# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 16:23:22 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-iodobenzyl)amino]propyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(I)c3
#
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
 F2I  F2I  N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-iodobenzyl)amino]propyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide  ligand  79  41  .  2021-08-09  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F2I
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
 F2I  N1    N  NH1   0  -0.631   0.5251   2.1647   4.0471
 F2I  C4    C  CR6   0  -0.002  -0.6671   3.2681   2.2975
 F2I  C5    C  CR16  0  -0.333  -1.9139   2.7373   2.6125
 F2I  C8    C  C     0   0.523   0.5866   2.6098   2.7771
 F2I  C10   C  CH2   0  -0.308  -4.1287   2.9420   4.8286
 F2I  C13   C  CH2   0  -0.454  -3.4620   1.8302   5.6342
 F2I  C15   C  CH1   0  -0.138   1.5585   1.4007   4.7035
 F2I  C17   C  CH2   0  -0.574   1.9159   2.0255   6.0577
 F2I  C20   C  CR6   0   0.088  -1.7575  -3.4349   6.8561
 F2I  C21   C  CR16  0  -0.289  -0.7045  -4.3272   7.0431
 F2I  C22   C  CR16  0  -0.231  -0.9546  -5.6716   7.2696
 F2I  C24   C  CR6   0  -0.202  -3.2989  -5.2619   7.1246
 F2I  C26   C  CR6   0   0.561   4.2352   4.8990   5.3172
 F2I  C28   C  CR6   0   0.207   2.4517   3.4177   5.8913
 F2I  C     C  CR6   0  -0.027  -3.0686   3.3523   2.1506
 F2I  C1    C  CR16  0  -0.332  -2.9659   4.4949   1.3633
 F2I  C2    C  CR6   0   0.126  -1.7279   5.0427   1.0433
 F2I  C3    C  CR16  0  -0.326  -0.5797   4.4060   1.5070
 F2I  O     O  O     0  -0.490  -5.1329   2.5267   1.3971
 F2I  N     N  NT    0  -0.449  -4.8115   2.4753   3.6325
 F2I  C9    C  CH2   0  -0.302  -6.1067   1.8408   3.8389
 F2I  C11   C  CH2   0  -0.431  -7.2693   2.8264   3.8725
 F2I  C12   C  CH3   0  -0.667  -8.5893   2.1133   4.1302
 F2I  C14   C  CH3   0  -0.682  -2.5988   2.3969   6.7515
 F2I  O1    O  O     0  -0.473   1.5734   2.5131   2.0665
 F2I  C16   C  CH1   0   0.068   1.1735  -0.0854   4.8103
 F2I  C18   C  CH2   0  -0.291  -0.0748  -0.3188   5.6423
 F2I  N2    N  NH1   0  -0.597  -0.3535  -1.7294   5.8006
 F2I  C19   C  CH2   0  -0.310  -1.5028  -1.9651   6.6486
 F2I  C23   C  CR16  0  -0.243  -2.2567  -6.1555   7.3140
 F2I  C25   C  CR16  0  -0.281  -3.0639  -3.9141   6.8928
 F2I  I     I  I     0   0.046  -5.2843  -5.9644   7.1761
 F2I  C27   C  CR16  0  -0.472   3.7784   3.6121   5.5163
 F2I  C29   C  CR16  0  -0.490   1.6159   4.5167   6.0594
 F2I  C30   C  CR6   0   0.560   2.1228   5.7839   5.8461
 F2I  C31   C  CR16  0  -0.573   3.4319   6.0133   5.4723
 F2I  F1    F  F     0  -0.309   1.3137   6.8391   6.0079
 F2I  O2    O  OH1   0  -0.662   0.9258  -0.6221   3.5326
 F2I  HN1   H  HNH1  0   0.382  -0.2990   2.3898   4.5804
 F2I  H5    H  HCR6  0   0.267  -1.9800   1.8151   3.1758
 F2I  H71   H  HCH3  0   0.249  -2.6023   6.7124   0.0025
 F2I  H72   H  HCH3  0   0.252  -1.0150   7.0414   0.6932
 F2I  H73   H  HCH3  0   0.254  -1.1514   6.0619  -0.7570
 F2I  H101  H  HCH2  0   0.262  -4.8582   3.4573   5.4608
 F2I  H102  H  HCH2  0   0.261  -3.3903   3.6953   4.5563
 F2I  H131  H  HCH2  0   0.245  -4.2159   1.1624   6.0576
 F2I  H132  H  HCH2  0   0.225  -2.8555   1.2085   4.9707
 F2I  H15   H  HCH1  0   0.285   2.4462   1.4583   4.0682
 F2I  H171  H  HCH2  0   0.261   1.0442   2.0447   6.7167
 F2I  H172  H  HCH2  0   0.280   2.6580   1.3886   6.5443
 F2I  H21   H  HCR6  0   0.256   0.3146  -3.9652   7.0039
 F2I  H22   H  HCR6  0   0.267  -0.1307  -6.3584   7.4139
 F2I  H1    H  HCR6  0   0.261  -3.8666   4.9730   0.9972
 F2I  H3    H  HCR6  0   0.260   0.3943   4.8120   1.2609
 F2I  H91   H  HCH2  0   0.245  -6.0619   1.2929   4.7830
 F2I  H92   H  HCH2  0   0.249  -6.2688   1.0981   3.0579
 F2I  H111  H  HCH2  0   0.223  -7.0969   3.5731   4.6522
 F2I  H112  H  HCH2  0   0.231  -7.3150   3.3653   2.9243
 F2I  H121  H  HCH3  0   0.222  -8.5808   1.5988   5.0928
 F2I  H122  H  HCH3  0   0.234  -9.4228   2.8153   4.1385
 F2I  H123  H  HCH3  0   0.222  -8.7930   1.3676   3.3595
 F2I  H141  H  HCH3  0   0.245  -3.1874   2.9926   7.4502
 F2I  H142  H  HCH3  0   0.242  -2.1135   1.6034   7.3200
 F2I  H143  H  HCH3  0   0.208  -1.8158   3.0516   6.3575
 F2I  H16   H  HCH1  0   0.221   2.0098  -0.6022   5.3016
 F2I  H181  H  HCH2  0   0.190  -0.9232   0.2233   5.1922
 F2I  H182  H  HCH2  0   0.240   0.0741   0.1059   6.6385
 F2I  HN2   H  HNH1  0   0.349  -0.5215  -2.1411   4.8905
 F2I  H191  H  HCH2  0   0.218  -2.4224  -1.4871   6.2764
 F2I  H192  H  HCH2  0   0.248  -1.3013  -1.5053   7.6226
 F2I  H23   H  HCR6  0   0.278  -2.4392  -7.2070   7.4884
 F2I  H25   H  HCR6  0   0.272  -3.8873  -3.2279   6.7387
 F2I  H27   H  HCR6  0   0.278   4.4475   2.7710   5.3847
 F2I  H29   H  HCR6  0   0.269   0.5825   4.3917   6.3578
 F2I  H31   H  HCR6  0   0.302   3.8101   7.0141   5.3117
 F2I  HO2   H  HOH1  0   0.455   1.7505  -0.6436   3.0370
 F2I  F     F  F     0  -0.309   5.5131   5.0842   4.9604
 F2I  C6    C  C     0   0.520  -4.4258   2.7542   2.3711
 F2I  C7    C  CH3   0  -0.723  -1.6229   6.2808   0.2025

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
 F2I  N1   C15   single    1.443  0.020  1.443
 F2I  N1   C8    single    1.347  0.020  1.347
 F2I  N1   HN1   single    0.860  0.020  1.020
 F2I  C4   C5    aromatic  1.391  0.020  1.391
 F2I  C4   C8    single    1.495  0.020  1.495
 F2I  C4   C3    aromatic  1.388  0.020  1.388
 F2I  C5   C     aromatic  1.387  0.020  1.387
 F2I  C5   H5    single    0.930  0.020  1.080
 F2I  C6   O     double    1.225  0.020  1.225
 F2I  C6   N     single    1.348  0.020  1.348
 F2I  C6   C     single    1.499  0.020  1.499
 F2I  C7   C2    single    1.500  0.020  1.500
 F2I  C7   H71   single    0.970  0.020  1.090
 F2I  C7   H72   single    0.970  0.020  1.090
 F2I  C7   H73   single    0.970  0.020  1.090
 F2I  C8   O1    double    1.220  0.020  1.220
 F2I  C10  N     single    1.454  0.020  1.454
 F2I  C10  C13   single    1.526  0.020  1.526
 F2I  C10  H101  single    0.970  0.020  1.090
 F2I  C10  H102  single    0.970  0.020  1.090
 F2I  C13  C14   single    1.522  0.020  1.522
 F2I  C13  H131  single    0.970  0.020  1.090
 F2I  C13  H132  single    0.970  0.020  1.090
 F2I  C15  C17   single    1.534  0.020  1.534
 F2I  C15  C16   single    1.539  0.020  1.539
 F2I  C15  H15   single    0.970  0.020  1.090
 F2I  C17  C28   single    1.501  0.020  1.501
 F2I  C17  H171  single    0.970  0.020  1.090
 F2I  C17  H172  single    0.970  0.020  1.090
 F2I  C20  C19   single    1.506  0.020  1.506
 F2I  C20  C25   aromatic  1.392  0.020  1.392
 F2I  C20  C21   aromatic  1.393  0.020  1.393
 F2I  C21  C22   aromatic  1.386  0.020  1.386
 F2I  C21  H21   single    0.930  0.020  1.080
 F2I  C22  C23   aromatic  1.390  0.020  1.390
 F2I  C22  H22   single    0.930  0.020  1.080
 F2I  C24  I     single    2.107  0.020  2.107
 F2I  C24  C25   aromatic  1.388  0.020  1.388
 F2I  C24  C23   aromatic  1.386  0.020  1.386
 F2I  C26  C27   aromatic  1.380  0.020  1.380
 F2I  C26  C31   aromatic  1.382  0.020  1.382
 F2I  C26  F     single    1.340  0.020  1.340
 F2I  C28  C29   aromatic  1.391  0.020  1.391
 F2I  C28  C27   aromatic  1.392  0.020  1.392
 F2I  C    C1    aromatic  1.391  0.020  1.391
 F2I  C1   C2    aromatic  1.391  0.020  1.391
 F2I  C1   H1    single    0.930  0.020  1.080
 F2I  C2   C3    aromatic  1.392  0.020  1.392
 F2I  C3   H3    single    0.930  0.020  1.080
 F2I  N    C9    single    1.457  0.020  1.457
 F2I  C9   C11   single    1.525  0.020  1.525
 F2I  C9   H91   single    0.970  0.020  1.090
 F2I  C9   H92   single    0.970  0.020  1.090
 F2I  C11  C12   single    1.522  0.020  1.522
 F2I  C11  H111  single    0.970  0.020  1.090
 F2I  C11  H112  single    0.970  0.020  1.090
 F2I  C12  H121  single    0.970  0.020  1.090
 F2I  C12  H122  single    0.970  0.020  1.090
 F2I  C12  H123  single    0.970  0.020  1.090
 F2I  C14  H141  single    0.970  0.020  1.090
 F2I  C14  H142  single    0.970  0.020  1.090
 F2I  C14  H143  single    0.970  0.020  1.090
 F2I  C16  O2    single    1.408  0.020  1.408
 F2I  C16  C18   single    1.518  0.020  1.518
 F2I  C16  H16   single    0.970  0.020  1.090
 F2I  C18  N2    single    1.447  0.020  1.447
 F2I  C18  H181  single    0.970  0.020  1.090
 F2I  C18  H182  single    0.970  0.020  1.090
 F2I  N2   C19   single    1.448  0.020  1.448
 F2I  N2   HN2   single    0.890  0.020  1.040
 F2I  C19  H191  single    0.970  0.020  1.090
 F2I  C19  H192  single    0.970  0.020  1.090
 F2I  C23  H23   single    0.930  0.020  1.080
 F2I  C25  H25   single    0.930  0.020  1.080
 F2I  C27  H27   single    0.930  0.020  1.080
 F2I  C29  C30   aromatic  1.381  0.020  1.381
 F2I  C29  H29   single    0.930  0.020  1.080
 F2I  C30  F1    single    1.340  0.020  1.340
 F2I  C30  C31   aromatic  1.381  0.020  1.381
 F2I  C31  H31   single    0.930  0.020  1.080
 F2I  O2   HO2   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
 F2I  HN1   N1   C15   117.62  3.000
 F2I  HN1   N1   C8    117.56  3.000
 F2I  C15   N1   C8    124.82  3.000
 F2I  C3    C4   C8    119.39  3.000
 F2I  C3    C4   C5    119.87  3.000
 F2I  C8    C4   C5    120.72  3.000
 F2I  H5    C5   C     120.00  3.000
 F2I  H5    C5   C4    119.84  3.000
 F2I  C     C5   C4    120.09  3.000
 F2I  O1    C8   C4    121.77  3.000
 F2I  O1    C8   N1    124.05  3.000
 F2I  C4    C8   N1    114.18  3.000
 F2I  H102  C10  H101  105.70  3.000
 F2I  H102  C10  N     109.54  3.000
 F2I  H101  C10  N     108.26  3.000
 F2I  H102  C10  C13   109.85  3.000
 F2I  H101  C10  C13   109.23  3.000
 F2I  N     C10  C13   113.92  3.000
 F2I  H132  C13  H131  105.70  3.000
 F2I  H132  C13  C14   110.05  3.000
 F2I  H131  C13  C14   109.55  3.000
 F2I  H132  C13  C10   109.66  3.000
 F2I  H131  C13  C10   110.39  3.000
 F2I  C14   C13  C10   111.35  3.000
 F2I  H15   C15  C16   107.12  3.000
 F2I  H15   C15  C17   107.61  3.000
 F2I  C16   C15  C17   112.98  3.000
 F2I  H15   C15  N1    106.82  3.000
 F2I  C16   C15  N1    111.32  3.000
 F2I  C17   C15  N1    110.66  3.000
 F2I  H172  C17  H171  106.47  3.000
 F2I  H172  C17  C28   110.34  3.000
 F2I  H171  C17  C28   109.59  3.000
 F2I  H172  C17  C15   108.31  3.000
 F2I  H171  C17  C15   110.72  3.000
 F2I  C28   C17  C15   111.29  3.000
 F2I  C25   C20  C19   119.89  3.000
 F2I  C25   C20  C21   119.04  3.000
 F2I  C19   C20  C21   121.05  3.000
 F2I  H21   C21  C22   120.02  3.000
 F2I  H21   C21  C20   119.53  3.000
 F2I  C22   C21  C20   120.45  3.000
 F2I  H22   C22  C23   119.21  3.000
 F2I  H22   C22  C21   119.99  3.000
 F2I  C23   C22  C21   120.80  3.000
 F2I  I     C24  C25   119.18  3.000
 F2I  C25   C24  C23   121.45  3.000
 F2I  I     C24  C23   119.36  3.000
 F2I  F     C26  C31   118.21  3.000
 F2I  F     C26  C27   118.88  3.000
 F2I  C31   C26  C27   122.90  3.000
 F2I  C29   C28  C27   119.66  3.000
 F2I  C27   C28  C17   119.97  3.000
 F2I  C29   C28  C17   120.33  3.000
 F2I  C1    C    C6    118.53  3.000
 F2I  C1    C    C5    119.41  3.000
 F2I  C6    C    C5    121.84  3.000
 F2I  H1    C1   C2    119.23  3.000
 F2I  H1    C1   C     119.49  3.000
 F2I  C2    C1   C     121.28  3.000
 F2I  C3    C2   C1    118.50  3.000
 F2I  C3    C2   C7    120.41  3.000
 F2I  C1    C2   C7    121.08  3.000
 F2I  H3    C3   C2    119.62  3.000
 F2I  H3    C3   C4    119.54  3.000
 F2I  C2    C3   C4    120.83  3.000
 F2I  C9    N    C10   116.14  3.000
 F2I  C9    N    C6    118.49  3.000
 F2I  C10   N    C6    124.67  3.000
 F2I  H92   C9   H91   106.47  3.000
 F2I  H92   C9   C11   110.05  3.000
 F2I  H91   C9   C11   109.66  3.000
 F2I  H92   C9   N     109.11  3.000
 F2I  H91   C9   N     107.72  3.000
 F2I  C11   C9   N     113.55  3.000
 F2I  H112  C11  H111  106.79  3.000
 F2I  H112  C11  C12   110.00  3.000
 F2I  H111  C11  C12   109.63  3.000
 F2I  H112  C11  C9    109.39  3.000
 F2I  H111  C11  C9    109.69  3.000
 F2I  C12   C11  C9    111.24  3.000
 F2I  H123  C12  H122  107.62  3.000
 F2I  H123  C12  H121  107.58  3.000
 F2I  H122  C12  H121  107.63  3.000
 F2I  H123  C12  C11   111.24  3.000
 F2I  H122  C12  C11   111.27  3.000
 F2I  H121  C12  C11   111.31  3.000
 F2I  H143  C14  H142  107.75  3.000
 F2I  H143  C14  H141  106.87  3.000
 F2I  H142  C14  H141  107.68  3.000
 F2I  H143  C14  C13   111.37  3.000
 F2I  H142  C14  C13   111.37  3.000
 F2I  H141  C14  C13   111.57  3.000
 F2I  H16   C16  O2    111.12  3.000
 F2I  H16   C16  C18   107.96  3.000
 F2I  O2    C16  C18   107.10  3.000
 F2I  H16   C16  C15   107.14  3.000
 F2I  C18   C16  C15   113.09  3.000
 F2I  O2    C16  C15   110.44  3.000
 F2I  H182  C18  H181  106.60  3.000
 F2I  H182  C18  N2    107.78  3.000
 F2I  H181  C18  N2    112.07  3.000
 F2I  H182  C18  C16   109.13  3.000
 F2I  H181  C18  C16   109.47  3.000
 F2I  N2    C18  C16   111.61  3.000
 F2I  HN2   N2   C19   109.17  3.000
 F2I  HN2   N2   C18   109.27  3.000
 F2I  C19   N2   C18   112.08  3.000
 F2I  H192  C19  H191  105.77  3.000
 F2I  H192  C19  N2    107.84  3.000
 F2I  H191  C19  N2    113.22  3.000
 F2I  H192  C19  C20   108.55  3.000
 F2I  H191  C19  C20   109.20  3.000
 F2I  N2    C19  C20   111.96  3.000
 F2I  H23   C23  C24   121.47  3.000
 F2I  H23   C23  C22   120.12  3.000
 F2I  C24   C23  C22   118.40  3.000
 F2I  H25   C25  C24   120.70  3.000
 F2I  H25   C25  C20   119.45  3.000
 F2I  C24   C25  C20   119.85  3.000
 F2I  H27   C27  C28   120.87  3.000
 F2I  H27   C27  C26   120.15  3.000
 F2I  C28   C27  C26   118.98  3.000
 F2I  H29   C29  C30   119.91  3.000
 F2I  H29   C29  C28   121.04  3.000
 F2I  C30   C29  C28   119.05  3.000
 F2I  F1    C30  C31   118.33  3.000
 F2I  C31   C30  C29   122.83  3.000
 F2I  F1    C30  C29   118.84  3.000
 F2I  H31   C31  C30   121.70  3.000
 F2I  H31   C31  C26   121.72  3.000
 F2I  C30   C31  C26   116.58  3.000
 F2I  HO2   O2   C16   108.97  3.000
 F2I  N     C6   O     122.70  3.000
 F2I  N     C6   C     118.62  3.000
 F2I  O     C6   C     118.67  3.000
 F2I  H73   C7   H72   107.15  3.000
 F2I  H73   C7   H71   107.86  3.000
 F2I  H72   C7   H71   107.92  3.000
 F2I  H73   C7   C2    110.94  3.000
 F2I  H72   C7   C2    111.25  3.000
 F2I  H71   C7   C2    111.53  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
 F2I  CONST_01  C1    C    C5   C4      0.00   0.0  0
 F2I  CONST_02  C1    C2   C3   C4      0.00   0.0  0
 F2I  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 F2I  CONST_04  C2    C1   C    C5      0.00   0.0  0
 F2I  CONST_05  C23   C24  C25  C20     0.00   0.0  0
 F2I  CONST_06  C23   C22  C21  C20     0.00   0.0  0
 F2I  CONST_07  C24   C25  C20  C21     0.00   0.0  0
 F2I  CONST_08  C24   C23  C22  C21     0.00   0.0  0
 F2I  CONST_09  C25   C20  C21  C22     0.00   0.0  0
 F2I  CONST_10  C25   C24  C23  C22     0.00   0.0  0
 F2I  CONST_11  C29   C28  C27  C26     0.00   0.0  0
 F2I  CONST_12  C29   C30  C31  C26     0.00   0.0  0
 F2I  CONST_13  C31   C30  C29  C28     0.00   0.0  0
 F2I  CONST_14  C31   C26  C27  C28     0.00   0.0  0
 F2I  CONST_15  C3    C4   C5   C       0.00   0.0  0
 F2I  CONST_16  C3    C2   C1   C       0.00   0.0  0
 F2I  CONST_17  C30   C31  C26  C27     0.00   0.0  0
 F2I  CONST_18  C30   C29  C28  C27     0.00   0.0  0
 F2I  CONST_19  C6    C    C5   C4    180.00   0.0  0
 F2I  CONST_20  C7    C2   C3   C4    180.00   0.0  0
 F2I  CONST_21  C2    C1   C    C6    180.00   0.0  0
 F2I  CONST_22  C     C1   C2   C7    180.00   0.0  0
 F2I  CONST_23  C     C5   C4   C8    180.00   0.0  0
 F2I  CONST_24  C2    C3   C4   C8    180.00   0.0  0
 F2I  CONST_25  C30   C29  C28  C17   180.00   0.0  0
 F2I  CONST_26  C26   C27  C28  C17   180.00   0.0  0
 F2I  CONST_27  I     C24  C25  C20   180.00   0.0  0
 F2I  CONST_28  C19   C20  C21  C22   180.00   0.0  0
 F2I  CONST_29  I     C24  C23  C22   180.00   0.0  0
 F2I  CONST_30  C19   C20  C25  C24   180.00   0.0  0
 F2I  CONST_31  F1    C30  C31  C26   180.00   0.0  0
 F2I  CONST_32  F1    C30  C29  C28   180.00   0.0  0
 F2I  CONST_33  F     C26  C27  C28   180.00   0.0  0
 F2I  CONST_34  F     C26  C31  C30   180.00   0.0  0
 F2I  CONST_35  H3    C3   C4   C5    180.00   0.0  0
 F2I  CONST_36  H1    C1   C    C5    180.00   0.0  0
 F2I  CONST_37  H22   C22  C21  C20   180.00   0.0  0
 F2I  CONST_38  H25   C25  C20  C21   180.00   0.0  0
 F2I  CONST_39  H23   C23  C22  C21   180.00   0.0  0
 F2I  CONST_40  H5    C5   C    C1    180.00   0.0  0
 F2I  CONST_41  H21   C21  C22  C23   180.00   0.0  0
 F2I  CONST_42  H31   C31  C26  C27   180.00   0.0  0
 F2I  CONST_43  H29   C29  C28  C27   180.00   0.0  0
 F2I  CONST_44  H27   C27  C28  C29   180.00   0.0  0
 F2I  CONST_45  C15   N1   C8   C4    180.00   0.0  0
 F2I  CONST_46  C     C6   N    C10     0.00   0.0  0
 F2I  CONST_47  C9    N    C6   C     180.00   0.0  0
 F2I  CONST_48  HN1   N1   C8   C4      0.00   0.0  0
 F2I  CONST_49  O     C6   N    C10   180.00   0.0  0
 F2I  CONST_50  O1    C8   N1   C15     0.00   0.0  0
 F2I  CONST_51  C9    N    C6   O       0.00   0.0  0
 F2I  Var_01    C5    C4   C8   N1    -41.25  30.0  2
 F2I  Var_02    O     C6   C    C5   -123.35  30.0  2
 F2I  Var_03    C29   C28  C17  C15    97.52  30.0  2
 F2I  Var_04    N2    C19  C20  C21    39.84  30.0  2
 F2I  Var_05    H71   C7   C2   C1      6.43  30.0  2
 F2I  Var_06    C18   N2   C19  C20  -177.73  30.0  1
 F2I  Var_07    C13   C10  N    C6   -112.60  30.0  1
 F2I  Var_08    C11   C9   N    C6    -83.90  30.0  3
 F2I  Var_09    C14   C13  C10  N     171.66  30.0  3
 F2I  Var_10    C12   C11  C9   N    -178.37  30.0  3
 F2I  Var_11    C19   N2   C18  C16   177.08  30.0  3
 F2I  Var_12    H141  C14  C13  C10    60.28  30.0  3
 F2I  Var_13    H121  C12  C11  C9     60.86  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
 F2I  chir_01  C15  N1  C17  C16  negativ
 F2I  chir_02  C16  O2  C15  C18  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
 F2I  plan-1  C4   0.020
 F2I  plan-1  C5   0.020
 F2I  plan-1  C8   0.020
 F2I  plan-1  C    0.020
 F2I  plan-1  C1   0.020
 F2I  plan-1  C2   0.020
 F2I  plan-1  C3   0.020
 F2I  plan-1  H5   0.020
 F2I  plan-1  H1   0.020
 F2I  plan-1  H3   0.020
 F2I  plan-1  C6   0.020
 F2I  plan-1  C7   0.020
 F2I  plan-2  C20  0.020
 F2I  plan-2  C21  0.020
 F2I  plan-2  C22  0.020
 F2I  plan-2  C24  0.020
 F2I  plan-2  C19  0.020
 F2I  plan-2  C23  0.020
 F2I  plan-2  C25  0.020
 F2I  plan-2  I    0.020
 F2I  plan-2  H21  0.020
 F2I  plan-2  H22  0.020
 F2I  plan-2  H23  0.020
 F2I  plan-2  H25  0.020
 F2I  plan-3  C17  0.020
 F2I  plan-3  C26  0.020
 F2I  plan-3  C28  0.020
 F2I  plan-3  C27  0.020
 F2I  plan-3  C29  0.020
 F2I  plan-3  C30  0.020
 F2I  plan-3  C31  0.020
 F2I  plan-3  F1   0.020
 F2I  plan-3  H27  0.020
 F2I  plan-3  H29  0.020
 F2I  plan-3  H31  0.020
 F2I  plan-3  F    0.020
 F2I  plan-4  N1   0.020
 F2I  plan-4  C4   0.020
 F2I  plan-4  C8   0.020
 F2I  plan-4  C15  0.020
 F2I  plan-4  O1   0.020
 F2I  plan-4  HN1  0.020
 F2I  plan-5  C10  0.020
 F2I  plan-5  C    0.020
 F2I  plan-5  O    0.020
 F2I  plan-5  N    0.020
 F2I  plan-5  C9   0.020
 F2I  plan-5  C6   0.020

