# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Oct  4 00:08:13 2022
#   Inital geometry file: a 212 line input string
#   Ligand name: a 2 line input string
#   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)n5c[nH+]c6c(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
 FAE  FAE  "FLAVIN-N7 PROTONATED-ADENINE DINUCLEOTIDE"  ligand  87  53  .  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
;

data_comp_FAE
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
 FAE  PA    P  P     0   1.498  21.8850  -1.2516  23.8641
 FAE  O1A   O  O     0  -0.668  21.7410  -2.6548  23.4556
 FAE  O2A   O  OH1   0  -0.724  20.8672  -0.1731  23.2973
 FAE  O5B   O  O2    0  -0.569  21.8860  -1.1071  25.4482
 FAE  C5B   C  CH2   0  -0.202  22.0114   0.1561  26.1057
 FAE  C4B   C  CR15  0  -0.045  21.1572   0.1019  27.3634
 FAE  O4B   O  O     0  -0.489  21.3624   1.3102  28.1058
 FAE  C3B   C  CR15  0  -0.018  19.6578   0.0387  27.1118
 FAE  O3B   O  OH1   0  -0.659  19.0580  -0.5125  28.2513
 FAE  C2B   C  CR15  0  -0.052  19.3064   1.5183  26.9543
 FAE  O2B   O  OH1   0  -0.667  17.9633   1.7446  27.2236
 FAE  C1B   C  CR15  0   0.224  20.2819   2.1626  27.9616
 FAE  N9A   N  NR5   0  -0.541  20.7779   3.4612  27.4710
 FAE  C8A   C  CR15  0   0.273  22.0446   3.8475  27.3489
 FAE  N7A   N  NR15  1  -0.632  22.0893   5.0954  26.9256
 FAE  C5A   C  CR56  0   0.176  20.8030   5.5569  26.7642
 FAE  C6A   C  CR6   0   0.532  20.1968   6.7630  26.3500
 FAE  N6A   N  NH2   0  -0.804  20.8622   7.8493  25.9908
 FAE  N1A   N  N     0  -0.458  18.8595   6.7769  26.3300
 FAE  C2A   C  CR16  0   0.090  18.1722   5.7008  26.6780
 FAE  N3A   N  N     0  -0.507  18.6455   4.5296  27.0801
 FAE  C4A   C  CR56  0   0.543  19.9712   4.5154  27.1101
 FAE  O3P   O  O2    0  -0.706  23.2443  -0.5006  23.4152
 FAE  N1    N  N     0  -0.548  21.0702  -0.7086  14.7436
 FAE  C2    C  C     0   0.570  21.2232  -1.4359  13.6064
 FAE  O2    O  O     0  -0.458  22.3060  -1.8259  13.2194
 FAE  N3    N  NH1   0  -0.718  20.0873  -1.7493  12.8538
 FAE  C4    C  C     0   0.547  18.8020  -1.3920  13.1306
 FAE  O4    O  O     0  -0.418  17.8616  -1.6951  12.4314
 FAE  C4X   C  CR6   0  -0.037  18.6743  -0.5934  14.3720
 FAE  N5    N  N     0  -0.347  17.5029  -0.1946  14.7301
 FAE  C5X   C  CR66  0   0.176  17.3849   0.5339  15.8612
 FAE  C6    C  CR16  0  -0.360  16.1037   0.9643  16.2489
 FAE  C7    C  CR6   0   0.075  15.9060   1.7059  17.3836
 FAE  C7M   C  CH3   0  -0.736  14.5353   2.1538  17.7865
 FAE  C8    C  CR6   0   0.089  17.0363   2.0330  18.1776
 FAE  C8M   C  CH3   0  -0.735  16.8551   2.8302  19.4309
 FAE  C9    C  CR16  0  -0.365  18.2999   1.6134  17.8142
 FAE  C9A   C  CR66  0   0.449  18.5070   0.8634  16.6511
 FAE  N10   N  NR6   0  -0.565  19.7475   0.4409  16.2273
 FAE  C10   C  CR6   0   0.564  19.8831  -0.3074  15.1020
 FAE  C1'   C  CH2   0  -0.375  20.9645   0.7818  16.9636
 FAE  C2'   C  CH1   0   0.046  21.3687  -0.3178  17.9419
 FAE  O2'   O  OH1   0  -0.677  20.2371  -0.6406  18.7062
 FAE  C3'   C  CH1   0  -0.023  22.5404   0.1816  18.8100
 FAE  O3'   O  OH1   0  -0.667  23.5983   0.6410  17.9992
 FAE  C4'   C  CH1   0   0.008  23.1209  -0.9242  19.6971
 FAE  O4'   O  OH1   0  -0.675  22.0803  -1.4295  20.5092
 FAE  C5'   C  CH2   0  -0.195  24.2487  -0.3647  20.5570
 FAE  O5'   O  O2    0  -0.578  24.6537  -1.3788  21.4901
 FAE  P     P  P     0   1.482  24.6826  -1.1579  23.0596
 FAE  O1P   O  O     0  -0.666  25.0185  -2.3923  23.7797
 FAE  O2P   O  OH1   0  -0.722  25.5377   0.1491  23.3536
 FAE  HOA2  H  HOH1  0   0.509  19.9365  -0.4359  23.3431
 FAE  H51A  H  HCH2  0   0.277  23.0572   0.3140  26.3758
 FAE  H52A  H  HCH2  0   0.250  21.7026   0.9818  25.4587
 FAE  H4B   H  HCR5  0   0.288  21.4857  -0.7325  27.9875
 FAE  H3B   H  HCR5  0   0.264  19.4110  -0.5239  26.2035
 FAE  HO3A  H  HOH1  0   0.455  18.1136  -0.3218  28.2228
 FAE  H2B   H  HCR5  0   0.258  19.5815   1.8406  25.9399
 FAE  HO2A  H  HOH1  0   0.469  17.8159   2.7050  27.1752
 FAE  H1B   H  HCR5  0   0.297  19.7995   2.3585  28.9245
 FAE  H8A   H  HCR5  0   0.376  22.9104   3.2424  27.5614
 FAE  H7A   H  HNR5  0   0.470  22.9477   5.6033  26.7496
 FAE  H61A  H  HNH2  0   0.421  20.3528   8.6706  25.7064
 FAE  H62A  H  HNH2  0   0.430  21.8671   7.8960  25.9841
 FAE  H2A   H  HCR6  0   0.281  17.0937   5.7888  26.6271
 FAE  H6    H  HCR6  0   0.272  15.2714   0.6861  15.6141
 FAE  HM71  H  HCH3  0   0.251  14.2644   1.7685  18.7711
 FAE  HM72  H  HCH3  0   0.251  14.4712   3.2421  17.8433
 FAE  HM73  H  HCH3  0   0.259  13.7860   1.8110  17.0753
 FAE  HM81  H  HCH3  0   0.258  16.1874   2.3192  20.1272
 FAE  HM82  H  HCH3  0   0.261  17.8030   3.0028  19.9361
 FAE  HM83  H  HCH3  0   0.257  16.4022   3.8005  19.2176
 FAE  H9    H  HCR6  0   0.279  19.1201   1.8646  18.4686
 FAE  H1'1  H  HCH2  0   0.306  21.7499   0.9390  16.2306
 FAE  H1'2  H  HCH2  0   0.290  20.8019   1.7270  17.4776
 FAE  H2'   H  HCH1  0   0.218  21.7192  -1.1844  17.3617
 FAE  HO2'  H  HOH1  0   0.456  20.5450  -1.1602  19.4638
 FAE  H3'   H  HCH1  0   0.241  22.1559   0.9838  19.4574
 FAE  HO3'  H  HOH1  0   0.466  23.5406   1.5966  17.9123
 FAE  H4'   H  HCH1  0   0.247  23.5207  -1.7165  19.0501
 FAE  HO4'  H  HOH1  0   0.470  22.2923  -2.3252  20.7916
 FAE  H5'1  H  HCH2  0   0.266  25.1147  -0.1104  19.9495
 FAE  H5'2  H  HCH2  0   0.243  23.9139   0.5414  21.0695
 FAE  HOP2  H  HOH1  0   0.507  26.4956   0.0308  23.2757
 FAE  HN3   H  HNH1  0   0.420  20.2436  -2.2953  12.0148

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
 FAE  PA   O1A   double    1.468  0.020  1.468
 FAE  PA   O2A   single    1.588  0.020  1.588
 FAE  PA   O5B   single    1.591  0.020  1.591
 FAE  PA   O3P   single    1.617  0.020  1.617
 FAE  O2A  HOA2  single    0.850  0.020  0.980
 FAE  O5B  C5B   single    1.430  0.020  1.430
 FAE  C5B  C4B   single    1.521  0.020  1.521
 FAE  C5B  H51A  single    0.970  0.020  1.090
 FAE  C5B  H52A  single    0.970  0.020  1.090
 FAE  C4B  O4B   single    1.433  0.020  1.433
 FAE  C4B  C3B   single    1.522  0.020  1.522
 FAE  C4B  H4B   single    0.970  0.020  1.090
 FAE  O4B  C1B   single    1.384  0.020  1.384
 FAE  C3B  O3B   single    1.401  0.020  1.401
 FAE  C3B  C2B   single    1.529  0.020  1.529
 FAE  C3B  H3B   single    0.970  0.020  1.090
 FAE  O3B  HO3A  single    0.850  0.020  0.980
 FAE  C2B  O2B   single    1.388  0.020  1.388
 FAE  C2B  C1B   single    1.543  0.020  1.543
 FAE  C2B  H2B   single    0.970  0.020  1.090
 FAE  O2B  HO2A  single    0.850  0.020  0.980
 FAE  C1B  N9A   single    1.474  0.020  1.474
 FAE  C1B  H1B   single    0.970  0.020  1.090
 FAE  N9A  C8A   aromatic  1.330  0.020  1.330
 FAE  N9A  C4A   aromatic  1.376  0.020  1.376
 FAE  C8A  N7A   aromatic  1.319  0.020  1.319
 FAE  C8A  H8A   single    0.930  0.020  1.080
 FAE  N7A  C5A   aromatic  1.376  0.020  1.376
 FAE  N7A  H7A   single    0.860  0.020  1.020
 FAE  C5A  C6A   aromatic  1.412  0.020  1.412
 FAE  C5A  C4A   aromatic  1.377  0.020  1.377
 FAE  C6A  N6A   single    1.324  0.020  1.324
 FAE  C6A  N1A   aromatic  1.338  0.020  1.338
 FAE  N6A  H61A  single    0.860  0.020  1.020
 FAE  N6A  H62A  single    0.860  0.020  1.020
 FAE  N1A  C2A   aromatic  1.323  0.020  1.323
 FAE  C2A  N3A   aromatic  1.326  0.020  1.326
 FAE  C2A  H2A   single    0.930  0.020  1.080
 FAE  N3A  C4A   aromatic  1.326  0.020  1.326
 FAE  O3P  P     single    1.621  0.020  1.621
 FAE  N1   C2    single    1.359  0.020  1.359
 FAE  N1   C10   double    1.303  0.020  1.303
 FAE  C2   O2    double    1.214  0.020  1.214
 FAE  C2   N3    single    1.398  0.020  1.398
 FAE  N3   C4    single    1.362  0.020  1.362
 FAE  N3   HN3   single    0.860  0.020  1.020
 FAE  C4   O4    double    1.210  0.020  1.210
 FAE  C4   C4X   single    1.482  0.020  1.482
 FAE  C4X  N5    double    1.288  0.020  1.288
 FAE  C4X  C10   single    1.441  0.020  1.441
 FAE  N5   C5X   single    1.350  0.020  1.350
 FAE  C5X  C6    aromatic  1.406  0.020  1.406
 FAE  C5X  C9A   aromatic  1.411  0.020  1.411
 FAE  C6   C7    aromatic  1.370  0.020  1.370
 FAE  C6   H6    single    0.930  0.020  1.080
 FAE  C7   C7M   single    1.497  0.020  1.497
 FAE  C7   C8    aromatic  1.420  0.020  1.420
 FAE  C7M  HM71  single    0.970  0.020  1.090
 FAE  C7M  HM72  single    0.970  0.020  1.090
 FAE  C7M  HM73  single    0.970  0.020  1.090
 FAE  C8   C8M   single    1.496  0.020  1.496
 FAE  C8   C9    aromatic  1.380  0.020  1.380
 FAE  C8M  HM81  single    0.970  0.020  1.090
 FAE  C8M  HM82  single    0.970  0.020  1.090
 FAE  C8M  HM83  single    0.970  0.020  1.090
 FAE  C9   C9A   aromatic  1.399  0.020  1.399
 FAE  C9   H9    single    0.930  0.020  1.080
 FAE  C9A  N10   single    1.377  0.020  1.377
 FAE  N10  C10   single    1.358  0.020  1.358
 FAE  N10  C1'   single    1.463  0.020  1.463
 FAE  C1'  C2'   single    1.526  0.020  1.526
 FAE  C1'  H1'1  single    0.970  0.020  1.090
 FAE  C1'  H1'2  single    0.970  0.020  1.090
 FAE  C2'  O2'   single    1.403  0.020  1.403
 FAE  C2'  C3'   single    1.541  0.020  1.541
 FAE  C2'  H2'   single    0.970  0.020  1.090
 FAE  O2'  HO2'  single    0.850  0.020  0.980
 FAE  C3'  O3'   single    1.410  0.020  1.410
 FAE  C3'  C4'   single    1.532  0.020  1.532
 FAE  C3'  H3'   single    0.970  0.020  1.090
 FAE  O3'  HO3'  single    0.850  0.020  0.980
 FAE  C4'  O4'   single    1.413  0.020  1.413
 FAE  C4'  C5'   single    1.525  0.020  1.525
 FAE  C4'  H4'   single    0.970  0.020  1.090
 FAE  O4'  HO4'  single    0.850  0.020  0.980
 FAE  C5'  O5'   single    1.436  0.020  1.436
 FAE  C5'  H5'1  single    0.970  0.020  1.090
 FAE  C5'  H5'2  single    0.970  0.020  1.090
 FAE  O5'  P     single    1.585  0.020  1.585
 FAE  P    O1P   double    1.468  0.020  1.468
 FAE  P    O2P   single    1.589  0.020  1.589
 FAE  O2P  HOP2  single    0.850  0.020  0.980

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
 FAE  O3P   PA   O5B   103.52  3.000
 FAE  O3P   PA   O2A    97.14  3.000
 FAE  O5B   PA   O2A   107.11  3.000
 FAE  O3P   PA   O1A   116.69  3.000
 FAE  O5B   PA   O1A   111.34  3.000
 FAE  O2A   PA   O1A   119.14  3.000
 FAE  HOA2  O2A  PA    114.51  3.000
 FAE  C5B   O5B  PA    122.58  3.000
 FAE  H52A  C5B  H51A  107.93  3.000
 FAE  H52A  C5B  C4B   110.95  3.000
 FAE  H51A  C5B  C4B   109.79  3.000
 FAE  H52A  C5B  O5B   111.73  3.000
 FAE  H51A  C5B  O5B   109.00  3.000
 FAE  C4B   C5B  O5B   107.42  3.000
 FAE  H4B   C4B  C3B   111.04  3.000
 FAE  H4B   C4B  O4B   107.75  3.000
 FAE  C3B   C4B  O4B   105.17  3.000
 FAE  H4B   C4B  C5B   109.31  3.000
 FAE  C3B   C4B  C5B   114.71  3.000
 FAE  O4B   C4B  C5B   108.53  3.000
 FAE  C1B   O4B  C4B   110.72  3.000
 FAE  H3B   C3B  C2B   111.07  3.000
 FAE  H3B   C3B  O3B   112.06  3.000
 FAE  C2B   C3B  O3B   111.48  3.000
 FAE  H3B   C3B  C4B   112.33  3.000
 FAE  C2B   C3B  C4B   101.73  3.000
 FAE  O3B   C3B  C4B   107.68  3.000
 FAE  HO3A  O3B  C3B   108.52  3.000
 FAE  H2B   C2B  C1B   108.76  3.000
 FAE  H2B   C2B  O2B   111.92  3.000
 FAE  C1B   C2B  O2B   114.64  3.000
 FAE  H2B   C2B  C3B   108.74  3.000
 FAE  C1B   C2B  C3B   101.04  3.000
 FAE  O2B   C2B  C3B   111.11  3.000
 FAE  HO2A  O2B  C2B   107.33  3.000
 FAE  H1B   C1B  N9A   106.46  3.000
 FAE  H1B   C1B  C2B   111.73  3.000
 FAE  N9A   C1B  C2B   111.30  3.000
 FAE  H1B   C1B  O4B   111.27  3.000
 FAE  N9A   C1B  O4B   108.34  3.000
 FAE  C2B   C1B  O4B   107.72  3.000
 FAE  C4A   N9A  C8A   108.17  3.000
 FAE  C4A   N9A  C1B   124.41  3.000
 FAE  C8A   N9A  C1B   127.36  3.000
 FAE  H8A   C8A  N7A   124.59  3.000
 FAE  H8A   C8A  N9A   125.74  3.000
 FAE  N7A   C8A  N9A   109.67  3.000
 FAE  H7A   N7A  C5A   127.13  3.000
 FAE  H7A   N7A  C8A   123.99  3.000
 FAE  C5A   N7A  C8A   108.87  3.000
 FAE  C4A   C5A  C6A   117.41  3.000
 FAE  C4A   C5A  N7A   106.35  3.000
 FAE  C6A   C5A  N7A   136.24  3.000
 FAE  N1A   C6A  N6A   119.35  3.000
 FAE  N1A   C6A  C5A   116.26  3.000
 FAE  N6A   C6A  C5A   124.39  3.000
 FAE  H62A  N6A  H61A  117.74  3.000
 FAE  H62A  N6A  C6A   122.83  3.000
 FAE  H61A  N6A  C6A   119.44  3.000
 FAE  C2A   N1A  C6A   120.46  3.000
 FAE  H2A   C2A  N3A   116.20  3.000
 FAE  H2A   C2A  N1A   116.02  3.000
 FAE  N3A   C2A  N1A   127.78  3.000
 FAE  C4A   N3A  C2A   111.92  3.000
 FAE  N3A   C4A  C5A   126.16  3.000
 FAE  N3A   C4A  N9A   126.90  3.000
 FAE  C5A   C4A  N9A   106.94  3.000
 FAE  P     O3P  PA    128.22  3.000
 FAE  C10   N1   C2    119.84  3.000
 FAE  N3    C2   O2    118.74  3.000
 FAE  N3    C2   N1    118.62  3.000
 FAE  O2    C2   N1    122.63  3.000
 FAE  HN3   N3   C4    117.08  3.000
 FAE  HN3   N3   C2    116.18  3.000
 FAE  C4    N3   C2    126.74  3.000
 FAE  C4X   C4   O4    123.50  3.000
 FAE  C4X   C4   N3    113.14  3.000
 FAE  O4    C4   N3    123.36  3.000
 FAE  C10   C4X  N5    124.10  3.000
 FAE  C10   C4X  C4    117.33  3.000
 FAE  N5    C4X  C4    118.57  3.000
 FAE  C5X   N5   C4X   118.64  3.000
 FAE  C9A   C5X  C6    119.91  3.000
 FAE  C9A   C5X  N5    121.68  3.000
 FAE  C6    C5X  N5    118.41  3.000
 FAE  H6    C6   C7    120.91  3.000
 FAE  H6    C6   C5X   117.38  3.000
 FAE  C7    C6   C5X   121.71  3.000
 FAE  C8    C7   C7M   120.63  3.000
 FAE  C8    C7   C6    118.24  3.000
 FAE  C7M   C7   C6    121.13  3.000
 FAE  HM73  C7M  HM72  107.91  3.000
 FAE  HM73  C7M  HM71  107.90  3.000
 FAE  HM72  C7M  HM71  106.88  3.000
 FAE  HM73  C7M  C7    111.11  3.000
 FAE  HM72  C7M  C7    111.47  3.000
 FAE  HM71  C7M  C7    111.37  3.000
 FAE  C9    C8   C8M   119.56  3.000
 FAE  C9    C8   C7    120.77  3.000
 FAE  C8M   C8   C7    119.66  3.000
 FAE  HM83  C8M  HM82  108.13  3.000
 FAE  HM83  C8M  HM81  106.67  3.000
 FAE  HM82  C8M  HM81  108.12  3.000
 FAE  HM83  C8M  C8    111.11  3.000
 FAE  HM82  C8M  C8    111.59  3.000
 FAE  HM81  C8M  C8    111.03  3.000
 FAE  H9    C9   C9A   121.09  3.000
 FAE  H9    C9   C8    117.74  3.000
 FAE  C9A   C9   C8    121.15  3.000
 FAE  N10   C9A  C9    123.61  3.000
 FAE  N10   C9A  C5X   118.18  3.000
 FAE  C9    C9A  C5X   118.21  3.000
 FAE  C1'   N10  C10   117.54  3.000
 FAE  C1'   N10  C9A   121.53  3.000
 FAE  C10   N10  C9A   120.93  3.000
 FAE  N10   C10  C4X   116.44  3.000
 FAE  N10   C10  N1    119.23  3.000
 FAE  C4X   C10  N1    124.32  3.000
 FAE  H1'2  C1'  H1'1  107.53  3.000
 FAE  H1'2  C1'  C2'   111.26  3.000
 FAE  H1'1  C1'  C2'   110.21  3.000
 FAE  H1'2  C1'  N10   108.42  3.000
 FAE  H1'1  C1'  N10   107.20  3.000
 FAE  C2'   C1'  N10   112.03  3.000
 FAE  H2'   C2'  C3'   108.06  3.000
 FAE  H2'   C2'  O2'   111.29  3.000
 FAE  C3'   C2'  O2'   112.39  3.000
 FAE  H2'   C2'  C1'   108.29  3.000
 FAE  C3'   C2'  C1'   109.20  3.000
 FAE  O2'   C2'  C1'   107.53  3.000
 FAE  HO2'  O2'  C2'   107.03  3.000
 FAE  H3'   C3'  C4'   108.54  3.000
 FAE  H3'   C3'  O3'   111.29  3.000
 FAE  C4'   C3'  O3'   106.49  3.000
 FAE  H3'   C3'  C2'   107.57  3.000
 FAE  C4'   C3'  C2'   112.35  3.000
 FAE  O3'   C3'  C2'   110.62  3.000
 FAE  HO3'  O3'  C3'   109.32  3.000
 FAE  H4'   C4'  C5'   109.13  3.000
 FAE  H4'   C4'  O4'   110.40  3.000
 FAE  C5'   C4'  O4'   110.59  3.000
 FAE  H4'   C4'  C3'   108.52  3.000
 FAE  C5'   C4'  C3'   110.00  3.000
 FAE  O4'   C4'  C3'   108.17  3.000
 FAE  HO4'  O4'  C4'   109.82  3.000
 FAE  H5'2  C5'  H5'1  108.16  3.000
 FAE  H5'2  C5'  O5'   111.53  3.000
 FAE  H5'1  C5'  O5'   107.65  3.000
 FAE  H5'2  C5'  C4'   109.99  3.000
 FAE  H5'1  C5'  C4'   111.08  3.000
 FAE  O5'   C5'  C4'   108.42  3.000
 FAE  P     O5'  C5'   123.36  3.000
 FAE  O2P   P    O1P   118.53  3.000
 FAE  O2P   P    O5'   107.91  3.000
 FAE  O1P   P    O5'   111.88  3.000
 FAE  O2P   P    O3P    95.93  3.000
 FAE  O1P   P    O3P   115.88  3.000
 FAE  O5'   P    O3P   104.93  3.000
 FAE  HOP2  O2P  P     114.64  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
 FAE  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 FAE  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 FAE  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 FAE  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 FAE  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 FAE  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 FAE  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 FAE  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 FAE  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 FAE  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 FAE  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 FAE  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 FAE  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 FAE  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 FAE  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 FAE  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 FAE  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 FAE  CONST_18  C8    C7   C6   C5X     0.00   0.0  0
 FAE  CONST_19  C8    C9   C9A  C5X     0.00   0.0  0
 FAE  CONST_20  C9    C9A  C5X  C6      0.00   0.0  0
 FAE  CONST_21  C9    C8   C7   C6      0.00   0.0  0
 FAE  CONST_22  C9A   C5X  C6   C7      0.00   0.0  0
 FAE  CONST_23  C9A   C9   C8   C7      0.00   0.0  0
 FAE  CONST_24  N7A   C8A  N9A  C1B   180.00   0.0  0
 FAE  CONST_25  C5A   C4A  N9A  C1B   180.00   0.0  0
 FAE  CONST_26  N3A   C4A  N9A  C1B     0.00   0.0  0
 FAE  CONST_27  C4    N3   C2   N1      0.00   0.0  0
 FAE  CONST_28  C9A   N10  C10  N1    180.00   0.0  0
 FAE  CONST_29  C4X   C10  N1   C2      0.00   0.0  0
 FAE  CONST_30  N10   C10  N1   C2    180.00   0.0  0
 FAE  CONST_31  C10   N1   C2   N3      0.00   0.0  0
 FAE  CONST_32  C9A   N10  C10  C4X     0.00   0.0  0
 FAE  CONST_33  N6A   C6A  C5A  N7A     0.00   0.0  0
 FAE  CONST_34  C4A   C5A  C6A  N6A   180.00   0.0  0
 FAE  CONST_35  C2A   N1A  C6A  N6A   180.00   0.0  0
 FAE  CONST_36  C7M   C7   C6   C5X   180.00   0.0  0
 FAE  CONST_37  C8M   C8   C7   C6    180.00   0.0  0
 FAE  CONST_38  C9    C8   C7   C7M   180.00   0.0  0
 FAE  CONST_39  C9A   C9   C8   C8M   180.00   0.0  0
 FAE  CONST_40  C1'   N10  C10  N1      0.00   0.0  0
 FAE  CONST_41  C10   N1   C2   O2    180.00   0.0  0
 FAE  CONST_42  C4    N3   C2   O2    180.00   0.0  0
 FAE  CONST_43  C1'   N10  C10  C4X   180.00   0.0  0
 FAE  CONST_44  H8A   C8A  N9A  C1B     0.00   0.0  0
 FAE  CONST_45  H7A   N7A  C8A  N9A   180.00   0.0  0
 FAE  CONST_46  H8A   C8A  N7A  C5A   180.00   0.0  0
 FAE  CONST_47  H7A   N7A  C5A  C6A     0.00   0.0  0
 FAE  CONST_48  H2A   C2A  N1A  C6A   180.00   0.0  0
 FAE  CONST_49  H8A   C8A  N9A  C4A   180.00   0.0  0
 FAE  CONST_50  H7A   N7A  C5A  C4A   180.00   0.0  0
 FAE  CONST_51  H2A   C2A  N3A  C4A   180.00   0.0  0
 FAE  CONST_52  H6    C6   C5X  N5      0.00   0.0  0
 FAE  CONST_53  H9    C9   C9A  C5X   180.00   0.0  0
 FAE  CONST_54  H9    C9   C8   C7    180.00   0.0  0
 FAE  CONST_55  H6    C6   C7   C8    180.00   0.0  0
 FAE  CONST_56  H6    C6   C5X  C9A   180.00   0.0  0
 FAE  CONST_57  H9    C9   C9A  N10     0.00   0.0  0
 FAE  CONST_58  HN3   N3   C2   N1    180.00   0.0  0
 FAE  CONST_59  H61A  N6A  C6A  C5A   180.00   0.0  0
 FAE  CONST_60  H62A  N6A  C6A  C5A     0.00   0.0  0
 FAE  CONST_61  H61A  N6A  C6A  N1A     0.00   0.0  0
 FAE  CONST_62  H62A  N6A  C6A  N1A   180.00   0.0  0
 FAE  CONST_63  HN3   N3   C2   O2      0.00   0.0  0
 FAE  Var_01    C5X   N5   C4X  C4   -179.97   0.0  0
 FAE  Var_02    C10   C4X  N5   C5X    -0.26   0.0  0
 FAE  Var_03    O4    C4   N3   C2    179.79  30.0  1
 FAE  Var_04    N5    C4X  C4   O4     -0.17  30.0  1
 FAE  Var_05    C10   C4X  C4   O4   -179.91  30.0  1
 FAE  Var_06    C2'   C1'  N10  C9A    94.80  30.0  3
 FAE  Var_07    C2'   C1'  N10  C10   -85.41  30.0  3
 FAE  Var_08    HN3   N3   C4   O4      0.09  30.0  1
 FAE  Var_09    HM71  C7M  C7   C6    120.41  30.0  2
 FAE  Var_10    HM72  C7M  C7   C6   -120.32  30.0  2
 FAE  Var_11    HM73  C7M  C7   C6      0.09  30.0  2
 FAE  Var_12    HM81  C8M  C8   C7     59.17  30.0  2
 FAE  Var_13    HM82  C8M  C8   C7    179.86  30.0  2
 FAE  Var_14    HM83  C8M  C8   C7    -59.37  30.0  2
 FAE  Var_15    HM71  C7M  C7   C8    -59.12  30.0  2
 FAE  Var_16    HM72  C7M  C7   C8     60.15  30.0  2
 FAE  Var_17    HM73  C7M  C7   C8   -179.44  30.0  2
 FAE  Var_18    HM81  C8M  C8   C9   -120.21  30.0  2
 FAE  Var_19    HM82  C8M  C8   C9      0.48  30.0  2
 FAE  Var_20    HM83  C8M  C8   C9    121.25  30.0  2
 FAE  Var_21    H1'1  C1'  N10  C9A  -144.18  30.0  3
 FAE  Var_22    H1'2  C1'  N10  C9A   -28.37  30.0  3
 FAE  Var_23    H1'1  C1'  N10  C10    35.61  30.0  3
 FAE  Var_24    H1'2  C1'  N10  C10   151.42  30.0  3
 FAE  Var_25    C4B   C5B  O5B  PA    144.98  30.0  3
 FAE  Var_26    O5'   P    O3P  PA     92.68  30.0  3
 FAE  Var_27    O1P   P    O3P  PA    -31.23  30.0  3
 FAE  Var_28    O2P   P    O3P  PA   -156.97  30.0  3
 FAE  Var_29    C5B   O5B  PA   O1A  -179.93  30.0  3
 FAE  Var_30    P     O3P  PA   O1A   -24.37  30.0  3
 FAE  Var_31    C5B   O5B  PA   O2A   -48.06  30.0  3
 FAE  Var_32    P     O3P  PA   O2A  -152.13  30.0  3
 FAE  Var_33    P     O3P  PA   O5B    98.29  30.0  3
 FAE  Var_34    O3P   PA   O5B  C5B    53.93  30.0  2
 FAE  Var_35    C5'   O5'  P    O3P    48.41  30.0  1
 FAE  Var_36    P     O5'  C5'  C4'  -124.54  30.0  3
 FAE  Var_37    O1P   P    O5'  C5'   174.84  30.0  3
 FAE  Var_38    O2P   P    O5'  C5'   -53.04  30.0  3
 FAE  Var_39    H51A  C5B  O5B  PA    -96.11  30.0  3
 FAE  Var_40    H52A  C5B  O5B  PA     23.08  30.0  3
 FAE  Var_41    H5'1  C5'  O5'  P     115.21  30.0  2
 FAE  Var_42    H5'2  C5'  O5'  P      -3.29  30.0  2

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
 FAE  chir_02  C4B  C5B  O4B  C3B  negativ
 FAE  chir_03  C3B  O3B  C4B  C2B  positiv
 FAE  chir_04  C2B  O2B  C3B  C1B  positiv
 FAE  chir_05  C1B  O4B  N9A  C2B  negativ
 FAE  chir_06  C2'  C1'  O2'  C3'  positiv
 FAE  chir_07  C3'  O3'  C2'  C4'  negativ
 FAE  chir_08  C4'  O4'  C3'  C5'  negativ
 FAE  chir_09  PA   O2A  O5B  O3P  both
 FAE  chir_10  P    O5'  O1P  O2P  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
 FAE  plan-1  C1B   0.020
 FAE  plan-1  N9A   0.020
 FAE  plan-1  C8A   0.020
 FAE  plan-1  N7A   0.020
 FAE  plan-1  C5A   0.020
 FAE  plan-1  C6A   0.020
 FAE  plan-1  N6A   0.020
 FAE  plan-1  N1A   0.020
 FAE  plan-1  C2A   0.020
 FAE  plan-1  N3A   0.020
 FAE  plan-1  C4A   0.020
 FAE  plan-1  H8A   0.020
 FAE  plan-1  H7A   0.020
 FAE  plan-1  H2A   0.020
 FAE  plan-2  C6A   0.020
 FAE  plan-2  N6A   0.020
 FAE  plan-2  H61A  0.020
 FAE  plan-2  H62A  0.020
 FAE  plan-3  N3    0.020
 FAE  plan-3  C4    0.020
 FAE  plan-3  O4    0.020
 FAE  plan-3  C4X   0.020
 FAE  plan-4  N1    0.020
 FAE  plan-4  C2    0.020
 FAE  plan-4  O2    0.020
 FAE  plan-4  N3    0.020
 FAE  plan-4  C4    0.020
 FAE  plan-4  C4X   0.020
 FAE  plan-4  N5    0.020
 FAE  plan-4  C5X   0.020
 FAE  plan-4  C6    0.020
 FAE  plan-4  C7    0.020
 FAE  plan-4  C7M   0.020
 FAE  plan-4  C8    0.020
 FAE  plan-4  C8M   0.020
 FAE  plan-4  C9    0.020
 FAE  plan-4  C9A   0.020
 FAE  plan-4  N10   0.020
 FAE  plan-4  C10   0.020
 FAE  plan-4  C1'   0.020
 FAE  plan-4  H6    0.020
 FAE  plan-4  H9    0.020
 FAE  plan-4  HN3   0.020

