# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 05:32:51 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,4S)-5-(7,8-dimethyl-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: Cc1cc2NC3=C(NC(=O)NC3=O)N(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
 FDA  FDA  '[(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-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)'  ligand  86  53  .  2021-08-09  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FDA
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
 FDA  PA    P  P      0   1.355  -2.1325  -1.4042   -3.5651
 FDA  O1A   O  O      0  -0.783  -1.3326  -2.2518   -4.5091
 FDA  O2A   O  OP    -1  -0.791  -3.5063  -1.8290   -3.1558
 FDA  O5B   O  O2     0  -0.616  -2.1861   0.1423   -4.1297
 FDA  C5B   C  CH2    0  -0.150  -2.8581   0.3538   -5.3478
 FDA  C4B   C  CH1    0  -0.046  -2.2848   1.5918   -6.0131
 FDA  O4B   O  O2     0  -0.490  -0.8633   1.4939   -6.1406
 FDA  C3B   C  CH1    0  -0.030  -2.8134   1.7674   -7.4283
 FDA  O3B   O  OH1    0  -0.668  -2.7616   3.1278   -7.7703
 FDA  C2B   C  CH1    0  -0.052  -1.7818   0.9630   -8.2258
 FDA  O2B   O  OH1    0  -0.652  -1.6595   1.3297   -9.5674
 FDA  C1B   C  CH1    0   0.224  -0.4938   1.3011   -7.4731
 FDA  N9A   N  NR5    0  -0.542   0.5132   0.2681   -7.5433
 FDA  C8A   C  CR15   0   0.072   0.5400  -0.9220   -6.8631
 FDA  N7A   N  N      0  -0.458   1.5734  -1.6550   -7.1628
 FDA  C5A   C  CR56   0  -0.012   2.2647  -0.9176   -8.0883
 FDA  C6A   C  CR6    0   0.453   3.4592  -1.1449   -8.7952
 FDA  N6A   N  NH2    0  -0.818   4.1779  -2.2603   -8.6567
 FDA  N1A   N  N      0  -0.475   3.8807  -0.1951   -9.6380
 FDA  C2A   C  CR16   0   0.041   3.1612   0.9163   -9.7722
 FDA  N3A   N  N      0  -0.456   2.0298   1.2405   -9.1716
 FDA  C4A   C  CR56   0   0.487   1.6233   0.2856   -8.3372
 FDA  N1    N  NR16   0  -0.749   2.8946  -0.6851    7.0949
 FDA  C2    C  CR6    0   0.662   4.2043  -0.2926    7.0728
 FDA  O2    O  O      0  -0.481   5.1238  -1.0684    6.9033
 FDA  N3    N  NR16   0  -0.720   4.3840   1.0509    7.2670
 FDA  C4    C  CR6    0   0.528   3.4035   2.0040    7.4908
 FDA  O4    O  O      0  -0.474   3.6940   3.1784    7.6632
 FDA  C4X   C  CR66   0   0.012   2.0630   1.4970    7.4664
 FDA  N5    N  NR16   0  -0.752   0.9854   2.3792    7.6133
 FDA  C5X   C  CR66   0   0.302  -0.2019   1.8193    8.0740
 FDA  C6    C  CR16   0  -0.414  -1.1838   2.5910    8.6811
 FDA  C7    C  CR6    0   0.066  -2.3760   2.0374    9.1382
 FDA  C7M   C  CH3    0  -0.737  -3.4187   2.9122    9.7700
 FDA  C8    C  CR6    0   0.057  -2.5815   0.6609    9.0069
 FDA  C8M   C  CH3    0  -0.737  -3.8456   0.0184    9.4996
 FDA  C9    C  CR16   0  -0.378  -1.5818  -0.1114    8.4203
 FDA  C9A   C  CR66   0   0.336  -0.4129   0.4467    7.9295
 FDA  C10   C  CR66   0   0.619   1.8432   0.1725    7.2939
 FDA  C1'   C  CH2    0  -0.374   0.1925  -1.2702    6.2352
 FDA  C2'   C  CH1    0   0.016   0.2440  -0.6052    4.8561
 FDA  O2'   O  OH1    0  -0.642  -0.4543   0.6093    4.8526
 FDA  C3'   C  CH1    0  -0.023  -0.2067  -1.6144    3.7824
 FDA  O3'   O  OH1    0  -0.658   0.7459  -2.6517    3.6955
 FDA  C4'   C  CH1    0  -0.043  -0.5210  -0.9568    2.4239
 FDA  O4'   O  OH1    0  -0.658  -1.7574  -0.2804    2.4829
 FDA  C5'   C  CH2    0  -0.155  -0.5023  -1.9825    1.2972
 FDA  O5'   O  O2     0  -0.616  -0.8782  -1.3351    0.0985
 FDA  P     P  P      0   1.341  -0.4499  -2.0734   -1.3073
 FDA  O1P   O  O      0  -0.787   1.0249  -1.9261   -1.5120
 FDA  O2P   O  OP    -1  -0.802  -1.0991  -3.4189   -1.3953
 FDA  O3P   O  O2     0  -0.733  -1.2342  -0.9896   -2.2590
 FDA  H51A  H  HCH2   0   0.205  -2.7652  -0.5121   -6.0159
 FDA  H52A  H  HCH2   0   0.230  -3.9299   0.5172   -5.1869
 FDA  H4B   H  HCH1   0   0.263  -2.5070   2.4680   -5.3967
 FDA  H3B   H  HCH1   0   0.252  -3.8268   1.3589   -7.5423
 FDA  HO3A  H  HOH1   0   0.449  -2.7442   3.1913   -8.7326
 FDA  H2B   H  HCH1   0   0.250  -1.9975  -0.1075   -8.1195
 FDA  HO2A  H  HOH1   0   0.469  -2.3393   0.8766  -10.0765
 FDA  H1B   H  HCH1   0   0.259  -0.0367   2.2018   -7.8991
 FDA  H8A   H  HCR5   0   0.324  -0.2143  -1.1964   -6.1345
 FDA  H61A  H  HNH2   0   0.402   5.0267  -2.3856   -9.1802
 FDA  H62A  H  HNH2   0   0.411   3.8847  -2.9947   -8.0371
 FDA  H2A   H  HCR6   0   0.250   3.5596   1.6473  -10.4680
 FDA  HN1   H  HNR6   0   0.436   2.7260  -1.6806    7.0632
 FDA  HN3   H  HNR6   0   0.429   5.3427   1.3761    7.2636
 FDA  HN5   H  HNR6   0   0.388   1.2346   3.2635    8.0313
 FDA  H6    H  HCR6   0   0.254  -1.0148   3.6570    8.7895
 FDA  HM71  H  HCH3   0   0.243  -4.3370   2.9317    9.1786
 FDA  HM72  H  HCH3   0   0.241  -3.6942   2.5553   10.7644
 FDA  HM73  H  HCH3   0   0.250  -3.0697   3.9389    9.8703
 FDA  HM81  H  HCH3   0   0.240  -3.9805   0.1627   10.5742
 FDA  HM82  H  HCH3   0   0.240  -4.7296   0.4380    9.0143
 FDA  HM83  H  HCH3   0   0.249  -3.8457  -1.0542    9.3097
 FDA  H9    H  HCR6   0   0.257  -1.7302  -1.1820    8.3378
 FDA  H1'1  H  HCH2   0   0.262   0.8157  -2.1656    6.2473
 FDA  H1'2  H  HCH2   0   0.279  -0.8200  -1.6167    6.4418
 FDA  H2'   H  HCH1   0   0.235   1.2836  -0.3345    4.6284
 FDA  HO2'  H  HOH1   0   0.442  -1.4007   0.4344    4.8249
 FDA  H3'   H  HCH1   0   0.236  -1.1291  -2.1056    4.1201
 FDA  HO3'  H  HOH1   0   0.450   1.5898  -2.2823    3.4117
 FDA  H4'   H  HCH1   0   0.236   0.2300  -0.1898    2.2026
 FDA  HO4'  H  HOH1   0   0.445  -2.4623  -0.9354    2.5386
 FDA  H5'1  H  HCH2   0   0.213   0.4974  -2.4182    1.2156
 FDA  H5'2  H  HCH2   0   0.208  -1.1965  -2.8026    1.5246
 FDA  N10   N  NR6    0  -0.593   0.5788  -0.3686    7.3176

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
 FDA  PA   O1A   deloc     1.500  0.020  1.500
 FDA  PA   O2A   deloc     1.495  0.020  1.495
 FDA  PA   O5B   single    1.647  0.020  1.647
 FDA  PA   O3P   single    1.639  0.020  1.639
 FDA  O5B  C5B   single    1.407  0.020  1.407
 FDA  C5B  C4B   single    1.518  0.020  1.518
 FDA  C5B  H51A  single    0.970  0.020  1.090
 FDA  C5B  H52A  single    0.970  0.020  1.090
 FDA  C4B  O4B   single    1.431  0.020  1.431
 FDA  C4B  C3B   single    1.521  0.020  1.521
 FDA  C4B  H4B   single    0.970  0.020  1.090
 FDA  O4B  C1B   single    1.396  0.020  1.396
 FDA  C3B  O3B   single    1.404  0.020  1.404
 FDA  C3B  C2B   single    1.532  0.020  1.532
 FDA  C3B  H3B   single    0.970  0.020  1.090
 FDA  O3B  HO3A  single    0.850  0.020  0.980
 FDA  C2B  O2B   single    1.396  0.020  1.396
 FDA  C2B  C1B   single    1.530  0.020  1.530
 FDA  C2B  H2B   single    0.970  0.020  1.090
 FDA  O2B  HO2A  single    0.850  0.020  0.980
 FDA  C1B  N9A   single    1.444  0.020  1.444
 FDA  C1B  H1B   single    0.970  0.020  1.090
 FDA  N9A  C8A   aromatic  1.371  0.020  1.371
 FDA  N9A  C4A   aromatic  1.365  0.020  1.365
 FDA  C8A  N7A   aromatic  1.302  0.020  1.302
 FDA  C8A  H8A   single    0.930  0.020  1.080
 FDA  N7A  C5A   aromatic  1.370  0.020  1.370
 FDA  C5A  C6A   aromatic  1.407  0.020  1.407
 FDA  C5A  C4A   aromatic  1.386  0.020  1.386
 FDA  C6A  N6A   single    1.334  0.020  1.334
 FDA  C6A  N1A   aromatic  1.338  0.020  1.338
 FDA  N6A  H61A  single    0.860  0.020  1.020
 FDA  N6A  H62A  single    0.860  0.020  1.020
 FDA  N1A  C2A   aromatic  1.331  0.020  1.331
 FDA  C2A  N3A   aromatic  1.321  0.020  1.321
 FDA  C2A  H2A   single    0.930  0.020  1.080
 FDA  N3A  C4A   aromatic  1.332  0.020  1.332
 FDA  N1   C2    single    1.367  0.020  1.367
 FDA  N1   C10   single    1.371  0.020  1.371
 FDA  N1   HN1   single    0.860  0.020  1.020
 FDA  C2   O2    double    1.215  0.020  1.215
 FDA  C2   N3    single    1.369  0.020  1.369
 FDA  N3   C4    single    1.386  0.020  1.386
 FDA  N3   HN3   single    0.860  0.020  1.020
 FDA  C4   O4    double    1.222  0.020  1.222
 FDA  C4   C4X   single    1.433  0.020  1.433
 FDA  C4X  N5    single    1.400  0.020  1.400
 FDA  C4X  C10   double    1.354  0.020  1.354
 FDA  N5   C5X   single    1.391  0.020  1.391
 FDA  N5   HN5   single    0.890  0.020  1.040
 FDA  C5X  C6    aromatic  1.389  0.020  1.389
 FDA  C5X  C9A   aromatic  1.396  0.020  1.396
 FDA  C6   C7    aromatic  1.392  0.020  1.392
 FDA  C6   H6    single    0.930  0.020  1.080
 FDA  C7   C7M   single    1.501  0.020  1.501
 FDA  C7   C8    aromatic  1.398  0.020  1.398
 FDA  C7M  HM71  single    0.970  0.020  1.090
 FDA  C7M  HM72  single    0.970  0.020  1.090
 FDA  C7M  HM73  single    0.970  0.020  1.090
 FDA  C8   C8M   single    1.501  0.020  1.501
 FDA  C8   C9    aromatic  1.393  0.020  1.393
 FDA  C8M  HM81  single    0.970  0.020  1.090
 FDA  C8M  HM82  single    0.970  0.020  1.090
 FDA  C8M  HM83  single    0.970  0.020  1.090
 FDA  C9   C9A   aromatic  1.385  0.020  1.385
 FDA  C9   H9    single    0.930  0.020  1.080
 FDA  C9A  N10   single    1.422  0.020  1.422
 FDA  N10  C10   single    1.376  0.020  1.376
 FDA  N10  C1'   single    1.461  0.020  1.461
 FDA  C1'  C2'   single    1.532  0.020  1.532
 FDA  C1'  H1'1  single    0.970  0.020  1.090
 FDA  C1'  H1'2  single    0.970  0.020  1.090
 FDA  C2'  O2'   single    1.401  0.020  1.401
 FDA  C2'  C3'   single    1.541  0.020  1.541
 FDA  C2'  H2'   single    0.970  0.020  1.090
 FDA  O2'  HO2'  single    0.850  0.020  0.980
 FDA  C3'  O3'   single    1.411  0.020  1.411
 FDA  C3'  C4'   single    1.542  0.020  1.542
 FDA  C3'  H3'   single    0.970  0.020  1.090
 FDA  O3'  HO3'  single    0.850  0.020  0.980
 FDA  C4'  O4'   single    1.411  0.020  1.411
 FDA  C4'  C5'   single    1.524  0.020  1.524
 FDA  C4'  H4'   single    0.970  0.020  1.090
 FDA  O4'  HO4'  single    0.850  0.020  0.980
 FDA  C5'  O5'   single    1.413  0.020  1.413
 FDA  C5'  H5'1  single    0.970  0.020  1.090
 FDA  C5'  H5'2  single    0.970  0.020  1.090
 FDA  O5'  P     single    1.645  0.020  1.645
 FDA  P    O1P   deloc     1.496  0.020  1.496
 FDA  P    O2P   deloc     1.496  0.020  1.496
 FDA  P    O3P   single    1.642  0.020  1.642

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
 FDA  O3P   PA   O5B    93.07  3.000
 FDA  O3P   PA   O2A   110.94  3.000
 FDA  O5B   PA   O2A   109.31  3.000
 FDA  O3P   PA   O1A   110.63  3.000
 FDA  O5B   PA   O1A   109.40  3.000
 FDA  O2A   PA   O1A   120.12  3.000
 FDA  C5B   O5B  PA    116.96  3.000
 FDA  H52A  C5B  H51A  106.84  3.000
 FDA  H52A  C5B  C4B   108.19  3.000
 FDA  H51A  C5B  C4B   110.16  3.000
 FDA  H52A  C5B  O5B   111.24  3.000
 FDA  H51A  C5B  O5B   111.59  3.000
 FDA  C4B   C5B  O5B   108.76  3.000
 FDA  H4B   C4B  C3B   111.17  3.000
 FDA  H4B   C4B  O4B   107.87  3.000
 FDA  C3B   C4B  O4B   105.69  3.000
 FDA  H4B   C4B  C5B   109.24  3.000
 FDA  C3B   C4B  C5B   111.76  3.000
 FDA  O4B   C4B  C5B   111.01  3.000
 FDA  C1B   O4B  C4B   110.94  3.000
 FDA  H3B   C3B  C2B   111.83  3.000
 FDA  H3B   C3B  O3B   111.66  3.000
 FDA  C2B   C3B  O3B   110.93  3.000
 FDA  H3B   C3B  C4B   111.98  3.000
 FDA  C2B   C3B  C4B   100.94  3.000
 FDA  O3B   C3B  C4B   109.02  3.000
 FDA  HO3A  O3B  C3B   107.91  3.000
 FDA  H2B   C2B  C1B   109.48  3.000
 FDA  H2B   C2B  O2B   111.51  3.000
 FDA  C1B   C2B  O2B   109.94  3.000
 FDA  H2B   C2B  C3B   109.24  3.000
 FDA  C1B   C2B  C3B   101.23  3.000
 FDA  O2B   C2B  C3B   114.91  3.000
 FDA  HO2A  O2B  C2B   108.83  3.000
 FDA  H1B   C1B  N9A   106.14  3.000
 FDA  H1B   C1B  C2B   109.97  3.000
 FDA  N9A   C1B  C2B   113.89  3.000
 FDA  H1B   C1B  O4B   111.58  3.000
 FDA  N9A   C1B  O4B   109.25  3.000
 FDA  C2B   C1B  O4B   106.10  3.000
 FDA  C4A   N9A  C8A   106.49  3.000
 FDA  C4A   N9A  C1B   125.89  3.000
 FDA  C8A   N9A  C1B   127.61  3.000
 FDA  H8A   C8A  N7A   124.37  3.000
 FDA  H8A   C8A  N9A   122.65  3.000
 FDA  N7A   C8A  N9A   112.96  3.000
 FDA  C5A   N7A  C8A   104.65  3.000
 FDA  C4A   C5A  C6A   116.30  3.000
 FDA  C4A   C5A  N7A   110.79  3.000
 FDA  C6A   C5A  N7A   132.90  3.000
 FDA  N1A   C6A  N6A   119.29  3.000
 FDA  N1A   C6A  C5A   117.99  3.000
 FDA  N6A   C6A  C5A   122.72  3.000
 FDA  H62A  N6A  H61A  118.46  3.000
 FDA  H62A  N6A  C6A   121.20  3.000
 FDA  H61A  N6A  C6A   120.34  3.000
 FDA  C2A   N1A  C6A   119.09  3.000
 FDA  H2A   C2A  N3A   116.14  3.000
 FDA  H2A   C2A  N1A   115.40  3.000
 FDA  N3A   C2A  N1A   128.47  3.000
 FDA  C4A   N3A  C2A   111.73  3.000
 FDA  N3A   C4A  C5A   126.42  3.000
 FDA  N3A   C4A  N9A   128.46  3.000
 FDA  C5A   C4A  N9A   105.12  3.000
 FDA  HN1   N1   C10   119.53  3.000
 FDA  HN1   N1   C2    116.25  3.000
 FDA  C10   N1   C2    123.86  3.000
 FDA  N3    C2   O2    123.16  3.000
 FDA  N3    C2   N1    113.89  3.000
 FDA  O2    C2   N1    122.95  3.000
 FDA  HN3   N3   C4    116.73  3.000
 FDA  HN3   N3   C2    116.04  3.000
 FDA  C4    N3   C2    127.23  3.000
 FDA  C4X   C4   O4    124.39  3.000
 FDA  C4X   C4   N3    114.56  3.000
 FDA  O4    C4   N3    121.03  3.000
 FDA  C10   C4X  N5    120.32  3.000
 FDA  C10   C4X  C4    120.01  3.000
 FDA  N5    C4X  C4    119.66  3.000
 FDA  HN5   N5   C5X   115.22  3.000
 FDA  HN5   N5   C4X   113.92  3.000
 FDA  C5X   N5   C4X   115.97  3.000
 FDA  C9A   C5X  C6    118.99  3.000
 FDA  C9A   C5X  N5    119.37  3.000
 FDA  C6    C5X  N5    121.64  3.000
 FDA  H6    C6   C7    119.45  3.000
 FDA  H6    C6   C5X   118.66  3.000
 FDA  C7    C6   C5X   121.89  3.000
 FDA  C8    C7   C7M   120.76  3.000
 FDA  C8    C7   C6    119.13  3.000
 FDA  C7M   C7   C6    120.11  3.000
 FDA  HM73  C7M  HM72  107.77  3.000
 FDA  HM73  C7M  HM71  107.60  3.000
 FDA  HM72  C7M  HM71  106.66  3.000
 FDA  HM73  C7M  C7    111.45  3.000
 FDA  HM72  C7M  C7    111.60  3.000
 FDA  HM71  C7M  C7    111.51  3.000
 FDA  C9    C8   C8M   120.35  3.000
 FDA  C9    C8   C7    118.69  3.000
 FDA  C8M   C8   C7    120.96  3.000
 FDA  HM83  C8M  HM82  107.50  3.000
 FDA  HM83  C8M  HM81  107.55  3.000
 FDA  HM82  C8M  HM81  106.64  3.000
 FDA  HM83  C8M  C8    111.37  3.000
 FDA  HM82  C8M  C8    111.80  3.000
 FDA  HM81  C8M  C8    111.73  3.000
 FDA  H9    C9   C9A   119.11  3.000
 FDA  H9    C9   C8    118.78  3.000
 FDA  C9A   C9   C8    122.11  3.000
 FDA  N10   C9A  C9    120.66  3.000
 FDA  N10   C9A  C5X   120.18  3.000
 FDA  C9    C9A  C5X   119.14  3.000
 FDA  N10   C10  C4X   122.14  3.000
 FDA  N10   C10  N1    117.47  3.000
 FDA  C4X   C10  N1    120.39  3.000
 FDA  H1'2  C1'  H1'1  105.52  3.000
 FDA  H1'2  C1'  C2'   109.88  3.000
 FDA  H1'1  C1'  C2'   110.30  3.000
 FDA  H1'2  C1'  N10   107.54  3.000
 FDA  H1'1  C1'  N10   110.32  3.000
 FDA  C2'   C1'  N10   112.97  3.000
 FDA  H2'   C2'  C3'   107.09  3.000
 FDA  H2'   C2'  O2'   104.93  3.000
 FDA  C3'   C2'  O2'   114.85  3.000
 FDA  H2'   C2'  C1'   109.00  3.000
 FDA  C3'   C2'  C1'   109.46  3.000
 FDA  O2'   C2'  C1'   111.21  3.000
 FDA  HO2'  O2'  C2'   109.42  3.000
 FDA  H3'   C3'  C4'   106.89  3.000
 FDA  H3'   C3'  O3'   104.90  3.000
 FDA  C4'   C3'  O3'   113.38  3.000
 FDA  H3'   C3'  C2'   108.93  3.000
 FDA  C4'   C3'  C2'   113.22  3.000
 FDA  O3'   C3'  C2'   109.08  3.000
 FDA  HO3'  O3'  C3'   109.12  3.000
 FDA  H4'   C4'  C5'   108.26  3.000
 FDA  H4'   C4'  O4'   105.87  3.000
 FDA  C5'   C4'  O4'   111.38  3.000
 FDA  H4'   C4'  C3'   109.68  3.000
 FDA  C5'   C4'  C3'   111.22  3.000
 FDA  O4'   C4'  C3'   110.27  3.000
 FDA  HO4'  O4'  C4'   108.51  3.000
 FDA  H5'2  C5'  H5'1  107.20  3.000
 FDA  H5'2  C5'  O5'   110.46  3.000
 FDA  H5'1  C5'  O5'   111.25  3.000
 FDA  H5'2  C5'  C4'   109.99  3.000
 FDA  H5'1  C5'  C4'   109.55  3.000
 FDA  O5'   C5'  C4'   108.40  3.000
 FDA  P     O5'  C5'   116.75  3.000
 FDA  O3P   P    O2P   110.62  3.000
 FDA  O3P   P    O1P   109.06  3.000
 FDA  O2P   P    O1P   120.53  3.000
 FDA  O3P   P    O5'    94.28  3.000
 FDA  O2P   P    O5'   109.93  3.000
 FDA  O1P   P    O5'   109.24  3.000
 FDA  P     O3P  PA    123.84  3.000
 FDA  C1'   N10  C10   118.24  3.000
 FDA  C1'   N10  C9A   119.22  3.000
 FDA  C10   N10  C9A   115.02  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
 FDA  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 FDA  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 FDA  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 FDA  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 FDA  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 FDA  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 FDA  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 FDA  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 FDA  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 FDA  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 FDA  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 FDA  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 FDA  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 FDA  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 FDA  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 FDA  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 FDA  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 FDA  CONST_18  C8    C7   C6   C5X     0.00   0.0  0
 FDA  CONST_19  C8    C9   C9A  C5X     0.00   0.0  0
 FDA  CONST_20  C9    C9A  C5X  C6      0.00   0.0  0
 FDA  CONST_21  C9    C8   C7   C6      0.00   0.0  0
 FDA  CONST_22  C9A   C5X  C6   C7      0.00   0.0  0
 FDA  CONST_23  C9A   C9   C8   C7      0.00   0.0  0
 FDA  CONST_24  N7A   C8A  N9A  C1B   180.00   0.0  0
 FDA  CONST_25  C5A   C4A  N9A  C1B   180.00   0.0  0
 FDA  CONST_26  N3A   C4A  N9A  C1B     0.00   0.0  0
 FDA  CONST_27  C4    N3   C2   N1      0.00   0.0  0
 FDA  CONST_29  C4X   C10  N1   C2      0.00   0.0  0
 FDA  CONST_30  N10   C10  N1   C2    180.00   0.0  0
 FDA  CONST_31  C4X   C4   N3   C2      0.00   0.0  0
 FDA  CONST_32  C10   N1   C2   N3      0.00   0.0  0
 FDA  CONST_34  N6A   C6A  C5A  N7A     0.00   0.0  0
 FDA  CONST_35  C4A   C5A  C6A  N6A   180.00   0.0  0
 FDA  CONST_36  C2A   N1A  C6A  N6A   180.00   0.0  0
 FDA  CONST_37  C7M   C7   C6   C5X   180.00   0.0  0
 FDA  CONST_38  C8M   C8   C7   C6    180.00   0.0  0
 FDA  CONST_39  C9    C8   C7   C7M   180.00   0.0  0
 FDA  CONST_40  C9A   C9   C8   C8M   180.00   0.0  0
 FDA  CONST_42  O4    C4   N3   C2    180.00   0.0  0
 FDA  CONST_43  C10   N1   C2   O2    180.00   0.0  0
 FDA  CONST_44  C4    N3   C2   O2    180.00   0.0  0
 FDA  CONST_46  H8A   C8A  N9A  C1B     0.00   0.0  0
 FDA  CONST_47  H2A   C2A  N1A  C6A   180.00   0.0  0
 FDA  CONST_48  H6    C6   C5X  N5      0.00   0.0  0
 FDA  CONST_49  H9    C9   C9A  C5X   180.00   0.0  0
 FDA  CONST_50  HN3   N3   C2   N1    180.00   0.0  0
 FDA  CONST_51  HN1   N1   C2   N3    180.00   0.0  0
 FDA  CONST_52  H61A  N6A  C6A  C5A   180.00   0.0  0
 FDA  CONST_53  H62A  N6A  C6A  C5A     0.00   0.0  0
 FDA  Var_01    C2'   C1'  N10  C9A    87.96  30.0  3
 FDA  Var_02    HM71  C7M  C7   C6    115.88  30.0  2
 FDA  Var_03    HM81  C8M  C8   C7    -60.30  30.0  2
 FDA  Var_04    C4B   C5B  O5B  PA   -153.90  30.0  3
 FDA  Var_05    O5'   P    O3P  PA   -137.49  30.0  1
 FDA  Var_06    O3P   PA   O5B  C5B   178.10  30.0  1
 FDA  Var_07    H5'1  C5'  O5'  P      39.32  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
 FDA  chir_02  C4B  C5B  O4B  C3B  negativ
 FDA  chir_03  C3B  O3B  C4B  C2B  positiv
 FDA  chir_04  C2B  O2B  C3B  C1B  positiv
 FDA  chir_05  C1B  O4B  N9A  C2B  negativ
 FDA  chir_06  C2'  C1'  O2'  C3'  positiv
 FDA  chir_07  C3'  O3'  C2'  C4'  negativ
 FDA  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
 FDA  plan-1  C1B   0.020
 FDA  plan-1  N9A   0.020
 FDA  plan-1  C8A   0.020
 FDA  plan-1  N7A   0.020
 FDA  plan-1  C5A   0.020
 FDA  plan-1  C6A   0.020
 FDA  plan-1  N6A   0.020
 FDA  plan-1  N1A   0.020
 FDA  plan-1  C2A   0.020
 FDA  plan-1  N3A   0.020
 FDA  plan-1  C4A   0.020
 FDA  plan-1  H8A   0.020
 FDA  plan-1  H2A   0.020
 FDA  plan-2  N1    0.020
 FDA  plan-2  C2    0.020
 FDA  plan-2  O2    0.020
 FDA  plan-2  N3    0.020
 FDA  plan-2  C4    0.020
 FDA  plan-2  O4    0.020
 FDA  plan-2  C4X   0.020
 FDA  plan-2  N5    0.020
 FDA  plan-2  C5X   0.020
 FDA  plan-2  C6    0.020
 FDA  plan-2  C7    0.020
 FDA  plan-2  C7M   0.020
 FDA  plan-2  C8    0.020
 FDA  plan-2  C8M   0.020
 FDA  plan-2  C9    0.020
 FDA  plan-2  C9A   0.020
 FDA  plan-2  C10   0.020
 FDA  plan-2  C1'   0.020
 FDA  plan-2  HN1   0.020
 FDA  plan-2  HN3   0.020
 FDA  plan-2  HN5   0.020
 FDA  plan-2  H6    0.020
 FDA  plan-2  H9    0.020
 FDA  plan-2  N10   0.020
 FDA  plan-3  C6A   0.020
 FDA  plan-3  N6A   0.020
 FDA  plan-3  H61A  0.020
 FDA  plan-3  H62A  0.020

