# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Sep 30 08:28:09 2022
#   Inital geometry file: a 188 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCNC(=N)N[C@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O)C(O)=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
 F2R  F2R  "ADP-ribosyl-L-arginine"  ligand  82  47  .  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_F2R
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
 F2R  N1   N  N     0  -0.733  -10.7838   2.3627  10.9148
 F2R  C1   C  C     0   0.656  -10.4933   1.4162  10.0970
 F2R  N2   N  NH1   0  -0.665   -9.7785   1.6610   8.9635
 F2R  C2   C  CH2   0  -0.297   -9.3095   2.9653   8.5655
 F2R  C3   C  CH2   0  -0.417   -7.8383   3.2331   8.8695
 F2R  C4   C  CH2   0  -0.426   -7.5216   3.2478  10.3581
 F2R  C5   C  CH1   0  -0.198   -6.0682   3.6382  10.6604
 F2R  N3   N  NH2   0  -0.781   -5.1475   2.7047  10.0568
 F2R  C6   C  C     0   0.517   -5.9490   3.8453  12.1668
 F2R  O1   O  O     0  -0.447   -6.4232   4.7934  12.7441
 F2R  O2   O  OH1   0  -0.586   -5.2970   2.8704  12.7880
 F2R  N4   N  NH1   0  -0.680  -10.8243   0.0780  10.2327
 F2R  C7   C  CR15  0   0.110  -11.6938  -0.3701  11.2659
 F2R  O3   O  O     0  -0.498  -13.0493   0.0093  11.0983
 F2R  C8   C  CR15  0   0.011  -13.7794  -1.0042  10.4187
 F2R  C9   C  CH2   0  -0.207  -15.0345  -1.3132  11.2067
 F2R  O4   O  O2    0  -0.571  -15.8016  -0.1151  11.4144
 F2R  P1   P  P     0   1.470  -16.9607   0.2865  10.4134
 F2R  O5   O  OH1   0  -0.708  -18.2226  -0.3869  11.0999
 F2R  O6   O  O     0  -0.682  -16.7605   0.0420   8.9761
 F2R  O7   O  O2    0  -0.690  -17.1003   1.8541  10.8058
 F2R  P2   P  P     0   1.496  -17.0384   3.1220   9.7965
 F2R  O8   O  OH1   0  -0.723  -17.0891   4.2343  10.9304
 F2R  O9   O  O     0  -0.664  -18.0611   3.1560   8.7446
 F2R  O10  O  O2    0  -0.584  -15.5736   3.1101   9.1863
 F2R  C10  C  CH2   0  -0.250  -14.3735   3.1160   9.9721
 F2R  C11  C  CH1   0   0.002  -13.3449   4.0210   9.3548
 F2R  O11  O  O2    0  -0.498  -12.9687   3.5355   8.0681
 F2R  C12  C  CH1   0   0.182  -12.5740   4.5943   7.2467
 F2R  N5   N  NR5   0  -0.533  -13.4120   4.6094   6.0587
 F2R  C13  C  CR15  0   0.101  -14.6799   4.1217   5.8920
 F2R  N6   N  N     0  -0.451  -15.1540   4.3221   4.6962
 F2R  C14  C  CR56  0  -0.002  -14.1500   4.9804   4.0354
 F2R  C15  C  CR6   0   0.456  -14.0262   5.4819   2.7258
 F2R  N7   N  NH2   0  -0.816  -14.9983   5.3816   1.8180
 F2R  N8   N  N     0  -0.471  -12.8819   6.0907   2.3931
 F2R  C16  C  CR16  0   0.040  -11.9151   6.1977   3.3007
 F2R  N9   N  N     0  -0.457  -11.9124   5.7728   4.5520
 F2R  C17  C  CR56  0   0.485  -13.0571   5.1684   4.8661
 F2R  C18  C  CH1   0  -0.051  -12.7036   5.8822   8.0679
 F2R  O12  O  OH1   0  -0.655  -11.4547   6.1249   8.6566
 F2R  C19  C  CH1   0  -0.004  -13.7511   5.4730   9.1037
 F2R  O13  O  OH1   0  -0.660  -13.6802   6.2944  10.2304
 F2R  C20  C  CR15  0  -0.062  -12.8590  -2.2215  10.3005
 F2R  O14  O  OH1   0  -0.657  -12.3441  -2.2676   8.9924
 F2R  C21  C  CR15  0  -0.001  -11.7805  -1.9032  11.3394
 F2R  O15  O  OH1   0  -0.652  -10.6129  -2.6086  11.0639
 F2R  H1   H  H     0   0.331  -11.4093   2.0639  11.6497
 F2R  H3   H  HNH1  0   0.381   -9.3764   0.8730   8.4825
 F2R  H4   H  HCH2  0   0.239   -9.4691   3.0726   7.4889
 F2R  H5   H  HCH2  0   0.237   -9.9319   3.7132   9.0541
 F2R  H6   H  HCH2  0   0.223   -7.2173   2.4953   8.3569
 F2R  H7   H  HCH2  0   0.218   -7.5808   4.2046   8.4352
 F2R  H8   H  HCH2  0   0.234   -8.1896   3.9516  10.8581
 F2R  H9   H  HCH2  0   0.232   -7.7256   2.2649  10.7942
 F2R  H10  H  HCH1  0   0.264   -5.8895   4.6244  10.2187
 F2R  H11  H  HNH2  0   0.353   -4.1888   2.9675  10.2435
 F2R  H12  H  HNH2  0   0.344   -5.2765   1.7746  10.4348
 F2R  H14  H  HOH1  0   0.477   -5.2765   3.0454  13.7412
 F2R  H15  H  HNH1  0   0.382  -10.8411  -0.4629   9.3795
 F2R  H16  H  HCR5  0   0.261  -11.3635   0.0612  12.2135
 F2R  H17  H  HCR5  0   0.260  -14.0608  -0.6574   9.4181
 F2R  H18  H  HCH2  0   0.257  -15.6184  -2.0798  10.6912
 F2R  H19  H  HCH2  0   0.267  -14.7926  -1.6898  12.2013
 F2R  H20  H  HOH1  0   0.506  -19.0129  -0.4362  10.5423
 F2R  H21  H  HOH1  0   0.508  -17.2711   5.1280  10.6056
 F2R  H22  H  HCH2  0   0.281  -13.9920   2.0962  10.0315
 F2R  H23  H  HCH2  0   0.254  -14.5586   3.4612  10.9926
 F2R  H24  H  HCH1  0   0.261  -12.4782   3.9924  10.0263
 F2R  H25  H  HCH1  0   0.279  -11.5443   4.4621   6.9008
 F2R  H26  H  HCR5  0   0.296  -15.2079   3.6197   6.6872
 F2R  H27  H  HNH2  0   0.402  -14.8558   5.7221   0.8826
 F2R  H28  H  HNH2  0   0.410  -15.8525   4.8938   2.0231
 F2R  H29  H  HCR6  0   0.249  -11.0148   6.7012   2.9645
 F2R  H30  H  HCH1  0   0.262  -13.0323   6.7257   7.4494
 F2R  H31  H  HOH1  0   0.457  -11.5655   6.7846   9.3507
 F2R  H32  H  HCH1  0   0.243  -14.7422   5.5139   8.6334
 F2R  H33  H  HOH1  0   0.465  -14.4826   6.1925  10.7513
 F2R  H34  H  HCR5  0   0.257  -13.3818  -3.1542  10.5479
 F2R  H35  H  HOH1  0   0.457  -11.7368  -3.0130   8.9291
 F2R  H36  H  HCR5  0   0.244  -12.1855  -2.1489  12.3306
 F2R  H37  H  HOH1  0   0.462   -9.9622  -2.4222  11.7485

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
 F2R  N8   C16  aromatic  1.330  0.020  1.330
 F2R  N8   C15  aromatic  1.338  0.020  1.338
 F2R  C16  N9   aromatic  1.322  0.020  1.322
 F2R  N9   C17  aromatic  1.332  0.020  1.332
 F2R  N7   C15  single    1.334  0.020  1.334
 F2R  C15  C14  aromatic  1.408  0.020  1.408
 F2R  C17  C14  aromatic  1.386  0.020  1.386
 F2R  C17  N5   aromatic  1.364  0.020  1.364
 F2R  C14  N6   aromatic  1.370  0.020  1.370
 F2R  N5   C12  single    1.454  0.020  1.454
 F2R  N5   C13  aromatic  1.369  0.020  1.369
 F2R  N6   C13  aromatic  1.302  0.020  1.302
 F2R  C12  O11  single    1.397  0.020  1.397
 F2R  C12  C18  single    1.533  0.020  1.533
 F2R  O12  C18  single    1.402  0.020  1.402
 F2R  O11  C11  single    1.426  0.020  1.426
 F2R  C18  C19  single    1.529  0.020  1.529
 F2R  C11  C19  single    1.529  0.020  1.529
 F2R  C11  C10  single    1.503  0.020  1.503
 F2R  C19  O13  single    1.396  0.020  1.396
 F2R  C10  O10  single    1.434  0.020  1.434
 F2R  O10  P2   single    1.587  0.020  1.587
 F2R  O14  C20  single    1.407  0.020  1.407
 F2R  O6   P1   double    1.472  0.020  1.472
 F2R  P2   O9   double    1.468  0.020  1.468
 F2R  P2   O7   single    1.622  0.020  1.622
 F2R  P2   O8   single    1.589  0.020  1.589
 F2R  C9   C8   single    1.514  0.020  1.514
 F2R  C9   O4   single    1.438  0.020  1.438
 F2R  C8   C20  single    1.531  0.020  1.531
 F2R  C8   O3   single    1.422  0.020  1.422
 F2R  O4   P1   single    1.583  0.020  1.583
 F2R  C20  C21  single    1.531  0.020  1.531
 F2R  P1   O7   single    1.622  0.020  1.622
 F2R  P1   O5   single    1.587  0.020  1.587
 F2R  C2   N2   single    1.442  0.020  1.442
 F2R  C2   C3   single    1.526  0.020  1.526
 F2R  N2   C1   single    1.362  0.020  1.362
 F2R  C1   N4   single    1.385  0.020  1.385
 F2R  C1   N1   double    1.284  0.020  1.284
 F2R  N4   C7   single    1.423  0.020  1.423
 F2R  O3   C7   single    1.418  0.020  1.418
 F2R  C3   C4   single    1.522  0.020  1.522
 F2R  C21  O15  single    1.392  0.020  1.392
 F2R  C21  C7   single    1.537  0.020  1.537
 F2R  C4   C5   single    1.535  0.020  1.535
 F2R  C5   N3   single    1.443  0.020  1.443
 F2R  C5   C6   single    1.525  0.020  1.525
 F2R  O1   C6   double    1.207  0.020  1.207
 F2R  C6   O2   single    1.327  0.020  1.327
 F2R  N1   H1   single    0.890  0.020  1.040
 F2R  N2   H3   single    0.860  0.020  1.020
 F2R  C2   H4   single    0.970  0.020  1.090
 F2R  C2   H5   single    0.970  0.020  1.090
 F2R  C3   H6   single    0.970  0.020  1.090
 F2R  C3   H7   single    0.970  0.020  1.090
 F2R  C4   H8   single    0.970  0.020  1.090
 F2R  C4   H9   single    0.970  0.020  1.090
 F2R  C5   H10  single    0.970  0.020  1.090
 F2R  N3   H11  single    0.890  0.020  1.040
 F2R  N3   H12  single    0.890  0.020  1.040
 F2R  O2   H14  single    0.850  0.020  0.980
 F2R  N4   H15  single    0.890  0.020  1.040
 F2R  C7   H16  single    0.970  0.020  1.090
 F2R  C8   H17  single    0.970  0.020  1.090
 F2R  C9   H18  single    0.970  0.020  1.090
 F2R  C9   H19  single    0.970  0.020  1.090
 F2R  O5   H20  single    0.850  0.020  0.980
 F2R  O8   H21  single    0.850  0.020  0.980
 F2R  C10  H22  single    0.970  0.020  1.090
 F2R  C10  H23  single    0.970  0.020  1.090
 F2R  C11  H24  single    0.970  0.020  1.090
 F2R  C12  H25  single    0.970  0.020  1.090
 F2R  C13  H26  single    0.930  0.020  1.080
 F2R  N7   H27  single    0.860  0.020  1.020
 F2R  N7   H28  single    0.860  0.020  1.020
 F2R  C16  H29  single    0.930  0.020  1.080
 F2R  C18  H30  single    0.970  0.020  1.090
 F2R  O12  H31  single    0.850  0.020  0.980
 F2R  C19  H32  single    0.970  0.020  1.090
 F2R  O13  H33  single    0.850  0.020  0.980
 F2R  C20  H34  single    0.970  0.020  1.090
 F2R  O14  H35  single    0.850  0.020  0.980
 F2R  C21  H36  single    0.970  0.020  1.090
 F2R  O15  H37  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
 F2R  H1   N1   C1   112.66  3.000
 F2R  N4   C1   N2   112.36  3.000
 F2R  N4   C1   N1   126.56  3.000
 F2R  N2   C1   N1   121.08  3.000
 F2R  H3   N2   C2   116.49  3.000
 F2R  H3   N2   C1   117.80  3.000
 F2R  C2   N2   C1   124.25  3.000
 F2R  H5   C2   H4   106.91  3.000
 F2R  H5   C2   C3   109.95  3.000
 F2R  H4   C2   C3   108.64  3.000
 F2R  H5   C2   N2   108.15  3.000
 F2R  H4   C2   N2   108.24  3.000
 F2R  C3   C2   N2   114.66  3.000
 F2R  H7   C3   H6   106.23  3.000
 F2R  H7   C3   C4   109.30  3.000
 F2R  H6   C3   C4   110.32  3.000
 F2R  H7   C3   C2   107.67  3.000
 F2R  H6   C3   C2   109.64  3.000
 F2R  C4   C3   C2   113.40  3.000
 F2R  H9   C4   H8   106.41  3.000
 F2R  H9   C4   C5   109.05  3.000
 F2R  H8   C4   C5   108.98  3.000
 F2R  H9   C4   C3   110.01  3.000
 F2R  H8   C4   C3   109.08  3.000
 F2R  C5   C4   C3   113.08  3.000
 F2R  H10  C5   C6   105.26  3.000
 F2R  H10  C5   N3   108.04  3.000
 F2R  C6   C5   N3   116.81  3.000
 F2R  H10  C5   C4   107.70  3.000
 F2R  C6   C5   C4   107.64  3.000
 F2R  N3   C5   C4   110.92  3.000
 F2R  H12  N3   H11  106.89  3.000
 F2R  H12  N3   C5   110.91  3.000
 F2R  H11  N3   C5   111.06  3.000
 F2R  O2   C6   O1   123.10  3.000
 F2R  O2   C6   C5   113.63  3.000
 F2R  O1   C6   C5   123.25  3.000
 F2R  H14  O2   C6   109.76  3.000
 F2R  H15  N4   C7   115.76  3.000
 F2R  H15  N4   C1   116.01  3.000
 F2R  C7   N4   C1   121.42  3.000
 F2R  H16  C7   C21  111.68  3.000
 F2R  H16  C7   O3   106.62  3.000
 F2R  C21  C7   O3   102.63  3.000
 F2R  H16  C7   N4   108.71  3.000
 F2R  C21  C7   N4   112.53  3.000
 F2R  O3   C7   N4   114.47  3.000
 F2R  C8   O3   C7   110.90  3.000
 F2R  H17  C8   C20  109.61  3.000
 F2R  H17  C8   C9   109.09  3.000
 F2R  C20  C8   C9   112.11  3.000
 F2R  H17  C8   O3   110.04  3.000
 F2R  C20  C8   O3   107.16  3.000
 F2R  C9   C8   O3   108.80  3.000
 F2R  H19  C9   H18  107.84  3.000
 F2R  H19  C9   O4   105.93  3.000
 F2R  H18  C9   O4   111.57  3.000
 F2R  H19  C9   C8   111.18  3.000
 F2R  H18  C9   C8   109.91  3.000
 F2R  O4   C9   C8   110.33  3.000
 F2R  P1   O4   C9   120.71  3.000
 F2R  O7   P1   O6   114.11  3.000
 F2R  O7   P1   O5   103.71  3.000
 F2R  O6   P1   O5   117.41  3.000
 F2R  O5   P1   O4   101.60  3.000
 F2R  O7   P1   O4    98.93  3.000
 F2R  O6   P1   O4   118.41  3.000
 F2R  H20  O5   P1   114.93  3.000
 F2R  P2   O7   P1   126.99  3.000
 F2R  O10  P2   O9   111.58  3.000
 F2R  O9   P2   O8   118.23  3.000
 F2R  O10  P2   O8   108.00  3.000
 F2R  O8   P2   O7    95.85  3.000
 F2R  O9   P2   O7   115.96  3.000
 F2R  O10  P2   O7   105.58  3.000
 F2R  H21  O8   P2   114.38  3.000
 F2R  C10  O10  P2   124.17  3.000
 F2R  H23  C10  H22  107.68  3.000
 F2R  H23  C10  C11  108.01  3.000
 F2R  H22  C10  C11  110.25  3.000
 F2R  H23  C10  O10  111.78  3.000
 F2R  H22  C10  O10  108.59  3.000
 F2R  C11  C10  O10  110.49  3.000
 F2R  H24  C11  C19  109.59  3.000
 F2R  H24  C11  O11  109.58  3.000
 F2R  C19  C11  O11  104.20  3.000
 F2R  H24  C11  C10  105.89  3.000
 F2R  C19  C11  C10  117.24  3.000
 F2R  O11  C11  C10  110.26  3.000
 F2R  C12  O11  C11  110.31  3.000
 F2R  H25  C12  C18  110.51  3.000
 F2R  H25  C12  N5   106.58  3.000
 F2R  C18  C12  N5   112.36  3.000
 F2R  H25  C12  O11  111.11  3.000
 F2R  C18  C12  O11  107.33  3.000
 F2R  N5   C12  O11  109.00  3.000
 F2R  C17  N5   C13  106.30  3.000
 F2R  C13  N5   C12  129.03  3.000
 F2R  C17  N5   C12  124.66  3.000
 F2R  H26  C13  N6   124.79  3.000
 F2R  H26  C13  N5   121.98  3.000
 F2R  N6   C13  N5   113.23  3.000
 F2R  C14  N6   C13  104.48  3.000
 F2R  C17  C14  C15  116.10  3.000
 F2R  C17  C14  N6   110.73  3.000
 F2R  C15  C14  N6   133.17  3.000
 F2R  N8   C15  N7   119.22  3.000
 F2R  N7   C15  C14  122.83  3.000
 F2R  N8   C15  C14  117.94  3.000
 F2R  H28  N7   H27  118.34  3.000
 F2R  H28  N7   C15  121.14  3.000
 F2R  H27  N7   C15  120.29  3.000
 F2R  C16  N8   C15  119.24  3.000
 F2R  H29  C16  N9   116.16  3.000
 F2R  H29  C16  N8   115.40  3.000
 F2R  N9   C16  N8   128.44  3.000
 F2R  C17  N9   C16  111.56  3.000
 F2R  N9   C17  C14  126.73  3.000
 F2R  C14  C17  N5   105.27  3.000
 F2R  N9   C17  N5   128.01  3.000
 F2R  H30  C18  C19  112.50  3.000
 F2R  H30  C18  O12  111.76  3.000
 F2R  C19  C18  O12  111.86  3.000
 F2R  H30  C18  C12  111.68  3.000
 F2R  C19  C18  C12  101.30  3.000
 F2R  O12  C18  C12  107.16  3.000
 F2R  H31  O12  C18  108.56  3.000
 F2R  H32  C19  O13  111.69  3.000
 F2R  H32  C19  C18  108.57  3.000
 F2R  O13  C19  C18  110.76  3.000
 F2R  H32  C19  C11  110.22  3.000
 F2R  O13  C19  C11  114.38  3.000
 F2R  C18  C19  C11  100.57  3.000
 F2R  H33  O13  C19  109.41  3.000
 F2R  H34  C20  C21  111.06  3.000
 F2R  H34  C20  O14  110.86  3.000
 F2R  C21  C20  O14  112.34  3.000
 F2R  H34  C20  C8   111.84  3.000
 F2R  C21  C20  C8   101.88  3.000
 F2R  O14  C20  C8   108.54  3.000
 F2R  H35  O14  C20  108.50  3.000
 F2R  H36  C21  O15  111.99  3.000
 F2R  H36  C21  C20  107.82  3.000
 F2R  O15  C21  C20  110.57  3.000
 F2R  H36  C21  C7   106.67  3.000
 F2R  O15  C21  C7   116.66  3.000
 F2R  C20  C21  C7   102.39  3.000
 F2R  H37  O15  C21  109.16  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
 F2R  CONST_01  C16  N9   C17  N5    180.00   0.0  0
 F2R  CONST_02  C15  C14  C17  N5    180.00   0.0  0
 F2R  CONST_03  N6   C14  C17  N5      0.00   0.0  0
 F2R  CONST_04  C14  N6   C13  N5      0.00   0.0  0
 F2R  CONST_05  N9   C17  N5   C13   180.00   0.0  0
 F2R  CONST_06  C14  C17  N5   C13     0.00   0.0  0
 F2R  CONST_07  C15  C14  N6   C13   180.00   0.0  0
 F2R  CONST_08  C17  C14  N6   C13     0.00   0.0  0
 F2R  CONST_09  N8   C15  C14  N6    180.00   0.0  0
 F2R  CONST_10  N9   C17  C14  N6    180.00   0.0  0
 F2R  CONST_11  C17  N5   C13  N6      0.00   0.0  0
 F2R  CONST_12  C16  N8   C15  C14     0.00   0.0  0
 F2R  CONST_13  C16  N9   C17  C14     0.00   0.0  0
 F2R  CONST_14  N9   C16  N8   C15     0.00   0.0  0
 F2R  CONST_15  N9   C17  C14  C15     0.00   0.0  0
 F2R  CONST_16  C17  N9   C16  N8      0.00   0.0  0
 F2R  CONST_17  C17  C14  C15  N8      0.00   0.0  0
 F2R  CONST_18  N9   C17  N5   C12     0.00   0.0  0
 F2R  CONST_19  C14  C17  N5   C12   180.00   0.0  0
 F2R  CONST_20  N6   C13  N5   C12   180.00   0.0  0
 F2R  CONST_21  N7   C15  C14  N6      0.00   0.0  0
 F2R  CONST_22  C16  N8   C15  N7    180.00   0.0  0
 F2R  CONST_23  C17  C14  C15  N7    180.00   0.0  0
 F2R  CONST_24  H26  C13  N5   C12     0.00   0.0  0
 F2R  CONST_25  H26  C13  N6   C14   180.00   0.0  0
 F2R  CONST_26  H29  C16  N8   C15   180.00   0.0  0
 F2R  CONST_27  H29  C16  N9   C17   180.00   0.0  0
 F2R  CONST_28  H26  C13  N5   C17   180.00   0.0  0
 F2R  CONST_29  H27  N7   C15  C14   180.00   0.0  0
 F2R  CONST_30  H28  N7   C15  C14     0.00   0.0  0
 F2R  CONST_31  H27  N7   C15  N8      0.00   0.0  0
 F2R  CONST_32  H28  N7   C15  N8    180.00   0.0  0
 F2R  CONST_33  C7   N4   C1   N1      0.00   0.0  0
 F2R  CONST_34  C7   N4   C1   N2    180.00   0.0  0
 F2R  CONST_35  C2   N2   C1   N1      0.00   0.0  0
 F2R  CONST_36  N4   C1   N2   C2    180.00   0.0  0
 F2R  CONST_40  H1   N1   C1   N2    180.00   0.0  0
 F2R  CONST_41  H14  O2   C6   C5    180.00   0.0  0
 F2R  CONST_42  H14  O2   C6   O1      0.00   0.0  0
 F2R  CONST_43  H3   N2   C1   N4      0.00   0.0  0
 F2R  CONST_44  H1   N1   C1   N4      0.00   0.0  0
 F2R  Var_01    P1   O4   C9   C8     93.46  30.0  3
 F2R  Var_02    C11  C10  O10  P2   -139.43  30.0  1
 F2R  Var_03    C3   C2   N2   C1    100.50  30.0  2
 F2R  Var_04    C4   C3   C2   N2    -64.48  30.0  3
 F2R  Var_05    C5   C4   C3   C2   -174.97  30.0  3
 F2R  Var_06    O6   P1   O4   C9    -38.11  30.0  3
 F2R  Var_07    O7   P1   O4   C9   -161.83  30.0  3
 F2R  Var_08    O5   P1   O4   C9     92.08  30.0  3
 F2R  Var_09    P2   O7   P1   O4    126.60  30.0  3
 F2R  Var_10    O10  P2   O7   P1    -63.66  30.0  3
 F2R  Var_11    O9   P2   O7   P1     60.43  30.0  3
 F2R  Var_12    O8   P2   O7   P1   -174.21  30.0  3
 F2R  Var_13    P2   O7   P1   O5   -129.05  30.0  3
 F2R  Var_14    P2   O7   P1   O6     -0.12  30.0  3
 F2R  Var_15    C10  O10  P2   O7    -55.04  30.0  1
 F2R  Var_16    C10  O10  P2   O8     46.61  30.0  1
 F2R  Var_17    C10  O10  P2   O9    178.17  30.0  1
 F2R  Var_18    H4   C2   N2   C1   -138.06  30.0  2
 F2R  Var_19    H5   C2   N2   C1    -22.57  30.0  2
 F2R  Var_20    H6   C3   C2   N2     59.31  30.0  3
 F2R  Var_21    H7   C3   C2   N2    174.47  30.0  3
 F2R  Var_22    H8   C4   C3   C2    -53.54  30.0  3
 F2R  Var_23    H9   C4   C3   C2     62.83  30.0  3
 F2R  Var_24    H3   N2   C2   C3    -65.40  30.0  3
 F2R  Var_25    H4   C2   C3   C4    174.30  30.0  2
 F2R  Var_26    H5   C2   C3   C4     57.61  30.0  2
 F2R  Var_27    H6   C3   C4   C5     61.60  30.0  1
 F2R  Var_28    H7   C3   C4   C5    -54.85  30.0  1
 F2R  Var_29    H18  C9   O4   P1    -29.02  30.0  2
 F2R  Var_30    H19  C9   O4   P1   -146.12  30.0  2
 F2R  Var_31    H22  C10  O10  P2     99.54  30.0  1
 F2R  Var_32    H23  C10  O10  P2    -19.11  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
 F2R  chir_01  C5   C4   N3   C6   positiv
 F2R  chir_02  C7   N4   O3   C21  negativ
 F2R  chir_03  C8   O3   C9   C20  positiv
 F2R  chir_06  C11  O11  C19  C10  negativ
 F2R  chir_07  C12  O11  N5   C18  negativ
 F2R  chir_08  C18  O12  C12  C19  negativ
 F2R  chir_09  C19  O13  C11  C18  positiv
 F2R  chir_10  C20  O14  C8   C21  positiv
 F2R  chir_11  C21  O15  C20  C7   positiv
 F2R  chir_12  P1   O4   O7   O5   both
 F2R  chir_13  P2   O9   O7   O8   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
 F2R  plan-1  C15  0.020
 F2R  plan-1  N7   0.020
 F2R  plan-1  H27  0.020
 F2R  plan-1  H28  0.020
 F2R  plan-2  C12  0.020
 F2R  plan-2  N5   0.020
 F2R  plan-2  C13  0.020
 F2R  plan-2  N6   0.020
 F2R  plan-2  C14  0.020
 F2R  plan-2  C15  0.020
 F2R  plan-2  N7   0.020
 F2R  plan-2  N8   0.020
 F2R  plan-2  C16  0.020
 F2R  plan-2  N9   0.020
 F2R  plan-2  C17  0.020
 F2R  plan-2  H26  0.020
 F2R  plan-2  H29  0.020
 F2R  plan-3  N1   0.020
 F2R  plan-3  C1   0.020
 F2R  plan-3  N2   0.020
 F2R  plan-3  C2   0.020
 F2R  plan-3  N4   0.020
 F2R  plan-3  C7   0.020
 F2R  plan-3  H1   0.020
 F2R  plan-3  H3   0.020
 F2R  plan-3  H15  0.020
 F2R  plan-4  C5   0.020
 F2R  plan-4  C6   0.020
 F2R  plan-4  O1   0.020
 F2R  plan-4  O2   0.020
 F2R  plan-4  H14  0.020

