# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 03:46:23 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]methyl}sulfonyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N[S](=O)(=O)C[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)N5C=CC(=O)NC5=O
#
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
 SFB  SFB  '(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]methyl}sulfonyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name)'  ligand  64  40  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SFB
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
 SFB  N1A   N  N     0  -0.473  -8.4352   2.1547  -0.5894
 SFB  C1B   C  CR15  0   0.170  -4.9481  -1.3534   0.6167
 SFB  C1C   C  CH1   0   0.182   4.8055   1.0368   1.3383
 SFB  N1D   N  NR6   0  -0.568   5.7338   1.2066   0.1974
 SFB  C1S   C  CH2   0  -0.619   1.8809  -1.2777   0.8562
 SFB  O1S   O  OS    0  -0.622   0.7517   0.4002  -0.8715
 SFB  C2A   C  CR16  0   0.040  -8.4799   0.8254  -0.5564
 SFB  C2B   C  CR15  0  -0.043  -4.8832  -2.0586  -0.7359
 SFB  O2B   O  OH1   0  -0.658  -5.2007  -3.4019  -0.5136
 SFB  C2C   C  CH1   0   0.004   3.3553   0.8391   0.8641
 SFB  O2C   O  OH1   0  -0.658   2.4630   1.2821   1.8455
 SFB  C2D   C  CR6   0   0.740   5.7108   2.4394  -0.4196
 SFB  O2D   O  O     0  -0.480   4.9660   3.3296  -0.0610
 SFB  O2S   O  OS    0  -0.647   1.6109  -1.7894  -1.7255
 SFB  N3A   N  N     0  -0.459  -7.5172  -0.0214  -0.2345
 SFB  C3B   C  CR15  0  -0.042  -3.3990  -1.8929  -1.0803
 SFB  O3B   O  OH1   0  -0.650  -2.8945  -2.8674  -1.9433
 SFB  C3C   C  CH1   0  -0.381   3.2795  -0.6845   0.7843
 SFB  N3D   N  NR16  0  -0.731   6.5842   2.5823  -1.4623
 SFB  C4A   C  CR56  0   0.487  -6.3926   0.6157   0.0870
 SFB  C4B   C  CR15  0  -0.065  -2.7638  -2.0485   0.3100
 SFB  O4B   O  O     0  -0.481  -3.7039  -1.5466   1.2276
 SFB  C4C   C  CH1   0   0.043   4.1459  -1.1086   1.9704
 SFB  O4C   O  O2    0  -0.494   5.1487  -0.0932   2.0662
 SFB  C4D   C  CR6   0   0.566   7.4726   1.6407  -1.9625
 SFB  O4D   O  O     0  -0.465   8.1877   1.9080  -2.9105
 SFB  C5A   C  CR56  0  -0.001  -6.1936   1.9864   0.1043
 SFB  C5B   C  C     0   0.566  -1.4583  -1.2897   0.4337
 SFB  O5B   O  O     0  -0.414  -1.2848  -0.3495   1.1692
 SFB  C5C   C  CH2   0  -0.151   4.7846  -2.4661   1.7954
 SFB  O5C   O  OH1   0  -0.665   5.5627  -2.7466   2.9297
 SFB  C5D   C  CR16  0  -0.508   7.4375   0.3897  -1.2488
 SFB  C6A   C  CR6   0   0.458  -7.2979   2.7788  -0.2619
 SFB  N6A   N  NH2   0  -0.816  -7.2504   4.1105  -0.2972
 SFB  C6D   C  CR16  0   0.088   6.5912   0.2327  -0.2162
 SFB  N7A   N  N     0  -0.450  -4.9150   2.2864   0.4921
 SFB  C8A   C  CR15  0   0.095  -4.3571   1.1295   0.7019
 SFB  N9A   N  NR5   0  -0.542  -5.1989   0.0745   0.4668
 SFB  SAS   S  S     0   1.383   0.9893  -1.0137  -0.6681
 SFB  H1B   H  HCR5  0   0.298  -5.7382  -1.7654   1.2485
 SFB  H1C   H  HCH1  0   0.290   4.9043   1.9277   1.9616
 SFB  H1S   H  HCH2  0   0.325   1.9120  -2.3601   0.9904
 SFB  H1SA  H  HCH2  0   0.327   1.2942  -0.8417   1.6633
 SFB  H2A   H  HCR6  0   0.253  -9.4325   0.3846  -0.8301
 SFB  H2B   H  HCR5  0   0.276  -5.5382  -1.5919  -1.4803
 SFB  HO2B  H  HOH1  0   0.457  -4.8273  -3.9249  -1.2332
 SFB  H2C   H  HCH1  0   0.278   3.1706   1.3077  -0.1044
 SFB  HO2C  H  HOH1  0   0.467   2.3578   2.2351   1.7644
 SFB  H3B   H  HCR5  0   0.272  -3.2262  -0.8808  -1.4672
 SFB  HO3B  H  HOH1  0   0.478  -2.9715  -2.5575  -2.8517
 SFB  H3C   H  HCH1  0   0.301   3.7726  -1.0084  -0.1395
 SFB  HN3D  H  HNR6  0   0.428   6.5701   3.4872  -1.9171
 SFB  HN3S  H  HNC1  0   0.446  -0.6699  -2.5863  -0.9864
 SFB  H4B   H  HCR5  0   0.302  -2.5690  -3.1111   0.5064
 SFB  H4C   H  HCH1  0   0.257   3.5570  -1.1076   2.8960
 SFB  H5C   H  HCH2  0   0.217   3.9797  -3.2009   1.6596
 SFB  H5CA  H  HCH2  0   0.201   5.3788  -2.4766   0.8710
 SFB  HO5C  H  HOH1  0   0.462   5.9517  -3.6190   2.8202
 SFB  H5D   H  HCR6  0   0.292   8.0987  -0.4116  -1.5391
 SFB  HN6A  H  HNH2  0   0.404  -8.0663   4.6415  -0.5486
 SFB  HN6B  H  HNH2  0   0.412  -6.4198   4.6096  -0.0318
 SFB  H6D   H  HCR6  0   0.327   6.5717  -0.6887   0.3442
 SFB  H8A   H  HCR5  0   0.301  -3.3415   0.9873   1.0360
 SFB  N3S   N  NC1   0  -0.806  -0.4801  -1.7866  -0.3895

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
 SFB  N1A  C2A   aromatic  1.330  0.020  1.330
 SFB  N1A  C6A   aromatic  1.338  0.020  1.338
 SFB  C1B  C2B   single    1.527  0.020  1.527
 SFB  C1B  O4B   single    1.400  0.020  1.400
 SFB  C1B  N9A   single    1.457  0.020  1.457
 SFB  C1C  N1D   single    1.481  0.020  1.481
 SFB  C1C  C2C   single    1.538  0.020  1.538
 SFB  C1C  O4C   single    1.387  0.020  1.387
 SFB  N1D  C2D   single    1.379  0.020  1.379
 SFB  N1D  C6D   single    1.362  0.020  1.362
 SFB  C1S  C3C   single    1.521  0.020  1.521
 SFB  C1S  SAS   single    1.786  0.020  1.786
 SFB  O1S  SAS   double    1.448  0.020  1.448
 SFB  C2A  N3A   aromatic  1.322  0.020  1.322
 SFB  C2B  O2B   single    1.398  0.020  1.398
 SFB  C2B  C3B   single    1.533  0.020  1.533
 SFB  C2C  O2C   single    1.398  0.020  1.398
 SFB  C2C  C3C   single    1.528  0.020  1.528
 SFB  C2D  O2D   double    1.215  0.020  1.215
 SFB  C2D  N3D   single    1.368  0.020  1.368
 SFB  O2S  SAS   double    1.451  0.020  1.451
 SFB  N3A  C4A   aromatic  1.332  0.020  1.332
 SFB  C3B  O3B   single    1.396  0.020  1.396
 SFB  C3B  C4B   single    1.536  0.020  1.536
 SFB  C3C  C4C   single    1.529  0.020  1.529
 SFB  N3D  C4D   single    1.388  0.020  1.388
 SFB  N3S  C5B   single    1.372  0.020  1.372
 SFB  N3S  SAS   single    1.684  0.020  1.684
 SFB  C4A  C5A   aromatic  1.385  0.020  1.385
 SFB  C4A  N9A   aromatic  1.365  0.020  1.365
 SFB  C4B  O4B   single    1.406  0.020  1.406
 SFB  C4B  C5B   single    1.515  0.020  1.515
 SFB  C4C  O4C   single    1.430  0.020  1.430
 SFB  C4C  C5C   single    1.510  0.020  1.510
 SFB  C4D  O4D   double    1.217  0.020  1.217
 SFB  C4D  C5D   single    1.441  0.020  1.441
 SFB  C5A  C6A   aromatic  1.408  0.020  1.408
 SFB  C5A  N7A   aromatic  1.369  0.020  1.369
 SFB  C5B  O5B   double    1.206  0.020  1.206
 SFB  C5C  O5C   single    1.404  0.020  1.404
 SFB  C5D  C6D   double    1.344  0.020  1.344
 SFB  C6A  N6A   single    1.333  0.020  1.333
 SFB  N7A  C8A   aromatic  1.301  0.020  1.301
 SFB  C8A  N9A   aromatic  1.370  0.020  1.370
 SFB  C1B  H1B   single    0.970  0.020  1.090
 SFB  C1C  H1C   single    0.970  0.020  1.090
 SFB  C1S  H1S   single    0.970  0.020  1.090
 SFB  C1S  H1SA  single    0.970  0.020  1.090
 SFB  C2A  H2A   single    0.930  0.020  1.080
 SFB  C2B  H2B   single    0.970  0.020  1.090
 SFB  O2B  HO2B  single    0.850  0.020  0.980
 SFB  C2C  H2C   single    0.970  0.020  1.090
 SFB  O2C  HO2C  single    0.850  0.020  0.980
 SFB  C3B  H3B   single    0.970  0.020  1.090
 SFB  O3B  HO3B  single    0.850  0.020  0.980
 SFB  C3C  H3C   single    0.970  0.020  1.090
 SFB  N3D  HN3D  single    0.860  0.020  1.020
 SFB  N3S  HN3S  single    0.860  0.020  1.020
 SFB  C4B  H4B   single    0.970  0.020  1.090
 SFB  C4C  H4C   single    0.970  0.020  1.090
 SFB  C5C  H5C   single    0.970  0.020  1.090
 SFB  C5C  H5CA  single    0.970  0.020  1.090
 SFB  O5C  HO5C  single    0.850  0.020  0.980
 SFB  C5D  H5D   single    0.930  0.020  1.080
 SFB  N6A  HN6A  single    0.860  0.020  1.020
 SFB  N6A  HN6B  single    0.860  0.020  1.020
 SFB  C6D  H6D   single    0.930  0.020  1.080
 SFB  C8A  H8A   single    0.930  0.020  1.080

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
 SFB  C6A   N1A  C2A   119.25  3.000
 SFB  H1B   C1B  N9A   107.73  3.000
 SFB  H1B   C1B  O4B   109.78  3.000
 SFB  N9A   C1B  O4B   109.46  3.000
 SFB  H1B   C1B  C2B   111.65  3.000
 SFB  N9A   C1B  C2B   111.64  3.000
 SFB  O4B   C1B  C2B   106.57  3.000
 SFB  H1C   C1C  O4C   110.04  3.000
 SFB  H1C   C1C  C2C   111.48  3.000
 SFB  O4C   C1C  C2C   106.87  3.000
 SFB  H1C   C1C  N1D   106.83  3.000
 SFB  O4C   C1C  N1D   110.03  3.000
 SFB  C2C   C1C  N1D   111.61  3.000
 SFB  C6D   N1D  C2D   120.93  3.000
 SFB  C6D   N1D  C1C   123.14  3.000
 SFB  C2D   N1D  C1C   115.90  3.000
 SFB  H1SA  C1S  H1S   108.75  3.000
 SFB  H1SA  C1S  SAS   107.73  3.000
 SFB  H1S   C1S  SAS   105.42  3.000
 SFB  H1SA  C1S  C3C   111.98  3.000
 SFB  H1S   C1S  C3C   111.50  3.000
 SFB  SAS   C1S  C3C   111.17  3.000
 SFB  H2A   C2A  N3A   116.14  3.000
 SFB  H2A   C2A  N1A   115.43  3.000
 SFB  N3A   C2A  N1A   128.43  3.000
 SFB  H2B   C2B  C3B   112.34  3.000
 SFB  H2B   C2B  O2B   112.42  3.000
 SFB  C3B   C2B  O2B   111.07  3.000
 SFB  H2B   C2B  C1B   112.31  3.000
 SFB  C3B   C2B  C1B   100.97  3.000
 SFB  O2B   C2B  C1B   107.05  3.000
 SFB  HO2B  O2B  C2B   108.32  3.000
 SFB  H2C   C2C  C3C   111.93  3.000
 SFB  H2C   C2C  O2C   112.25  3.000
 SFB  C3C   C2C  O2C   108.73  3.000
 SFB  H2C   C2C  C1C   112.19  3.000
 SFB  C3C   C2C  C1C   101.01  3.000
 SFB  O2C   C2C  C1C   110.15  3.000
 SFB  HO2C  O2C  C2C   108.93  3.000
 SFB  N3D   C2D  O2D   122.68  3.000
 SFB  N3D   C2D  N1D   115.09  3.000
 SFB  O2D   C2D  N1D   122.23  3.000
 SFB  C4A   N3A  C2A   111.55  3.000
 SFB  H3B   C3B  C4B   110.32  3.000
 SFB  H3B   C3B  O3B   111.65  3.000
 SFB  C4B   C3B  O3B   109.83  3.000
 SFB  H3B   C3B  C2B   109.36  3.000
 SFB  C4B   C3B  C2B   100.73  3.000
 SFB  O3B   C3B  C2B   114.42  3.000
 SFB  HO3B  O3B  C3B   109.24  3.000
 SFB  H3C   C3C  C4C   108.48  3.000
 SFB  H3C   C3C  C2C   108.45  3.000
 SFB  C4C   C3C  C2C   102.01  3.000
 SFB  H3C   C3C  C1S   109.77  3.000
 SFB  C4C   C3C  C1S   112.10  3.000
 SFB  C2C   C3C  C1S   115.60  3.000
 SFB  HN3D  N3D  C4D   116.94  3.000
 SFB  HN3D  N3D  C2D   115.27  3.000
 SFB  C4D   N3D  C2D   127.79  3.000
 SFB  N9A   C4A  C5A   105.26  3.000
 SFB  N9A   C4A  N3A   128.03  3.000
 SFB  C5A   C4A  N3A   126.70  3.000
 SFB  H4B   C4B  C5B   108.50  3.000
 SFB  H4B   C4B  O4B   110.32  3.000
 SFB  C5B   C4B  O4B   110.12  3.000
 SFB  H4B   C4B  C3B   109.46  3.000
 SFB  C5B   C4B  C3B   112.30  3.000
 SFB  O4B   C4B  C3B   106.13  3.000
 SFB  C4B   O4B  C1B   111.03  3.000
 SFB  H4C   C4C  C5C   109.00  3.000
 SFB  H4C   C4C  O4C   108.62  3.000
 SFB  C5C   C4C  O4C   110.45  3.000
 SFB  H4C   C4C  C3C   110.49  3.000
 SFB  C5C   C4C  C3C   113.52  3.000
 SFB  O4C   C4C  C3C   104.62  3.000
 SFB  C4C   O4C  C1C   111.69  3.000
 SFB  C5D   C4D  O4D   126.22  3.000
 SFB  C5D   C4D  N3D   113.26  3.000
 SFB  O4D   C4D  N3D   120.52  3.000
 SFB  N7A   C5A  C6A   133.07  3.000
 SFB  N7A   C5A  C4A   110.76  3.000
 SFB  C6A   C5A  C4A   116.17  3.000
 SFB  O5B   C5B  C4B   124.34  3.000
 SFB  O5B   C5B  N3S   123.07  3.000
 SFB  C4B   C5B  N3S   112.59  3.000
 SFB  H5CA  C5C  H5C   106.61  3.000
 SFB  H5CA  C5C  O5C   112.21  3.000
 SFB  H5C   C5C  O5C   111.86  3.000
 SFB  H5CA  C5C  C4C   109.55  3.000
 SFB  H5C   C5C  C4C   107.81  3.000
 SFB  O5C   C5C  C4C   108.68  3.000
 SFB  HO5C  O5C  C5C   108.28  3.000
 SFB  H5D   C5D  C6D   120.38  3.000
 SFB  H5D   C5D  C4D   119.79  3.000
 SFB  C6D   C5D  C4D   119.83  3.000
 SFB  N6A   C6A  C5A   122.78  3.000
 SFB  N6A   C6A  N1A   119.33  3.000
 SFB  C5A   C6A  N1A   117.90  3.000
 SFB  HN6B  N6A  HN6A  118.33  3.000
 SFB  HN6B  N6A  C6A   121.24  3.000
 SFB  HN6A  N6A  C6A   120.36  3.000
 SFB  H6D   C6D  C5D   120.68  3.000
 SFB  H6D   C6D  N1D   116.22  3.000
 SFB  C5D   C6D  N1D   123.09  3.000
 SFB  C8A   N7A  C5A   104.55  3.000
 SFB  H8A   C8A  N9A   122.02  3.000
 SFB  H8A   C8A  N7A   124.81  3.000
 SFB  N9A   C8A  N7A   113.17  3.000
 SFB  C8A   N9A  C4A   106.25  3.000
 SFB  C8A   N9A  C1B   129.13  3.000
 SFB  C4A   N9A  C1B   124.59  3.000
 SFB  N3S   SAS  O2S   104.42  3.000
 SFB  N3S   SAS  O1S   109.17  3.000
 SFB  O2S   SAS  O1S   119.32  3.000
 SFB  N3S   SAS  C1S   103.10  3.000
 SFB  O2S   SAS  C1S   109.22  3.000
 SFB  O1S   SAS  C1S   110.26  3.000
 SFB  HN3S  N3S  SAS   115.30  3.000
 SFB  HN3S  N3S  C5B   120.31  3.000
 SFB  SAS   N3S  C5B   123.74  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
 SFB  CONST_01  C4A   N3A  C2A  N1A    0.00   0.0  0
 SFB  CONST_02  C4A   C5A  C6A  N1A    0.00   0.0  0
 SFB  CONST_03  N7A   C5A  C6A  N1A  180.00   0.0  0
 SFB  CONST_04  C5A   C6A  N1A  C2A    0.00   0.0  0
 SFB  CONST_05  C5A   C4A  N3A  C2A    0.00   0.0  0
 SFB  CONST_06  N9A   C4A  N3A  C2A  180.00   0.0  0
 SFB  CONST_07  C6A   N1A  C2A  N3A    0.00   0.0  0
 SFB  CONST_08  C6A   C5A  C4A  N3A    0.00   0.0  0
 SFB  CONST_09  N7A   C5A  C4A  N3A  180.00   0.0  0
 SFB  CONST_10  C8A   N9A  C4A  N3A  180.00   0.0  0
 SFB  CONST_11  C8A   N7A  C5A  C4A    0.00   0.0  0
 SFB  CONST_12  N7A   C8A  N9A  C4A    0.00   0.0  0
 SFB  CONST_13  C8A   N9A  C4A  C5A    0.00   0.0  0
 SFB  CONST_14  N9A   C8A  N7A  C5A    0.00   0.0  0
 SFB  CONST_15  N9A   C4A  C5A  C6A  180.00   0.0  0
 SFB  CONST_16  C8A   N7A  C5A  C6A  180.00   0.0  0
 SFB  CONST_17  N9A   C4A  C5A  N7A    0.00   0.0  0
 SFB  CONST_18  N3A   C4A  N9A  C1B    0.00   0.0  0
 SFB  CONST_19  C5A   C4A  N9A  C1B  180.00   0.0  0
 SFB  CONST_20  N7A   C8A  N9A  C1B  180.00   0.0  0
 SFB  CONST_21  N3D   C2D  N1D  C1C  180.00   0.0  0
 SFB  CONST_22  C4D   N3D  C2D  N1D    0.00   0.0  0
 SFB  CONST_23  C5D   C4D  N3D  C2D    0.00   0.0  0
 SFB  CONST_24  C6D   N1D  C2D  N3D    0.00   0.0  0
 SFB  CONST_25  N6A   C6A  N1A  C2A  180.00   0.0  0
 SFB  CONST_26  N6A   C6A  C5A  C4A  180.00   0.0  0
 SFB  CONST_27  N7A   C5A  C6A  N6A    0.00   0.0  0
 SFB  CONST_28  O2D   C2D  N1D  C1C    0.00   0.0  0
 SFB  CONST_29  O4D   C4D  N3D  C2D  180.00   0.0  0
 SFB  CONST_30  C6D   N1D  C2D  O2D  180.00   0.0  0
 SFB  CONST_31  C4D   N3D  C2D  O2D  180.00   0.0  0
 SFB  CONST_32  H8A   C8A  N9A  C1B    0.00   0.0  0
 SFB  CONST_33  H2A   C2A  N3A  C4A  180.00   0.0  0
 SFB  CONST_34  HN3D  N3D  C2D  N1D  180.00   0.0  0
 SFB  CONST_35  HN6A  N6A  C6A  N1A    0.00   0.0  0
 SFB  CONST_36  HN6B  N6A  C6A  N1A  180.00   0.0  0
 SFB  CONST_37  SAS   N3S  C5B  C4B  180.00   0.0  0
 SFB  CONST_38  HN3S  N3S  C5B  C4B    0.00   0.0  0
 SFB  CONST_39  SAS   N3S  C5B  O5B    0.00   0.0  0
 SFB  Var_01    C3C   C1S  SAS  O1S  -65.59  30.0  1
 SFB  Var_02    C5B   N3S  SAS  C1S   73.61  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
 SFB  chir_01  C1B  C2B  O4B  N9A  negativ
 SFB  chir_02  C1C  N1D  C2C  O4C  negativ
 SFB  chir_03  C2B  C1B  O2B  C3B  positiv
 SFB  chir_04  C2C  C1C  O2C  C3C  positiv
 SFB  chir_05  C3B  C2B  O3B  C4B  positiv
 SFB  chir_06  C3C  C1S  C2C  C4C  negativ
 SFB  chir_07  C4B  O4B  C3B  C5B  negativ
 SFB  chir_08  C4C  O4C  C3C  C5C  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
 SFB  plan-1  C6A   0.020
 SFB  plan-1  N6A   0.020
 SFB  plan-1  HN6A  0.020
 SFB  plan-1  HN6B  0.020
 SFB  plan-2  C1C   0.020
 SFB  plan-2  N1D   0.020
 SFB  plan-2  C2D   0.020
 SFB  plan-2  O2D   0.020
 SFB  plan-2  N3D   0.020
 SFB  plan-2  C4D   0.020
 SFB  plan-2  O4D   0.020
 SFB  plan-2  C5D   0.020
 SFB  plan-2  C6D   0.020
 SFB  plan-2  HN3D  0.020
 SFB  plan-2  H5D   0.020
 SFB  plan-2  H6D   0.020
 SFB  plan-3  N1A   0.020
 SFB  plan-3  C1B   0.020
 SFB  plan-3  C2A   0.020
 SFB  plan-3  N3A   0.020
 SFB  plan-3  C4A   0.020
 SFB  plan-3  C5A   0.020
 SFB  plan-3  C6A   0.020
 SFB  plan-3  N6A   0.020
 SFB  plan-3  N7A   0.020
 SFB  plan-3  C8A   0.020
 SFB  plan-3  N9A   0.020
 SFB  plan-3  H2A   0.020
 SFB  plan-3  H8A   0.020
 SFB  plan-4  C4B   0.020
 SFB  plan-4  C5B   0.020
 SFB  plan-4  O5B   0.020
 SFB  plan-4  SAS   0.020
 SFB  plan-4  HN3S  0.020
 SFB  plan-4  N3S   0.020

