  C7M  H7M   107.73  3.000
 FNK  H7MA  C7M  H7M   106.70  3.000
 FNK  H7MB  C7M  C7    111.22  3.000
 FNK  H7MA  C7M  C7    111.68  3.000
 FNK  H7M   C7M  C7    111.56  3.000
 FNK  H8A   C8A  N9A   121.77  3.000
 FNK  N9A   C8A  N7A   113.37  3.000
 FNK  H8A   C8A  N7A   124.86  3.000
 FNK  H8MB  C8M  H8MA  107.78  3.000
 FNK  H8MB  C8M  H8M   106.67  3.000
 FNK  H8MA  C8M  H8M   107.75  3.000
 FNK  H8MB  C8M  C8    111.37  3.000
 FNK  H8MA  C8M  C8    111.55  3.000
 FNK  H8M   C8M  C8    111.48  3.000
 FNK  C5X   C9A  N10   118.34  3.000
 FNK  C5X   C9A  C9    118.60  3.000
 FNK  N10   C9A  C9    123.03  3.000
 FNK  C8A   N9A  C4A   106.22  3.000
 FNK  C8A   N9A  C1B   127.52  3.000
 FNK  C4A   N9A  C1B   126.22  3.000
 FNK  HD1B  CD1  HD1A  107.69  3.000
 FNK  HD1B  CD1  HD1   107.58  3.000
 FNK  HD1A  CD1  HD1   107.76  3.000
 FNK  HD1B  CD1  CG    111.00  3.000
 FNK  HD1A  CD1  CG    111.65  3.000
 FNK  HD1   CD1  CG    110.99  3.000
 FNK  HD2B  CD2  HD2A  107.83  3.000
 FNK  HD2B  CD2  HD2   107.66  3.000
 FNK  HD2A  CD2  HD2   107.48  3.000
 FNK  HD2B  CD2  CG    112.34  3.000
 FNK  HD2A  CD2  CG    110.51  3.000
 FNK  HD2   CD2  CG    110.84  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
 FNK  CONST_01  C9    C9A  C5X  C6      0.00   0.0  0
 FNK  CONST_02  C9    C8   C7   C6      0.00   0.0  0
 FNK  CONST_03  C9A   C5X  C6   C7      0.00   0.0  0
 FNK  CONST_04  C9A   C9   C8   C7      0.00   0.0  0
 FNK  CONST_05  C5X   C6   C7   C8      0.00   0.0  0
 FNK  CONST_06  C5X   C9A  C9   C8      0.00   0.0  0
 FNK  CONST_07  C4A   C5A  C6A  N1A     0.00   0.0  0
 FNK  CONST_08  N7A   C5A  C6A  N1A   180.00   0.0  0
 FNK  CONST_09  C4A   N3A  C2A  N1A     0.00   0.0  0
 FNK  CONST_10  C5A   C6A  N1A  C2A     0.00   0.0  0
 FNK  CONST_11  C5A   C4A  N3A  C2A     0.00   0.0  0
 FNK  CONST_12  N9A   C4A  N3A  C2A   180.00   0.0  0
 FNK  CONST_13  C6A   N1A  C2A  N3A     0.00   0.0  0
 FNK  CONST_14  N7A   C5A  C4A  N3A   180.00   0.0  0
 FNK  CONST_15  C6A   C5A  C4A  N3A     0.00   0.0  0
 FNK  CONST_16  C8A   N9A  C4A  N3A   180.00   0.0  0
 FNK  CONST_17  C8A   N7A  C5A  C4A     0.00   0.0  0
 FNK  CONST_18  N7A   C8A  N9A  C4A     0.00   0.0  0
 FNK  CONST_19  C8A   N9A  C4A  C5A     0.00   0.0  0
 FNK  CONST_20  N9A   C8A  N7A  C5A     0.00   0.0  0
 FNK  CONST_21  N9A   C4A  C5A  C6A   180.00   0.0  0
 FNK  CONST_22  C8A   N7A  C5A  C6A   180.00   0.0  0
 FNK  CONST_23  N9A   C4A  C5A  N7A     0.00   0.0  0
 FNK  CONST_24  N3A   C4A  N9A  C1B     0.00   0.0  0
 FNK  CONST_25  C5A   C4A  N9A  C1B   180.00   0.0  0
 FNK  CONST_26  N7A   C8A  N9A  C1B   180.00   0.0  0
 FNK  CONST_27  C4    N3   C2   N1      0.00   0.0  0
 FNK  CONST_29  N10   C10  N1   C2    180.00   0.0  0
 FNK  CONST_30  C4X   C10  N1   C2      0.00   0.0  0
 FNK  CONST_31  C4X   C4   N3   C2      0.00   0.0  0
 FNK  CONST_32  C10   N1   C2   N3      0.00   0.0  0
 FNK  CONST_34  C8M   C8   C7   C6    180.00   0.0  0
 FNK  CONST_35  C7M   C7   C8   C9    180.00   0.0  0
 FNK  CONST_36  N6A   C6A  N1A  C2A   180.00   0.0  0
 FNK  CONST_37  N6A   C6A  C5A  C4A   180.00   0.0  0
 FNK  CONST_38  C7M   C7   C6   C5X   180.00   0.0  0
 FNK  CONST_39  N7A   C5A  C6A  N6A     0.00   0.0  0
 FNK  CONST_40  C9A   C9   C8   C8M   180.00   0.0  0
 FNK  CONST_42  O4    C4   N3   C2    180.00   0.0  0
 FNK  CONST_43  C10   N1   C2   O2    180.00   0.0  0
 FNK  CONST_44  C4    N3   C2   O2    180.00   0.0  0
 FNK  CONST_46  H6    C6   C5X  N5      0.00   0.0  0
 FNK  CONST_47  H9    C9   C8   C7    180.00   0.0  0
 FNK  CONST_48  H6    C6   C7   C8    180.00   0.0  0
 FNK  CONST_49  H9    C9   C9A  N10     0.00   0.0  0
 FNK  CONST_50  H8A   C8A  N9A  C1B     0.00   0.0  0
 FNK  CONST_51  H2A   C2A  N3A  C4A   180.00   0.0  0
 FNK  CONST_52  H8A   C8A  N9A  C4A   180.00   0.0  0
 FNK  CONST_53  H8A   C8A  N7A  C5A   180.00   0.0  0
 FNK  CONST_54  H9    C9   C9A  C5X   180.00   0.0  0
 FNK  CONST_55  H2A   C2A  N1A  C6A   180.00   0.0  0
 FNK  CONST_56  H6    C6   C5X  C9A   180.00   0.0  0
 FNK  CONST_57  HN3   N3   C2   N1    180.00   0.0  0
 FNK  CONST_58  HN1   N1   C2   N3    180.00   0.0  0
 FNK  CONST_59  HN1   N1   C10  N10     0.00   0.0  0
 FNK  CONST_60  HN3   N3   C4   C4X   180.00   0.0  0
 FNK  CONST_61  HN1   N1   C10  C4X   180.00   0.0  0
 FNK  CONST_62  C4X   N5   CA   O     180.00   0.0  0
 FNK  CONST_64  C4X   N5   CA   CB      0.00   0.0  0
 FNK  CONST_66  HN6A  N6A  C6A  N1A     0.00   0.0  0
 FNK  CONST_67  HN6B  N6A  C6A  N1A   180.00   0.0  0
 FNK  CONST_68  HN6A  N6A  C6A  C5A   180.00   0.0  0
 FNK  CONST_69  HN6B  N6A  C6A  C5A     0.00   0.0  0
 FNK  CONST_70  HN1   N1   C2   O2      0.00   0.0  0
 FNK  CONST_71  HN3   N3   C2   O2      0.00   0.0  0
 FNK  CONST_72  HN3   N3   C4   O4      0.00   0.0  0
 FNK  Var_01    N5    C4X  C10  N1   -172.32  30.0  1
 FNK  Var_02    N5    C4X  C4   N3    173.49  30.0  1
 FNK  Var_03    C5X   N5   C4X  C4    133.07  30.0  1
 FNK  Var_04    N10   C10  C4X  N5     10.63  30.0  1
 FNK  Var_05    C4X   N5   C5X  C6   -141.74  30.0  1
 FNK  Var_06    C10   N10  C9A  C9    152.65  30.0  1
 FNK  Var_07    C5X   C9A  N10  C10   -25.21  30.0  1
 FNK  Var_08    C5X   N5   C4X  C10   -42.53  30.0  1
 FNK  Var_09    C9A   C5X  N5   C4X    40.34  30.0  1
 FNK  Var_10    CA    N5   C4X  C4    -76.93  30.0  1
 FNK  Var_11    N5    C4X  C4   O4     -4.23  30.0  1
 FNK  Var_12    CA    N5   C5X  C6     67.02  30.0  1
 FNK  Var_13    C1'   N10  C9A  C9    -21.87  30.0  1
 FNK  Var_14    C10   C4X  N5   CA    107.47  30.0  1
 FNK  Var_15    C9A   C5X  N5   CA   -110.90  30.0  1
 FNK  Var_16    C5X   C9A  N10  C1'   160.27  30.0  1
 FNK  Var_17    C2'   C1'  N10  C10   -79.63  30.0  3
 FNK  Var_18    C9A   N10  C1'  C2'    94.56  30.0  2
 FNK  Var_19    H7M   C7M  C7   C6    121.37  30.0  2
 FNK  Var_20    H7MA  C7M  C7   C6   -119.32  30.0  2
 FNK  Var_21    H7MB  C7M  C7   C6      1.05  30.0  2
 FNK  Var_22    H8M   C8M  C8   C7     59.59  30.0  2
 FNK  Var_23    H8MA  C8M  C8   C7   -179.90  30.0  2
 FNK  Var_24    H8MB  C8M  C8   C7    -59.43  30.0  2
 FNK  Var_25    H7M   C7M  C7   C8    -59.10  30.0  2
 FNK  Var_26    H7MA  C7M  C7   C8     60.20  30.0  2
 FNK  Var_27    H7MB  C7M  C7   C8   -179.42  30.0  2
 FNK  Var_28    H8M   C8M  C8   C9   -118.91  30.0  2
 FNK  Var_29    H8MA  C8M  C8   C9      1.60  30.0  2
 FNK  Var_30    H8MB  C8M  C8   C9    122.07  30.0  2
 FNK  Var_31    H1'   C1'  N10  C10    44.33  30.0  3
 FNK  Var_32    H1'A  C1'  N10  C10   157.60  30.0  3
 FNK  Var_33    H1'   C1'  N10  C9A  -141.48  30.0  3
 FNK  Var_34    H1'A  C1'  N10  C9A   -28.21  30.0  3
 FNK  Var_35    CG    CB   CA   N5    177.09  30.0  3
 FNK  Var_36    C4B   C5B  O5B  PA    137.00  30.0  3
 FNK  Var_37    HB    CB   CA   N5    -60.34  30.0  3
 FNK  Var_38    HBA   CB   CA   N5     53.94  30.0  3
 FNK  Var_39    CG    CB   CA   O      -3.56  30.0  3
 FNK  Var_40    C4'   C5'  O5'  P    -163.32  30.0  3
 FNK  Var_41    O1A   PA   O3P  P     -32.68  30.0  1
 FNK  Var_42    O2A   PA   O3P  P    -162.27  30.0  1
 FNK  Var_43    O5B   PA   O3P  P      70.49  30.0  1
 FNK  Var_44    CD1   CG   CB   CA    165.84  30.0  3
 FNK  Var_45    CD2   CG   CB   CA    -72.11  30.0  3
 FNK  Var_46    O5'   P    O3P  PA     84.98  30.0  3
 FNK  Var_47    O2P   P    O3P  PA   -168.46  30.0  3
 FNK  Var_48    O1P   P    O3P  PA    -39.66  30.0  3
 FNK  Var_49    C5B   O5B  PA   O1A   176.49  30.0  2
 FNK  Var_50    C5'   O5'  P    O1P  -179.89  30.0  3
 FNK  Var_51    C5B   O5B  PA   O2A   -54.37  30.0  2
 FNK  Var_52    C5'   O5'  P    O2P   -50.68  30.0  3
 FNK  Var_53    C5B   O5B  PA   O3P    67.44  30.0  2
 FNK  Var_54    C5'   O5'  P    O3P    54.86  30.0  3
 FNK  Var_55    HB    CB   CA   O     119.00  30.0  3
 FNK  Var_56    HBA   CB   CA   O    -126.72  30.0  3
 FNK  Var_57    H5'   C5'  O5'  P      76.32  30.0  3
 FNK  Var_58    H5'A  C5'  O5'  P     -43.50  30.0  3
 FNK  Var_59    HG    CG   CB   CA     48.05  30.0  3
 FNK  Var_60    H5B   C5B  O5B  PA     15.17  30.0  3
 FNK  Var_61    H5BA  C5B  O5B  PA   -103.60  30.0  3
 FNK  Var_62    HD1   CD1  CG   CB   -179.35  30.0  3
 FNK  Var_63    HD1A  CD1  CG   CB    -59.10  30.0  3
 FNK  Var_64    HD1B  CD1  CG   CB     61.06  30.0  3
 FNK  Var_65    HD2   CD2  CG   CB   -179.65  30.0  3
 FNK  Var_66    HD2A  CD2  CG   CB    -60.60  30.0  3
 FNK  Var_67    HD2B  CD2  CG   CB     59.87  30.0  3
 FNK  Var_68    HB    CB   CG   CD1    44.80  30.0  3
 FNK  Var_69    HBA   CB   CG   CD1   -70.39  30.0  3
 FNK  Var_70    HD2   CD2  CG   CD1   -58.06  30.0  3
 FNK  Var_71    HD2A  CD2  CG   CD1    60.99  30.0  3
 FNK  Var_72    HD2B  CD2  CG   CD1  -178.54  30.0  3
 FNK  Var_73    HB    CB   CG   CD2   166.86  30.0  3
 FNK  Var_74    HBA   CB   CG   CD2    51.66  30.0  3
 FNK  Var_75    HD1   CD1  CG   CD2    57.55  30.0  3
 FNK  Var_76    HD1A  CD1  CG   CD2   177.80  30.0  3
 FNK  Var_77    HD1B  CD1  CG   CD2   -62.04  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
 FNK  chir_03  C1B  O4B  C2B  N9A  positiv
 FNK  chir_04  C2'  C1'  C3'  O2'  negativ
 FNK  chir_05  C2B  C1B  C3B  O2B  negativ
 FNK  chir_06  C3'  C2'  O3'  C4'  positiv
 FNK  chir_07  C3B  C2B  C4B  O3B  negativ
 FNK  chir_08  C4'  C3'  C5'  O4'  negativ
 FNK  chir_09  C4B  C3B  O4B  C5B  positiv
 FNK  chir_10  P    O2P  O1P  O3P  both
 FNK  chir_11  PA   O1A  O2A  O5B  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
 FNK  plan-1  N1A   0.020
 FNK  plan-1  C1B   0.020
 FNK  plan-1  C2A   0.020
 FNK  plan-1  N3A   0.020
 FNK  plan-1  C4A   0.020
 FNK  plan-1  C5A   0.020
 FNK  plan-1  C6A   0.020
 FNK  plan-1  N6A   0.020
 FNK  plan-1  N7A   0.020
 FNK  plan-1  C8A   0.020
 FNK  plan-1  N9A   0.020
 FNK  plan-1  H8A   0.020
 FNK  plan-1  H2A   0.020
 FNK  plan-2  N5    0.020
 FNK  plan-2  C6    0.020
 FNK  plan-2  C7    0.020
 FNK  plan-2  C8    0.020
 FNK  plan-2  C9    0.020
 FNK  plan-2  N10   0.020
 FNK  plan-2  C5X   0.020
 FNK  plan-2  C7M   0.020
 FNK  plan-2  C8M   0.020
 FNK  plan-2  C9A   0.020
 FNK  plan-2  H6    0.020
 FNK  plan-2  H9    0.020
 FNK  plan-3  O     0.020
 FNK  plan-3  N5    0.020
 FNK  plan-3  CA    0.020
 FNK  plan-3  CB    0.020
 FNK  plan-3  C4X   0.020
 FNK  plan-3  C5X   0.020
 FNK  plan-4  C6A   0.020
 FNK  plan-4  N6A   0.020
 FNK  plan-4  HN6A  0.020
 FNK  plan-4  HN6B  0.020
 FNK  plan-5  N1    0.020
 FNK  plan-5  C2    0.020
 FNK  plan-5  O2    0.020
 FNK  plan-5  N3    0.020
 FNK  plan-5  C4    0.020
 FNK  plan-5  O4    0.020
 FNK  plan-5  C1'   0.020
 FNK  plan-5  C10   0.020
 FNK  plan-5  N10   0.020
 FNK  plan-5  C4X   0.020
 FNK  plan-5  C9A   0.020
 FNK  plan-5  HN1   0.020
 FNK  plan-5  HN3   0.020

