# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 18:16:12 2020
#   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,4R)-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
 FAS  FAS  '[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R)-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  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FAS
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
 FAS  PA    P  P      0   1.353  -2.6691  -2.7427  -3.9429
 FAS  O1A   O  O      0  -0.777  -1.2370  -2.9646  -4.3311
 FAS  O2A   O  OP    -1  -0.795  -3.6780  -3.8281  -4.1467
 FAS  O5B   O  O2     0  -0.615  -3.2045  -1.3456  -4.6297
 FAS  C5B   C  CH2    0  -0.148  -3.1359  -1.2355  -6.0313
 FAS  C4B   C  CH1    0  -0.045  -2.9486   0.2237  -6.4017
 FAS  O4B   O  O2     0  -0.491  -1.7950   0.7718  -5.7559
 FAS  C3B   C  CH1    0  -0.031  -2.7105   0.4006  -7.8938
 FAS  O3B   O  OH1    0  -0.669  -3.1320   1.6841  -8.2752
 FAS  C2B   C  CH1    0  -0.050  -1.1852   0.2834  -7.9596
 FAS  O2B   O  OH1    0  -0.652  -0.5940   0.8919  -9.0681
 FAS  C1B   C  CH1    0   0.226  -0.7766   1.0151  -6.6796
 FAS  N9A   N  NR5    0  -0.542   0.4811   0.5683  -6.1285
 FAS  C8A   C  CR15   0   0.069   0.7233  -0.5786  -5.4178
 FAS  N7A   N  N      0  -0.458   1.9737  -0.7112  -5.0790
 FAS  C5A   C  CR5    0  -0.012   2.5914   0.3995  -5.5920
 FAS  C6A   C  C      0   0.452   3.9232   0.8517  -5.5679
 FAS  N6A   N  NH2    0  -0.818   4.9039   0.1751  -4.9671
 FAS  N1A   N  N      0  -0.475   4.2030   2.0123  -6.1716
 FAS  C2A   C  C1     0   0.040   3.2196   2.6891  -6.7599
 FAS  N3A   N  N      0  -0.455   1.9406   2.3699  -6.8493
 FAS  C4A   C  CR5    0   0.487   1.6788   1.2113  -6.2473
 FAS  N1    N  N      0  -0.549  -1.4262   0.9707   6.6494
 FAS  C2    C  CR6    0   0.574  -2.2840   1.8920   7.1579
 FAS  O2    O  O      0  -0.468  -3.4853   1.8356   6.9815
 FAS  N3    N  NR16   0  -0.717  -1.7665   2.9477   7.9127
 FAS  C4    C  CR6    0   0.552  -0.4564   3.1694   8.2105
 FAS  O4    O  O      0  -0.425  -0.0734   4.1088   8.8717
 FAS  C4X   C  CR66   0  -0.033   0.4513   2.1461   7.6435
 FAS  N5    N  N      0  -0.348   1.7167   2.2608   7.8558
 FAS  C5X   C  CR6    0   0.181   2.5459   1.3304   7.3360
 FAS  C6    C  C1     0  -0.360   3.9266   1.4587   7.5677
 FAS  C7    C  C      0   0.074   4.8280   0.5520   7.0744
 FAS  C7M   C  CH3    0  -0.736   6.2948   0.7003   7.3359
 FAS  C8    C  C      0   0.096   4.3352  -0.5367   6.3094
 FAS  C8M   C  CH3    0  -0.738   5.2876  -1.5442   5.7484
 FAS  C9    C  C1     0  -0.393   2.9825  -0.6748   6.0707
 FAS  C9A   C  CR6    0   0.467   2.0583   0.2475   6.5741
 FAS  N10   N  NR6    0  -0.566   0.7001   0.1480   6.3771
 FAS  C10   C  CR66   0   0.565  -0.1476   1.0823   6.8787
 FAS  C1'   C  CH2    0  -0.380   0.1258  -0.9331   5.5784
 FAS  C2'   C  CH1    0   0.023  -0.1082  -0.4911   4.1298
 FAS  O2'   O  OH1    0  -0.655   1.0328   0.1058   3.5656
 FAS  C3'   C  CH1    0  -0.034  -0.6221  -1.6816   3.3137
 FAS  O3'   O  OH1    0  -0.667   0.3431  -2.7146   3.2788
 FAS  C4'   C  CH1    0  -0.045  -1.0711  -1.2726   1.9015
 FAS  O4'   O  OH1    0  -0.654  -1.9672  -0.1907   1.9452
 FAS  C5'   C  CH2    0  -0.151  -1.6626  -2.4616   1.1576
 FAS  O5'   O  O2     0  -0.615  -1.9493  -2.0650  -0.1656
 FAS  P     P  P      0   1.343  -2.8428  -3.0972  -1.0831
 FAS  O1P   O  O      0  -0.788  -4.2480  -3.1280  -0.5720
 FAS  O2P   O  OP    -1  -0.802  -2.0822  -4.3671  -1.3007
 FAS  O3    O  O2     0  -0.734  -2.7678  -2.1448  -2.4206
 FAS  H51A  H  HCH2   0   0.206  -2.3172  -1.8384  -6.4426
 FAS  H52A  H  HCH2   0   0.229  -4.0616  -1.5900  -6.4990
 FAS  H4B   H  HCH1   0   0.263  -3.8227   0.7936  -6.0724
 FAS  H3B   H  HCH1   0   0.252  -3.2069  -0.3829  -8.4824
 FAS  HO3A  H  HOH1   0   0.449  -2.6722   1.9178  -9.0903
 FAS  H2B   H  HCH1   0   0.249  -0.9006  -0.7737  -7.8796
 FAS  HO2A  H  HOH1   0   0.469  -0.6319   0.2835  -9.8131
 FAS  H1B   H  HCH1   0   0.258  -0.6580   2.0861  -6.8804
 FAS  H8A   H  HCR5   0   0.325  -0.0615  -1.2792  -5.1549
 FAS  H61A  H  HNH2   0   0.402   5.8485   0.5176  -4.9954
 FAS  H62A  H  HNH2   0   0.410   4.7296  -0.7102  -4.5254
 FAS  H2A   H  H      0   0.250   3.5125   3.6241  -7.2258
 FAS  HM71  H  HCH3   0   0.252   6.6902  -0.1540   7.8889
 FAS  HM72  H  HCH3   0   0.251   6.8627   0.7660   6.4063
 FAS  HM73  H  HCH3   0   0.260   6.5004   1.5973   7.9172
 FAS  HM81  H  HCH3   0   0.259   6.0213  -1.0697   5.0938
 FAS  HM82  H  HCH3   0   0.259   5.8480  -2.0418   6.5418
 FAS  HM83  H  HCH3   0   0.263   4.7687  -2.3092   5.1747
 FAS  H9    H  H      0   0.272   2.6624  -1.5287   5.4923
 FAS  H1'1  H  HCH2   0   0.298   0.7773  -1.8001   5.6414
 FAS  H1'2  H  HCH2   0   0.306  -0.8215  -1.2133   6.0332
 FAS  H2'   H  HCH1   0   0.264  -0.8786   0.2811   4.1389
 FAS  HO2'  H  HOH1   0   0.439   1.7173  -0.5596   3.4369
 FAS  H3'   H  HCH1   0   0.241  -1.4916  -2.0912   3.8441
 FAS  HO3'  H  HOH1   0   0.456   0.9213  -2.5994   2.5170
 FAS  H4'   H  HCH1   0   0.237  -0.1954  -0.9123   1.3486
 FAS  HO4'  H  HOH1   0   0.448  -2.8012  -0.4924   2.3232
 FAS  H5'1  H  HCH2   0   0.218  -0.9618  -3.3020   1.1656
 FAS  H5'2  H  HCH2   0   0.206  -2.5704  -2.7919   1.6826
 FAS  HN3   H  HNR6   0   0.423  -2.4400   3.6144   8.2703
 FAS  H6    H  H      0   0.274   4.2561   2.3082   8.1531

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
 FAS  PA   O1A   deloc     1.500  0.020  1.500
 FAS  PA   O2A   deloc     1.496  0.020  1.496
 FAS  PA   O5B   single    1.646  0.020  1.646
 FAS  PA   O3    single    1.638  0.020  1.638
 FAS  O5B  C5B   single    1.408  0.020  1.408
 FAS  C5B  C4B   single    1.517  0.020  1.517
 FAS  C5B  H51A  single    0.970  0.020  1.090
 FAS  C5B  H52A  single    0.970  0.020  1.090
 FAS  C4B  O4B   single    1.431  0.020  1.431
 FAS  C4B  C3B   single    1.521  0.020  1.521
 FAS  C4B  H4B   single    0.970  0.020  1.090
 FAS  O4B  C1B   single    1.396  0.020  1.396
 FAS  C3B  O3B   single    1.404  0.020  1.404
 FAS  C3B  C2B   single    1.531  0.020  1.531
 FAS  C3B  H3B   single    0.970  0.020  1.090
 FAS  O3B  HO3A  single    0.850  0.020  0.980
 FAS  C2B  O2B   single    1.396  0.020  1.396
 FAS  C2B  C1B   single    1.530  0.020  1.530
 FAS  C2B  H2B   single    0.970  0.020  1.090
 FAS  O2B  HO2A  single    0.850  0.020  0.980
 FAS  C1B  N9A   single    1.444  0.020  1.444
 FAS  C1B  H1B   single    0.970  0.020  1.090
 FAS  N9A  C8A   aromatic  1.371  0.020  1.371
 FAS  N9A  C4A   aromatic  1.365  0.020  1.365
 FAS  C8A  N7A   aromatic  1.302  0.020  1.302
 FAS  C8A  H8A   single    0.930  0.020  1.080
 FAS  N7A  C5A   aromatic  1.371  0.020  1.371
 FAS  C5A  C6A   aromatic  1.407  0.020  1.407
 FAS  C5A  C4A   aromatic  1.386  0.020  1.386
 FAS  C6A  N6A   single    1.334  0.020  1.334
 FAS  C6A  N1A   aromatic  1.338  0.020  1.338
 FAS  N6A  H61A  single    0.860  0.020  1.020
 FAS  N6A  H62A  single    0.860  0.020  1.020
 FAS  N1A  C2A   aromatic  1.331  0.020  1.331
 FAS  C2A  N3A   aromatic  1.321  0.020  1.321
 FAS  C2A  H2A   single    0.930  0.020  1.080
 FAS  N3A  C4A   aromatic  1.332  0.020  1.332
 FAS  N1   C2    single    1.358  0.020  1.358
 FAS  N1   C10   double    1.304  0.020  1.304
 FAS  C2   O2    double    1.215  0.020  1.215
 FAS  C2   N3    single    1.397  0.020  1.397
 FAS  N3   C4    single    1.362  0.020  1.362
 FAS  N3   HN3   single    0.860  0.020  1.020
 FAS  C4   O4    double    1.211  0.020  1.211
 FAS  C4   C4X   single    1.481  0.020  1.481
 FAS  C4X  N5    double    1.288  0.020  1.288
 FAS  C4X  C10   single    1.441  0.020  1.441
 FAS  N5   C5X   single    1.350  0.020  1.350
 FAS  C5X  C6    aromatic  1.406  0.020  1.406
 FAS  C5X  C9A   aromatic  1.411  0.020  1.411
 FAS  C6   C7    aromatic  1.370  0.020  1.370
 FAS  C6   H6    single    0.930  0.020  1.080
 FAS  C7   C7M   single    1.497  0.020  1.497
 FAS  C7   C8    aromatic  1.419  0.020  1.419
 FAS  C7M  HM71  single    0.970  0.020  1.090
 FAS  C7M  HM72  single    0.970  0.020  1.090
 FAS  C7M  HM73  single    0.970  0.020  1.090
 FAS  C8   C8M   single    1.496  0.020  1.496
 FAS  C8   C9    aromatic  1.380  0.020  1.380
 FAS  C8M  HM81  single    0.970  0.020  1.090
 FAS  C8M  HM82  single    0.970  0.020  1.090
 FAS  C8M  HM83  single    0.970  0.020  1.090
 FAS  C9   C9A   aromatic  1.399  0.020  1.399
 FAS  C9   H9    single    0.930  0.020  1.080
 FAS  C9A  N10   single    1.376  0.020  1.376
 FAS  N10  C10   single    1.358  0.020  1.358
 FAS  N10  C1'   single    1.462  0.020  1.462
 FAS  C1'  C2'   single    1.533  0.020  1.533
 FAS  C1'  H1'1  single    0.970  0.020  1.090
 FAS  C1'  H1'2  single    0.970  0.020  1.090
 FAS  C2'  O2'   single    1.406  0.020  1.406
 FAS  C2'  C3'   single    1.532  0.020  1.532
 FAS  C2'  H2'   single    0.970  0.020  1.090
 FAS  O2'  HO2'  single    0.850  0.020  0.980
 FAS  C3'  O3'   single    1.414  0.020  1.414
 FAS  C3'  C4'   single    1.537  0.020  1.537
 FAS  C3'  H3'   single    0.970  0.020  1.090
 FAS  O3'  HO3'  single    0.850  0.020  0.980
 FAS  C4'  O4'   single    1.406  0.020  1.406
 FAS  C4'  C5'   single    1.522  0.020  1.522
 FAS  C4'  H4'   single    0.970  0.020  1.090
 FAS  O4'  HO4'  single    0.850  0.020  0.980
 FAS  C5'  O5'   single    1.411  0.020  1.411
 FAS  C5'  H5'1  single    0.970  0.020  1.090
 FAS  C5'  H5'2  single    0.970  0.020  1.090
 FAS  O5'  P     single    1.645  0.020  1.645
 FAS  P    O1P   deloc     1.496  0.020  1.496
 FAS  P    O2P   deloc     1.496  0.020  1.496
 FAS  P    O3    single    1.644  0.020  1.644

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
 FAS  O3    PA   O5B    93.35  3.000
 FAS  O3    PA   O2A   110.53  3.000
 FAS  O5B   PA   O2A   109.85  3.000
 FAS  O3    PA   O1A   110.60  3.000
 FAS  O5B   PA   O1A   109.15  3.000
 FAS  O2A   PA   O1A   120.08  3.000
 FAS  C5B   O5B  PA    117.77  3.000
 FAS  H52A  C5B  H51A  107.01  3.000
 FAS  H52A  C5B  C4B   108.13  3.000
 FAS  H51A  C5B  C4B   110.18  3.000
 FAS  H52A  C5B  O5B   111.00  3.000
 FAS  H51A  C5B  O5B   111.52  3.000
 FAS  C4B   C5B  O5B   108.93  3.000
 FAS  H4B   C4B  C3B   111.08  3.000
 FAS  H4B   C4B  O4B   107.98  3.000
 FAS  C3B   C4B  O4B   105.78  3.000
 FAS  H4B   C4B  C5B   109.20  3.000
 FAS  C3B   C4B  C5B   111.76  3.000
 FAS  O4B   C4B  C5B   110.96  3.000
 FAS  C1B   O4B  C4B   110.86  3.000
 FAS  H3B   C3B  C2B   111.87  3.000
 FAS  H3B   C3B  O3B   111.77  3.000
 FAS  C2B   C3B  O3B   110.94  3.000
 FAS  H3B   C3B  C4B   111.83  3.000
 FAS  C2B   C3B  C4B   100.90  3.000
 FAS  O3B   C3B  C4B   109.02  3.000
 FAS  HO3A  O3B  C3B   107.94  3.000
 FAS  H2B   C2B  C1B   109.29  3.000
 FAS  H2B   C2B  O2B   111.58  3.000
 FAS  C1B   C2B  O2B   110.05  3.000
 FAS  H2B   C2B  C3B   109.20  3.000
 FAS  C1B   C2B  C3B   101.16  3.000
 FAS  O2B   C2B  C3B   115.00  3.000
 FAS  HO2A  O2B  C2B   108.81  3.000
 FAS  H1B   C1B  N9A   106.14  3.000
 FAS  H1B   C1B  C2B   110.06  3.000
 FAS  N9A   C1B  C2B   113.83  3.000
 FAS  H1B   C1B  O4B   111.73  3.000
 FAS  N9A   C1B  O4B   109.20  3.000
 FAS  C2B   C1B  O4B   105.99  3.000
 FAS  C4A   N9A  C8A   106.52  3.000
 FAS  C4A   N9A  C1B   125.83  3.000
 FAS  C8A   N9A  C1B   127.63  3.000
 FAS  H8A   C8A  N7A   124.48  3.000
 FAS  H8A   C8A  N9A   122.57  3.000
 FAS  N7A   C8A  N9A   112.94  3.000
 FAS  C5A   N7A  C8A   104.65  3.000
 FAS  C4A   C5A  C6A   116.30  3.000
 FAS  C4A   C5A  N7A   110.79  3.000
 FAS  C6A   C5A  N7A   132.91  3.000
 FAS  N1A   C6A  N6A   119.30  3.000
 FAS  N1A   C6A  C5A   117.98  3.000
 FAS  N6A   C6A  C5A   122.72  3.000
 FAS  H62A  N6A  H61A  118.40  3.000
 FAS  H62A  N6A  C6A   121.15  3.000
 FAS  H61A  N6A  C6A   120.34  3.000
 FAS  C2A   N1A  C6A   119.09  3.000
 FAS  H2A   C2A  N3A   116.13  3.000
 FAS  H2A   C2A  N1A   115.38  3.000
 FAS  N3A   C2A  N1A   128.49  3.000
 FAS  C4A   N3A  C2A   111.71  3.000
 FAS  N3A   C4A  C5A   126.43  3.000
 FAS  N3A   C4A  N9A   128.46  3.000
 FAS  C5A   C4A  N9A   105.11  3.000
 FAS  C10   N1   C2    119.72  3.000
 FAS  N3    C2   O2    118.66  3.000
 FAS  N3    C2   N1    118.75  3.000
 FAS  O2    C2   N1    122.59  3.000
 FAS  HN3   N3   C4    117.09  3.000
 FAS  HN3   N3   C2    116.21  3.000
 FAS  C4    N3   C2    126.69  3.000
 FAS  C4X   C4   O4    123.46  3.000
 FAS  C4X   C4   N3    113.18  3.000
 FAS  O4    C4   N3    123.36  3.000
 FAS  C10   C4X  N5    124.17  3.000
 FAS  C10   C4X  C4    117.31  3.000
 FAS  N5    C4X  C4    118.52  3.000
 FAS  C5X   N5   C4X   118.58  3.000
 FAS  C9A   C5X  C6    119.89  3.000
 FAS  C9A   C5X  N5    121.63  3.000
 FAS  C6    C5X  N5    118.48  3.000
 FAS  H6    C6   C7    120.89  3.000
 FAS  H6    C6   C5X   117.35  3.000
 FAS  C7    C6   C5X   121.76  3.000
 FAS  C8    C7   C7M   120.69  3.000
 FAS  C8    C7   C6    118.25  3.000
 FAS  C7M   C7   C6    121.07  3.000
 FAS  HM73  C7M  HM72  107.88  3.000
 FAS  HM73  C7M  HM71  107.82  3.000
 FAS  HM72  C7M  HM71  106.87  3.000
 FAS  HM73  C7M  C7    111.09  3.000
 FAS  HM72  C7M  C7    111.53  3.000
 FAS  HM71  C7M  C7    111.45  3.000
 FAS  C9    C8   C8M   119.46  3.000
 FAS  C9    C8   C7    120.68  3.000
 FAS  C8M   C8   C7    119.86  3.000
 FAS  HM83  C8M  HM82  107.92  3.000
 FAS  HM83  C8M  HM81  108.06  3.000
 FAS  HM82  C8M  HM81  106.79  3.000
 FAS  HM83  C8M  C8    111.58  3.000
 FAS  HM82  C8M  C8    111.19  3.000
 FAS  HM81  C8M  C8    111.10  3.000
 FAS  H9    C9   C9A   121.20  3.000
 FAS  H9    C9   C8    117.53  3.000
 FAS  C9A   C9   C8    121.27  3.000
 FAS  N10   C9A  C9    123.56  3.000
 FAS  N10   C9A  C5X   118.28  3.000
 FAS  C9    C9A  C5X   118.15  3.000
 FAS  C1'   N10  C10   117.75  3.000
 FAS  C1'   N10  C9A   121.30  3.000
 FAS  C10   N10  C9A   120.91  3.000
 FAS  N10   C10  C4X   116.41  3.000
 FAS  N10   C10  N1    119.24  3.000
 FAS  C4X   C10  N1    124.35  3.000
 FAS  H1'2  C1'  H1'1  107.01  3.000
 FAS  H1'2  C1'  C2'   109.67  3.000
 FAS  H1'1  C1'  C2'   112.12  3.000
 FAS  H1'2  C1'  N10   107.72  3.000
 FAS  H1'1  C1'  N10   108.85  3.000
 FAS  C2'   C1'  N10   111.30  3.000
 FAS  H2'   C2'  C3'   108.52  3.000
 FAS  H2'   C2'  O2'   106.02  3.000
 FAS  C3'   C2'  O2'   112.86  3.000
 FAS  H2'   C2'  C1'   107.70  3.000
 FAS  C3'   C2'  C1'   109.31  3.000
 FAS  O2'   C2'  C1'   112.20  3.000
 FAS  HO2'  O2'  C2'   109.70  3.000
 FAS  H3'   C3'  C4'   108.17  3.000
 FAS  H3'   C3'  O3'   106.26  3.000
 FAS  C4'   C3'  O3'   111.77  3.000
 FAS  H3'   C3'  C2'   107.35  3.000
 FAS  C4'   C3'  C2'   112.37  3.000
 FAS  O3'   C3'  C2'   110.60  3.000
 FAS  HO3'  O3'  C3'   109.99  3.000
 FAS  H4'   C4'  C5'   108.70  3.000
 FAS  H4'   C4'  O4'   105.78  3.000
 FAS  C5'   C4'  O4'   111.64  3.000
 FAS  H4'   C4'  C3'   108.50  3.000
 FAS  C5'   C4'  C3'   110.77  3.000
 FAS  O4'   C4'  C3'   111.25  3.000
 FAS  HO4'  O4'  C4'   108.84  3.000
 FAS  H5'2  C5'  H5'1  107.13  3.000
 FAS  H5'2  C5'  O5'   111.38  3.000
 FAS  H5'1  C5'  O5'   110.67  3.000
 FAS  H5'2  C5'  C4'   108.79  3.000
 FAS  H5'1  C5'  C4'   110.33  3.000
 FAS  O5'   C5'  C4'   108.52  3.000
 FAS  P     O5'  C5'   117.20  3.000
 FAS  O3    P    O2P   110.50  3.000
 FAS  O3    P    O1P   109.44  3.000
 FAS  O2P   P    O1P   120.66  3.000
 FAS  O3    P    O5'    93.76  3.000
 FAS  O2P   P    O5'   109.73  3.000
 FAS  O1P   P    O5'   109.43  3.000
 FAS  P     O3   PA    123.19  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
 FAS  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 FAS  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 FAS  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 FAS  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 FAS  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 FAS  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 FAS  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 FAS  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 FAS  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 FAS  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 FAS  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 FAS  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 FAS  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 FAS  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 FAS  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 FAS  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 FAS  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 FAS  CONST_18  C8    C7   C6   C5X     0.00   0.0  0
 FAS  CONST_19  C8    C9   C9A  C5X     0.00   0.0  0
 FAS  CONST_20  C9    C9A  C5X  C6      0.00   0.0  0
 FAS  CONST_21  C9    C8   C7   C6      0.00   0.0  0
 FAS  CONST_22  C9A   C5X  C6   C7      0.00   0.0  0
 FAS  CONST_23  C9A   C9   C8   C7      0.00   0.0  0
 FAS  CONST_24  N7A   C8A  N9A  C1B   180.00   0.0  0
 FAS  CONST_25  C5A   C4A  N9A  C1B   180.00   0.0  0
 FAS  CONST_26  N3A   C4A  N9A  C1B     0.00   0.0  0
 FAS  CONST_27  C4    N3   C2   N1      0.00   0.0  0
 FAS  CONST_28  C9A   N10  C10  N1    180.00   0.0  0
 FAS  CONST_29  C4X   C10  N1   C2      0.00   0.0  0
 FAS  CONST_30  N10   C10  N1   C2    180.00   0.0  0
 FAS  CONST_31  C10   N1   C2   N3      0.00   0.0  0
 FAS  CONST_32  C9A   N10  C10  C4X     0.00   0.0  0
 FAS  CONST_33  N6A   C6A  C5A  N7A     0.00   0.0  0
 FAS  CONST_34  C4A   C5A  C6A  N6A   180.00   0.0  0
 FAS  CONST_35  C2A   N1A  C6A  N6A   180.00   0.0  0
 FAS  CONST_36  C7M   C7   C6   C5X   180.00   0.0  0
 FAS  CONST_37  C8M   C8   C7   C6    180.00   0.0  0
 FAS  CONST_38  C9    C8   C7   C7M   180.00   0.0  0
 FAS  CONST_39  C9A   C9   C8   C8M   180.00   0.0  0
 FAS  CONST_40  C1'   N10  C10  N1      0.00   0.0  0
 FAS  CONST_41  C10   N1   C2   O2    180.00   0.0  0
 FAS  CONST_42  C4    N3   C2   O2    180.00   0.0  0
 FAS  CONST_43  C1'   N10  C10  C4X   180.00   0.0  0
 FAS  CONST_44  H8A   C8A  N9A  C1B     0.00   0.0  0
 FAS  CONST_45  H2A   C2A  N1A  C6A   180.00   0.0  0
 FAS  CONST_46  H6    C6   C5X  N5      0.00   0.0  0
 FAS  CONST_47  H9    C9   C9A  C5X   180.00   0.0  0
 FAS  CONST_48  HN3   N3   C2   N1    180.00   0.0  0
 FAS  CONST_49  H61A  N6A  C6A  C5A   180.00   0.0  0
 FAS  CONST_50  H62A  N6A  C6A  C5A     0.00   0.0  0
 FAS  Var_01    C2'   C1'  N10  C9A   -95.52  30.0  3
 FAS  Var_02    HM71  C7M  C7   C6    118.86  30.0  2
 FAS  Var_03    HM81  C8M  C8   C7    -58.49  30.0  2
 FAS  Var_04    C4B   C5B  O5B  PA   -150.27  30.0  3
 FAS  Var_05    O5'   P    O3   PA    144.36  30.0  1
 FAS  Var_06    O3    PA   O5B  C5B   170.97  30.0  1
 FAS  Var_07    H5'1  C5'  O5'  P      69.51  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
 FAS  chir_02  C4B  C5B  O4B  C3B  negativ
 FAS  chir_03  C3B  O3B  C4B  C2B  positiv
 FAS  chir_04  C2B  O2B  C3B  C1B  positiv
 FAS  chir_05  C1B  O4B  N9A  C2B  negativ
 FAS  chir_06  C2'  C1'  O2'  C3'  negativ
 FAS  chir_07  C3'  O3'  C2'  C4'  negativ
 FAS  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
 FAS  plan-1  C1B   0.020
 FAS  plan-1  N9A   0.020
 FAS  plan-1  C8A   0.020
 FAS  plan-1  N7A   0.020
 FAS  plan-1  C5A   0.020
 FAS  plan-1  C6A   0.020
 FAS  plan-1  N6A   0.020
 FAS  plan-1  N1A   0.020
 FAS  plan-1  C2A   0.020
 FAS  plan-1  N3A   0.020
 FAS  plan-1  C4A   0.020
 FAS  plan-1  H8A   0.020
 FAS  plan-1  H2A   0.020
 FAS  plan-2  N1    0.020
 FAS  plan-2  C2    0.020
 FAS  plan-2  O2    0.020
 FAS  plan-2  N3    0.020
 FAS  plan-2  C4    0.020
 FAS  plan-2  O4    0.020
 FAS  plan-2  C4X   0.020
 FAS  plan-2  N5    0.020
 FAS  plan-2  C5X   0.020
 FAS  plan-2  C6    0.020
 FAS  plan-2  C7    0.020
 FAS  plan-2  C7M   0.020
 FAS  plan-2  C8    0.020
 FAS  plan-2  C8M   0.020
 FAS  plan-2  C9    0.020
 FAS  plan-2  C9A   0.020
 FAS  plan-2  N10   0.020
 FAS  plan-2  C10   0.020
 FAS  plan-2  C1'   0.020
 FAS  plan-2  H9    0.020
 FAS  plan-2  HN3   0.020
 FAS  plan-2  H6    0.020
 FAS  plan-3  C6A   0.020
 FAS  plan-3  N6A   0.020
 FAS  plan-3  H61A  0.020
 FAS  plan-3  H62A  0.020

