# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 04:23:38 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: ~{N}-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Cc1ccc2nn(C)cc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3
#
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
 F5E  F5E  ~{N}-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide  ligand  75  35  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F5E
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
 F5E  C1   C  CH3   0  -0.661   0.3308  -1.6439  -1.1653
 F5E  C2   C  CH1   0  -0.221  -0.3699  -0.3999  -1.6967
 F5E  C3   C  CH3   0  -0.664   0.5017   0.3182  -2.7216
 F5E  C4   C  CH2   0  -0.512  -1.7398  -0.7037  -2.3283
 F5E  C5   C  CR6   0   0.096  -2.7860  -1.2548  -1.3938
 F5E  C6   C  CR16  0  -0.322  -2.7512  -2.6581  -1.1284
 F5E  C7   C  CR16  0  -0.285  -3.6410  -3.3016  -0.3206
 F5E  C8   C  CR56  0   0.232  -4.6744  -2.5300   0.2505
 F5E  C9   C  CR15  0   0.032  -5.9304  -0.7484   0.6260
 F5E  C10  C  CR56  0  -0.092  -4.7581  -1.1374  -0.0166
 F5E  C11  C  CR6   0   0.146  -3.7910  -0.4942  -0.8319
 F5E  C12  C  CR6   0  -0.219  -2.0352   2.1126   0.4030
 F5E  O1   O  OS    0  -0.637  -4.5078   1.7927   1.1317
 F5E  S    S  S     0   1.356  -3.7386   2.1068  -0.0575
 F5E  O2   O  OS    0  -0.653  -4.0177   3.3172  -0.8114
 F5E  N3   N  NC1   0  -0.832  -3.9722   0.8742  -1.1506
 F5E  N1   N  N     0  -0.334  -5.6961  -2.9433   1.0041
 F5E  N2   N  NR5   0  -0.251  -6.4203  -1.8506   1.2009
 F5E  C28  C  CH3   0  -0.507  -7.6334  -1.9381   1.9813
 F5E  C13  C  CR16  0  -0.225  -1.1338   2.8815  -0.3214
 F5E  C14  C  CR16  0  -0.288   0.2021   2.8686   0.0419
 F5E  C15  C  CR6   0   0.140   0.6520   2.0994   1.1133
 F5E  C16  C  CR16  0  -0.287  -0.2755   1.3408   1.8257
 F5E  C17  C  CR16  0  -0.214  -1.6168   1.3419   1.4811
 F5E  C18  C  CH2   0  -0.504   2.1131   2.0378   1.4471
 F5E  C19  C  CH2   0  -0.422   2.7808   0.8282   0.7889
 F5E  C20  C  CH2   0  -0.423   4.2872   0.7888   1.0051
 F5E  C21  C  CH2   0  -0.404   4.9397  -0.4074   0.3218
 F5E  C22  C  CH1   0  -0.232   6.4476  -0.5173   0.5315
 F5E  C23  C  CH2   0  -0.420   6.9988  -1.8045  -0.0770
 F5E  C24  C  CH2   0  -0.276   8.5075  -1.9007   0.0853
 F5E  N4   N  NT    0  -0.407   9.1750  -0.7516  -0.4955
 F5E  C25  C  CH3   0  -0.515  10.6112  -0.8799  -0.4129
 F5E  C26  C  CH2   0  -0.271   8.7198   0.4831   0.1136
 F5E  C27  C  CH2   0  -0.430   7.2190   0.6673  -0.0452
 F5E  H1   H  HCH3  0   0.230   1.3139  -1.3863  -0.7684
 F5E  H2   H  HCH3  0   0.231  -0.2310  -2.1190  -0.3607
 F5E  H3   H  HCH3  0   0.212   0.4771  -2.3856  -1.9555
 F5E  H4   H  HCH1  0   0.246  -0.5274   0.2817  -0.8582
 F5E  H5   H  HCH3  0   0.217   0.6632  -0.2990  -3.6091
 F5E  H6   H  HCH3  0   0.225   0.0418   1.2540  -3.0440
 F5E  H7   H  HCH3  0   0.230   1.4808   0.5606  -2.3050
 F5E  H8   H  HCH2  0   0.227  -2.0883   0.2088  -2.8183
 F5E  H9   H  HCH2  0   0.246  -1.5932  -1.4229  -3.1405
 F5E  H10  H  HCR6  0   0.256  -1.9761  -3.2384  -1.6126
 F5E  H11  H  HCR6  0   0.257  -3.5794  -4.3686  -0.1522
 F5E  H12  H  HCR5  0   0.293  -6.4312   0.1997   0.7107
 F5E  H13  H  HNC1  0   0.416  -3.6543   1.1453  -2.0744
 F5E  H14  H  HCH3  0   0.267  -8.3427  -2.6031   1.4936
 F5E  H15  H  HCH3  0   0.268  -7.4076  -2.3198   2.9743
 F5E  H16  H  HCH3  0   0.263  -8.0717  -0.9487   2.0694
 F5E  H17  H  HCR6  0   0.281  -1.4596   3.4870  -1.1562
 F5E  H18  H  HCR6  0   0.262   0.9072   3.4695  -0.5191
 F5E  H19  H  HCR6  0   0.261   0.0522   0.7441   2.6683
 F5E  H20  H  HCR6  0   0.281  -2.3208   0.7521   2.0522
 F5E  H21  H  HCH2  0   0.244   2.6065   2.9518   1.1071
 F5E  H22  H  HCH2  0   0.246   2.2497   1.9856   2.5303
 F5E  H23  H  HCH2  0   0.223   2.3232  -0.0892   1.1720
 F5E  H24  H  HCH2  0   0.229   2.5691   0.8466  -0.2850
 F5E  H25  H  HCH2  0   0.220   4.7193   1.7208   0.6292
 F5E  H26  H  HCH2  0   0.213   4.5051   0.7604   2.0784
 F5E  H27  H  HCH2  0   0.216   4.4663  -1.3252   0.6891
 F5E  H28  H  HCH2  0   0.205   4.7295  -0.3697  -0.7539
 F5E  H29  H  HCH1  0   0.204   6.6417  -0.5516   1.6130
 F5E  H30  H  HCH2  0   0.226   6.5294  -2.6752   0.3890
 F5E  H31  H  HCH2  0   0.209   6.7479  -1.8415  -1.1431
 F5E  H32  H  HCH2  0   0.179   8.7498  -2.0062   1.1597
 F5E  H33  H  HCH2  0   0.230   8.8783  -2.8049  -0.4057
 F5E  H35  H  HCH3  0   0.229  10.9377  -1.7873  -0.9238
 F5E  H36  H  HCH3  0   0.229  11.0947  -0.0306  -0.8989
 F5E  H37  H  HCH3  0   0.187  10.9850  -0.9280   0.6228
 F5E  H38  H  HCH2  0   0.179   8.9762   0.5185   1.1894
 F5E  H39  H  HCH2  0   0.229   9.2457   1.3183  -0.3568
 F5E  H40  H  HCH2  0   0.209   6.9764   0.7765  -1.1084
 F5E  H41  H  HCH2  0   0.232   6.9284   1.6008   0.4422

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
 F5E  C25  N4   single    1.444  0.020  1.444
 F5E  C24  N4   single    1.450  0.020  1.450
 F5E  C24  C23  single    1.520  0.020  1.520
 F5E  N4   C26  single    1.450  0.020  1.450
 F5E  C22  C23  single    1.527  0.020  1.527
 F5E  C22  C27  single    1.527  0.020  1.527
 F5E  C22  C21  single    1.526  0.020  1.526
 F5E  C26  C27  single    1.520  0.020  1.520
 F5E  C20  C21  single    1.524  0.020  1.524
 F5E  C20  C19  single    1.522  0.020  1.522
 F5E  C19  C18  single    1.530  0.020  1.530
 F5E  C18  C15  single    1.500  0.020  1.500
 F5E  C15  C16  aromatic  1.394  0.020  1.394
 F5E  C15  C14  aromatic  1.394  0.020  1.394
 F5E  C16  C17  aromatic  1.385  0.020  1.385
 F5E  C14  C13  aromatic  1.385  0.020  1.385
 F5E  O1   S    double    1.451  0.020  1.451
 F5E  C17  C12  aromatic  1.390  0.020  1.390
 F5E  C13  C12  aromatic  1.389  0.020  1.389
 F5E  C12  S    single    1.765  0.020  1.765
 F5E  O2   S    double    1.453  0.020  1.453
 F5E  S    N3   single    1.664  0.020  1.664
 F5E  N3   C11  single    1.417  0.020  1.417
 F5E  C9   C10  aromatic  1.392  0.020  1.392
 F5E  C9   N2   aromatic  1.336  0.020  1.336
 F5E  C11  C10  aromatic  1.419  0.020  1.419
 F5E  C11  C5   aromatic  1.380  0.020  1.380
 F5E  C10  C8   aromatic  1.420  0.020  1.420
 F5E  C28  N2   single    1.445  0.020  1.445
 F5E  N2   N1   aromatic  1.326  0.020  1.326
 F5E  C4   C5   single    1.507  0.020  1.507
 F5E  C4   C2   single    1.539  0.020  1.539
 F5E  C5   C6   aromatic  1.429  0.020  1.429
 F5E  C8   N1   aromatic  1.335  0.020  1.335
 F5E  C8   C7   aromatic  1.411  0.020  1.411
 F5E  C1   C2   single    1.523  0.020  1.523
 F5E  C6   C7   aromatic  1.363  0.020  1.363
 F5E  C2   C3   single    1.525  0.020  1.525
 F5E  C1   H1   single    0.970  0.020  1.090
 F5E  C1   H2   single    0.970  0.020  1.090
 F5E  C1   H3   single    0.970  0.020  1.090
 F5E  C2   H4   single    0.970  0.020  1.090
 F5E  C3   H5   single    0.970  0.020  1.090
 F5E  C3   H6   single    0.970  0.020  1.090
 F5E  C3   H7   single    0.970  0.020  1.090
 F5E  C4   H8   single    0.970  0.020  1.090
 F5E  C4   H9   single    0.970  0.020  1.090
 F5E  C6   H10  single    0.930  0.020  1.080
 F5E  C7   H11  single    0.930  0.020  1.080
 F5E  C9   H12  single    0.930  0.020  1.080
 F5E  N3   H13  single    0.890  0.020  1.040
 F5E  C28  H14  single    0.970  0.020  1.090
 F5E  C28  H15  single    0.970  0.020  1.090
 F5E  C28  H16  single    0.970  0.020  1.090
 F5E  C13  H17  single    0.930  0.020  1.080
 F5E  C14  H18  single    0.930  0.020  1.080
 F5E  C16  H19  single    0.930  0.020  1.080
 F5E  C17  H20  single    0.930  0.020  1.080
 F5E  C18  H21  single    0.970  0.020  1.090
 F5E  C18  H22  single    0.970  0.020  1.090
 F5E  C19  H23  single    0.970  0.020  1.090
 F5E  C19  H24  single    0.970  0.020  1.090
 F5E  C20  H25  single    0.970  0.020  1.090
 F5E  C20  H26  single    0.970  0.020  1.090
 F5E  C21  H27  single    0.970  0.020  1.090
 F5E  C21  H28  single    0.970  0.020  1.090
 F5E  C22  H29  single    0.970  0.020  1.090
 F5E  C23  H30  single    0.970  0.020  1.090
 F5E  C23  H31  single    0.970  0.020  1.090
 F5E  C24  H32  single    0.970  0.020  1.090
 F5E  C24  H33  single    0.970  0.020  1.090
 F5E  C25  H35  single    0.970  0.020  1.090
 F5E  C25  H36  single    0.970  0.020  1.090
 F5E  C25  H37  single    0.970  0.020  1.090
 F5E  C26  H38  single    0.970  0.020  1.090
 F5E  C26  H39  single    0.970  0.020  1.090
 F5E  C27  H40  single    0.970  0.020  1.090
 F5E  C27  H41  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
 F5E  H3   C1   H2   107.86  3.000
 F5E  H3   C1   H1   107.60  3.000
 F5E  H2   C1   H1   107.37  3.000
 F5E  H3   C1   C2   111.31  3.000
 F5E  H2   C1   C2   112.10  3.000
 F5E  H1   C1   C2   110.40  3.000
 F5E  H4   C2   C4   108.06  3.000
 F5E  H4   C2   C3   107.73  3.000
 F5E  C4   C2   C3   109.02  3.000
 F5E  H4   C2   C1   107.95  3.000
 F5E  C3   C2   C1   110.86  3.000
 F5E  C4   C2   C1   113.04  3.000
 F5E  H7   C3   H6   107.48  3.000
 F5E  H7   C3   H5   107.63  3.000
 F5E  H6   C3   H5   107.86  3.000
 F5E  H7   C3   C2   111.15  3.000
 F5E  H6   C3   C2   111.18  3.000
 F5E  H5   C3   C2   111.36  3.000
 F5E  H9   C4   H8   104.98  3.000
 F5E  H9   C4   C5   108.23  3.000
 F5E  H8   C4   C5   111.22  3.000
 F5E  H9   C4   C2   108.36  3.000
 F5E  H8   C4   C2   107.64  3.000
 F5E  C5   C4   C2   115.83  3.000
 F5E  C11  C5   C6   118.91  3.000
 F5E  C6   C5   C4   117.22  3.000
 F5E  C11  C5   C4   123.82  3.000
 F5E  H10  C6   C7   118.64  3.000
 F5E  H10  C6   C5   117.44  3.000
 F5E  C7   C6   C5   123.91  3.000
 F5E  H11  C7   C8   121.21  3.000
 F5E  H11  C7   C6   121.37  3.000
 F5E  C8   C7   C6   117.38  3.000
 F5E  N1   C8   C10  111.38  3.000
 F5E  N1   C8   C7   128.31  3.000
 F5E  C10  C8   C7   120.22  3.000
 F5E  H12  C9   N2   121.50  3.000
 F5E  H12  C9   C10  132.43  3.000
 F5E  N2   C9   C10  106.07  3.000
 F5E  C11  C10  C9   135.42  3.000
 F5E  C11  C10  C8   120.82  3.000
 F5E  C9   C10  C8   103.69  3.000
 F5E  N3   C11  C10  118.68  3.000
 F5E  C10  C11  C5   118.72  3.000
 F5E  N3   C11  C5   122.27  3.000
 F5E  C17  C12  C13  121.08  3.000
 F5E  C13  C12  S    119.49  3.000
 F5E  C17  C12  S    119.43  3.000
 F5E  N3   S    O2   104.43  3.000
 F5E  N3   S    O1   107.68  3.000
 F5E  O2   S    O1   120.25  3.000
 F5E  N3   S    C12  108.02  3.000
 F5E  O2   S    C12  108.55  3.000
 F5E  O1   S    C12  107.37  3.000
 F5E  H13  N3   S    110.88  3.000
 F5E  H13  N3   C11  115.03  3.000
 F5E  S    N3   C11  123.35  3.000
 F5E  N2   N1   C8   104.28  3.000
 F5E  C28  N2   N1   119.27  3.000
 F5E  N1   N2   C9   114.56  3.000
 F5E  C28  N2   C9   126.16  3.000
 F5E  H16  C28  H15  109.24  3.000
 F5E  H16  C28  H14  109.29  3.000
 F5E  H15  C28  H14  109.28  3.000
 F5E  H16  C28  N2   109.12  3.000
 F5E  H15  C28  N2   109.88  3.000
 F5E  H14  C28  N2   110.01  3.000
 F5E  H17  C13  C14  119.90  3.000
 F5E  H17  C13  C12  121.14  3.000
 F5E  C14  C13  C12  118.96  3.000
 F5E  H18  C14  C15  119.63  3.000
 F5E  H18  C14  C13  119.15  3.000
 F5E  C15  C14  C13  121.23  3.000
 F5E  C18  C15  C16  120.80  3.000
 F5E  C16  C15  C14  118.59  3.000
 F5E  C18  C15  C14  120.55  3.000
 F5E  H19  C16  C17  119.15  3.000
 F5E  H19  C16  C15  119.73  3.000
 F5E  C17  C16  C15  121.12  3.000
 F5E  H20  C17  C16  119.91  3.000
 F5E  H20  C17  C12  121.07  3.000
 F5E  C16  C17  C12  119.02  3.000
 F5E  H22  C18  H21  106.96  3.000
 F5E  H22  C18  C19  109.51  3.000
 F5E  H21  C18  C19  109.29  3.000
 F5E  H22  C18  C15  110.13  3.000
 F5E  H21  C18  C15  109.64  3.000
 F5E  C19  C18  C15  111.20  3.000
 F5E  H24  C19  H23  106.06  3.000
 F5E  H24  C19  C20  109.33  3.000
 F5E  H23  C19  C20  110.02  3.000
 F5E  H24  C19  C18  108.92  3.000
 F5E  H23  C19  C18  109.25  3.000
 F5E  C20  C19  C18  113.02  3.000
 F5E  H26  C20  H25  106.27  3.000
 F5E  H26  C20  C21  109.50  3.000
 F5E  H25  C20  C21  110.21  3.000
 F5E  H26  C20  C19  109.66  3.000
 F5E  H25  C20  C19  108.66  3.000
 F5E  C21  C20  C19  112.35  3.000
 F5E  H28  C21  H27  105.95  3.000
 F5E  H28  C21  C22  109.06  3.000
 F5E  H27  C21  C22  108.68  3.000
 F5E  H28  C21  C20  109.31  3.000
 F5E  H27  C21  C20  108.78  3.000
 F5E  C22  C21  C20  114.69  3.000
 F5E  H29  C22  C27  107.85  3.000
 F5E  H29  C22  C23  107.58  3.000
 F5E  C27  C22  C23  108.74  3.000
 F5E  H29  C22  C21  108.17  3.000
 F5E  C27  C22  C21  113.04  3.000
 F5E  C23  C22  C21  111.26  3.000
 F5E  H31  C23  H30  106.82  3.000
 F5E  H31  C23  C24  109.21  3.000
 F5E  H30  C23  C24  109.27  3.000
 F5E  H31  C23  C22  109.48  3.000
 F5E  H30  C23  C22  110.27  3.000
 F5E  C24  C23  C22  111.66  3.000
 F5E  H33  C24  H32  106.43  3.000
 F5E  H33  C24  N4   108.61  3.000
 F5E  H32  C24  N4   111.32  3.000
 F5E  H33  C24  C23  109.93  3.000
 F5E  H32  C24  C23  109.09  3.000
 F5E  N4   C24  C23  111.33  3.000
 F5E  C26  N4   C25  111.33  3.000
 F5E  C26  N4   C24  111.22  3.000
 F5E  C25  N4   C24  111.37  3.000
 F5E  H37  C25  H36  107.59  3.000
 F5E  H37  C25  H35  107.59  3.000
 F5E  H36  C25  H35  107.81  3.000
 F5E  H37  C25  N4   113.26  3.000
 F5E  H36  C25  N4   110.24  3.000
 F5E  H35  C25  N4   110.16  3.000
 F5E  H39  C26  H38  106.40  3.000
 F5E  H39  C26  C27  109.71  3.000
 F5E  H38  C26  C27  109.05  3.000
 F5E  H39  C26  N4   108.59  3.000
 F5E  H38  C26  N4   111.28  3.000
 F5E  C27  C26  N4   111.67  3.000
 F5E  H41  C27  H40  106.79  3.000
 F5E  H41  C27  C26  108.64  3.000
 F5E  H40  C27  C26  109.39  3.000
 F5E  H41  C27  C22  111.11  3.000
 F5E  H40  C27  C22  109.38  3.000
 F5E  C26  C27  C22  111.42  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
 F5E  CONST_01  C9   C10  C11  C5    180.00   0.0  0
 F5E  CONST_02  C8   C10  C11  C5      0.00   0.0  0
 F5E  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 F5E  CONST_04  C10  C11  C5   C6      0.00   0.0  0
 F5E  CONST_05  C10  C8   C7   C6      0.00   0.0  0
 F5E  CONST_06  N1   C8   C7   C6    180.00   0.0  0
 F5E  CONST_07  C9   C10  C8   C7    180.00   0.0  0
 F5E  CONST_08  C11  C10  C8   C7      0.00   0.0  0
 F5E  CONST_09  N2   N1   C8   C7    180.00   0.0  0
 F5E  CONST_10  C11  C5   C6   C7      0.00   0.0  0
 F5E  CONST_11  N2   C9   C10  C8      0.00   0.0  0
 F5E  CONST_12  C9   N2   N1   C8      0.00   0.0  0
 F5E  CONST_13  N1   C8   C10  C9      0.00   0.0  0
 F5E  CONST_14  N1   N2   C9   C10     0.00   0.0  0
 F5E  CONST_15  N2   N1   C8   C10     0.00   0.0  0
 F5E  CONST_16  N2   C9   C10  C11   180.00   0.0  0
 F5E  CONST_17  N1   C8   C10  C11   180.00   0.0  0
 F5E  CONST_18  C15  C16  C17  C12     0.00   0.0  0
 F5E  CONST_19  C15  C14  C13  C12     0.00   0.0  0
 F5E  CONST_20  C16  C15  C14  C13     0.00   0.0  0
 F5E  CONST_21  C16  C17  C12  C13     0.00   0.0  0
 F5E  CONST_22  C17  C16  C15  C14     0.00   0.0  0
 F5E  CONST_23  C17  C12  C13  C14     0.00   0.0  0
 F5E  CONST_24  C10  C11  C5   C4    180.00   0.0  0
 F5E  CONST_25  C7   C6   C5   C4    180.00   0.0  0
 F5E  CONST_26  N3   C11  C5   C6    180.00   0.0  0
 F5E  CONST_27  N3   C11  C10  C8    180.00   0.0  0
 F5E  CONST_28  C28  N2   N1   C8    180.00   0.0  0
 F5E  CONST_29  N3   C11  C10  C9      0.00   0.0  0
 F5E  CONST_30  C28  N2   C9   C10   180.00   0.0  0
 F5E  CONST_31  C16  C17  C12  S     180.00   0.0  0
 F5E  CONST_32  C14  C13  C12  S     180.00   0.0  0
 F5E  CONST_33  C18  C15  C14  C13   180.00   0.0  0
 F5E  CONST_34  C18  C15  C16  C17   180.00   0.0  0
 F5E  CONST_35  H11  C7   C6   C5    180.00   0.0  0
 F5E  CONST_36  H12  C9   C10  C8    180.00   0.0  0
 F5E  CONST_37  H10  C6   C7   C8    180.00   0.0  0
 F5E  CONST_38  H19  C16  C17  C12   180.00   0.0  0
 F5E  CONST_39  H18  C14  C13  C12   180.00   0.0  0
 F5E  CONST_40  H20  C17  C12  C13   180.00   0.0  0
 F5E  CONST_41  H17  C13  C14  C15   180.00   0.0  0
 F5E  Var_01    N4   C24  C23  C22   -56.61  30.0  1
 F5E  Var_02    N4   C26  C27  C22    56.44  30.0  1
 F5E  Var_03    C26  N4   C24  C23    58.62  30.0  1
 F5E  Var_04    C27  C26  N4   C24   -58.70  30.0  1
 F5E  Var_05    C11  C5   C4   C2    100.01  30.0  2
 F5E  Var_06    C12  S    N3   C11    63.92  30.0  1
 F5E  Var_07    C17  C12  S    O1     26.63  30.0  2
 F5E  Var_08    C19  C18  C15  C14   -94.47  30.0  2
 F5E  Var_09    H14  C28  N2   C9    117.35  30.0  2
 F5E  Var_10    H35  C25  N4   C24    58.32  30.0  3
 F5E  Var_11    C5   C4   C2   C1     63.77  30.0  1
 F5E  Var_12    C20  C19  C18  C15   175.23  30.0  1
 F5E  Var_13    C22  C21  C20  C19  -178.64  30.0  3
 F5E  Var_14    C21  C20  C19  C18  -178.94  30.0  1
 F5E  Var_15    H5   C3   C2   C1     64.44  30.0  3
 F5E  Var_16    H1   C1   C2   C3     54.73  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
 F5E  chir_01  C22  C23  C27  C21  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
 F5E  plan-1  C12  0.020
 F5E  plan-1  S    0.020
 F5E  plan-1  C13  0.020
 F5E  plan-1  C14  0.020
 F5E  plan-1  C15  0.020
 F5E  plan-1  C16  0.020
 F5E  plan-1  C17  0.020
 F5E  plan-1  C18  0.020
 F5E  plan-1  H17  0.020
 F5E  plan-1  H18  0.020
 F5E  plan-1  H19  0.020
 F5E  plan-1  H20  0.020
 F5E  plan-2  C4   0.020
 F5E  plan-2  C5   0.020
 F5E  plan-2  C6   0.020
 F5E  plan-2  C7   0.020
 F5E  plan-2  C8   0.020
 F5E  plan-2  C9   0.020
 F5E  plan-2  C10  0.020
 F5E  plan-2  C11  0.020
 F5E  plan-2  N3   0.020
 F5E  plan-2  N1   0.020
 F5E  plan-2  N2   0.020
 F5E  plan-2  C28  0.020
 F5E  plan-2  H10  0.020
 F5E  plan-2  H11  0.020
 F5E  plan-2  H12  0.020
 F5E  plan-3  C11  0.020
 F5E  plan-3  S    0.020
 F5E  plan-3  N3   0.020
 F5E  plan-3  H13  0.020

