# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 13 13:09:22 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-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[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=C3C(=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
 FAD  FAD  '[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)'  ligand  84  53  .  2016-08-05  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FAD
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
 FAD  PA    P  P      0   1.401  21.6202   0.5582  23.4658
 FAD  O1A   O  O      0  -0.784  21.4213  -0.6926  22.6461
 FAD  O2A   O  OP    -1  -0.767  20.5605   1.6090  23.5440
 FAD  O5B   O  O2     0  -0.609  21.9896   0.0021  24.9575
 FAD  C5B   C  CH2    0  -0.182  22.1718   0.9100  26.0240
 FAD  C4B   C  CH1    0  -0.019  21.1857   0.5772  27.1367
 FAD  O4B   O  O2     0  -0.493  21.4905   1.3950  28.2719
 FAD  C3B   C  CH1    0  -0.044  19.7268   0.8575  26.7932
 FAD  O3B   O  OH1    0  -0.668  18.9241  -0.0041  27.5645
 FAD  C2B   C  CH1    0  -0.031  19.5887   2.3029  27.2554
 FAD  O2B   O  OH1    0  -0.654  18.2546   2.6524  27.4565
 FAD  C1B   C  CH1    0   0.197  20.4309   2.2728  28.5364
 FAD  N9A   N  N      0  -0.542  20.9585   3.5553  28.9245
 FAD  C8A   C  C1     0   0.107  21.8196   4.3471  28.2119
 FAD  N7A   N  N      0  -0.447  22.1257   5.4539  28.8195
 FAD  C5A   C  C      0  -0.010  21.4304   5.3981  30.0006
 FAD  C6A   C  C      0   0.458  21.3257   6.2794  31.0924
 FAD  N6A   N  NH2    0  -0.816  21.9763   7.4428  31.1469
 FAD  N1A   N  N      0  -0.472  20.5430   5.9189  32.1158
 FAD  C2A   C  C1     0   0.045  19.9034   4.7536  32.0625
 FAD  N3A   N  N      0  -0.454  19.9198   3.8495  31.0990
 FAD  C4A   C  C      0   0.487  20.7009   4.2229  30.0881
 FAD  N1    N  N      0  -0.547  20.9719  -2.2711  14.5557
 FAD  C2    C  CR6    0   0.569  21.1759  -3.4298  13.8772
 FAD  O2    O  O      0  -0.459  22.2626  -3.9685  13.8103
 FAD  N3    N  NR16   0  -0.718  20.0895  -4.0296  13.2319
 FAD  C4    C  CR6    0   0.546  18.8101  -3.5638  13.1886
 FAD  O4    O  O      0  -0.419  17.9123  -4.1337  12.6099
 FAD  C4X   C  CR66   0  -0.038  18.6300  -2.2888  13.9197
 FAD  N5    N  N      0  -0.349  17.4616  -1.7458  13.9264
 FAD  C5X   C  CR66   0   0.177  17.2922  -0.5862  14.5965
 FAD  C6    C  CR16   0  -0.362  16.0161   0.0048  14.5970
 FAD  C7    C  CR6    0   0.076  15.7663   1.1761  15.2615
 FAD  C7M   C  CH3    0  -0.736  14.4044   1.7991  15.2500
 FAD  C8    C  CR6    0   0.090  16.8338   1.7862  15.9719
 FAD  C8M   C  CH3    0  -0.736  16.5881   3.0506  16.7331
 FAD  C9    C  CR16   0  -0.366  18.0919   1.2191  15.9815
 FAD  C9A   C  CR66   0   0.448  18.3558   0.0318  15.2889
 FAD  N10   N  NR6    0  -0.564  19.5990  -0.5583  15.2346
 FAD  C10   C  CR66   0   0.563  19.7853  -1.7306  14.5744
 FAD  C1'   C  CH2    0  -0.360  20.7663   0.0568  15.8704
 FAD  C2'   C  CH1    0   0.058  21.0105  -0.4960  17.2741
 FAD  O2'   O  OH1    0  -0.692  19.8029  -0.4300  17.9828
 FAD  C3'   C  CH1    0  -0.022  22.1420   0.3035  17.9461
 FAD  O3'   O  OH1    0  -0.671  23.2760   0.2007  17.1114
 FAD  C4'   C  CH1    0   0.019  22.4743  -0.2319  19.3497
 FAD  O4'   O  OH1    0  -0.741  21.2849  -0.1965  20.1023
 FAD  C5'   C  CH2    0  -0.172  23.5808   0.5859  20.0021
 FAD  O5'   O  O2     0  -0.622  24.0245  -0.0918  21.1629
 FAD  P     P  P      0   1.356  24.4479   0.7275  22.5157
 FAD  O1P   O  O      0  -0.783  24.9306  -0.3020  23.4818
 FAD  O2P   O  OP    -1  -0.784  25.2539   1.9346  22.1590
 FAD  O3P   O  O2     0  -0.749  22.9839   1.3320  23.0112
 FAD  H51A  H  HCH2   0   0.239  23.1905   0.8059  26.4083
 FAD  H52A  H  HCH2   0   0.216  22.0523   1.9519  25.7096
 FAD  H4B   H  HCH1   0   0.255  21.3108  -0.4735  27.4177
 FAD  H3B   H  HCH1   0   0.261  19.5261   0.7537  25.7226
 FAD  HO3A  H  HOH1   0   0.451  18.0030   0.2512  27.4462
 FAD  H2B   H  HCH1   0   0.243  20.0708   2.9557  26.5146
 FAD  HO2A  H  HOH1   0   0.464  18.1883   3.6064  27.5654
 FAD  H1B   H  HCH1   0   0.255  19.8197   1.9281  29.3773
 FAD  H8A   H  H      0   0.302  22.1940   4.0473  27.2437
 FAD  H61A  H  HNH2   0   0.402  21.8328   8.0666  31.9224
 FAD  H62A  H  HNH2   0   0.410  22.5273   7.7658  30.3710
 FAD  H2A   H  H      0   0.249  19.2873   4.5210  32.9248
 FAD  HM71  H  HCH3   0   0.251  14.4308   2.8057  14.8287
 FAD  HM72  H  HCH3   0   0.259  13.7071   1.2073  14.6597
 FAD  HM73  H  HCH3   0   0.251  13.9981   1.8894  16.2591
 FAD  HM81  H  HCH3   0   0.261  17.4878   3.3968  17.2374
 FAD  HM82  H  HCH3   0   0.257  16.2418   3.8473  16.0720
 FAD  HM83  H  HCH3   0   0.257  15.8106   2.9080  17.4861
 FAD  H9    H  HCR6   0   0.280  18.8612   1.7061  16.5598
 FAD  H1'1  H  HCH2   0   0.303  21.6225  -0.1394  15.2335
 FAD  H1'2  H  HCH2   0   0.283  20.6156   1.1339  15.8947
 FAD  H2'   H  HCH1   0   0.208  21.3538  -1.5379  17.1763
 FAD  HO2'  H  HOH1   0   0.456  20.0443  -0.4486  18.9285
 FAD  H3'   H  HCH1   0   0.225  21.8099   1.3484  18.0405
 FAD  HO3'  H  HOH1   0   0.461  23.7181   1.0525  17.0708
 FAD  H4'   H  HCH1   0   0.197  22.8391  -1.2655  19.2302
 FAD  HO4'  H  HOH1   0   0.479  21.4137  -0.4574  21.0572
 FAD  H5'1  H  HCH2   0   0.211  24.4199   0.7053  19.3114
 FAD  H5'2  H  HCH2   0   0.206  23.1953   1.5875  20.2250
 FAD  HN3   H  HNR6   0   0.419  20.2817  -4.8962  12.7436
 FAD  H6    H  HCR6   0   0.271  15.2310  -0.5026  14.0498

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
 FAD  PA   O1A   deloc     1.509  0.020  1.509
 FAD  PA   O2A   deloc     1.494  0.020  1.494
 FAD  PA   O5B   single    1.634  0.020  1.634
 FAD  PA   O3P   single    1.633  0.020  1.633
 FAD  O5B  C5B   single    1.412  0.020  1.412
 FAD  C5B  C4B   single    1.524  0.020  1.524
 FAD  C5B  H51A  single    0.970  0.020  1.090
 FAD  C5B  H52A  single    0.970  0.020  1.090
 FAD  C4B  O4B   single    1.432  0.020  1.432
 FAD  C4B  C3B   single    1.525  0.020  1.525
 FAD  C4B  H4B   single    0.970  0.020  1.090
 FAD  O4B  C1B   single    1.401  0.020  1.401
 FAD  C3B  O3B   single    1.408  0.020  1.408
 FAD  C3B  C2B   single    1.524  0.020  1.524
 FAD  C3B  H3B   single    0.970  0.020  1.090
 FAD  O3B  HO3A  single    0.850  0.020  0.980
 FAD  C2B  O2B   single    1.394  0.020  1.394
 FAD  C2B  C1B   single    1.533  0.020  1.533
 FAD  C2B  H2B   single    0.970  0.020  1.090
 FAD  O2B  HO2A  single    0.850  0.020  0.980
 FAD  C1B  N9A   single    1.440  0.020  1.440
 FAD  C1B  H1B   single    0.970  0.020  1.090
 FAD  N9A  C8A   aromatic  1.370  0.020  1.370
 FAD  N9A  C4A   aromatic  1.366  0.020  1.366
 FAD  C8A  N7A   aromatic  1.299  0.020  1.299
 FAD  C8A  H8A   single    0.930  0.020  1.080
 FAD  N7A  C5A   aromatic  1.372  0.020  1.372
 FAD  C5A  C6A   aromatic  1.407  0.020  1.407
 FAD  C5A  C4A   aromatic  1.386  0.020  1.386
 FAD  C6A  N6A   single    1.334  0.020  1.334
 FAD  C6A  N1A   aromatic  1.338  0.020  1.338
 FAD  N6A  H61A  single    0.860  0.020  1.020
 FAD  N6A  H62A  single    0.860  0.020  1.020
 FAD  N1A  C2A   aromatic  1.330  0.020  1.330
 FAD  C2A  N3A   aromatic  1.321  0.020  1.321
 FAD  C2A  H2A   single    0.930  0.020  1.080
 FAD  N3A  C4A   aromatic  1.331  0.020  1.331
 FAD  N1   C2    single    1.358  0.020  1.358
 FAD  N1   C10   double    1.304  0.020  1.304
 FAD  C2   O2    double    1.215  0.020  1.215
 FAD  C2   N3    single    1.399  0.020  1.399
 FAD  N3   C4    single    1.362  0.020  1.362
 FAD  N3   HN3   single    0.860  0.020  1.020
 FAD  C4   O4    double    1.211  0.020  1.211
 FAD  C4   C4X   single    1.481  0.020  1.481
 FAD  C4X  N5    double    1.288  0.020  1.288
 FAD  C4X  C10   single    1.440  0.020  1.440
 FAD  N5   C5X   single    1.350  0.020  1.350
 FAD  C5X  C6    aromatic  1.406  0.020  1.406
 FAD  C5X  C9A   aromatic  1.412  0.020  1.412
 FAD  C6   C7    aromatic  1.370  0.020  1.370
 FAD  C6   H6    single    0.930  0.020  1.080
 FAD  C7   C7M   single    1.498  0.020  1.498
 FAD  C7   C8    aromatic  1.420  0.020  1.420
 FAD  C7M  HM71  single    0.970  0.020  1.090
 FAD  C7M  HM72  single    0.970  0.020  1.090
 FAD  C7M  HM73  single    0.970  0.020  1.090
 FAD  C8   C8M   single    1.496  0.020  1.496
 FAD  C8   C9    aromatic  1.380  0.020  1.380
 FAD  C8M  HM81  single    0.970  0.020  1.090
 FAD  C8M  HM82  single    0.970  0.020  1.090
 FAD  C8M  HM83  single    0.970  0.020  1.090
 FAD  C9   C9A   aromatic  1.400  0.020  1.400
 FAD  C9   H9    single    0.930  0.020  1.080
 FAD  C9A  N10   single    1.377  0.020  1.377
 FAD  N10  C10   single    1.358  0.020  1.358
 FAD  N10  C1'   single    1.465  0.020  1.465
 FAD  C1'  C2'   single    1.528  0.020  1.528
 FAD  C1'  H1'1  single    0.970  0.020  1.090
 FAD  C1'  H1'2  single    0.970  0.020  1.090
 FAD  C2'  O2'   single    1.402  0.020  1.402
 FAD  C2'  C3'   single    1.540  0.020  1.540
 FAD  C2'  H2'   single    0.970  0.020  1.090
 FAD  O2'  HO2'  single    0.850  0.020  0.980
 FAD  C3'  O3'   single    1.412  0.020  1.412
 FAD  C3'  C4'   single    1.539  0.020  1.539
 FAD  C3'  H3'   single    0.970  0.020  1.090
 FAD  O3'  HO3'  single    0.850  0.020  0.980
 FAD  C4'  O4'   single    1.408  0.020  1.408
 FAD  C4'  C5'   single    1.523  0.020  1.523
 FAD  C4'  H4'   single    0.970  0.020  1.090
 FAD  O4'  HO4'  single    0.850  0.020  0.980
 FAD  C5'  O5'   single    1.415  0.020  1.415
 FAD  C5'  H5'1  single    0.970  0.020  1.090
 FAD  C5'  H5'2  single    0.970  0.020  1.090
 FAD  O5'  P     single    1.637  0.020  1.637
 FAD  P    O1P   deloc     1.492  0.020  1.492
 FAD  P    O2P   deloc     1.495  0.020  1.495
 FAD  P    O3P   single    1.660  0.020  1.660

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
 FAD  O3P   PA   O5B   103.10  3.000
 FAD  O3P   PA   O2A   105.88  3.000
 FAD  O5B   PA   O2A   110.60  3.000
 FAD  O3P   PA   O1A   110.60  3.000
 FAD  O5B   PA   O1A   104.10  3.000
 FAD  O2A   PA   O1A   121.20  3.000
 FAD  C5B   O5B  PA    119.98  3.000
 FAD  H52A  C5B  H51A  107.05  3.000
 FAD  H52A  C5B  C4B   110.30  3.000
 FAD  H51A  C5B  C4B   108.99  3.000
 FAD  H52A  C5B  O5B   112.39  3.000
 FAD  H51A  C5B  O5B   108.93  3.000
 FAD  C4B   C5B  O5B   109.12  3.000
 FAD  H4B   C4B  C3B   110.09  3.000
 FAD  H4B   C4B  O4B   108.68  3.000
 FAD  C3B   C4B  O4B   106.10  3.000
 FAD  H4B   C4B  C5B   108.85  3.000
 FAD  C3B   C4B  C5B   114.50  3.000
 FAD  O4B   C4B  C5B   108.45  3.000
 FAD  C1B   O4B  C4B   110.27  3.000
 FAD  H3B   C3B  C2B   111.72  3.000
 FAD  H3B   C3B  O3B   111.93  3.000
 FAD  C2B   C3B  O3B   111.27  3.000
 FAD  H3B   C3B  C4B   112.24  3.000
 FAD  C2B   C3B  C4B   101.11  3.000
 FAD  O3B   C3B  C4B   108.04  3.000
 FAD  HO3A  O3B  C3B   108.41  3.000
 FAD  H2B   C2B  C1B   109.51  3.000
 FAD  H2B   C2B  O2B   111.61  3.000
 FAD  C1B   C2B  O2B   114.22  3.000
 FAD  H2B   C2B  C3B   108.62  3.000
 FAD  C1B   C2B  C3B   100.66  3.000
 FAD  O2B   C2B  C3B   111.62  3.000
 FAD  HO2A  O2B  C2B   109.32  3.000
 FAD  H1B   C1B  N9A   106.13  3.000
 FAD  H1B   C1B  C2B   109.94  3.000
 FAD  N9A   C1B  C2B   114.14  3.000
 FAD  H1B   C1B  O4B   111.70  3.000
 FAD  N9A   C1B  O4B   109.38  3.000
 FAD  C2B   C1B  O4B   105.66  3.000
 FAD  C4A   N9A  C8A   106.21  3.000
 FAD  C4A   N9A  C1B   126.57  3.000
 FAD  C8A   N9A  C1B   127.22  3.000
 FAD  H8A   C8A  N7A   125.02  3.000
 FAD  H8A   C8A  N9A   121.57  3.000
 FAD  N7A   C8A  N9A   113.40  3.000
 FAD  C5A   N7A  C8A   104.40  3.000
 FAD  C4A   C5A  C6A   116.29  3.000
 FAD  C4A   C5A  N7A   110.83  3.000
 FAD  C6A   C5A  N7A   132.87  3.000
 FAD  N1A   C6A  N6A   119.28  3.000
 FAD  N1A   C6A  C5A   117.92  3.000
 FAD  N6A   C6A  C5A   122.80  3.000
 FAD  H62A  N6A  H61A  118.31  3.000
 FAD  H62A  N6A  C6A   121.07  3.000
 FAD  H61A  N6A  C6A   120.19  3.000
 FAD  C2A   N1A  C6A   119.12  3.000
 FAD  H2A   C2A  N3A   116.09  3.000
 FAD  H2A   C2A  N1A   115.40  3.000
 FAD  N3A   C2A  N1A   128.50  3.000
 FAD  C4A   N3A  C2A   111.66  3.000
 FAD  N3A   C4A  C5A   126.50  3.000
 FAD  N3A   C4A  N9A   128.35  3.000
 FAD  C5A   C4A  N9A   105.15  3.000
 FAD  C10   N1   C2    119.84  3.000
 FAD  N3    C2   O2    118.64  3.000
 FAD  N3    C2   N1    118.66  3.000
 FAD  O2    C2   N1    122.70  3.000
 FAD  HN3   N3   C4    117.09  3.000
 FAD  HN3   N3   C2    116.22  3.000
 FAD  C4    N3   C2    126.69  3.000
 FAD  C4X   C4   O4    123.44  3.000
 FAD  C4X   C4   N3    113.15  3.000
 FAD  O4    C4   N3    123.41  3.000
 FAD  C10   C4X  N5    124.17  3.000
 FAD  C10   C4X  C4    117.42  3.000
 FAD  N5    C4X  C4    118.41  3.000
 FAD  C5X   N5   C4X   118.58  3.000
 FAD  C9A   C5X  C6    119.98  3.000
 FAD  C9A   C5X  N5    121.67  3.000
 FAD  C6    C5X  N5    118.36  3.000
 FAD  H6    C6   C7    120.90  3.000
 FAD  H6    C6   C5X   117.43  3.000
 FAD  C7    C6   C5X   121.67  3.000
 FAD  C8    C7   C7M   120.57  3.000
 FAD  C8    C7   C6    118.24  3.000
 FAD  C7M   C7   C6    121.19  3.000
 FAD  HM73  C7M  HM72  107.93  3.000
 FAD  HM73  C7M  HM71  106.83  3.000
 FAD  HM72  C7M  HM71  107.91  3.000
 FAD  HM73  C7M  C7    111.46  3.000
 FAD  HM72  C7M  C7    111.13  3.000
 FAD  HM71  C7M  C7    111.38  3.000
 FAD  C9    C8   C8M   119.57  3.000
 FAD  C9    C8   C7    120.81  3.000
 FAD  C8M   C8   C7    119.62  3.000
 FAD  HM83  C8M  HM82  106.69  3.000
 FAD  HM83  C8M  HM81  108.11  3.000
 FAD  HM82  C8M  HM81  108.10  3.000
 FAD  HM83  C8M  C8    110.95  3.000
 FAD  HM82  C8M  C8    111.15  3.000
 FAD  HM81  C8M  C8    111.65  3.000
 FAD  H9    C9   C9A   120.92  3.000
 FAD  H9    C9   C8    117.93  3.000
 FAD  C9A   C9   C8    121.14  3.000
 FAD  N10   C9A  C9    123.59  3.000
 FAD  N10   C9A  C5X   118.25  3.000
 FAD  C9    C9A  C5X   118.16  3.000
 FAD  C1'   N10  C10   117.65  3.000
 FAD  C1'   N10  C9A   121.49  3.000
 FAD  C10   N10  C9A   120.85  3.000
 FAD  N10   C10  C4X   116.44  3.000
 FAD  N10   C10  N1    119.31  3.000
 FAD  C4X   C10  N1    124.24  3.000
 FAD  H1'2  C1'  H1'1  107.55  3.000
 FAD  H1'2  C1'  C2'   111.08  3.000
 FAD  H1'1  C1'  C2'   110.35  3.000
 FAD  H1'2  C1'  N10   108.37  3.000
 FAD  H1'1  C1'  N10   107.35  3.000
 FAD  C2'   C1'  N10   111.97  3.000
 FAD  H2'   C2'  C3'   107.51  3.000
 FAD  H2'   C2'  O2'   110.97  3.000
 FAD  C3'   C2'  O2'   112.83  3.000
 FAD  H2'   C2'  C1'   108.09  3.000
 FAD  C3'   C2'  C1'   109.30  3.000
 FAD  O2'   C2'  C1'   108.04  3.000
 FAD  HO2'  O2'  C2'   106.01  3.000
 FAD  H3'   C3'  C4'   108.51  3.000
 FAD  H3'   C3'  O3'   111.24  3.000
 FAD  C4'   C3'  O3'   109.91  3.000
 FAD  H3'   C3'  C2'   107.98  3.000
 FAD  C4'   C3'  C2'   112.10  3.000
 FAD  O3'   C3'  C2'   107.12  3.000
 FAD  HO3'  O3'  C3'   109.27  3.000
 FAD  H4'   C4'  C5'   108.03  3.000
 FAD  H4'   C4'  O4'   111.16  3.000
 FAD  C5'   C4'  O4'   111.80  3.000
 FAD  H4'   C4'  C3'   107.38  3.000
 FAD  C5'   C4'  C3'   111.16  3.000
 FAD  O4'   C4'  C3'   107.24  3.000
 FAD  HO4'  O4'  C4'   113.31  3.000
 FAD  H5'2  C5'  H5'1  107.38  3.000
 FAD  H5'2  C5'  O5'   112.39  3.000
 FAD  H5'1  C5'  O5'   109.26  3.000
 FAD  H5'2  C5'  C4'   108.80  3.000
 FAD  H5'1  C5'  C4'   110.22  3.000
 FAD  O5'   C5'  C4'   108.78  3.000
 FAD  P     O5'  C5'   121.27  3.000
 FAD  O3P   P    O2P   104.64  3.000
 FAD  O3P   P    O1P   110.09  3.000
 FAD  O2P   P    O1P   122.50  3.000
 FAD  O3P   P    O5'   101.59  3.000
 FAD  O2P   P    O5'   110.27  3.000
 FAD  O1P   P    O5'   105.87  3.000
 FAD  P     O3P  PA    130.34  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
 FAD  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 FAD  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 FAD  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 FAD  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 FAD  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 FAD  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 FAD  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 FAD  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 FAD  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 FAD  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 FAD  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 FAD  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 FAD  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 FAD  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 FAD  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 FAD  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 FAD  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 FAD  CONST_18  C8    C7   C6   C5X     0.00   0.0  0
 FAD  CONST_19  C8    C9   C9A  C5X     0.00   0.0  0
 FAD  CONST_20  C9    C9A  C5X  C6      0.00   0.0  0
 FAD  CONST_21  C9    C8   C7   C6      0.00   0.0  0
 FAD  CONST_22  C9A   C5X  C6   C7      0.00   0.0  0
 FAD  CONST_23  C9A   C9   C8   C7      0.00   0.0  0
 FAD  CONST_24  N7A   C8A  N9A  C1B   180.00   0.0  0
 FAD  CONST_25  C5A   C4A  N9A  C1B   180.00   0.0  0
 FAD  CONST_26  N3A   C4A  N9A  C1B     0.00   0.0  0
 FAD  CONST_27  C4    N3   C2   N1      0.00   0.0  0
 FAD  CONST_28  C9A   N10  C10  N1    180.00   0.0  0
 FAD  CONST_29  C4X   C10  N1   C2      0.00   0.0  0
 FAD  CONST_30  N10   C10  N1   C2    180.00   0.0  0
 FAD  CONST_31  C10   N1   C2   N3      0.00   0.0  0
 FAD  CONST_32  C9A   N10  C10  C4X     0.00   0.0  0
 FAD  CONST_33  N6A   C6A  C5A  N7A     0.00   0.0  0
 FAD  CONST_34  C4A   C5A  C6A  N6A   180.00   0.0  0
 FAD  CONST_35  C2A   N1A  C6A  N6A   180.00   0.0  0
 FAD  CONST_36  C7M   C7   C6   C5X   180.00   0.0  0
 FAD  CONST_37  C8M   C8   C7   C6    180.00   0.0  0
 FAD  CONST_38  C9    C8   C7   C7M   180.00   0.0  0
 FAD  CONST_39  C9A   C9   C8   C8M   180.00   0.0  0
 FAD  CONST_40  C1'   N10  C10  N1      0.00   0.0  0
 FAD  CONST_41  C10   N1   C2   O2    180.00   0.0  0
 FAD  CONST_42  C4    N3   C2   O2    180.00   0.0  0
 FAD  CONST_43  C1'   N10  C10  C4X   180.00   0.0  0
 FAD  CONST_44  H8A   C8A  N9A  C1B     0.00   0.0  0
 FAD  CONST_45  H2A   C2A  N1A  C6A   180.00   0.0  0
 FAD  CONST_46  H6    C6   C5X  N5      0.00   0.0  0
 FAD  CONST_47  H9    C9   C9A  C5X   180.00   0.0  0
 FAD  CONST_48  HN3   N3   C2   N1    180.00   0.0  0
 FAD  CONST_49  H61A  N6A  C6A  C5A   180.00   0.0  0
 FAD  CONST_50  H62A  N6A  C6A  C5A     0.00   0.0  0
 FAD  Var_01    C5X   N5   C4X  C4    179.73   0.0  0
 FAD  Var_02    C10   C4X  N5   C5X    -0.66   0.0  0
 FAD  Var_03    C2'   C1'  N10  C9A    94.91  30.0  3
 FAD  Var_04    HM71  C7M  C7   C6   -120.83  30.0  2
 FAD  Var_05    HM81  C8M  C8   C7    179.26  30.0  2
 FAD  Var_06    C4B   C5B  O5B  PA    121.78  30.0  3
 FAD  Var_07    O5'   P    O3P  PA     61.77  30.0  1
 FAD  Var_08    O3P   PA   O5B  C5B    68.04  30.0  2
 FAD  Var_09    H5'1  C5'  O5'  P      96.95  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FAD  chir_02  C4B  C5B  O4B  C3B  negativ
 FAD  chir_03  C3B  O3B  C4B  C2B  positiv
 FAD  chir_04  C2B  O2B  C3B  C1B  positiv
 FAD  chir_05  C1B  O4B  N9A  C2B  negativ
 FAD  chir_06  C2'  C1'  O2'  C3'  positiv
 FAD  chir_07  C3'  O3'  C2'  C4'  negativ
 FAD  chir_08  C4'  O4'  C3'  C5'  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 FAD  plan-1  C1B   0.020
 FAD  plan-1  N9A   0.020
 FAD  plan-1  C8A   0.020
 FAD  plan-1  N7A   0.020
 FAD  plan-1  C5A   0.020
 FAD  plan-1  C6A   0.020
 FAD  plan-1  N6A   0.020
 FAD  plan-1  N1A   0.020
 FAD  plan-1  C2A   0.020
 FAD  plan-1  N3A   0.020
 FAD  plan-1  C4A   0.020
 FAD  plan-1  H8A   0.020
 FAD  plan-1  H2A   0.020
 FAD  plan-2  N1    0.020
 FAD  plan-2  C2    0.020
 FAD  plan-2  O2    0.020
 FAD  plan-2  N3    0.020
 FAD  plan-2  C4    0.020
 FAD  plan-2  O4    0.020
 FAD  plan-2  C4X   0.020
 FAD  plan-2  N5    0.020
 FAD  plan-2  C5X   0.020
 FAD  plan-2  C6    0.020
 FAD  plan-2  C7    0.020
 FAD  plan-2  C7M   0.020
 FAD  plan-2  C8    0.020
 FAD  plan-2  C8M   0.020
 FAD  plan-2  C9    0.020
 FAD  plan-2  C9A   0.020
 FAD  plan-2  N10   0.020
 FAD  plan-2  C10   0.020
 FAD  plan-2  C1'   0.020
 FAD  plan-2  H9    0.020
 FAD  plan-2  HN3   0.020
 FAD  plan-2  H6    0.020
 FAD  plan-3  C6A   0.020
 FAD  plan-3  N6A   0.020
 FAD  plan-3  H61A  0.020
 FAD  plan-3  H62A  0.020

