# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 07:08:53 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CCCCc2ccc(cc2)[S](=O)(=O)Nc3c(ccc4ncccc34)N5CCCC5)CC1
#
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
 F5Q  F5Q  4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide  ligand  74  36  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F5Q
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
 F5Q  C4   C  CR66  0   0.124  -2.0285  -1.1871   0.4952
 F5Q  C14  C  CR6   0   0.157   0.9395   2.2668  -0.1575
 F5Q  C5   C  CR6   0   0.064  -3.3741  -0.7602   0.3079
 F5Q  C6   C  CR6   0   0.428  -4.3501  -1.0058   1.2840
 F5Q  C11  C  CR6   0  -0.222  -1.7855   1.9463  -0.6027
 F5Q  C7   C  CH2   0  -0.282  -6.6283  -1.2980   2.1649
 F5Q  C8   C  CH2   0  -0.477  -7.9513  -1.4418   1.4272
 F5Q  C9   C  CH2   0  -0.477  -7.8533  -0.3875   0.3385
 F5Q  C10  C  CH2   0  -0.251  -6.3932  -0.4597  -0.0840
 F5Q  C12  C  CR16  0  -0.224  -0.9266   2.0772  -1.6870
 F5Q  C13  C  CR16  0  -0.292   0.4273   2.2414  -1.4546
 F5Q  N1   N  NR5   0  -0.531  -5.6885  -0.8248   1.1444
 F5Q  N2   N  NC1   0  -0.801  -3.6874  -0.0442  -0.8751
 F5Q  C3   C  CR66  0   0.148  -1.6082  -1.7334   1.7297
 F5Q  N3   N  NT    0  -0.407   9.5555  -0.8323  -0.5374
 F5Q  O2   O  OS    0  -0.649  -4.2230   2.1128   0.2771
 F5Q  S    S  S     0   1.371  -3.4948   1.6081  -0.8752
 F5Q  O1   O  OS    0  -0.662  -3.8585   2.0377  -2.2164
 F5Q  C27  C  CR16  0  -0.187  -1.0433  -1.1023  -0.5163
 F5Q  C28  C  CR16  0  -0.307   0.2341  -1.5080  -0.2543
 F5Q  C29  C  CR16  0  -0.101   0.5455  -2.0062   1.0240
 F5Q  N4   N  N     0  -0.430  -0.3401  -2.1247   1.9783
 F5Q  C2   C  CR16  0  -0.277  -2.5705  -1.8401   2.7583
 F5Q  C1   C  CR16  0  -0.383  -3.8678  -1.4992   2.5447
 F5Q  C16  C  CR16  0  -0.200  -1.3054   1.9956   0.6994
 F5Q  C15  C  CR16  0  -0.294   0.0540   2.1501   0.9108
 F5Q  C18  C  CH2   0  -0.412   3.1051   1.0081  -0.1142
 F5Q  C19  C  CH2   0  -0.426   4.6078   1.0690   0.1218
 F5Q  C20  C  CH2   0  -0.403   5.2878  -0.2705  -0.1345
 F5Q  C21  C  CH1   0  -0.234   6.7748  -0.3107   0.2063
 F5Q  C25  C  CH2   0  -0.419   7.3400  -1.7172   0.0241
 F5Q  C24  C  CH2   0  -0.275   8.8331  -1.7665   0.3039
 F5Q  C23  C  CH2   0  -0.272   9.0929   0.5250  -0.3255
 F5Q  C22  C  CH2   0  -0.427   7.6075   0.6633  -0.6244
 F5Q  H1   H  HCH2  0   0.236  -6.7054  -0.5807   2.9887
 F5Q  H2   H  HCH2  0   0.245  -6.3152  -2.2536   2.5879
 F5Q  H3   H  HCH2  0   0.237  -8.0236  -2.4371   0.9835
 F5Q  H4   H  HCH2  0   0.251  -8.8045  -1.3108   2.0917
 F5Q  H5   H  HCH2  0   0.249  -8.5277  -0.5621  -0.4990
 F5Q  H6   H  HCH2  0   0.236  -8.0753   0.6020   0.7448
 F5Q  H7   H  HCH2  0   0.224  -6.2409  -1.2164  -0.8606
 F5Q  H8   H  HCH2  0   0.241  -6.0587   0.4922  -0.4811
 F5Q  H9   H  HCR6  0   0.280  -1.3015   2.0477  -2.7015
 F5Q  H10  H  HCR6  0   0.259   1.0994   2.3465  -2.2978
 F5Q  H11  H  HNC1  0   0.417  -3.4612  -0.4695  -1.7672
 F5Q  H13  H  HCR6  0   0.252  -1.2909  -0.7345  -1.5019
 F5Q  H14  H  HCR6  0   0.263   1.0014  -1.4463  -1.0134
 F5Q  H15  H  HCR6  0   0.253   1.5586  -2.3222   1.2500
 F5Q  H16  H  HCR6  0   0.262  -2.2571  -2.2018   3.7294
 F5Q  H17  H  HCR6  0   0.285  -4.5527  -1.5915   3.3736
 F5Q  H18  H  HCR6  0   0.280  -1.9754   1.9084   1.5435
 F5Q  H19  H  HCR6  0   0.257   0.4303   2.1812   1.9259
 F5Q  H22  H  HCH2  0   0.226   2.6535   0.2786   0.5658
 F5Q  H23  H  HCH2  0   0.221   2.9055   0.6398  -1.1258
 F5Q  H24  H  HCH2  0   0.219   5.0413   1.8416  -0.5204
 F5Q  H25  H  HCH2  0   0.213   4.7994   1.3886   1.1520
 F5Q  H26  H  HCH2  0   0.214   4.7756  -1.0452   0.4476
 F5Q  H27  H  HCH2  0   0.207   5.1548  -0.5488  -1.1868
 F5Q  H28  H  HCH1  0   0.204   6.8891  -0.0350   1.2644
 F5Q  H29  H  HCH2  0   0.226   6.8261  -2.4226   0.6828
 F5Q  H30  H  HCH2  0   0.209   7.1567  -2.0511  -1.0034
 F5Q  H31  H  HCH2  0   0.228   9.2123  -2.7742   0.1129
 F5Q  H32  H  HCH2  0   0.179   9.0096  -1.5614   1.3764
 F5Q  H33  H  HCH3  0   0.187  11.3094  -0.7008   0.6766
 F5Q  H34  H  HCH3  0   0.229  11.3137  -1.9583  -0.5683
 F5Q  H35  H  HCH3  0   0.229  11.5053  -0.2674  -1.0288
 F5Q  H36  H  HCH2  0   0.179   9.2863   0.8574   0.7119
 F5Q  H37  H  HCH2  0   0.229   9.6626   1.1940  -0.9759
 F5Q  H38  H  HCH2  0   0.209   7.4329   0.4727  -1.6894
 F5Q  H39  H  HCH2  0   0.231   7.3098   1.6967  -0.4329
 F5Q  C17  C  CH2   0  -0.509   2.4184   2.3633   0.0723
 F5Q  C26  C  CH3   0  -0.516  10.9827  -0.9418  -0.3481
 F5Q  H20  H  HCH2  0   0.244   2.8564   3.0867  -0.6209
 F5Q  H21  H  HCH2  0   0.243   2.6140   2.7344   1.0814

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
 F5Q  C26  N3   single    1.444  0.020  1.444
 F5Q  C24  N3   single    1.450  0.020  1.450
 F5Q  C24  C25  single    1.520  0.020  1.520
 F5Q  C21  C25  single    1.527  0.020  1.527
 F5Q  C21  C22  single    1.527  0.020  1.527
 F5Q  C21  C20  single    1.526  0.020  1.526
 F5Q  N3   C23  single    1.450  0.020  1.450
 F5Q  C23  C22  single    1.522  0.020  1.522
 F5Q  C20  C19  single    1.524  0.020  1.524
 F5Q  C18  C17  single    1.531  0.020  1.531
 F5Q  C18  C19  single    1.522  0.020  1.522
 F5Q  C17  C14  single    1.500  0.020  1.500
 F5Q  C14  C15  aromatic  1.392  0.020  1.392
 F5Q  C14  C13  aromatic  1.395  0.020  1.395
 F5Q  C15  C16  aromatic  1.384  0.020  1.384
 F5Q  C13  C12  aromatic  1.383  0.020  1.383
 F5Q  C16  C11  aromatic  1.389  0.020  1.389
 F5Q  C12  C11  aromatic  1.390  0.020  1.390
 F5Q  C11  S    single    1.764  0.020  1.764
 F5Q  O1   S    double    1.454  0.020  1.454
 F5Q  S    O2   double    1.454  0.020  1.454
 F5Q  S    N2   single    1.664  0.020  1.664
 F5Q  N2   C5   single    1.418  0.020  1.418
 F5Q  C27  C28  aromatic  1.366  0.020  1.366
 F5Q  C27  C4   aromatic  1.415  0.020  1.415
 F5Q  C28  C29  aromatic  1.407  0.020  1.407
 F5Q  C5   C4   aromatic  1.424  0.020  1.424
 F5Q  C5   C6   aromatic  1.402  0.020  1.402
 F5Q  C4   C3   aromatic  1.414  0.020  1.414
 F5Q  C7   N1   single    1.466  0.020  1.466
 F5Q  C7   C8   single    1.522  0.020  1.522
 F5Q  C29  N4   aromatic  1.307  0.020  1.307
 F5Q  N1   C6   single    1.358  0.020  1.358
 F5Q  N1   C10  single    1.463  0.020  1.463
 F5Q  C6   C1   aromatic  1.437  0.020  1.437
 F5Q  C3   N4   aromatic  1.350  0.020  1.350
 F5Q  C3   C2   aromatic  1.413  0.020  1.413
 F5Q  C8   C9   single    1.519  0.020  1.519
 F5Q  C9   C10  single    1.522  0.020  1.522
 F5Q  C1   C2   aromatic  1.358  0.020  1.358
 F5Q  C7   H1   single    0.970  0.020  1.090
 F5Q  C7   H2   single    0.970  0.020  1.090
 F5Q  C8   H3   single    0.970  0.020  1.090
 F5Q  C8   H4   single    0.970  0.020  1.090
 F5Q  C9   H5   single    0.970  0.020  1.090
 F5Q  C9   H6   single    0.970  0.020  1.090
 F5Q  C10  H7   single    0.970  0.020  1.090
 F5Q  C10  H8   single    0.970  0.020  1.090
 F5Q  C12  H9   single    0.930  0.020  1.080
 F5Q  C13  H10  single    0.930  0.020  1.080
 F5Q  N2   H11  single    0.890  0.020  1.040
 F5Q  C27  H13  single    0.930  0.020  1.080
 F5Q  C28  H14  single    0.930  0.020  1.080
 F5Q  C29  H15  single    0.930  0.020  1.080
 F5Q  C2   H16  single    0.930  0.020  1.080
 F5Q  C1   H17  single    0.930  0.020  1.080
 F5Q  C16  H18  single    0.930  0.020  1.080
 F5Q  C15  H19  single    0.930  0.020  1.080
 F5Q  C17  H20  single    0.970  0.020  1.090
 F5Q  C17  H21  single    0.970  0.020  1.090
 F5Q  C18  H22  single    0.970  0.020  1.090
 F5Q  C18  H23  single    0.970  0.020  1.090
 F5Q  C19  H24  single    0.970  0.020  1.090
 F5Q  C19  H25  single    0.970  0.020  1.090
 F5Q  C20  H26  single    0.970  0.020  1.090
 F5Q  C20  H27  single    0.970  0.020  1.090
 F5Q  C21  H28  single    0.970  0.020  1.090
 F5Q  C25  H29  single    0.970  0.020  1.090
 F5Q  C25  H30  single    0.970  0.020  1.090
 F5Q  C24  H31  single    0.970  0.020  1.090
 F5Q  C24  H32  single    0.970  0.020  1.090
 F5Q  C26  H33  single    0.970  0.020  1.090
 F5Q  C26  H34  single    0.970  0.020  1.090
 F5Q  C26  H35  single    0.970  0.020  1.090
 F5Q  C23  H36  single    0.970  0.020  1.090
 F5Q  C23  H37  single    0.970  0.020  1.090
 F5Q  C22  H38  single    0.970  0.020  1.090
 F5Q  C22  H39  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
 F5Q  C27  C4   C3   116.14  3.000
 F5Q  C3   C4   C5   120.77  3.000
 F5Q  C27  C4   C5   123.10  3.000
 F5Q  C17  C14  C15  120.99  3.000
 F5Q  C15  C14  C13  118.58  3.000
 F5Q  C17  C14  C13  120.38  3.000
 F5Q  N2   C5   C6   121.03  3.000
 F5Q  C6   C5   C4   120.91  3.000
 F5Q  N2   C5   C4   118.03  3.000
 F5Q  C1   C6   N1   117.82  3.000
 F5Q  C1   C6   C5   115.93  3.000
 F5Q  N1   C6   C5   126.25  3.000
 F5Q  C16  C11  S    119.13  3.000
 F5Q  S    C11  C12  119.77  3.000
 F5Q  C16  C11  C12  120.98  3.000
 F5Q  H2   C7   H1   107.60  3.000
 F5Q  H2   C7   N1   111.63  3.000
 F5Q  H1   C7   N1   110.94  3.000
 F5Q  H2   C7   C8   110.79  3.000
 F5Q  H1   C7   C8   111.43  3.000
 F5Q  N1   C7   C8   104.51  3.000
 F5Q  H4   C8   H3   107.79  3.000
 F5Q  H4   C8   C9   113.86  3.000
 F5Q  H3   C8   C9   110.23  3.000
 F5Q  H4   C8   C7   111.96  3.000
 F5Q  H3   C8   C7   109.91  3.000
 F5Q  C9   C8   C7   103.05  3.000
 F5Q  H6   C9   H5   107.77  3.000
 F5Q  H6   C9   C10  109.95  3.000
 F5Q  H5   C9   C10  111.90  3.000
 F5Q  H6   C9   C8   110.43  3.000
 F5Q  H5   C9   C8   113.57  3.000
 F5Q  C10  C9   C8   103.18  3.000
 F5Q  H8   C10  H7   107.70  3.000
 F5Q  H8   C10  N1   112.22  3.000
 F5Q  H7   C10  N1   110.87  3.000
 F5Q  H8   C10  C9   110.86  3.000
 F5Q  H7   C10  C9   111.29  3.000
 F5Q  N1   C10  C9   103.94  3.000
 F5Q  H9   C12  C13  119.99  3.000
 F5Q  H9   C12  C11  121.00  3.000
 F5Q  C13  C12  C11  119.01  3.000
 F5Q  H10  C13  C12  119.20  3.000
 F5Q  H10  C13  C14  119.61  3.000
 F5Q  C12  C13  C14  121.18  3.000
 F5Q  C10  N1   C7   110.88  3.000
 F5Q  C10  N1   C6   126.48  3.000
 F5Q  C7   N1   C6   121.16  3.000
 F5Q  H11  N2   S    113.00  3.000
 F5Q  H11  N2   C5   118.23  3.000
 F5Q  S    N2   C5   118.43  3.000
 F5Q  C2   C3   N4   118.94  3.000
 F5Q  C2   C3   C4   117.54  3.000
 F5Q  N4   C3   C4   123.50  3.000
 F5Q  C23  N3   C26  111.55  3.000
 F5Q  C23  N3   C24  111.06  3.000
 F5Q  C26  N3   C24  111.57  3.000
 F5Q  O1   S    O2   120.21  3.000
 F5Q  O2   S    N2   106.67  3.000
 F5Q  O1   S    N2   105.34  3.000
 F5Q  N2   S    C11  107.61  3.000
 F5Q  O2   S    C11  107.24  3.000
 F5Q  O1   S    C11  109.16  3.000
 F5Q  H13  C27  C28  119.36  3.000
 F5Q  H13  C27  C4   120.86  3.000
 F5Q  C28  C27  C4   119.77  3.000
 F5Q  H14  C28  C29  120.08  3.000
 F5Q  H14  C28  C27  120.81  3.000
 F5Q  C29  C28  C27  119.11  3.000
 F5Q  H15  C29  N4   117.01  3.000
 F5Q  H15  C29  C28  119.93  3.000
 F5Q  N4   C29  C28  123.06  3.000
 F5Q  C29  N4   C3   118.40  3.000
 F5Q  H16  C2   C1   120.09  3.000
 F5Q  H16  C2   C3   118.76  3.000
 F5Q  C1   C2   C3   121.15  3.000
 F5Q  H17  C1   C2   117.65  3.000
 F5Q  H17  C1   C6   119.34  3.000
 F5Q  C2   C1   C6   123.00  3.000
 F5Q  H18  C16  C15  119.89  3.000
 F5Q  H18  C16  C11  120.99  3.000
 F5Q  C15  C16  C11  119.12  3.000
 F5Q  H19  C15  C16  119.17  3.000
 F5Q  H19  C15  C14  119.72  3.000
 F5Q  C16  C15  C14  121.11  3.000
 F5Q  H23  C18  H22  105.93  3.000
 F5Q  H23  C18  C19  109.67  3.000
 F5Q  H22  C18  C19  109.73  3.000
 F5Q  H23  C18  C17  109.18  3.000
 F5Q  H22  C18  C17  109.22  3.000
 F5Q  C19  C18  C17  112.86  3.000
 F5Q  H25  C19  H24  106.06  3.000
 F5Q  H25  C19  C20  109.66  3.000
 F5Q  H24  C19  C20  110.18  3.000
 F5Q  H25  C19  C18  109.28  3.000
 F5Q  H24  C19  C18  109.17  3.000
 F5Q  C20  C19  C18  112.29  3.000
 F5Q  H27  C20  H26  105.87  3.000
 F5Q  H27  C20  C21  109.02  3.000
 F5Q  H26  C20  C21  108.55  3.000
 F5Q  H27  C20  C19  109.29  3.000
 F5Q  H26  C20  C19  108.87  3.000
 F5Q  C21  C20  C19  114.86  3.000
 F5Q  H28  C21  C22  107.87  3.000
 F5Q  H28  C21  C25  107.90  3.000
 F5Q  C22  C21  C25  108.71  3.000
 F5Q  H28  C21  C20  108.04  3.000
 F5Q  C22  C21  C20  113.14  3.000
 F5Q  C25  C21  C20  111.00  3.000
 F5Q  H30  C25  H29  106.84  3.000
 F5Q  H30  C25  C24  109.09  3.000
 F5Q  H29  C25  C24  109.26  3.000
 F5Q  H30  C25  C21  109.31  3.000
 F5Q  H29  C25  C21  110.39  3.000
 F5Q  C24  C25  C21  111.82  3.000
 F5Q  H32  C24  H31  106.55  3.000
 F5Q  H32  C24  C25  109.23  3.000
 F5Q  H31  C24  C25  109.78  3.000
 F5Q  H32  C24  N3   111.32  3.000
 F5Q  H31  C24  N3   108.63  3.000
 F5Q  C25  C24  N3   111.21  3.000
 F5Q  H37  C23  H36  106.42  3.000
 F5Q  H37  C23  C22  109.65  3.000
 F5Q  H36  C23  C22  109.12  3.000
 F5Q  H37  C23  N3   108.65  3.000
 F5Q  H36  C23  N3   111.26  3.000
 F5Q  C22  C23  N3   111.59  3.000
 F5Q  H39  C22  H38  106.95  3.000
 F5Q  H39  C22  C23  108.52  3.000
 F5Q  H38  C22  C23  109.30  3.000
 F5Q  H39  C22  C21  111.06  3.000
 F5Q  H38  C22  C21  109.32  3.000
 F5Q  C23  C22  C21  111.56  3.000
 F5Q  H21  C17  H20  106.80  3.000
 F5Q  H21  C17  C18  109.44  3.000
 F5Q  H20  C17  C18  109.20  3.000
 F5Q  H21  C17  C14  109.87  3.000
 F5Q  H20  C17  C14  109.90  3.000
 F5Q  C18  C17  C14  111.52  3.000
 F5Q  H35  C26  H34  107.72  3.000
 F5Q  H35  C26  H33  107.62  3.000
 F5Q  H34  C26  H33  107.54  3.000
 F5Q  H35  C26  N3   110.16  3.000
 F5Q  H34  C26  N3   110.12  3.000
 F5Q  H33  C26  N3   113.47  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
 F5Q  CONST_01  C29  C28  C27  C4      0.00   0.0  0
 F5Q  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 F5Q  CONST_03  C29  N4   C3   C4      0.00   0.0  0
 F5Q  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 F5Q  CONST_05  C11  C16  C15  C14     0.00   0.0  0
 F5Q  CONST_06  C11  C12  C13  C14     0.00   0.0  0
 F5Q  CONST_07  C28  C27  C4   C5    180.00   0.0  0
 F5Q  CONST_08  N4   C3   C4   C5    180.00   0.0  0
 F5Q  CONST_09  C2   C3   C4   C5      0.00   0.0  0
 F5Q  CONST_10  C2   C1   C6   C5      0.00   0.0  0
 F5Q  CONST_11  C27  C4   C5   C6    180.00   0.0  0
 F5Q  CONST_12  C3   C4   C5   C6      0.00   0.0  0
 F5Q  CONST_13  C3   C2   C1   C6      0.00   0.0  0
 F5Q  CONST_14  C15  C14  C13  C12     0.00   0.0  0
 F5Q  CONST_15  C15  C16  C11  C12     0.00   0.0  0
 F5Q  CONST_16  C16  C15  C14  C13     0.00   0.0  0
 F5Q  CONST_17  C16  C11  C12  C13     0.00   0.0  0
 F5Q  CONST_18  C28  C27  C4   C3      0.00   0.0  0
 F5Q  CONST_19  C28  C29  N4   C3      0.00   0.0  0
 F5Q  CONST_20  N4   C29  C28  C27     0.00   0.0  0
 F5Q  CONST_21  N4   C3   C4   C27     0.00   0.0  0
 F5Q  CONST_22  C2   C3   C4   C27   180.00   0.0  0
 F5Q  CONST_23  C2   C3   N4   C29   180.00   0.0  0
 F5Q  CONST_24  C1   C2   C3   N4    180.00   0.0  0
 F5Q  CONST_25  N1   C6   C5   C4    180.00   0.0  0
 F5Q  CONST_26  C2   C1   C6   N1    180.00   0.0  0
 F5Q  CONST_27  C17  C14  C13  C12   180.00   0.0  0
 F5Q  CONST_28  S    C11  C12  C13   180.00   0.0  0
 F5Q  CONST_29  N2   C5   C6   N1      0.00   0.0  0
 F5Q  CONST_30  C27  C4   C5   N2      0.00   0.0  0
 F5Q  CONST_31  C3   C4   C5   N2    180.00   0.0  0
 F5Q  CONST_32  C1   C6   C5   N2    180.00   0.0  0
 F5Q  CONST_33  C15  C16  C11  S     180.00   0.0  0
 F5Q  CONST_34  C17  C14  C15  C16   180.00   0.0  0
 F5Q  CONST_35  H14  C28  C27  C4    180.00   0.0  0
 F5Q  CONST_36  H16  C2   C3   C4    180.00   0.0  0
 F5Q  CONST_37  H18  C16  C15  C14   180.00   0.0  0
 F5Q  CONST_38  H9   C12  C13  C14   180.00   0.0  0
 F5Q  CONST_39  H13  C27  C4   C5      0.00   0.0  0
 F5Q  CONST_40  H17  C1   C6   C5    180.00   0.0  0
 F5Q  CONST_41  H19  C15  C16  C11   180.00   0.0  0
 F5Q  CONST_42  H10  C13  C12  C11   180.00   0.0  0
 F5Q  CONST_43  H15  C29  N4   C3    180.00   0.0  0
 F5Q  Var_01    C7   N1   C6   C5    171.01  30.0  2
 F5Q  Var_02    C8   C7   N1   C6   -157.38  30.0  1
 F5Q  Var_03    C9   C10  N1   C6   -179.66  30.0  1
 F5Q  Var_04    C10  C9   C8   C7     38.07  30.0  1
 F5Q  Var_05    N1   C10  C9   C8    -32.24  30.0  1
 F5Q  Var_06    N1   C7   C8   C9    -29.46  30.0  1
 F5Q  Var_07    C21  C25  C24  N3    -56.77  30.0  1
 F5Q  Var_08    C21  C22  C23  N3     56.37  30.0  1
 F5Q  Var_09    C23  N3   C24  C25    59.08  30.0  1
 F5Q  Var_10    C22  C23  N3   C24   -59.06  30.0  1
 F5Q  Var_11    C11  S    N2   C5     62.24  30.0  1
 F5Q  Var_12    O1   S    C11  C12   -22.80  30.0  2
 F5Q  Var_13    C18  C17  C14  C13   -79.22  30.0  2
 F5Q  Var_14    H33  C26  N3   C24   -62.25  30.0  3
 F5Q  Var_15    C19  C18  C17  C14  -179.59  30.0  1
 F5Q  Var_16    C21  C20  C19  C18  -174.69  30.0  1
 F5Q  Var_17    C20  C19  C18  C17  -177.16  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
 F5Q  chir_01  C21  C25  C22  C20  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
 F5Q  plan-1  C14  0.020
 F5Q  plan-1  C11  0.020
 F5Q  plan-1  C12  0.020
 F5Q  plan-1  C13  0.020
 F5Q  plan-1  S    0.020
 F5Q  plan-1  C16  0.020
 F5Q  plan-1  C15  0.020
 F5Q  plan-1  H9   0.020
 F5Q  plan-1  H10  0.020
 F5Q  plan-1  H18  0.020
 F5Q  plan-1  H19  0.020
 F5Q  plan-1  C17  0.020
 F5Q  plan-2  C5   0.020
 F5Q  plan-2  N2   0.020
 F5Q  plan-2  S    0.020
 F5Q  plan-2  H11  0.020
 F5Q  plan-3  C4   0.020
 F5Q  plan-3  C5   0.020
 F5Q  plan-3  C6   0.020
 F5Q  plan-3  N1   0.020
 F5Q  plan-3  N2   0.020
 F5Q  plan-3  C3   0.020
 F5Q  plan-3  C27  0.020
 F5Q  plan-3  C28  0.020
 F5Q  plan-3  C29  0.020
 F5Q  plan-3  N4   0.020
 F5Q  plan-3  C2   0.020
 F5Q  plan-3  C1   0.020
 F5Q  plan-3  H13  0.020
 F5Q  plan-3  H14  0.020
 F5Q  plan-3  H15  0.020
 F5Q  plan-3  H16  0.020
 F5Q  plan-3  H17  0.020

