# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 18:39:20 2020
#   Inital geometry file: a 219 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-[8-(dimethylamino)-7-methyl-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: CN(C)c1cc2N(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=Nc2cc1C
#
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
 RFL  RFL  '[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)'  ligand  89  55  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RFL
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
 RFL  PA    P  P      0   1.353   1.9096  -3.1126    4.1779
 RFL  OA1   O  OP    -1  -0.793   2.9130  -4.2216    4.1721
 RFL  OA2   O  O      0  -0.773   0.6458  -3.2480    4.9743
 RFL  O5'   O  O2     0  -0.615   2.6451  -1.6920    4.5640
 RFL  C5'   C  CH2    0  -0.148   2.9814  -1.4620    5.9110
 RFL  C4'   C  CR15   0  -0.050   2.9920   0.0340    6.1635
 RFL  O4'   O  O      0  -0.490   1.7313   0.6193    5.8232
 RFL  C1'   C  CR15   0   0.223   1.0272   0.9828    6.9736
 RFL  N9    N  NR5    0  -0.541  -0.3470   0.5583    6.8484
 RFL  C4    C  CR56   0   0.488  -1.4470   1.2840    7.2032
 RFL  N3    N  N      0  -0.455  -1.5010   2.5186    7.6987
 RFL  C2    C  CR16   0   0.042  -2.7458   2.9056    7.9143
 RFL  N1    N  N      0  -0.475  -3.8717   2.2283    7.7026
 RFL  C6    C  CR6    0   0.450  -3.8009   0.9892    7.2038
 RFL  N6    N  NH2    0  -0.817  -4.9280   0.3013    7.0025
 RFL  C5    C  CR56   0  -0.011  -2.5275   0.4604    6.9275
 RFL  N7    N  N      0  -0.457  -2.1069  -0.7380    6.4125
 RFL  C8    C  CR15   0   0.073  -0.8088  -0.6448    6.3814
 RFL  C2'   C  CR15   0  -0.051   1.7679   0.3388    8.1473
 RFL  O2'   O  OH1    0  -0.652   1.5467   1.0741    9.3130
 RFL  C3'   C  CR15   0  -0.028   3.2097   0.3583    7.6334
 RFL  O3'   O  OH1    0  -0.668   3.7631   1.6440    7.7372
 RFL  OA3   O  O2     0  -0.733   1.5488  -2.6477    2.6510
 RFL  PF    P  P      0   1.344   1.6831  -3.6326    1.3398
 RFL  OF1   O  OP    -1  -0.796   0.9111  -4.8924    1.5720
 RFL  OF2   O  O      0  -0.797   3.0969  -3.6780    0.8543
 RFL  O5R   O  O2     0  -0.618   0.8123  -2.6191    0.3765
 RFL  C5R   C  CH2    0  -0.158   0.9215  -2.7865   -1.0201
 RFL  C4R   C  CH1    0  -0.035   0.1044  -1.7040   -1.7062
 RFL  O4R   O  OH1    0  -0.666   0.5338  -0.4115   -1.3152
 RFL  C3R   C  CH1    0  -0.026   0.1367  -1.8751   -3.2367
 RFL  O3R   O  OH1    0  -0.659  -0.3724  -3.1367   -3.6043
 RFL  C2R   C  CH1    0   0.033  -0.6064  -0.7438   -3.9708
 RFL  O2R   O  OH1    0  -0.676   0.0513   0.4903   -3.8532
 RFL  C1R   C  CH2    0  -0.360  -0.7037  -1.0771   -5.4599
 RFL  N10   N  NR6    0  -0.569  -1.1310   0.0788   -6.2459
 RFL  C10   C  CR6    0   0.562  -2.4659   0.3329   -6.3238
 RFL  N1F   N  N      0  -0.551  -3.2930  -0.4460   -5.6777
 RFL  C2F   C  C      0   0.565  -4.6267  -0.2177   -5.7597
 RFL  O2F   O  O      0  -0.480  -5.4485  -0.9089   -5.1854
 RFL  N3F   N  NH1    0  -0.717  -5.0762   0.8555   -6.5308
 RFL  C4F   C  C      0   0.542  -4.3038   1.7281   -7.2410
 RFL  O4F   O  O      0  -0.439  -4.7696   2.6416   -7.8900
 RFL  C4A   C  CR6    0  -0.054  -2.8634   1.4458   -7.1338
 RFL  N5F   N  N      0  -0.351  -2.0283   2.2081   -7.7726
 RFL  C9A   C  CR66   0   0.480  -0.2178   0.8906   -6.8783
 RFL  C5A   C  CR66   0   0.158  -0.7199   1.9603   -7.6616
 RFL  C9F   C  CR16   0  -0.452   1.1571   0.7223   -6.7806
 RFL  C8F   C  CR6    0   0.381   2.0500   1.5606   -7.4558
 RFL  N8M   N  NT     0  -0.487   3.3916   1.3448   -7.3424
 RFL  CM1   C  CH3    0  -0.544   4.3262   2.4393   -7.1364
 RFL  CM2   C  CH3    0  -0.564   3.8813   0.0723   -6.8608
 RFL  C6F   C  CR16   0  -0.358   0.1916   2.7768   -8.3641
 RFL  C7F   C  CR6    0   0.053   1.5432   2.6022   -8.3080
 RFL  C7M   C  CH3    0  -0.740   2.4247   3.4144   -9.2144
 RFL  H5'1  H  HCH2   0   0.206   2.2767  -1.9546    6.5921
 RFL  H5'2  H  HCH2   0   0.231   3.9781  -1.8563    6.1407
 RFL  HC4'  H  HCR5   0   0.264   3.7601   0.4994    5.5386
 RFL  HC1'  H  HCR5   0   0.259   0.9998   2.0709    7.1006
 RFL  HC21  H  HCR6   0   0.250  -2.8727   3.9051    8.3168
 RFL  HN61  H  HNH2   0   0.402  -5.8182   0.7525    7.1245
 RFL  HN62  H  HNH2   0   0.409  -4.9110  -0.5876    6.5340
 RFL  HC81  H  HCR5   0   0.322  -0.1490  -1.4162    6.0018
 RFL  HC2'  H  HCR5   0   0.249   1.4417  -0.7031    8.2600
 RFL  HO2'  H  HOH1   0   0.469   1.7488   0.5188   10.0727
 RFL  HC3'  H  HCR5   0   0.252   3.8336  -0.3958    8.1320
 RFL  HO3'  H  HOH1   0   0.449   3.5903   1.9708    8.6279
 RFL  H5R1  H  HCH2   0   0.223   0.5607  -3.7703   -1.3353
 RFL  H5R2  H  HCH2   0   0.211   1.9677  -2.7059   -1.3439
 RFL  HC4R  H  HCH1   0   0.239  -0.9397  -1.7776   -1.3772
 RFL  HO4R  H  HOH1   0   0.459   1.4979  -0.3812   -1.3428
 RFL  HC3R  H  HCH1   0   0.241   1.1814  -1.8608   -3.5738
 RFL  HO3R  H  HOH1   0   0.451  -1.2800  -3.2150   -3.2880
 RFL  HC2R  H  HCH1   0   0.220  -1.6317  -0.6801   -3.5749
 RFL  HO2R  H  HOH1   0   0.453   0.1932   0.6388   -2.9075
 RFL  H1R1  H  HCH2   0   0.303  -1.4305  -1.8669   -5.6206
 RFL  H1R2  H  HCH2   0   0.283   0.2461  -1.4298   -5.8556
 RFL  HN3F  H  HNH1   0   0.418  -6.0783   0.9979   -6.5613
 RFL  HC9F  H  HCR6   0   0.279   1.5642  -0.0214   -6.1174
 RFL  HM11  H  HCH3   0   0.246   5.0929   2.4721   -7.9115
 RFL  HM12  H  HCH3   0   0.257   3.8198   3.3974   -7.1016
 RFL  HM13  H  HCH3   0   0.257   4.8219   2.3114   -6.1711
 RFL  HM21  H  HCH3   0   0.259   3.3249  -0.7510   -7.3061
 RFL  HM22  H  HCH3   0   0.269   4.9239  -0.0322   -7.1579
 RFL  HM23  H  HCH3   0   0.235   3.8361  -0.0202   -5.7697
 RFL  HC6F  H  HCR6   0   0.272  -0.2302   3.5415   -9.0050
 RFL  H7M1  H  HCH3   0   0.256   2.8442   4.2927   -8.7226
 RFL  H7M2  H  HCH3   0   0.254   3.2574   2.8237   -9.5960
 RFL  H7M3  H  HCH3   0   0.264   1.8493   3.7689  -10.0681

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
 RFL  PA   OA1   deloc     1.496  0.020  1.496
 RFL  PA   OA2   deloc     1.500  0.020  1.500
 RFL  PA   O5'   single    1.646  0.020  1.646
 RFL  PA   OA3   single    1.636  0.020  1.636
 RFL  O5'  C5'   single    1.407  0.020  1.407
 RFL  C5'  C4'   single    1.517  0.020  1.517
 RFL  C5'  H5'1  single    0.970  0.020  1.090
 RFL  C5'  H5'2  single    0.970  0.020  1.090
 RFL  C4'  O4'   single    1.431  0.020  1.431
 RFL  C4'  C3'   single    1.521  0.020  1.521
 RFL  C4'  HC4'  single    0.970  0.020  1.090
 RFL  O4'  C1'   single    1.397  0.020  1.397
 RFL  C1'  N9    single    1.444  0.020  1.444
 RFL  C1'  C2'   single    1.530  0.020  1.530
 RFL  C1'  HC1'  single    0.970  0.020  1.090
 RFL  N9   C4    aromatic  1.365  0.020  1.365
 RFL  N9   C8    aromatic  1.371  0.020  1.371
 RFL  C4   N3    aromatic  1.331  0.020  1.331
 RFL  C4   C5    aromatic  1.386  0.020  1.386
 RFL  N3   C2    aromatic  1.321  0.020  1.321
 RFL  C2   N1    aromatic  1.331  0.020  1.331
 RFL  C2   HC21  single    0.930  0.020  1.080
 RFL  N1   C6    aromatic  1.338  0.020  1.338
 RFL  C6   N6    single    1.336  0.020  1.336
 RFL  C6   C5    aromatic  1.406  0.020  1.406
 RFL  N6   HN61  single    0.860  0.020  1.020
 RFL  N6   HN62  single    0.860  0.020  1.020
 RFL  C5   N7    aromatic  1.371  0.020  1.371
 RFL  N7   C8    aromatic  1.302  0.020  1.302
 RFL  C8   HC81  single    0.930  0.020  1.080
 RFL  C2'  O2'   single    1.396  0.020  1.396
 RFL  C2'  C3'   single    1.531  0.020  1.531
 RFL  C2'  HC2'  single    0.970  0.020  1.090
 RFL  O2'  HO2'  single    0.850  0.020  0.980
 RFL  C3'  O3'   single    1.404  0.020  1.404
 RFL  C3'  HC3'  single    0.970  0.020  1.090
 RFL  O3'  HO3'  single    0.850  0.020  0.980
 RFL  OA3  PF    single    1.645  0.020  1.645
 RFL  PF   OF1   deloc     1.496  0.020  1.496
 RFL  PF   OF2   deloc     1.496  0.020  1.496
 RFL  PF   O5R   single    1.647  0.020  1.647
 RFL  O5R  C5R   single    1.411  0.020  1.411
 RFL  C5R  C4R   single    1.520  0.020  1.520
 RFL  C5R  H5R1  single    0.970  0.020  1.090
 RFL  C5R  H5R2  single    0.970  0.020  1.090
 RFL  C4R  O4R   single    1.417  0.020  1.417
 RFL  C4R  C3R   single    1.540  0.020  1.540
 RFL  C4R  HC4R  single    0.970  0.020  1.090
 RFL  O4R  HO4R  single    0.850  0.020  0.980
 RFL  C3R  O3R   single    1.409  0.020  1.409
 RFL  C3R  C2R   single    1.540  0.020  1.540
 RFL  C3R  HC3R  single    0.970  0.020  1.090
 RFL  O3R  HO3R  single    0.850  0.020  0.980
 RFL  C2R  O2R   single    1.403  0.020  1.403
 RFL  C2R  C1R   single    1.529  0.020  1.529
 RFL  C2R  HC2R  single    0.970  0.020  1.090
 RFL  O2R  HO2R  single    0.850  0.020  0.980
 RFL  C1R  N10   single    1.462  0.020  1.462
 RFL  C1R  H1R1  single    0.970  0.020  1.090
 RFL  C1R  H1R2  single    0.970  0.020  1.090
 RFL  N10  C10   single    1.361  0.020  1.361
 RFL  N10  C9A   single    1.376  0.020  1.376
 RFL  C10  N1F   double    1.307  0.020  1.307
 RFL  C10  C4A   single    1.433  0.020  1.433
 RFL  N1F  C2F   single    1.356  0.020  1.356
 RFL  C2F  O2F   double    1.218  0.020  1.218
 RFL  C2F  N3F   single    1.396  0.020  1.396
 RFL  N3F  C4F   single    1.365  0.020  1.365
 RFL  N3F  HN3F  single    0.860  0.020  1.020
 RFL  C4F  O4F   double    1.214  0.020  1.214
 RFL  C4F  C4A   single    1.472  0.020  1.472
 RFL  C4A  N5F   double    1.299  0.020  1.299
 RFL  N5F  C5A   single    1.336  0.020  1.336
 RFL  C9A  C5A   aromatic  1.418  0.020  1.418
 RFL  C9A  C9F   aromatic  1.389  0.020  1.389
 RFL  C5A  C6F   aromatic  1.411  0.020  1.411
 RFL  C9F  C8F   aromatic  1.399  0.020  1.399
 RFL  C9F  HC9F  single    0.930  0.020  1.080
 RFL  C8F  N8M   single    1.364  0.020  1.364
 RFL  C8F  C7F   aromatic  1.438  0.020  1.438
 RFL  N8M  CM1   single    1.454  0.020  1.454
 RFL  N8M  CM2   single    1.446  0.020  1.446
 RFL  CM1  HM11  single    0.970  0.020  1.090
 RFL  CM1  HM12  single    0.970  0.020  1.090
 RFL  CM1  HM13  single    0.970  0.020  1.090
 RFL  CM2  HM21  single    0.970  0.020  1.090
 RFL  CM2  HM22  single    0.970  0.020  1.090
 RFL  CM2  HM23  single    0.970  0.020  1.090
 RFL  C6F  C7F   aromatic  1.364  0.020  1.364
 RFL  C6F  HC6F  single    0.930  0.020  1.080
 RFL  C7F  C7M   single    1.503  0.020  1.503
 RFL  C7M  H7M1  single    0.970  0.020  1.090
 RFL  C7M  H7M2  single    0.970  0.020  1.090
 RFL  C7M  H7M3  single    0.970  0.020  1.090

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
 RFL  OA3   PA   O5'    94.14  3.000
 RFL  OA3   PA   OA2   109.59  3.000
 RFL  O5'   PA   OA2   109.27  3.000
 RFL  OA3   PA   OA1   110.79  3.000
 RFL  O5'   PA   OA1   109.95  3.000
 RFL  OA2   PA   OA1   120.02  3.000
 RFL  C5'   O5'  PA    118.20  3.000
 RFL  H5'2  C5'  H5'1  107.00  3.000
 RFL  H5'2  C5'  C4'   108.27  3.000
 RFL  H5'1  C5'  C4'   110.12  3.000
 RFL  H5'2  C5'  O5'   111.04  3.000
 RFL  H5'1  C5'  O5'   111.55  3.000
 RFL  C4'   C5'  O5'   108.80  3.000
 RFL  HC4'  C4'  C3'   111.15  3.000
 RFL  HC4'  C4'  O4'   107.98  3.000
 RFL  C3'   C4'  O4'   105.59  3.000
 RFL  HC4'  C4'  C5'   109.23  3.000
 RFL  C3'   C4'  C5'   111.85  3.000
 RFL  O4'   C4'  C5'   110.95  3.000
 RFL  C1'   O4'  C4'   110.77  3.000
 RFL  HC1'  C1'  C2'   109.95  3.000
 RFL  HC1'  C1'  N9    106.15  3.000
 RFL  C2'   C1'  N9    113.80  3.000
 RFL  HC1'  C1'  O4'   111.50  3.000
 RFL  C2'   C1'  O4'   106.15  3.000
 RFL  N9    C1'  O4'   109.38  3.000
 RFL  C8    N9   C4    106.49  3.000
 RFL  C8    N9   C1'   127.46  3.000
 RFL  C4    N9   C1'   126.04  3.000
 RFL  C5    C4   N3    126.39  3.000
 RFL  C5    C4   N9    105.11  3.000
 RFL  N3    C4   N9    128.50  3.000
 RFL  C2    N3   C4    111.75  3.000
 RFL  HC21  C2   N1    115.40  3.000
 RFL  HC21  C2   N3    116.14  3.000
 RFL  N1    C2   N3    128.46  3.000
 RFL  C6    N1   C2    119.08  3.000
 RFL  C5    C6   N6    122.74  3.000
 RFL  C5    C6   N1    118.00  3.000
 RFL  N6    C6   N1    119.25  3.000
 RFL  HN62  N6   HN61  117.94  3.000
 RFL  HN62  N6   C6    120.76  3.000
 RFL  HN61  N6   C6    119.85  3.000
 RFL  N7    C5   C6    132.88  3.000
 RFL  N7    C5   C4    110.79  3.000
 RFL  C6    C5   C4    116.32  3.000
 RFL  C8    N7   C5    104.62  3.000
 RFL  HC81  C8   N7    124.37  3.000
 RFL  HC81  C8   N9    122.62  3.000
 RFL  N7    C8   N9    112.99  3.000
 RFL  HC2'  C2'  C3'   109.06  3.000
 RFL  HC2'  C2'  O2'   111.54  3.000
 RFL  C3'   C2'  O2'   115.02  3.000
 RFL  HC2'  C2'  C1'   109.54  3.000
 RFL  C3'   C2'  C1'   101.14  3.000
 RFL  O2'   C2'  C1'   110.01  3.000
 RFL  HO2'  O2'  C2'   108.78  3.000
 RFL  HC3'  C3'  O3'   111.80  3.000
 RFL  HC3'  C3'  C2'   111.95  3.000
 RFL  O3'   C3'  C2'   110.99  3.000
 RFL  HC3'  C3'  C4'   111.94  3.000
 RFL  O3'   C3'  C4'   108.86  3.000
 RFL  C2'   C3'  C4'   100.77  3.000
 RFL  HO3'  O3'  C3'   107.95  3.000
 RFL  PF    OA3  PA    123.75  3.000
 RFL  O5R   PF   OF2   109.18  3.000
 RFL  O5R   PF   OF1   109.65  3.000
 RFL  OF2   PF   OF1   120.85  3.000
 RFL  O5R   PF   OA3    93.13  3.000
 RFL  OF2   PF   OA3   110.73  3.000
 RFL  OF1   PF   OA3   109.78  3.000
 RFL  C5R   O5R  PF    117.71  3.000
 RFL  H5R2  C5R  H5R1  107.17  3.000
 RFL  H5R2  C5R  C4R   109.07  3.000
 RFL  H5R1  C5R  C4R   109.45  3.000
 RFL  H5R2  C5R  O5R   110.91  3.000
 RFL  H5R1  C5R  O5R   111.49  3.000
 RFL  C4R   C5R  O5R   108.71  3.000
 RFL  HC4R  C4R  C3R   108.08  3.000
 RFL  HC4R  C4R  O4R   105.48  3.000
 RFL  C3R   C4R  O4R   111.66  3.000
 RFL  HC4R  C4R  C5R   109.18  3.000
 RFL  C3R   C4R  C5R   110.99  3.000
 RFL  O4R   C4R  C5R   111.23  3.000
 RFL  HO4R  O4R  C4R   108.88  3.000
 RFL  HC3R  C3R  C2R   107.66  3.000
 RFL  HC3R  C3R  O3R   105.98  3.000
 RFL  C2R   C3R  O3R   111.04  3.000
 RFL  HC3R  C3R  C4R   108.88  3.000
 RFL  C2R   C3R  C4R   112.46  3.000
 RFL  O3R   C3R  C4R   110.55  3.000
 RFL  HO3R  O3R  C3R   109.09  3.000
 RFL  HC2R  C2R  C1R   107.67  3.000
 RFL  HC2R  C2R  O2R   110.82  3.000
 RFL  C1R   C2R  O2R   107.64  3.000
 RFL  HC2R  C2R  C3R   108.70  3.000
 RFL  C1R   C2R  C3R   109.56  3.000
 RFL  O2R   C2R  C3R   112.33  3.000
 RFL  HO2R  O2R  C2R   106.59  3.000
 RFL  H1R2  C1R  H1R1  107.15  3.000
 RFL  H1R2  C1R  N10   108.43  3.000
 RFL  H1R1  C1R  N10   107.46  3.000
 RFL  H1R2  C1R  C2R   111.68  3.000
 RFL  H1R1  C1R  C2R   110.21  3.000
 RFL  N10   C1R  C2R   111.71  3.000
 RFL  C9A   N10  C10   120.97  3.000
 RFL  C9A   N10  C1R   121.31  3.000
 RFL  C10   N10  C1R   117.72  3.000
 RFL  C4A   C10  N1F   124.53  3.000
 RFL  C4A   C10  N10   116.71  3.000
 RFL  N1F   C10  N10   118.76  3.000
 RFL  C2F   N1F  C10   119.50  3.000
 RFL  N3F   C2F  O2F   118.66  3.000
 RFL  N3F   C2F  N1F   118.67  3.000
 RFL  O2F   C2F  N1F   122.67  3.000
 RFL  HN3F  N3F  C4F   117.04  3.000
 RFL  HN3F  N3F  C2F   116.33  3.000
 RFL  C4F   N3F  C2F   126.64  3.000
 RFL  C4A   C4F  O4F   123.99  3.000
 RFL  C4A   C4F  N3F   113.17  3.000
 RFL  O4F   C4F  N3F   122.84  3.000
 RFL  N5F   C4A  C4F   118.75  3.000
 RFL  N5F   C4A  C10   123.75  3.000
 RFL  C4F   C4A  C10   117.50  3.000
 RFL  C5A   N5F  C4A   118.68  3.000
 RFL  C9F   C9A  C5A   118.75  3.000
 RFL  C9F   C9A  N10   123.60  3.000
 RFL  C5A   C9A  N10   117.65  3.000
 RFL  C6F   C5A  C9A   118.87  3.000
 RFL  C6F   C5A  N5F   118.94  3.000
 RFL  C9A   C5A  N5F   122.18  3.000
 RFL  HC9F  C9F  C8F   118.04  3.000
 RFL  HC9F  C9F  C9A   120.10  3.000
 RFL  C8F   C9F  C9A   121.71  3.000
 RFL  C7F   C8F  N8M   120.70  3.000
 RFL  C7F   C8F  C9F   119.69  3.000
 RFL  N8M   C8F  C9F   119.55  3.000
 RFL  CM2   N8M  CM1   113.43  3.000
 RFL  CM2   N8M  C8F   120.01  3.000
 RFL  CM1   N8M  C8F   121.67  3.000
 RFL  HM13  CM1  HM12  106.68  3.000
 RFL  HM13  CM1  HM11  108.21  3.000
 RFL  HM12  CM1  HM11  108.94  3.000
 RFL  HM13  CM1  N8M   109.19  3.000
 RFL  HM12  CM1  N8M   111.69  3.000
 RFL  HM11  CM1  N8M   111.95  3.000
 RFL  HM23  CM2  HM22  107.63  3.000
 RFL  HM23  CM2  HM21  108.80  3.000
 RFL  HM22  CM2  HM21  107.76  3.000
 RFL  HM23  CM2  N8M   113.07  3.000
 RFL  HM22  CM2  N8M   108.53  3.000
 RFL  HM21  CM2  N8M   110.86  3.000
 RFL  HC6F  C6F  C7F   120.03  3.000
 RFL  HC6F  C6F  C5A   116.84  3.000
 RFL  C7F   C6F  C5A   123.06  3.000
 RFL  C7M   C7F  C6F   119.16  3.000
 RFL  C7M   C7F  C8F   122.83  3.000
 RFL  C6F   C7F  C8F   117.79  3.000
 RFL  H7M3  C7M  H7M2  107.80  3.000
 RFL  H7M3  C7M  H7M1  107.14  3.000
 RFL  H7M2  C7M  H7M1  107.49  3.000
 RFL  H7M3  C7M  C7F   109.81  3.000
 RFL  H7M2  C7M  C7F   111.49  3.000
 RFL  H7M1  C7M  C7F   112.89  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
 RFL  CONST_01  C2    N3   C4   N9    180.00   0.0  0
 RFL  CONST_02  C6    C5   C4   N9    180.00   0.0  0
 RFL  CONST_03  N7    C5   C4   N9      0.00   0.0  0
 RFL  CONST_04  C5    N7   C8   N9      0.00   0.0  0
 RFL  CONST_05  N7    C8   N9   C4      0.00   0.0  0
 RFL  CONST_06  N1    C2   N3   C4      0.00   0.0  0
 RFL  CONST_07  N1    C6   C5   C4      0.00   0.0  0
 RFL  CONST_08  C8    N7   C5   C4      0.00   0.0  0
 RFL  CONST_09  C8    N9   C4   N3    180.00   0.0  0
 RFL  CONST_10  C6    C5   C4   N3      0.00   0.0  0
 RFL  CONST_11  N7    C5   C4   N3    180.00   0.0  0
 RFL  CONST_12  C6    N1   C2   N3      0.00   0.0  0
 RFL  CONST_13  C5    C4   N3   C2      0.00   0.0  0
 RFL  CONST_14  C5    C6   N1   C2      0.00   0.0  0
 RFL  CONST_15  N7    C5   C6   N1    180.00   0.0  0
 RFL  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 RFL  CONST_17  C8    N9   C4   C5      0.00   0.0  0
 RFL  CONST_18  C7F   C6F  C5A  C9A     0.00   0.0  0
 RFL  CONST_19  C7F   C8F  C9F  C9A     0.00   0.0  0
 RFL  CONST_20  C8F   C9F  C9A  C5A     0.00   0.0  0
 RFL  CONST_21  C8F   C7F  C6F  C5A     0.00   0.0  0
 RFL  CONST_22  C6F   C5A  C9A  C9F     0.00   0.0  0
 RFL  CONST_23  C6F   C7F  C8F  C9F     0.00   0.0  0
 RFL  CONST_24  N3    C4   N9   C1'     0.00   0.0  0
 RFL  CONST_25  C5    C4   N9   C1'   180.00   0.0  0
 RFL  CONST_26  N7    C8   N9   C1'   180.00   0.0  0
 RFL  CONST_27  C2F   N1F  C10  N10   180.00   0.0  0
 RFL  CONST_28  N3F   C2F  N1F  C10     0.00   0.0  0
 RFL  CONST_29  C9A   N10  C10  N1F   180.00   0.0  0
 RFL  CONST_30  C4F   N3F  C2F  N1F     0.00   0.0  0
 RFL  CONST_31  C4A   C10  N1F  C2F     0.00   0.0  0
 RFL  CONST_32  C9A   N10  C10  C4A     0.00   0.0  0
 RFL  CONST_33  N6    C6   C5   C4    180.00   0.0  0
 RFL  CONST_34  N6    C6   N1   C2    180.00   0.0  0
 RFL  CONST_35  N7    C5   C6   N6      0.00   0.0  0
 RFL  CONST_36  N8M   C8F  C9F  C9A   180.00   0.0  0
 RFL  CONST_37  C7M   C7F  C6F  C5A   180.00   0.0  0
 RFL  CONST_38  C7M   C7F  C8F  C9F   180.00   0.0  0
 RFL  CONST_39  C6F   C7F  C8F  N8M   180.00   0.0  0
 RFL  CONST_40  N1F   C10  N10  C1R     0.00   0.0  0
 RFL  CONST_41  C4A   C10  N10  C1R   180.00   0.0  0
 RFL  CONST_42  O2F   C2F  N1F  C10   180.00   0.0  0
 RFL  CONST_43  C4F   N3F  C2F  O2F   180.00   0.0  0
 RFL  CONST_44  HC81  C8   N9   C1'     0.00   0.0  0
 RFL  CONST_45  HC21  C2   N3   C4    180.00   0.0  0
 RFL  CONST_46  HC9F  C9F  C9A  N10     0.00   0.0  0
 RFL  CONST_47  HC6F  C6F  C5A  N5F     0.00   0.0  0
 RFL  CONST_48  HN3F  N3F  C2F  N1F   180.00   0.0  0
 RFL  CONST_53  HN61  N6   C6   N1      0.00   0.0  0
 RFL  CONST_54  HN62  N6   C6   N1    180.00   0.0  0
 RFL  Var_01    C10   N10  C1R  C2R   -83.39  30.0  3
 RFL  Var_02    H7M1  C7M  C7F  C8F   -87.76  30.0  2
 RFL  Var_03    C4'   C5'  O5'  PA   -152.66  30.0  3
 RFL  Var_04    HM11  CM1  N8M  C8F  -123.14  30.0  3
 RFL  Var_05    HM21  CM2  N8M  C8F    42.65  30.0  3
 RFL  Var_06    OF1   PF   OA3  PA     54.15  30.0  3
 RFL  Var_07    OA3   PA   O5'  C5'   169.84  30.0  1
 RFL  Var_08    C4R   C5R  O5R  PF   -176.79  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
 RFL  chir_02  C4'  C5'  O4'  C3'  negativ
 RFL  chir_03  C1'  O4'  N9   C2'  negativ
 RFL  chir_04  C2'  O2'  C1'  C3'  negativ
 RFL  chir_05  C3'  O3'  C4'  C2'  positiv
 RFL  chir_07  C4R  C5R  O4R  C3R  negativ
 RFL  chir_08  C3R  O3R  C4R  C2R  positiv
 RFL  chir_09  C2R  O2R  C3R  C1R  positiv

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
 RFL  plan-1  C1'   0.020
 RFL  plan-1  N9    0.020
 RFL  plan-1  C4    0.020
 RFL  plan-1  N3    0.020
 RFL  plan-1  C2    0.020
 RFL  plan-1  N1    0.020
 RFL  plan-1  C6    0.020
 RFL  plan-1  N6    0.020
 RFL  plan-1  C5    0.020
 RFL  plan-1  N7    0.020
 RFL  plan-1  C8    0.020
 RFL  plan-1  HC21  0.020
 RFL  plan-1  HC81  0.020
 RFL  plan-2  C1R   0.020
 RFL  plan-2  N10   0.020
 RFL  plan-2  C10   0.020
 RFL  plan-2  N1F   0.020
 RFL  plan-2  C2F   0.020
 RFL  plan-2  O2F   0.020
 RFL  plan-2  N3F   0.020
 RFL  plan-2  C4F   0.020
 RFL  plan-2  O4F   0.020
 RFL  plan-2  C4A   0.020
 RFL  plan-2  N5F   0.020
 RFL  plan-2  C9A   0.020
 RFL  plan-2  C5A   0.020
 RFL  plan-2  C9F   0.020
 RFL  plan-2  C8F   0.020
 RFL  plan-2  N8M   0.020
 RFL  plan-2  C6F   0.020
 RFL  plan-2  C7F   0.020
 RFL  plan-2  C7M   0.020
 RFL  plan-2  HN3F  0.020
 RFL  plan-2  HC9F  0.020
 RFL  plan-2  HC6F  0.020
 RFL  plan-3  C6    0.020
 RFL  plan-3  N6    0.020
 RFL  plan-3  HN61  0.020
 RFL  plan-3  HN62  0.020
 RFL  plan-4  C8F   0.020
 RFL  plan-4  N8M   0.020
 RFL  plan-4  CM1   0.020
 RFL  plan-4  CM2   0.020

