# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Sep 19 21:13:24 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-(6-hydroxy-7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentyl dihydrogen diphosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2N(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=NC(=O)NC(=O)C6=Nc2c(O)c1C
#
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
 6FA  6FA  "6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE"  ligand  87  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 OK (reasonable std)
;

data_comp_6FA
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
 6FA  N1    N  N     0  -0.548  27.6436  20.9694  18.7237
 6FA  C2    C  CR6   0   0.570  27.4345  21.7405  19.8238
 6FA  O2    O  O     0  -0.459  26.6004  21.4699  20.6641
 6FA  N3    N  NR16  0  -0.718  28.2137  22.8878  19.9954
 6FA  C4    C  CR6   0   0.544  29.1869  23.3447  19.1572
 6FA  O4    O  O     0  -0.421  29.8247  24.3523  19.3678
 6FA  C4A   C  CR6   0  -0.037  29.3809  22.4853  17.9698
 6FA  N5    N  N     0  -0.327  30.2716  22.8224  17.1007
 6FA  C5A   C  CR6   0   0.076  30.4557  22.0433  16.0226
 6FA  C6    C  CR6   0   0.281  31.4403  22.4247  15.0733
 6FA  O6    O  OH1   0  -0.586  32.1037  23.5484  15.3498
 6FA  C7    C  CR6   0  -0.071  31.6739  21.6624  13.9425
 6FA  C7M   C  CH3   0  -0.783  32.7194  22.1047  12.9577
 6FA  C8    C  CR6   0   0.096  30.9180  20.4856  13.7657
 6FA  C8M   C  CH3   0  -0.753  31.1499  19.6137  12.5687
 6FA  C9    C  CR16  0  -0.403  29.9563  20.0943  14.6832
 6FA  C9A   C  CR6   0   0.473  29.7024  20.8642  15.8143
 6FA  N10   N  NT    0  -0.572  28.7366  20.5506  16.7472
 6FA  C10   C  CR6   0   0.561  28.5499  21.3165  17.8541
 6FA  C1'   C  CH2   0  -0.372  27.8631  19.3898  16.5739
 6FA  C2'   C  CH1   0   0.042  28.3815  18.1622  17.3174
 6FA  O2'   O  OH1   0  -0.676  29.7176  17.9630  16.9366
 6FA  C3'   C  CH1   0  -0.014  27.4906  16.9471  16.9885
 6FA  O3'   O  OH1   0  -0.667  26.1322  17.2484  17.2171
 6FA  C4'   C  CH1   0  -0.009  27.8212  15.7378  17.8717
 6FA  O4'   O  OH1   0  -0.675  29.1859  15.4142  17.6868
 6FA  C5'   C  CH2   0  -0.182  26.9370  14.5593  17.4954
 6FA  O5'   O  O2    0  -0.584  27.3315  13.4344  18.2995
 6FA  P     P  P     0   1.491  27.2771  11.9396  17.7916
 6FA  O1P   O  O     0  -0.668  27.8027  10.9696  18.7600
 6FA  O2P   O  OH1   0  -0.725  25.7734  11.7892  17.3073
 6FA  O3P   O  O2    0  -0.705  28.0600  11.9635  16.3656
 6FA  PA    P  P     0   1.487  29.6422  11.9374  16.0236
 6FA  O1A   O  O     0  -0.666  29.9355  12.7611  14.8410
 6FA  O2A   O  OH1   0  -0.724  30.3377  12.2978  17.4005
 6FA  O5B   O  O2    0  -0.574  29.9753  10.3880  15.9161
 6FA  C5B   C  CH2   0  -0.208  29.5458   9.6261  14.7806
 6FA  C4B   C  CR15  0  -0.018  30.7641   8.9785  14.1384
 6FA  O4B   O  O     0  -0.486  30.2969   8.0495  13.1635
 6FA  C3B   C  CR15  0  -0.036  31.6820   9.9444  13.3965
 6FA  O3B   O  OH1   0  -0.662  32.9689   9.3840  13.3808
 6FA  C2B   C  CR15  0  -0.038  31.0532   9.9467  12.0063
 6FA  O2B   O  OH1   0  -0.651  31.9615  10.3804  11.0439
 6FA  C1B   C  CR15  0   0.192  30.6385   8.4749  11.8680
 6FA  N9A   N  NR5   0  -0.545  29.5245   8.2474  10.9854
 6FA  C8A   C  CR15  0   0.108  28.2925   8.8507  11.0201
 6FA  N7A   N  N     0  -0.444  27.4496   8.3546  10.1670
 6FA  C5X   C  CR56  0  -0.010  28.1494   7.3583   9.5347
 6FA  C6A   C  CR6   0   0.460  27.8020   6.4352   8.5314
 6FA  N6A   N  NH2   0  -0.816  26.5936   6.4003   7.9688
 6FA  N1A   N  N     0  -0.471  28.7339   5.5600   8.1368
 6FA  C2A   C  CR16  0   0.046  29.9367   5.5957   8.7031
 6FA  N3A   N  N     0  -0.455  30.3758   6.4064   9.6505
 6FA  C4X   C  CR56  0   0.492  29.4388   7.2695  10.0326
 6FA  HN3   H  HNR6  0   0.419  28.0299  23.4335  20.8287
 6FA  HO6   H  HOH1  0   0.492  32.7542  23.7464  14.6653
 6FA  HM71  H  HCH3  0   0.280  32.7882  21.4330  12.1077
 6FA  HM72  H  HCH3  0   0.261  32.5026  23.0973  12.5544
 6FA  HM73  H  HCH3  0   0.262  33.7142  22.1405  13.4096
 6FA  HM81  H  HCH3  0   0.264  30.5007  18.7408  12.5852
 6FA  HM82  H  HCH3  0   0.259  30.9593  20.1545  11.6403
 6FA  HM83  H  HCH3  0   0.259  32.1819  19.2619  12.5280
 6FA  H9    H  HCR6  0   0.275  29.4359  19.1672  14.5062
 6FA  H1'1  H  HCH2  0   0.304  26.8834  19.6656  16.9518
 6FA  H1'2  H  HCH2  0   0.290  27.7596  19.1945  15.5085
 6FA  H2'   H  HCH1  0   0.218  28.3002  18.3580  18.3972
 6FA  HO2'  H  HOH1  0   0.455  29.9703  17.0829  17.2518
 6FA  H3'   H  HCH1  0   0.240  27.6676  16.6732  15.9378
 6FA  HO3'  H  HOH1  0   0.466  25.7198  17.5036  16.3871
 6FA  H4'   H  HCH1  0   0.246  27.6312  16.0146  18.9176
 6FA  HO4'  H  HOH1  0   0.471  29.5144  14.9635  18.4714
 6FA  H5'1  H  HCH2  0   0.262  25.8892  14.7778  17.6931
 6FA  H5'2  H  HCH2  0   0.243  27.0544  14.3421  16.4301
 6FA  HOP2  H  HOH1  0   0.507  25.4976  10.8932  17.0655
 6FA  HOA2  H  HOH1  0   0.513  31.0054  12.9966  17.3434
 6FA  H51A  H  HCH2  0   0.277  28.8634   8.8540  15.1371
 6FA  H52A  H  HCH2  0   0.249  29.0022  10.2452  14.0615
 6FA  H4B   H  HCR5  0   0.271  31.3232   8.4372  14.9081
 6FA  H3B   H  HCR5  0   0.259  31.6808  10.9469  13.8385
 6FA  HO3A  H  HOH1  0   0.454  33.5226   9.9011  12.7857
 6FA  H2B   H  HCR5  0   0.249  30.1592  10.5838  12.0319
 6FA  HO2A  H  HOH1  0   0.466  31.5017  10.5128  10.2087
 6FA  H1B   H  HCR5  0   0.262  31.4710   7.8876  11.4686
 6FA  H8A   H  HCR5  0   0.302  28.0717   9.6549  11.7065
 6FA  H61A  H  HNH2  0   0.403  26.3778   5.7065   7.2738
 6FA  H62A  H  HNH2  0   0.411  25.8644   7.0258   8.2634
 6FA  H2A   H  HCR6  0   0.250  30.6456   4.8598   8.3383

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
 6FA  N1   C2    single    1.360  0.020  1.360
 6FA  N1   C10   double    1.303  0.020  1.303
 6FA  C2   O2    double    1.214  0.020  1.214
 6FA  C2   N3    single    1.397  0.020  1.397
 6FA  N3   C4    single    1.363  0.020  1.363
 6FA  N3   HN3   single    0.860  0.020  1.020
 6FA  C4   O4    double    1.211  0.020  1.211
 6FA  C4   C4A   single    1.479  0.020  1.479
 6FA  C4A  N5    double    1.289  0.020  1.289
 6FA  C4A  C10   single    1.439  0.020  1.439
 6FA  N5   C5A   single    1.343  0.020  1.343
 6FA  C5A  C6    aromatic  1.420  0.020  1.420
 6FA  C5A  C9A   aromatic  1.415  0.020  1.415
 6FA  C6   O6    single    1.334  0.020  1.334
 6FA  C6   C7    aromatic  1.384  0.020  1.384
 6FA  O6   HO6   single    0.850  0.020  0.980
 6FA  C7   C7M   single    1.503  0.020  1.503
 6FA  C7   C8    aromatic  1.410  0.020  1.410
 6FA  C7M  HM71  single    0.970  0.020  1.090
 6FA  C7M  HM72  single    0.970  0.020  1.090
 6FA  C7M  HM73  single    0.970  0.020  1.090
 6FA  C8   C8M   single    1.499  0.020  1.499
 6FA  C8   C9    aromatic  1.386  0.020  1.386
 6FA  C8M  HM81  single    0.970  0.020  1.090
 6FA  C8M  HM82  single    0.970  0.020  1.090
 6FA  C8M  HM83  single    0.970  0.020  1.090
 6FA  C9   C9A   aromatic  1.392  0.020  1.392
 6FA  C9   H9    single    0.930  0.020  1.080
 6FA  C9A  N10   single    1.379  0.020  1.379
 6FA  N10  C10   single    1.359  0.020  1.359
 6FA  N10  C1'   single    1.463  0.020  1.463
 6FA  C1'  C2'   single    1.526  0.020  1.526
 6FA  C1'  H1'1  single    0.970  0.020  1.090
 6FA  C1'  H1'2  single    0.970  0.020  1.090
 6FA  C2'  O2'   single    1.403  0.020  1.403
 6FA  C2'  C3'   single    1.542  0.020  1.542
 6FA  C2'  H2'   single    0.970  0.020  1.090
 6FA  O2'  HO2'  single    0.850  0.020  0.980
 6FA  C3'  O3'   single    1.410  0.020  1.410
 6FA  C3'  C4'   single    1.534  0.020  1.534
 6FA  C3'  H3'   single    0.970  0.020  1.090
 6FA  O3'  HO3'  single    0.850  0.020  0.980
 6FA  C4'  O4'   single    1.415  0.020  1.415
 6FA  C4'  C5'   single    1.521  0.020  1.521
 6FA  C4'  H4'   single    0.970  0.020  1.090
 6FA  O4'  HO4'  single    0.850  0.020  0.980
 6FA  C5'  O5'   single    1.438  0.020  1.438
 6FA  C5'  H5'1  single    0.970  0.020  1.090
 6FA  C5'  H5'2  single    0.970  0.020  1.090
 6FA  O5'  P     single    1.580  0.020  1.580
 6FA  P    O1P   double    1.468  0.020  1.468
 6FA  P    O2P   single    1.587  0.020  1.587
 6FA  P    O3P   single    1.627  0.020  1.627
 6FA  O2P  HOP2  single    0.850  0.020  0.980
 6FA  O3P  PA    single    1.619  0.020  1.619
 6FA  PA   O1A   double    1.471  0.020  1.471
 6FA  PA   O2A   single    1.584  0.020  1.584
 6FA  PA   O5B   single    1.588  0.020  1.588
 6FA  O2A  HOA2  single    0.850  0.020  0.980
 6FA  O5B  C5B   single    1.433  0.020  1.433
 6FA  C5B  C4B   single    1.522  0.020  1.522
 6FA  C5B  H51A  single    0.970  0.020  1.090
 6FA  C5B  H52A  single    0.970  0.020  1.090
 6FA  C4B  O4B   single    1.425  0.020  1.425
 6FA  C4B  C3B   single    1.525  0.020  1.525
 6FA  C4B  H4B   single    0.970  0.020  1.090
 6FA  O4B  C1B   single    1.406  0.020  1.406
 6FA  C3B  O3B   single    1.404  0.020  1.404
 6FA  C3B  C2B   single    1.526  0.020  1.526
 6FA  C3B  H3B   single    0.970  0.020  1.090
 6FA  O3B  HO3A  single    0.850  0.020  0.980
 6FA  C2B  O2B   single    1.393  0.020  1.393
 6FA  C2B  C1B   single    1.535  0.020  1.535
 6FA  C2B  H2B   single    0.970  0.020  1.090
 6FA  O2B  HO2A  single    0.850  0.020  0.980
 6FA  C1B  N9A   single    1.439  0.020  1.439
 6FA  C1B  H1B   single    0.970  0.020  1.090
 6FA  N9A  C8A   aromatic  1.372  0.020  1.372
 6FA  N9A  C4X   aromatic  1.368  0.020  1.368
 6FA  C8A  N7A   aromatic  1.298  0.020  1.298
 6FA  C8A  H8A   single    0.930  0.020  1.080
 6FA  N7A  C5X   aromatic  1.372  0.020  1.372
 6FA  C5X  C6A   aromatic  1.407  0.020  1.407
 6FA  C5X  C4X   aromatic  1.385  0.020  1.385
 6FA  C6A  N6A   single    1.333  0.020  1.333
 6FA  C6A  N1A   aromatic  1.338  0.020  1.338
 6FA  N6A  H61A  single    0.860  0.020  1.020
 6FA  N6A  H62A  single    0.860  0.020  1.020
 6FA  N1A  C2A   aromatic  1.330  0.020  1.330
 6FA  C2A  N3A   aromatic  1.322  0.020  1.322
 6FA  C2A  H2A   single    0.930  0.020  1.080
 6FA  N3A  C4X   aromatic  1.330  0.020  1.330

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
 6FA  C10   N1   C2    119.73  3.000
 6FA  N3    C2   O2    118.75  3.000
 6FA  N3    C2   N1    118.63  3.000
 6FA  O2    C2   N1    122.62  3.000
 6FA  HN3   N3   C4    117.05  3.000
 6FA  HN3   N3   C2    116.25  3.000
 6FA  C4    N3   C2    126.71  3.000
 6FA  C4A   C4   O4    123.66  3.000
 6FA  C4A   C4   N3    113.12  3.000
 6FA  O4    C4   N3    123.22  3.000
 6FA  C10   C4A  N5    123.86  3.000
 6FA  C10   C4A  C4    117.45  3.000
 6FA  N5    C4A  C4    118.69  3.000
 6FA  C5A   N5   C4A   118.96  3.000
 6FA  C9A   C5A  C6    119.65  3.000
 6FA  C9A   C5A  N5    121.92  3.000
 6FA  C6    C5A  N5    118.42  3.000
 6FA  C7    C6   O6    123.34  3.000
 6FA  C7    C6   C5A   121.03  3.000
 6FA  O6    C6   C5A   115.63  3.000
 6FA  HO6   O6   C6    111.17  3.000
 6FA  C8    C7   C7M   122.44  3.000
 6FA  C8    C7   C6    118.16  3.000
 6FA  C7M   C7   C6    119.40  3.000
 6FA  HM73  C7M  HM72  107.65  3.000
 6FA  HM73  C7M  HM71  106.64  3.000
 6FA  HM72  C7M  HM71  106.59  3.000
 6FA  HM73  C7M  C7    111.83  3.000
 6FA  HM72  C7M  C7    111.78  3.000
 6FA  HM71  C7M  C7    112.03  3.000
 6FA  C9    C8   C8M   118.16  3.000
 6FA  C9    C8   C7    121.66  3.000
 6FA  C8M   C8   C7    120.18  3.000
 6FA  HM83  C8M  HM82  107.05  3.000
 6FA  HM83  C8M  HM81  107.84  3.000
 6FA  HM82  C8M  HM81  107.84  3.000
 6FA  HM83  C8M  C8    111.33  3.000
 6FA  HM82  C8M  C8    111.35  3.000
 6FA  HM81  C8M  C8    111.24  3.000
 6FA  H9    C9   C9A   121.42  3.000
 6FA  H9    C9   C8    117.99  3.000
 6FA  C9A   C9   C8    120.57  3.000
 6FA  N10   C9A  C9    123.49  3.000
 6FA  N10   C9A  C5A   117.57  3.000
 6FA  C9    C9A  C5A   118.93  3.000
 6FA  C1'   N10  C10   117.49  3.000
 6FA  C1'   N10  C9A   121.23  3.000
 6FA  C10   N10  C9A   121.27  3.000
 6FA  N10   C10  C4A   116.36  3.000
 6FA  N10   C10  N1    119.27  3.000
 6FA  C4A   C10  N1    124.36  3.000
 6FA  H1'2  C1'  H1'1  107.49  3.000
 6FA  H1'2  C1'  C2'   111.40  3.000
 6FA  H1'1  C1'  C2'   109.96  3.000
 6FA  H1'2  C1'  N10   108.37  3.000
 6FA  H1'1  C1'  N10   107.22  3.000
 6FA  C2'   C1'  N10   112.19  3.000
 6FA  H2'   C2'  C3'   107.86  3.000
 6FA  H2'   C2'  O2'   111.22  3.000
 6FA  C3'   C2'  O2'   112.35  3.000
 6FA  H2'   C2'  C1'   108.05  3.000
 6FA  C3'   C2'  C1'   109.49  3.000
 6FA  O2'   C2'  C1'   107.78  3.000
 6FA  HO2'  O2'  C2'   106.80  3.000
 6FA  H3'   C3'  C4'   108.60  3.000
 6FA  H3'   C3'  O3'   111.29  3.000
 6FA  C4'   C3'  O3'   106.43  3.000
 6FA  H3'   C3'  C2'   107.87  3.000
 6FA  C4'   C3'  C2'   111.95  3.000
 6FA  O3'   C3'  C2'   110.71  3.000
 6FA  HO3'  O3'  C3'   109.27  3.000
 6FA  H4'   C4'  C5'   109.28  3.000
 6FA  H4'   C4'  O4'   110.42  3.000
 6FA  C5'   C4'  O4'   110.57  3.000
 6FA  H4'   C4'  C3'   108.20  3.000
 6FA  C5'   C4'  C3'   110.08  3.000
 6FA  O4'   C4'  C3'   108.25  3.000
 6FA  HO4'  O4'  C4'   109.25  3.000
 6FA  H5'2  C5'  H5'1  108.67  3.000
 6FA  H5'2  C5'  O5'   111.10  3.000
 6FA  H5'1  C5'  O5'   108.64  3.000
 6FA  H5'2  C5'  C4'   109.42  3.000
 6FA  H5'1  C5'  C4'   111.05  3.000
 6FA  O5'   C5'  C4'   107.96  3.000
 6FA  P     O5'  C5'   123.44  3.000
 6FA  O3P   P    O2P   100.95  3.000
 6FA  O3P   P    O1P   114.55  3.000
 6FA  O2P   P    O1P   118.55  3.000
 6FA  O3P   P    O5'   104.56  3.000
 6FA  O2P   P    O5'   102.74  3.000
 6FA  O1P   P    O5'   113.63  3.000
 6FA  HOP2  O2P  P     115.72  3.000
 6FA  PA    O3P  P     130.93  3.000
 6FA  O5B   PA   O2A   100.88  3.000
 6FA  O5B   PA   O1A   116.75  3.000
 6FA  O2A   PA   O1A   118.94  3.000
 6FA  O5B   PA   O3P   103.59  3.000
 6FA  O2A   PA   O3P   103.99  3.000
 6FA  O1A   PA   O3P   110.84  3.000
 6FA  HOA2  O2A  PA    114.57  3.000
 6FA  C5B   O5B  PA    120.62  3.000
 6FA  H52A  C5B  H51A  107.74  3.000
 6FA  H52A  C5B  C4B   111.19  3.000
 6FA  H51A  C5B  C4B   109.73  3.000
 6FA  H52A  C5B  O5B   111.66  3.000
 6FA  H51A  C5B  O5B   107.75  3.000
 6FA  C4B   C5B  O5B   108.70  3.000
 6FA  H4B   C4B  C3B   110.36  3.000
 6FA  H4B   C4B  O4B   109.03  3.000
 6FA  C3B   C4B  O4B   106.10  3.000
 6FA  H4B   C4B  C5B   108.82  3.000
 6FA  C3B   C4B  C5B   114.68  3.000
 6FA  O4B   C4B  C5B   107.67  3.000
 6FA  C1B   O4B  C4B   110.70  3.000
 6FA  H3B   C3B  C2B   111.45  3.000
 6FA  H3B   C3B  O3B   111.77  3.000
 6FA  C2B   C3B  O3B   111.61  3.000
 6FA  H3B   C3B  C4B   112.49  3.000
 6FA  C2B   C3B  C4B   101.31  3.000
 6FA  O3B   C3B  C4B   107.72  3.000
 6FA  HO3A  O3B  C3B   108.63  3.000
 6FA  H2B   C2B  C1B   109.78  3.000
 6FA  H2B   C2B  O2B   111.49  3.000
 6FA  C1B   C2B  O2B   114.36  3.000
 6FA  H2B   C2B  C3B   108.37  3.000
 6FA  C1B   C2B  C3B   101.07  3.000
 6FA  O2B   C2B  C3B   111.18  3.000
 6FA  HO2A  O2B  C2B   109.32  3.000
 6FA  H1B   C1B  N9A   106.27  3.000
 6FA  H1B   C1B  C2B   109.99  3.000
 6FA  N9A   C1B  C2B   114.57  3.000
 6FA  H1B   C1B  O4B   111.03  3.000
 6FA  N9A   C1B  O4B   109.22  3.000
 6FA  C2B   C1B  O4B   105.83  3.000
 6FA  C4X   N9A  C8A   106.00  3.000
 6FA  C4X   N9A  C1B   126.06  3.000
 6FA  C8A   N9A  C1B   127.58  3.000
 6FA  H8A   C8A  N7A   124.72  3.000
 6FA  H8A   C8A  N9A   121.80  3.000
 6FA  N7A   C8A  N9A   113.48  3.000
 6FA  C5X   N7A  C8A   104.44  3.000
 6FA  C4X   C5X  C6A   116.37  3.000
 6FA  C4X   C5X  N7A   110.84  3.000
 6FA  C6A   C5X  N7A   132.79  3.000
 6FA  N1A   C6A  N6A   119.32  3.000
 6FA  N1A   C6A  C5X   117.88  3.000
 6FA  N6A   C6A  C5X   122.81  3.000
 6FA  H62A  N6A  H61A  118.45  3.000
 6FA  H62A  N6A  C6A   121.17  3.000
 6FA  H61A  N6A  C6A   120.28  3.000
 6FA  C2A   N1A  C6A   119.13  3.000
 6FA  H2A   C2A  N3A   116.10  3.000
 6FA  H2A   C2A  N1A   115.44  3.000
 6FA  N3A   C2A  N1A   128.46  3.000
 6FA  C4X   N3A  C2A   111.70  3.000
 6FA  N3A   C4X  C5X   126.46  3.000
 6FA  N3A   C4X  N9A   128.30  3.000
 6FA  C5X   C4X  N9A   105.24  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
 6FA  CONST_01  C8    C7   C6   C5A     0.00   0.0  0
 6FA  CONST_02  C8    C9   C9A  C5A     0.00   0.0  0
 6FA  CONST_03  C9    C9A  C5A  C6      0.00   0.0  0
 6FA  CONST_04  C9    C8   C7   C6      0.00   0.0  0
 6FA  CONST_05  C9A   C5A  C6   C7      0.00   0.0  0
 6FA  CONST_06  C9A   C9   C8   C7      0.00   0.0  0
 6FA  CONST_07  C5X   N7A  C8A  N9A     0.00   0.0  0
 6FA  CONST_08  N7A   C5X  C4X  N9A     0.00   0.0  0
 6FA  CONST_09  C6A   C5X  C4X  N9A   180.00   0.0  0
 6FA  CONST_10  C2A   N3A  C4X  N9A   180.00   0.0  0
 6FA  CONST_11  C5X   C4X  N9A  C8A     0.00   0.0  0
 6FA  CONST_12  N3A   C4X  N9A  C8A   180.00   0.0  0
 6FA  CONST_13  C6A   C5X  N7A  C8A   180.00   0.0  0
 6FA  CONST_14  C4X   C5X  N7A  C8A     0.00   0.0  0
 6FA  CONST_15  C4X   N9A  C8A  N7A     0.00   0.0  0
 6FA  CONST_16  N1A   C6A  C5X  N7A   180.00   0.0  0
 6FA  CONST_17  N3A   C4X  C5X  N7A   180.00   0.0  0
 6FA  CONST_18  C2A   N1A  C6A  C5X     0.00   0.0  0
 6FA  CONST_19  C2A   N3A  C4X  C5X     0.00   0.0  0
 6FA  CONST_20  N3A   C4X  C5X  C6A     0.00   0.0  0
 6FA  CONST_21  N3A   C2A  N1A  C6A     0.00   0.0  0
 6FA  CONST_22  C4X   C5X  C6A  N1A     0.00   0.0  0
 6FA  CONST_23  C4X   N3A  C2A  N1A     0.00   0.0  0
 6FA  CONST_24  N7A   C8A  N9A  C1B   180.00   0.0  0
 6FA  CONST_25  C5X   C4X  N9A  C1B   180.00   0.0  0
 6FA  CONST_26  N3A   C4X  N9A  C1B     0.00   0.0  0
 6FA  CONST_27  C4    N3   C2   N1      0.00   0.0  0
 6FA  CONST_28  C9A   N10  C10  N1    180.00   0.0  0
 6FA  CONST_29  C4A   C10  N1   C2      0.00   0.0  0
 6FA  CONST_30  N10   C10  N1   C2    180.00   0.0  0
 6FA  CONST_31  C10   N1   C2   N3      0.00   0.0  0
 6FA  CONST_32  C9A   N10  C10  C4A     0.00   0.0  0
 6FA  CONST_33  O6    C6   C5A  N5      0.00   0.0  0
 6FA  CONST_34  C7M   C7   C6   C5A   180.00   0.0  0
 6FA  CONST_35  C8M   C8   C7   C6    180.00   0.0  0
 6FA  CONST_36  C9A   C5A  C6   O6    180.00   0.0  0
 6FA  CONST_37  C8    C7   C6   O6    180.00   0.0  0
 6FA  CONST_38  C9    C8   C7   C7M   180.00   0.0  0
 6FA  CONST_39  C9A   C9   C8   C8M   180.00   0.0  0
 6FA  CONST_40  N6A   C6A  C5X  N7A     0.00   0.0  0
 6FA  CONST_41  C4X   C5X  C6A  N6A   180.00   0.0  0
 6FA  CONST_42  C2A   N1A  C6A  N6A   180.00   0.0  0
 6FA  CONST_43  C1'   N10  C10  N1      0.00   0.0  0
 6FA  CONST_44  C10   N1   C2   O2    180.00   0.0  0
 6FA  CONST_45  C4    N3   C2   O2    180.00   0.0  0
 6FA  CONST_46  C1'   N10  C10  C4A   180.00   0.0  0
 6FA  CONST_47  H9    C9   C9A  C5A   180.00   0.0  0
 6FA  CONST_48  H9    C9   C8   C7    180.00   0.0  0
 6FA  CONST_49  H9    C9   C9A  N10     0.00   0.0  0
 6FA  CONST_50  H8A   C8A  N9A  C1B     0.00   0.0  0
 6FA  CONST_51  H8A   C8A  N7A  C5X   180.00   0.0  0
 6FA  CONST_52  H2A   C2A  N1A  C6A   180.00   0.0  0
 6FA  CONST_53  H8A   C8A  N9A  C4X   180.00   0.0  0
 6FA  CONST_54  H2A   C2A  N3A  C4X   180.00   0.0  0
 6FA  CONST_55  HN3   N3   C2   N1    180.00   0.0  0
 6FA  CONST_56  H61A  N6A  C6A  C5X   180.00   0.0  0
 6FA  CONST_57  H62A  N6A  C6A  C5X     0.00   0.0  0
 6FA  CONST_58  H61A  N6A  C6A  N1A     0.00   0.0  0
 6FA  CONST_59  H62A  N6A  C6A  N1A   180.00   0.0  0
 6FA  CONST_60  HN3   N3   C2   O2      0.00   0.0  0
 6FA  Var_01    C5A   N5   C4A  C4    179.77   0.0  0
 6FA  Var_02    C10   C4A  N5   C5A    -0.54   0.0  0
 6FA  Var_03    O4    C4   N3   C2    179.90  30.0  1
 6FA  Var_04    N5    C4A  C4   O4     -0.38  30.0  1
 6FA  Var_05    C10   C4A  C4   O4    179.91  30.0  1
 6FA  Var_06    C2'   C1'  N10  C9A    95.71  30.0  3
 6FA  Var_07    C2'   C1'  N10  C10   -85.03  30.0  3
 6FA  Var_08    HN3   N3   C4   O4      0.10  30.0  1
 6FA  Var_09    HM71  C7M  C7   C6   -178.75  30.0  2
 6FA  Var_10    HM72  C7M  C7   C6    -59.19  30.0  2
 6FA  Var_11    HM73  C7M  C7   C6     61.59  30.0  2
 6FA  Var_12    HM81  C8M  C8   C7    179.18  30.0  2
 6FA  Var_13    HM82  C8M  C8   C7    -60.51  30.0  2
 6FA  Var_14    HM83  C8M  C8   C7     58.88  30.0  2
 6FA  Var_15    HM71  C7M  C7   C8      1.67  30.0  2
 6FA  Var_16    HM72  C7M  C7   C8    121.22  30.0  2
 6FA  Var_17    HM73  C7M  C7   C8   -117.99  30.0  2
 6FA  Var_18    HM81  C8M  C8   C9     -0.34  30.0  2
 6FA  Var_19    HM82  C8M  C8   C9    119.98  30.0  2
 6FA  Var_20    HM83  C8M  C8   C9   -120.64  30.0  2
 6FA  Var_21    H1'1  C1'  N10  C9A  -143.46  30.0  3
 6FA  Var_22    H1'2  C1'  N10  C9A   -27.71  30.0  3
 6FA  Var_23    H1'1  C1'  N10  C10    35.80  30.0  3
 6FA  Var_24    H1'2  C1'  N10  C10   151.55  30.0  3
 6FA  Var_25    C4B   C5B  O5B  PA    123.36  30.0  3
 6FA  Var_26    P     O5'  C5'  C4'  -146.64  30.0  3
 6FA  Var_27    O1P   P    O5'  C5'   176.63  30.0  3
 6FA  Var_28    O2P   P    O5'  C5'   -54.04  30.0  3
 6FA  Var_29    O3P   P    O5'  C5'    51.02  30.0  3
 6FA  Var_30    PA    O3P  P    O5'    80.93  30.0  3
 6FA  Var_31    O1A   PA   O3P  P    -144.65  30.0  3
 6FA  Var_32    O2A   PA   O3P  P     -15.71  30.0  3
 6FA  Var_33    O5B   PA   O3P  P      89.38  30.0  3
 6FA  Var_34    PA    O3P  P    O1P   -44.09  30.0  3
 6FA  Var_35    PA    O3P  P    O2P  -172.67  30.0  3
 6FA  Var_36    C5B   O5B  PA   O3P    73.57  30.0  3
 6FA  Var_37    C5B   O5B  PA   O1A   -48.54  30.0  3
 6FA  Var_38    C5B   O5B  PA   O2A  -178.98  30.0  3
 6FA  Var_39    H5'1  C5'  O5'  P      92.83  30.0  2
 6FA  Var_40    H5'2  C5'  O5'  P     -26.66  30.0  2
 6FA  Var_41    H51A  C5B  O5B  PA   -117.79  30.0  3
 6FA  Var_42    H52A  C5B  O5B  PA      0.34  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
 6FA  chir_01  C2'  C1'  O2'  C3'  positiv
 6FA  chir_02  C3'  O3'  C2'  C4'  negativ
 6FA  chir_03  C4'  O4'  C3'  C5'  negativ
 6FA  chir_06  C4B  C5B  O4B  C3B  negativ
 6FA  chir_07  C3B  O3B  C4B  C2B  positiv
 6FA  chir_08  C2B  O2B  C3B  C1B  positiv
 6FA  chir_09  C1B  O4B  N9A  C2B  negativ
 6FA  chir_10  P    O1P  O2P  O3P  both
 6FA  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
 6FA  plan-1  C1B   0.020
 6FA  plan-1  N9A   0.020
 6FA  plan-1  C8A   0.020
 6FA  plan-1  N7A   0.020
 6FA  plan-1  C5X   0.020
 6FA  plan-1  C6A   0.020
 6FA  plan-1  N6A   0.020
 6FA  plan-1  N1A   0.020
 6FA  plan-1  C2A   0.020
 6FA  plan-1  N3A   0.020
 6FA  plan-1  C4X   0.020
 6FA  plan-1  H8A   0.020
 6FA  plan-1  H2A   0.020
 6FA  plan-2  C6A   0.020
 6FA  plan-2  N6A   0.020
 6FA  plan-2  H61A  0.020
 6FA  plan-2  H62A  0.020
 6FA  plan-3  N3    0.020
 6FA  plan-3  C4    0.020
 6FA  plan-3  O4    0.020
 6FA  plan-3  C4A   0.020
 6FA  plan-4  N1    0.020
 6FA  plan-4  C2    0.020
 6FA  plan-4  O2    0.020
 6FA  plan-4  N3    0.020
 6FA  plan-4  C4    0.020
 6FA  plan-4  C4A   0.020
 6FA  plan-4  N5    0.020
 6FA  plan-4  C5A   0.020
 6FA  plan-4  C6    0.020
 6FA  plan-4  O6    0.020
 6FA  plan-4  C7    0.020
 6FA  plan-4  C7M   0.020
 6FA  plan-4  C8    0.020
 6FA  plan-4  C8M   0.020
 6FA  plan-4  C9    0.020
 6FA  plan-4  C9A   0.020
 6FA  plan-4  N10   0.020
 6FA  plan-4  C10   0.020
 6FA  plan-4  C1'   0.020
 6FA  plan-4  HN3   0.020
 6FA  plan-4  H9    0.020

