# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 03:46:17 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Cc1ccc2ncccc2c1N[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
 F5Z  F5Z  4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide  ligand  74  35  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_F5Z
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
 F5Z  CAS  C  CH2   0  -0.429   -7.3554  -0.5573  -0.4413
 F5Z  CAU  C  CH2   0  -0.271   -8.8221  -0.2680  -0.1592
 F5Z  NBH  N  NT    0  -0.407   -9.1785   1.0903  -0.5220
 F5Z  CAC  C  CH3   0  -0.516  -10.5886   1.3324  -0.3265
 F5Z  CAV  C  CH2   0  -0.276   -8.3708   2.0546   0.2004
 F5Z  CAT  C  CH2   0  -0.419   -6.8895   1.8509  -0.0749
 F5Z  CBG  C  CH1   0  -0.234   -6.4426   0.4345   0.2752
 F5Z  CAR  C  CH2   0  -0.402   -4.9650   0.2269  -0.0485
 F5Z  CAP  C  CH2   0  -0.425   -4.3984  -1.1129   0.4066
 F5Z  CAO  C  CH2   0  -0.411   -2.8952  -1.2108   0.1863
 F5Z  CAQ  C  CH2   0  -0.509   -2.3130  -2.5489   0.6509
 F5Z  CAZ  C  CR6   0   0.153   -0.8216  -2.5766   0.4960
 F5Z  CAI  C  CR16  0  -0.299   -0.2247  -3.0725  -0.6617
 F5Z  CAK  C  CR16  0  -0.226    1.1480  -3.0200  -0.8381
 F5Z  CAH  C  CR16  0  -0.284   -0.0044  -2.0463   1.4923
 F5Z  CAJ  C  CR16  0  -0.207    1.3690  -1.9868   1.3370
 F5Z  CBB  C  CR6   0  -0.229    1.9359  -2.4657   0.1624
 F5Z  SBI  S  S     0   1.365    3.6661  -2.2476  -0.1058
 F5Z  OAD  O  OS    0  -0.642    4.3070  -2.1960   1.1956
 F5Z  OAE  O  OS    0  -0.654    4.1114  -3.1964  -1.1116
 F5Z  NAY  N  NC1   0  -0.830    3.8589  -0.7495  -0.8016
 F5Z  CBC  C  CR6   0   0.152    3.5520   0.4224  -0.0615
 F5Z  CBE  C  CR66  0   0.121    2.2423   0.9806  -0.1398
 F5Z  CAM  C  CR16  0  -0.172    1.2203   0.4706  -0.9699
 F5Z  CAF  C  CR16  0  -0.314   -0.0103   1.0619  -0.9647
 F5Z  CAG  C  CR16  0  -0.084   -0.2279   2.1711  -0.1257
 F5Z  NAX  N  N     0  -0.431    0.6955   2.6876   0.6400
 F5Z  CBD  C  CR66  0   0.164    1.9233   2.1185   0.6414
 F5Z  CAN  C  CR16  0  -0.275    2.9244   2.6837   1.4619
 F5Z  CAL  C  CR16  0  -0.321    4.1779   2.1486   1.4812
 F5Z  CBA  C  CR6   0   0.133    4.5273   1.0115   0.7117
 F5Z  CAW  C  CH2   0  -0.476    5.9607   0.5699   0.7389
 F5Z  CBF  C  CH1   0  -0.237    6.8721   1.5051  -0.0723
 F5Z  CAB  C  CH3   0  -0.654    8.3310   1.1220   0.1505
 F5Z  CAA  C  CH3   0  -0.646    6.5260   1.4800  -1.5567
 F5Z  H1   H  HCH2  0   0.232   -7.1355  -1.5833  -0.1376
 F5Z  H2   H  HCH2  0   0.209   -7.1753  -0.4998  -1.5208
 F5Z  H3   H  HCH2  0   0.229   -9.4504  -0.9569  -0.7299
 F5Z  H4   H  HCH2  0   0.178   -9.0315  -0.4644   0.9089
 F5Z  H6   H  HCH3  0   0.186  -10.9098   1.2155   0.7215
 F5Z  H7   H  HCH3  0   0.229  -10.8421   2.3470  -0.6379
 F5Z  H8   H  HCH3  0   0.229  -11.1773   0.6410  -0.9319
 F5Z  H9   H  HCH2  0   0.229   -8.6724   3.0599  -0.1059
 F5Z  H10  H  HCH2  0   0.178   -8.5489   1.9912   1.2904
 F5Z  H11  H  HCH2  0   0.209   -6.6887   2.0442  -1.1343
 F5Z  H12  H  HCH2  0   0.226   -6.3141   2.5840   0.4968
 F5Z  H13  H  HCH1  0   0.204   -6.5760   0.2982   1.3580
 F5Z  H14  H  HCH2  0   0.207   -4.8144   0.3414  -1.1286
 F5Z  H15  H  HCH2  0   0.213   -4.3892   1.0311   0.4238
 F5Z  H16  H  HCH2  0   0.212   -4.6171  -1.2573   1.4705
 F5Z  H17  H  HCH2  0   0.220   -4.8944  -1.9335  -0.1205
 F5Z  H18  H  HCH2  0   0.223   -2.6656  -1.0679  -0.8748
 F5Z  H19  H  HCH2  0   0.224   -2.3924  -0.3952   0.7163
 F5Z  H20  H  HCH2  0   0.244   -2.5764  -2.7121   1.6994
 F5Z  H21  H  HCH2  0   0.245   -2.7675  -3.3619   0.0795
 F5Z  H22  H  HCR6  0   0.261   -0.8390  -3.5070  -1.4408
 F5Z  H23  H  HCR6  0   0.284    1.5891  -3.4011  -1.7494
 F5Z  H24  H  HCR6  0   0.260   -0.4485  -1.6663   2.4039
 F5Z  H25  H  HCR6  0   0.283    1.9809  -1.5627   2.1213
 F5Z  H26  H  HNC1  0   0.418    3.6430  -0.7439  -1.7924
 F5Z  H27  H  HCR6  0   0.257    1.3964  -0.3797  -1.6135
 F5Z  H28  H  HCR6  0   0.269   -0.8106   0.6887  -1.5879
 F5Z  H29  H  HCR6  0   0.263   -1.2045   2.6437  -0.1024
 F5Z  H30  H  HCR6  0   0.263    2.6764   3.5485   2.0636
 F5Z  H31  H  HCR6  0   0.260    4.9393   2.6014   2.1048
 F5Z  H32  H  HCH2  0   0.244    6.3012   0.5605   1.7783
 F5Z  H33  H  HCH2  0   0.240    6.0728  -0.4458   0.3647
 F5Z  H34  H  HCH1  0   0.223    6.7306   2.5278   0.2962
 F5Z  H35  H  HCH3  0   0.216    8.5222   0.1029  -0.1933
 F5Z  H36  H  HCH3  0   0.228    9.0022   1.7866  -0.3957
 F5Z  H37  H  HCH3  0   0.226    8.6010   1.1723   1.2070
 F5Z  H38  H  HCH3  0   0.227    5.4913   1.7713  -1.7418
 F5Z  H39  H  HCH3  0   0.228    7.1640   2.1672  -2.1146
 F5Z  H40  H  HCH3  0   0.214    6.6703   0.4799  -1.9718

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
 F5Z  CAC  NBH  single    1.444  0.020  1.444
 F5Z  CAV  NBH  single    1.451  0.020  1.451
 F5Z  CAV  CAT  single    1.520  0.020  1.520
 F5Z  NBH  CAU  single    1.450  0.020  1.450
 F5Z  CAU  CAS  single    1.521  0.020  1.521
 F5Z  CBG  CAT  single    1.526  0.020  1.526
 F5Z  CBG  CAS  single    1.527  0.020  1.527
 F5Z  CBG  CAR  single    1.527  0.020  1.527
 F5Z  CAP  CAO  single    1.522  0.020  1.522
 F5Z  CAP  CAR  single    1.524  0.020  1.524
 F5Z  CAO  CAQ  single    1.531  0.020  1.531
 F5Z  CAQ  CAZ  single    1.500  0.020  1.500
 F5Z  CAZ  CAH  aromatic  1.393  0.020  1.393
 F5Z  CAZ  CAI  aromatic  1.394  0.020  1.394
 F5Z  CAH  CAJ  aromatic  1.383  0.020  1.383
 F5Z  CAI  CAK  aromatic  1.385  0.020  1.385
 F5Z  CAJ  CBB  aromatic  1.389  0.020  1.389
 F5Z  CAK  CBB  aromatic  1.389  0.020  1.389
 F5Z  CBB  SBI  single    1.764  0.020  1.764
 F5Z  OAD  SBI  double    1.452  0.020  1.452
 F5Z  SBI  OAE  double    1.453  0.020  1.453
 F5Z  SBI  NAY  single    1.663  0.020  1.663
 F5Z  NAY  CBC  single    1.420  0.020  1.420
 F5Z  CAM  CAF  aromatic  1.365  0.020  1.365
 F5Z  CAM  CBE  aromatic  1.412  0.020  1.412
 F5Z  CAF  CAG  aromatic  1.408  0.020  1.408
 F5Z  CBC  CBE  aromatic  1.426  0.020  1.426
 F5Z  CBC  CBA  aromatic  1.377  0.020  1.377
 F5Z  CBE  CBD  aromatic  1.417  0.020  1.417
 F5Z  CAW  CBA  single    1.500  0.020  1.500
 F5Z  CAW  CBF  single    1.537  0.020  1.537
 F5Z  CBA  CAL  aromatic  1.417  0.020  1.417
 F5Z  CAG  NAX  aromatic  1.306  0.020  1.306
 F5Z  CBD  NAX  aromatic  1.353  0.020  1.353
 F5Z  CBD  CAN  aromatic  1.412  0.020  1.412
 F5Z  CAL  CAN  aromatic  1.363  0.020  1.363
 F5Z  CAA  CBF  single    1.524  0.020  1.524
 F5Z  CBF  CAB  single    1.525  0.020  1.525
 F5Z  CAS  H1   single    0.970  0.020  1.090
 F5Z  CAS  H2   single    0.970  0.020  1.090
 F5Z  CAU  H3   single    0.970  0.020  1.090
 F5Z  CAU  H4   single    0.970  0.020  1.090
 F5Z  CAC  H6   single    0.970  0.020  1.090
 F5Z  CAC  H7   single    0.970  0.020  1.090
 F5Z  CAC  H8   single    0.970  0.020  1.090
 F5Z  CAV  H9   single    0.970  0.020  1.090
 F5Z  CAV  H10  single    0.970  0.020  1.090
 F5Z  CAT  H11  single    0.970  0.020  1.090
 F5Z  CAT  H12  single    0.970  0.020  1.090
 F5Z  CBG  H13  single    0.970  0.020  1.090
 F5Z  CAR  H14  single    0.970  0.020  1.090
 F5Z  CAR  H15  single    0.970  0.020  1.090
 F5Z  CAP  H16  single    0.970  0.020  1.090
 F5Z  CAP  H17  single    0.970  0.020  1.090
 F5Z  CAO  H18  single    0.970  0.020  1.090
 F5Z  CAO  H19  single    0.970  0.020  1.090
 F5Z  CAQ  H20  single    0.970  0.020  1.090
 F5Z  CAQ  H21  single    0.970  0.020  1.090
 F5Z  CAI  H22  single    0.930  0.020  1.080
 F5Z  CAK  H23  single    0.930  0.020  1.080
 F5Z  CAH  H24  single    0.930  0.020  1.080
 F5Z  CAJ  H25  single    0.930  0.020  1.080
 F5Z  NAY  H26  single    0.890  0.020  1.040
 F5Z  CAM  H27  single    0.930  0.020  1.080
 F5Z  CAF  H28  single    0.930  0.020  1.080
 F5Z  CAG  H29  single    0.930  0.020  1.080
 F5Z  CAN  H30  single    0.930  0.020  1.080
 F5Z  CAL  H31  single    0.930  0.020  1.080
 F5Z  CAW  H32  single    0.970  0.020  1.090
 F5Z  CAW  H33  single    0.970  0.020  1.090
 F5Z  CBF  H34  single    0.970  0.020  1.090
 F5Z  CAB  H35  single    0.970  0.020  1.090
 F5Z  CAB  H36  single    0.970  0.020  1.090
 F5Z  CAB  H37  single    0.970  0.020  1.090
 F5Z  CAA  H38  single    0.970  0.020  1.090
 F5Z  CAA  H39  single    0.970  0.020  1.090
 F5Z  CAA  H40  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
 F5Z  H2   CAS  H1   106.86  3.000
 F5Z  H2   CAS  CBG  109.27  3.000
 F5Z  H1   CAS  CBG  111.06  3.000
 F5Z  H2   CAS  CAU  109.34  3.000
 F5Z  H1   CAS  CAU  108.73  3.000
 F5Z  CBG  CAS  CAU  111.47  3.000
 F5Z  H4   CAU  H3   106.47  3.000
 F5Z  H4   CAU  NBH  111.17  3.000
 F5Z  H3   CAU  NBH  108.57  3.000
 F5Z  H4   CAU  CAS  109.14  3.000
 F5Z  H3   CAU  CAS  109.73  3.000
 F5Z  NBH  CAU  CAS  111.63  3.000
 F5Z  CAV  NBH  CAC  111.40  3.000
 F5Z  CAV  NBH  CAU  111.18  3.000
 F5Z  CAC  NBH  CAU  111.29  3.000
 F5Z  H8   CAC  H7   107.79  3.000
 F5Z  H8   CAC  H6   107.64  3.000
 F5Z  H7   CAC  H6   107.59  3.000
 F5Z  H8   CAC  NBH  110.21  3.000
 F5Z  H7   CAC  NBH  110.13  3.000
 F5Z  H6   CAC  NBH  113.29  3.000
 F5Z  H10  CAV  H9   106.52  3.000
 F5Z  H10  CAV  CAT  109.12  3.000
 F5Z  H9   CAV  CAT  109.95  3.000
 F5Z  H10  CAV  NBH  111.28  3.000
 F5Z  H9   CAV  NBH  108.55  3.000
 F5Z  CAT  CAV  NBH  111.30  3.000
 F5Z  H12  CAT  H11  106.91  3.000
 F5Z  H12  CAT  CBG  110.38  3.000
 F5Z  H11  CAT  CBG  109.39  3.000
 F5Z  H12  CAT  CAV  109.16  3.000
 F5Z  H11  CAT  CAV  109.27  3.000
 F5Z  CBG  CAT  CAV  111.60  3.000
 F5Z  H13  CBG  CAR  108.02  3.000
 F5Z  H13  CBG  CAT  107.79  3.000
 F5Z  CAR  CBG  CAT  111.16  3.000
 F5Z  H13  CBG  CAS  108.01  3.000
 F5Z  CAR  CBG  CAS  113.01  3.000
 F5Z  CAT  CBG  CAS  108.68  3.000
 F5Z  H15  CAR  H14  106.00  3.000
 F5Z  H15  CAR  CAP  108.73  3.000
 F5Z  H14  CAR  CAP  109.56  3.000
 F5Z  H15  CAR  CBG  108.50  3.000
 F5Z  H14  CAR  CBG  109.12  3.000
 F5Z  CAP  CAR  CBG  114.58  3.000
 F5Z  H17  CAP  H16  106.17  3.000
 F5Z  H17  CAP  CAO  109.25  3.000
 F5Z  H16  CAP  CAO  109.22  3.000
 F5Z  H17  CAP  CAR  110.29  3.000
 F5Z  H16  CAP  CAR  109.36  3.000
 F5Z  CAO  CAP  CAR  112.36  3.000
 F5Z  H19  CAO  H18  105.99  3.000
 F5Z  H19  CAO  CAQ  109.24  3.000
 F5Z  H18  CAO  CAQ  109.17  3.000
 F5Z  H19  CAO  CAP  109.59  3.000
 F5Z  H18  CAO  CAP  109.81  3.000
 F5Z  CAQ  CAO  CAP  112.81  3.000
 F5Z  H21  CAQ  H20  106.87  3.000
 F5Z  H21  CAQ  CAZ  110.23  3.000
 F5Z  H20  CAQ  CAZ  109.62  3.000
 F5Z  H21  CAQ  CAO  109.47  3.000
 F5Z  H20  CAQ  CAO  109.26  3.000
 F5Z  CAZ  CAQ  CAO  111.28  3.000
 F5Z  CAH  CAZ  CAI  118.56  3.000
 F5Z  CAI  CAZ  CAQ  121.22  3.000
 F5Z  CAH  CAZ  CAQ  120.16  3.000
 F5Z  H22  CAI  CAK  119.06  3.000
 F5Z  H22  CAI  CAZ  119.82  3.000
 F5Z  CAK  CAI  CAZ  121.11  3.000
 F5Z  H23  CAK  CBB  121.08  3.000
 F5Z  H23  CAK  CAI  119.87  3.000
 F5Z  CBB  CAK  CAI  119.06  3.000
 F5Z  H24  CAH  CAJ  119.12  3.000
 F5Z  H24  CAH  CAZ  119.66  3.000
 F5Z  CAJ  CAH  CAZ  121.22  3.000
 F5Z  H25  CAJ  CBB  121.16  3.000
 F5Z  H25  CAJ  CAH  119.81  3.000
 F5Z  CBB  CAJ  CAH  119.02  3.000
 F5Z  SBI  CBB  CAJ  119.08  3.000
 F5Z  SBI  CBB  CAK  119.74  3.000
 F5Z  CAJ  CBB  CAK  121.00  3.000
 F5Z  NAY  SBI  OAE  105.26  3.000
 F5Z  NAY  SBI  OAD  106.97  3.000
 F5Z  OAE  SBI  OAD  120.57  3.000
 F5Z  NAY  SBI  CBB  106.78  3.000
 F5Z  OAE  SBI  CBB  108.97  3.000
 F5Z  OAD  SBI  CBB  107.52  3.000
 F5Z  H26  NAY  CBC  117.31  3.000
 F5Z  H26  NAY  SBI  112.90  3.000
 F5Z  CBC  NAY  SBI  120.03  3.000
 F5Z  CBA  CBC  CBE  120.92  3.000
 F5Z  CBA  CBC  NAY  119.53  3.000
 F5Z  CBE  CBC  NAY  119.55  3.000
 F5Z  CBD  CBE  CAM  116.83  3.000
 F5Z  CBD  CBE  CBC  119.41  3.000
 F5Z  CAM  CBE  CBC  123.76  3.000
 F5Z  H27  CAM  CAF  119.32  3.000
 F5Z  H27  CAM  CBE  121.09  3.000
 F5Z  CAF  CAM  CBE  119.59  3.000
 F5Z  H28  CAF  CAG  120.09  3.000
 F5Z  H28  CAF  CAM  121.04  3.000
 F5Z  CAG  CAF  CAM  118.87  3.000
 F5Z  H29  CAG  NAX  116.84  3.000
 F5Z  H29  CAG  CAF  119.67  3.000
 F5Z  NAX  CAG  CAF  123.49  3.000
 F5Z  CBD  NAX  CAG  118.41  3.000
 F5Z  CAN  CBD  NAX  118.38  3.000
 F5Z  CAN  CBD  CBE  118.83  3.000
 F5Z  NAX  CBD  CBE  122.79  3.000
 F5Z  H30  CAN  CAL  121.10  3.000
 F5Z  H30  CAN  CBD  118.71  3.000
 F5Z  CAL  CAN  CBD  120.19  3.000
 F5Z  H31  CAL  CBA  118.34  3.000
 F5Z  H31  CAL  CAN  119.37  3.000
 F5Z  CBA  CAL  CAN  122.29  3.000
 F5Z  CAW  CBA  CAL  117.52  3.000
 F5Z  CAL  CBA  CBC  118.28  3.000
 F5Z  CAW  CBA  CBC  124.12  3.000
 F5Z  H33  CAW  H32  106.66  3.000
 F5Z  H33  CAW  CBF  108.98  3.000
 F5Z  H32  CAW  CBF  108.79  3.000
 F5Z  H33  CAW  CBA  111.53  3.000
 F5Z  H32  CAW  CBA  108.50  3.000
 F5Z  CBF  CAW  CBA  112.20  3.000
 F5Z  H34  CBF  CAA  108.27  3.000
 F5Z  H34  CBF  CAB  107.99  3.000
 F5Z  CAA  CBF  CAB  110.82  3.000
 F5Z  H34  CBF  CAW  108.27  3.000
 F5Z  CAB  CBF  CAW  109.71  3.000
 F5Z  CAA  CBF  CAW  111.67  3.000
 F5Z  H37  CAB  H36  107.71  3.000
 F5Z  H37  CAB  H35  107.72  3.000
 F5Z  H36  CAB  H35  107.64  3.000
 F5Z  H37  CAB  CBF  111.50  3.000
 F5Z  H36  CAB  CBF  111.25  3.000
 F5Z  H35  CAB  CBF  110.85  3.000
 F5Z  H40  CAA  H39  107.76  3.000
 F5Z  H40  CAA  H38  107.78  3.000
 F5Z  H39  CAA  H38  107.44  3.000
 F5Z  H40  CAA  CBF  110.80  3.000
 F5Z  H39  CAA  CBF  110.78  3.000
 F5Z  H38  CAA  CBF  112.10  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
 F5Z  CONST_01  CBB  CAJ  CAH  CAZ     0.00   0.0  0
 F5Z  CONST_02  CBB  CAK  CAI  CAZ     0.00   0.0  0
 F5Z  CONST_03  CAJ  CAH  CAZ  CAI     0.00   0.0  0
 F5Z  CONST_04  CAJ  CBB  CAK  CAI     0.00   0.0  0
 F5Z  CONST_05  CAH  CAZ  CAI  CAK     0.00   0.0  0
 F5Z  CONST_06  CAH  CAJ  CBB  CAK     0.00   0.0  0
 F5Z  CONST_07  CAF  CAM  CBE  CBC   180.00   0.0  0
 F5Z  CONST_08  NAX  CBD  CBE  CBC   180.00   0.0  0
 F5Z  CONST_09  CAN  CBD  CBE  CBC     0.00   0.0  0
 F5Z  CONST_10  CAN  CAL  CBA  CBC     0.00   0.0  0
 F5Z  CONST_11  CAG  CAF  CAM  CBE     0.00   0.0  0
 F5Z  CONST_12  CAL  CBA  CBC  CBE     0.00   0.0  0
 F5Z  CONST_13  CAG  NAX  CBD  CBE     0.00   0.0  0
 F5Z  CONST_14  CAL  CAN  CBD  CBE     0.00   0.0  0
 F5Z  CONST_15  NAX  CAG  CAF  CAM     0.00   0.0  0
 F5Z  CONST_16  CBA  CBC  CBE  CAM   180.00   0.0  0
 F5Z  CONST_17  NAX  CBD  CBE  CAM     0.00   0.0  0
 F5Z  CONST_18  CAN  CBD  CBE  CAM   180.00   0.0  0
 F5Z  CONST_19  CBD  CBE  CAM  CAF     0.00   0.0  0
 F5Z  CONST_20  CBD  NAX  CAG  CAF     0.00   0.0  0
 F5Z  CONST_21  CAN  CBD  NAX  CAG   180.00   0.0  0
 F5Z  CONST_22  CAL  CAN  CBD  NAX   180.00   0.0  0
 F5Z  CONST_23  CBA  CBC  CBE  CBD     0.00   0.0  0
 F5Z  CONST_24  CBA  CAL  CAN  CBD     0.00   0.0  0
 F5Z  CONST_25  CAJ  CAH  CAZ  CAQ   180.00   0.0  0
 F5Z  CONST_26  CAK  CAI  CAZ  CAQ   180.00   0.0  0
 F5Z  CONST_27  SBI  CBB  CAK  CAI   180.00   0.0  0
 F5Z  CONST_28  SBI  CBB  CAJ  CAH   180.00   0.0  0
 F5Z  CONST_29  CAM  CBE  CBC  NAY     0.00   0.0  0
 F5Z  CONST_30  CBD  CBE  CBC  NAY   180.00   0.0  0
 F5Z  CONST_31  CAL  CBA  CBC  NAY   180.00   0.0  0
 F5Z  CONST_32  CAW  CBA  CBC  CBE   180.00   0.0  0
 F5Z  CONST_33  CAW  CBA  CAL  CAN   180.00   0.0  0
 F5Z  CONST_34  H25  CAJ  CAH  CAZ   180.00   0.0  0
 F5Z  CONST_35  H23  CAK  CAI  CAZ   180.00   0.0  0
 F5Z  CONST_36  H24  CAH  CAZ  CAI   180.00   0.0  0
 F5Z  CONST_37  H22  CAI  CAZ  CAH   180.00   0.0  0
 F5Z  CONST_38  H27  CAM  CBE  CBC     0.00   0.0  0
 F5Z  CONST_39  H31  CAL  CBA  CBC   180.00   0.0  0
 F5Z  CONST_40  H28  CAF  CAM  CBE   180.00   0.0  0
 F5Z  CONST_41  H30  CAN  CBD  CBE   180.00   0.0  0
 F5Z  CONST_42  H29  CAG  CAF  CAM   180.00   0.0  0
 F5Z  Var_01    CAV  NBH  CAU  CAS   -58.63  30.0  1
 F5Z  Var_02    CAT  CAV  NBH  CAU    58.74  30.0  1
 F5Z  Var_03    CBG  CAT  CAV  NBH   -56.86  30.0  1
 F5Z  Var_04    CBG  CAS  CAU  NBH    56.38  30.0  1
 F5Z  Var_05    CAH  CAZ  CAQ  CAO    84.66  30.0  2
 F5Z  Var_06    OAD  SBI  CBB  CAK  -156.81  30.0  2
 F5Z  Var_07    CBC  NAY  SBI  CBB    66.26  30.0  3
 F5Z  Var_08    CBF  CAW  CBA  CBC   102.96  30.0  2
 F5Z  Var_09    H6   CAC  NBH  CAU    61.45  30.0  3
 F5Z  Var_10    CAO  CAP  CAR  CBG  -174.22  30.0  1
 F5Z  Var_11    CAZ  CAQ  CAO  CAP  -176.53  30.0  3
 F5Z  Var_12    CAA  CBF  CAW  CBA   -64.58  30.0  3
 F5Z  Var_13    CAQ  CAO  CAP  CAR   179.52  30.0  3
 F5Z  Var_14    H38  CAA  CBF  CAW    58.55  30.0  3
 F5Z  Var_15    H35  CAB  CBF  CAW    61.66  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
 F5Z  chir_01  CBG  CAT  CAS  CAR  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
 F5Z  plan-1  CAQ  0.020
 F5Z  plan-1  CAZ  0.020
 F5Z  plan-1  CAI  0.020
 F5Z  plan-1  CAK  0.020
 F5Z  plan-1  CAH  0.020
 F5Z  plan-1  CAJ  0.020
 F5Z  plan-1  CBB  0.020
 F5Z  plan-1  SBI  0.020
 F5Z  plan-1  H22  0.020
 F5Z  plan-1  H23  0.020
 F5Z  plan-1  H24  0.020
 F5Z  plan-1  H25  0.020
 F5Z  plan-2  NAY  0.020
 F5Z  plan-2  CBC  0.020
 F5Z  plan-2  CBE  0.020
 F5Z  plan-2  CAM  0.020
 F5Z  plan-2  CAF  0.020
 F5Z  plan-2  CAG  0.020
 F5Z  plan-2  NAX  0.020
 F5Z  plan-2  CBD  0.020
 F5Z  plan-2  CAN  0.020
 F5Z  plan-2  CAL  0.020
 F5Z  plan-2  CBA  0.020
 F5Z  plan-2  CAW  0.020
 F5Z  plan-2  H27  0.020
 F5Z  plan-2  H28  0.020
 F5Z  plan-2  H29  0.020
 F5Z  plan-2  H30  0.020
 F5Z  plan-2  H31  0.020
 F5Z  plan-3  SBI  0.020
 F5Z  plan-3  NAY  0.020
 F5Z  plan-3  CBC  0.020
 F5Z  plan-3  H26  0.020

