# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul  4 21:34:56 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: ~{N}4-[(4-chlorophenyl)methyl]-~{N}4-cyclopentyl-~{N}1-(phenylmethyl)-~{N}1-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(CC4CCNCC4)Cc5ccccc5)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
 V98  V98  ~{N}4-[(4-chlorophenyl)methyl]-~{N}4-cyclopentyl-~{N}1-(phenylmethyl)-~{N}1-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide  ligand  79  41  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V98
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
 V98  CAK  C   CH2   0  -0.420  -6.4636  -1.3780   0.0418
 V98  CAL  C   CH2   0  -0.289  -7.8560  -1.5226  -0.5553
 V98  NAM  N   NH1   0  -0.596  -7.7856  -2.2470  -1.8116
 V98  CAN  C   CH2   0  -0.292  -6.9823  -1.5383  -2.7915
 V98  CAO  C   CH2   0  -0.419  -5.5548  -1.3915  -2.2856
 V98  CAJ  C   CH1   0  -0.228  -5.5281  -0.6731  -0.9372
 V98  CAI  C   CH2   0  -0.312  -4.0955  -0.5873  -0.4265
 V98  NAH  N   N     0  -0.572  -3.9569   0.0758   0.8725
 V98  CAA  C   CH2   0  -0.423  -3.7039  -0.7228   2.0742
 V98  CAB  C   CR6   0   0.141  -2.2499  -0.9224   2.4246
 V98  CAC  C   CR16  0  -0.302  -1.7166  -0.3248   3.5625
 V98  CAD  C   CR16  0  -0.237  -0.3781  -0.4912   3.8949
 V98  CAE  C   CR16  0  -0.261   0.4445  -1.2691   3.0929
 V98  CAF  C   CR16  0  -0.248  -0.0844  -1.8896   1.9679
 V98  CAG  C   CR16  0  -0.297  -1.4198  -1.7161   1.6356
 V98  SAP  S   S     0   1.392  -3.7041   1.6917   0.8935
 V98  OAQ  O   OS    0  -0.641  -4.5806   2.2971  -0.0954
 V98  OAR  O   OS    0  -0.642  -3.7585   2.1276   2.2783
 V98  CAS  C   CR6   0  -0.176  -2.0413   1.9429   0.3086
 V98  CAX  C   CR16  0  -0.236  -1.8041   2.0605  -1.0544
 V98  CAW  C   CR16  0  -0.232  -0.4987   2.1447  -1.5128
 V98  CAT  C   CR16  0  -0.203  -0.9996   1.9808   1.2248
 V98  CAU  C   CR16  0  -0.235   0.3022   2.0711   0.7688
 V98  CAV  C   CR6   0  -0.169   0.5431   2.1224  -0.5987
 V98  SAY  S   S     0   1.371   2.2191   2.0363  -1.1804
 V98  OAZ  O   OS    0  -0.642   2.2144   2.3885  -2.5892
 V98  OBA  O   OS    0  -0.642   3.0533   2.7881  -0.2572
 V98  NBB  N   N     0  -0.574   2.6507   0.4521  -1.0535
 V98  CBE  C   CH1   0  -0.102   2.0405  -0.5079  -1.9938
 V98  CBF  C   CH2   0  -0.471   0.6677  -1.0588  -1.5311
 V98  CBG  C   CH2   0  -0.453   0.7485  -2.5790  -1.6936
 V98  CBH  C   CH2   0  -0.451   2.2244  -2.8916  -1.4666
 V98  CBI  C   CH2   0  -0.469   2.9242  -1.7571  -2.2089
 V98  CBC  C   CH2   0  -0.393   3.0723  -0.0410   0.2526
 V98  CBD  C   CR6   0   0.138   4.5174  -0.4703   0.2949
 V98  CBJ  C   CR16  0  -0.306   4.8845  -1.5901   1.0309
 V98  CBK  C   CR16  0  -0.198   6.2109  -1.9883   1.1199
 V98  CBL  C   CR6   0  -0.053   7.1780  -1.2495   0.4593
 V98  CL   CL  CL    0  -0.131   8.8387  -1.7401   0.5508
 V98  CBM  C   CR16  0  -0.199   6.8381  -0.1253  -0.2782
 V98  CBN  C   CR16  0  -0.279   5.5088   0.2592  -0.3530
 V98  H1   H   HCH2  0   0.234  -6.5284  -0.8209   0.9794
 V98  H2   H   HCH2  0   0.210  -6.0693  -2.3729   0.2789
 V98  H3   H   HCH2  0   0.231  -8.5028  -2.0702   0.1333
 V98  H4   H   HCH2  0   0.185  -8.2940  -0.5169  -0.6742
 V98  H5   H   HNH1  0   0.351  -8.7193  -2.3817  -2.1765
 V98  H7   H   HCH2  0   0.230  -6.9897  -2.0992  -3.7286
 V98  H8   H   HCH2  0   0.186  -7.3824  -0.5353  -3.0152
 V98  H9   H   HCH2  0   0.214  -5.1064  -2.3857  -2.1827
 V98  H10  H   HCH2  0   0.230  -4.9599  -0.8442  -3.0218
 V98  H11  H   HCH1  0   0.232  -5.8994   0.3459  -1.0920
 V98  H12  H   HCH2  0   0.265  -3.6852  -1.5926  -0.3167
 V98  H13  H   HCH2  0   0.260  -3.4631  -0.1008  -1.1754
 V98  H14  H   HCH2  0   0.286  -4.2369  -0.2868   2.9175
 V98  H15  H   HCH2  0   0.289  -4.1749  -1.6885   1.8881
 V98  H16  H   HCR6  0   0.262  -2.3524   0.2877   4.1906
 V98  H17  H   HCR6  0   0.259   0.0198  -0.0127   4.7803
 V98  H18  H   HCR6  0   0.256   1.4870  -1.4052   3.3508
 V98  H19  H   HCR6  0   0.261   0.5421  -2.5264   1.3541
 V98  H20  H   HCR6  0   0.250  -1.8142  -2.2179   0.7592
 V98  H21  H   HCR6  0   0.299  -2.6155   2.0870  -1.7680
 V98  H22  H   HCR6  0   0.300  -0.3119   2.2174  -2.5749
 V98  H23  H   HCR6  0   0.300  -1.1855   1.9377   2.2872
 V98  H24  H   HCR6  0   0.297   1.1089   2.0972   1.4878
 V98  H25  H   HCH1  0   0.285   1.9429   0.0152  -2.9422
 V98  H26  H   HCH2  0   0.246   0.4891  -0.8029  -0.4838
 V98  H27  H   HCH2  0   0.255  -0.1563  -0.6239  -2.0955
 V98  H28  H   HCH2  0   0.237   0.0799  -3.1090  -1.0121
 V98  H29  H   HCH2  0   0.235   0.4640  -2.8668  -2.7087
 V98  H30  H   HCH2  0   0.214   2.4581  -2.8676  -0.3970
 V98  H31  H   HCH2  0   0.246   2.5187  -3.8754  -1.8330
 V98  H32  H   HCH2  0   0.256   2.9281  -1.9840  -3.2768
 V98  H33  H   HCH2  0   0.263   3.9618  -1.6037  -1.9185
 V98  H34  H   HCH2  0   0.302   2.9249   0.7203   1.0195
 V98  H35  H   HCH2  0   0.254   2.4283  -0.8733   0.5478
 V98  H36  H   HCR6  0   0.256   4.1305  -2.1735   1.5464
 V98  H37  H   HCR6  0   0.281   6.4792  -2.8674   1.6896
 V98  H38  H   HCR6  0   0.280   7.5994   0.4468  -0.7909
 V98  H39  H   HCR6  0   0.256   5.2488   1.1343  -0.9333

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
 V98  CAF  CAE  aromatic  1.389  0.020  1.389
 V98  CAF  CAG  aromatic  1.387  0.020  1.387
 V98  CAE  CAD  aromatic  1.387  0.020  1.387
 V98  CAG  CAB  aromatic  1.393  0.020  1.393
 V98  OAQ  SAP  double    1.453  0.020  1.453
 V98  CBG  CBH  single    1.526  0.020  1.526
 V98  CBG  CBF  single    1.531  0.020  1.531
 V98  CAD  CAC  aromatic  1.389  0.020  1.389
 V98  OAR  SAP  double    1.453  0.020  1.453
 V98  CAB  CAC  aromatic  1.392  0.020  1.392
 V98  CAB  CAA  single    1.509  0.020  1.509
 V98  SAP  NAH  single    1.636  0.020  1.636
 V98  SAP  CAS  single    1.781  0.020  1.781
 V98  CBH  CBI  single    1.526  0.020  1.526
 V98  NAH  CAA  single    1.465  0.020  1.465
 V98  NAH  CAI  single    1.465  0.020  1.465
 V98  CBF  CBE  single    1.550  0.020  1.550
 V98  CAT  CAS  aromatic  1.388  0.020  1.388
 V98  CAT  CAU  aromatic  1.382  0.020  1.382
 V98  CAS  CAX  aromatic  1.388  0.020  1.388
 V98  CAO  CAN  single    1.522  0.020  1.522
 V98  CAO  CAJ  single    1.528  0.020  1.528
 V98  CBE  CBI  single    1.545  0.020  1.545
 V98  CBE  NBB  single    1.476  0.020  1.476
 V98  CAN  NAM  single    1.452  0.020  1.452
 V98  CAU  CAV  aromatic  1.390  0.020  1.390
 V98  CAX  CAW  aromatic  1.386  0.020  1.386
 V98  CAI  CAJ  single    1.523  0.020  1.523
 V98  CAJ  CAK  single    1.527  0.020  1.527
 V98  CBC  NBB  single    1.458  0.020  1.458
 V98  CBC  CBD  single    1.508  0.020  1.508
 V98  CAV  CAW  aromatic  1.386  0.020  1.386
 V98  CAV  SAY  single    1.776  0.020  1.776
 V98  NBB  SAY  single    1.647  0.020  1.647
 V98  NAM  CAL  single    1.452  0.020  1.452
 V98  CBJ  CBD  aromatic  1.389  0.020  1.389
 V98  CBJ  CBK  aromatic  1.388  0.020  1.388
 V98  CBD  CBN  aromatic  1.391  0.020  1.391
 V98  CAK  CAL  single    1.522  0.020  1.522
 V98  SAY  OBA  double    1.454  0.020  1.454
 V98  SAY  OAZ  double    1.452  0.020  1.452
 V98  CBK  CBL  aromatic  1.385  0.020  1.385
 V98  CBN  CBM  aromatic  1.386  0.020  1.386
 V98  CBL  CBM  aromatic  1.387  0.020  1.387
 V98  CBL  CL   single    1.734  0.020  1.734
 V98  CAK  H1   single    0.970  0.020  1.090
 V98  CAK  H2   single    0.970  0.020  1.090
 V98  CAL  H3   single    0.970  0.020  1.090
 V98  CAL  H4   single    0.970  0.020  1.090
 V98  NAM  H5   single    0.890  0.020  1.040
 V98  CAN  H7   single    0.970  0.020  1.090
 V98  CAN  H8   single    0.970  0.020  1.090
 V98  CAO  H9   single    0.970  0.020  1.090
 V98  CAO  H10  single    0.970  0.020  1.090
 V98  CAJ  H11  single    0.970  0.020  1.090
 V98  CAI  H12  single    0.970  0.020  1.090
 V98  CAI  H13  single    0.970  0.020  1.090
 V98  CAA  H14  single    0.970  0.020  1.090
 V98  CAA  H15  single    0.970  0.020  1.090
 V98  CAC  H16  single    0.930  0.020  1.080
 V98  CAD  H17  single    0.930  0.020  1.080
 V98  CAE  H18  single    0.930  0.020  1.080
 V98  CAF  H19  single    0.930  0.020  1.080
 V98  CAG  H20  single    0.930  0.020  1.080
 V98  CAX  H21  single    0.930  0.020  1.080
 V98  CAW  H22  single    0.930  0.020  1.080
 V98  CAT  H23  single    0.930  0.020  1.080
 V98  CAU  H24  single    0.930  0.020  1.080
 V98  CBE  H25  single    0.970  0.020  1.090
 V98  CBF  H26  single    0.970  0.020  1.090
 V98  CBF  H27  single    0.970  0.020  1.090
 V98  CBG  H28  single    0.970  0.020  1.090
 V98  CBG  H29  single    0.970  0.020  1.090
 V98  CBH  H30  single    0.970  0.020  1.090
 V98  CBH  H31  single    0.970  0.020  1.090
 V98  CBI  H32  single    0.970  0.020  1.090
 V98  CBI  H33  single    0.970  0.020  1.090
 V98  CBC  H34  single    0.970  0.020  1.090
 V98  CBC  H35  single    0.970  0.020  1.090
 V98  CBJ  H36  single    0.930  0.020  1.080
 V98  CBK  H37  single    0.930  0.020  1.080
 V98  CBM  H38  single    0.930  0.020  1.080
 V98  CBN  H39  single    0.930  0.020  1.080

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
 V98  H2   CAK  H1   107.37  3.000
 V98  H2   CAK  CAJ  109.72  3.000
 V98  H1   CAK  CAJ  110.56  3.000
 V98  H2   CAK  CAL  109.13  3.000
 V98  H1   CAK  CAL  109.32  3.000
 V98  CAJ  CAK  CAL  110.67  3.000
 V98  H4   CAL  H3   106.85  3.000
 V98  H4   CAL  NAM  112.39  3.000
 V98  H3   CAL  NAM  108.92  3.000
 V98  H4   CAL  CAK  108.59  3.000
 V98  H3   CAL  CAK  110.01  3.000
 V98  NAM  CAL  CAK  110.03  3.000
 V98  H5   NAM  CAN  109.41  3.000
 V98  H5   NAM  CAL  109.50  3.000
 V98  CAN  NAM  CAL  111.55  3.000
 V98  H8   CAN  H7   106.89  3.000
 V98  H8   CAN  CAO  108.66  3.000
 V98  H7   CAN  CAO  109.95  3.000
 V98  H8   CAN  NAM  112.34  3.000
 V98  H7   CAN  NAM  108.95  3.000
 V98  CAO  CAN  NAM  109.98  3.000
 V98  H10  CAO  H9   107.15  3.000
 V98  H10  CAO  CAJ  110.44  3.000
 V98  H9   CAO  CAJ  109.67  3.000
 V98  H10  CAO  CAN  109.57  3.000
 V98  H9   CAO  CAN  109.13  3.000
 V98  CAJ  CAO  CAN  110.80  3.000
 V98  H11  CAJ  CAI  108.29  3.000
 V98  H11  CAJ  CAO  107.86  3.000
 V98  CAI  CAJ  CAO  109.80  3.000
 V98  H11  CAJ  CAK  108.20  3.000
 V98  CAI  CAJ  CAK  112.79  3.000
 V98  CAO  CAJ  CAK  109.76  3.000
 V98  H13  CAI  H12  105.14  3.000
 V98  H13  CAI  NAH  110.54  3.000
 V98  H12  CAI  NAH  106.99  3.000
 V98  H13  CAI  CAJ  109.82  3.000
 V98  H12  CAI  CAJ  109.60  3.000
 V98  NAH  CAI  CAJ  114.31  3.000
 V98  SAP  NAH  CAA  120.09  3.000
 V98  CAA  NAH  CAI  119.80  3.000
 V98  SAP  NAH  CAI  118.24  3.000
 V98  H15  CAA  H14  105.99  3.000
 V98  H15  CAA  CAB  109.79  3.000
 V98  H14  CAA  CAB  110.17  3.000
 V98  H15  CAA  NAH  105.55  3.000
 V98  H14  CAA  NAH  109.43  3.000
 V98  CAB  CAA  NAH  115.41  3.000
 V98  CAG  CAB  CAC  118.64  3.000
 V98  CAC  CAB  CAA  120.16  3.000
 V98  CAG  CAB  CAA  121.20  3.000
 V98  H16  CAC  CAD  119.63  3.000
 V98  H16  CAC  CAB  119.47  3.000
 V98  CAD  CAC  CAB  120.89  3.000
 V98  H17  CAD  CAE  120.19  3.000
 V98  H17  CAD  CAC  119.80  3.000
 V98  CAE  CAD  CAC  120.01  3.000
 V98  H18  CAE  CAF  120.22  3.000
 V98  H18  CAE  CAD  120.25  3.000
 V98  CAF  CAE  CAD  119.52  3.000
 V98  H19  CAF  CAG  119.62  3.000
 V98  H19  CAF  CAE  120.06  3.000
 V98  CAG  CAF  CAE  120.31  3.000
 V98  H20  CAG  CAF  119.08  3.000
 V98  H20  CAG  CAB  120.31  3.000
 V98  CAF  CAG  CAB  120.61  3.000
 V98  CAS  SAP  OAR  107.80  3.000
 V98  CAS  SAP  OAQ  106.31  3.000
 V98  OAR  SAP  OAQ  120.06  3.000
 V98  CAS  SAP  NAH  106.23  3.000
 V98  OAR  SAP  NAH  107.63  3.000
 V98  OAQ  SAP  NAH  108.04  3.000
 V98  CAT  CAS  CAX  121.17  3.000
 V98  CAX  CAS  SAP  119.60  3.000
 V98  CAT  CAS  SAP  119.21  3.000
 V98  H21  CAX  CAW  119.15  3.000
 V98  H21  CAX  CAS  121.46  3.000
 V98  CAW  CAX  CAS  119.39  3.000
 V98  H22  CAW  CAV  121.28  3.000
 V98  H22  CAW  CAX  119.47  3.000
 V98  CAV  CAW  CAX  119.25  3.000
 V98  H23  CAT  CAU  119.30  3.000
 V98  H23  CAT  CAS  121.30  3.000
 V98  CAU  CAT  CAS  119.40  3.000
 V98  H24  CAU  CAV  121.63  3.000
 V98  H24  CAU  CAT  119.01  3.000
 V98  CAV  CAU  CAT  119.36  3.000
 V98  SAY  CAV  CAU  118.95  3.000
 V98  SAY  CAV  CAW  119.61  3.000
 V98  CAU  CAV  CAW  121.29  3.000
 V98  NBB  SAY  OBA  107.35  3.000
 V98  OBA  SAY  OAZ  119.51  3.000
 V98  NBB  SAY  OAZ  107.99  3.000
 V98  OAZ  SAY  CAV  107.63  3.000
 V98  OBA  SAY  CAV  107.97  3.000
 V98  NBB  SAY  CAV  105.59  3.000
 V98  CBC  NBB  CBE  118.05  3.000
 V98  CBC  NBB  SAY  118.03  3.000
 V98  CBE  NBB  SAY  117.92  3.000
 V98  H25  CBE  CBI  108.59  3.000
 V98  H25  CBE  CBF  110.60  3.000
 V98  CBI  CBE  CBF  105.11  3.000
 V98  H25  CBE  NBB  106.26  3.000
 V98  CBI  CBE  NBB  112.21  3.000
 V98  CBF  CBE  NBB  114.03  3.000
 V98  H27  CBF  H26  106.22  3.000
 V98  H27  CBF  CBG  112.41  3.000
 V98  H26  CBF  CBG  110.05  3.000
 V98  H27  CBF  CBE  111.93  3.000
 V98  H26  CBF  CBE  110.35  3.000
 V98  CBG  CBF  CBE  105.94  3.000
 V98  H29  CBG  H28  107.01  3.000
 V98  H29  CBG  CBH  109.64  3.000
 V98  H28  CBG  CBH  113.58  3.000
 V98  H29  CBG  CBF  110.27  3.000
 V98  H28  CBG  CBF  112.54  3.000
 V98  CBH  CBG  CBF  103.81  3.000
 V98  H31  CBH  H30  106.88  3.000
 V98  H31  CBH  CBI  112.56  3.000
 V98  H30  CBH  CBI  111.16  3.000
 V98  H31  CBH  CBG  113.33  3.000
 V98  H30  CBH  CBG  110.32  3.000
 V98  CBI  CBH  CBG  102.65  3.000
 V98  H33  CBI  H32  106.67  3.000
 V98  H33  CBI  CBH  114.35  3.000
 V98  H32  CBI  CBH  108.84  3.000
 V98  H33  CBI  CBE  113.21  3.000
 V98  H32  CBI  CBE  107.83  3.000
 V98  CBH  CBI  CBE  105.73  3.000
 V98  H35  CBC  H34  105.19  3.000
 V98  H35  CBC  CBD  109.89  3.000
 V98  H34  CBC  CBD  107.96  3.000
 V98  H35  CBC  NBB  109.21  3.000
 V98  H34  CBC  NBB  110.77  3.000
 V98  CBD  CBC  NBB  113.48  3.000
 V98  CBN  CBD  CBJ  118.76  3.000
 V98  CBN  CBD  CBC  121.37  3.000
 V98  CBJ  CBD  CBC  119.84  3.000
 V98  H36  CBJ  CBK  118.69  3.000
 V98  H36  CBJ  CBD  120.13  3.000
 V98  CBK  CBJ  CBD  121.18  3.000
 V98  H37  CBK  CBL  120.78  3.000
 V98  H37  CBK  CBJ  120.27  3.000
 V98  CBL  CBK  CBJ  118.94  3.000
 V98  CBM  CBL  CL   119.48  3.000
 V98  CL   CBL  CBK  119.52  3.000
 V98  CBM  CBL  CBK  121.00  3.000
 V98  H38  CBM  CBN  120.19  3.000
 V98  H38  CBM  CBL  120.55  3.000
 V98  CBN  CBM  CBL  119.26  3.000
 V98  H39  CBN  CBM  118.94  3.000
 V98  H39  CBN  CBD  120.19  3.000
 V98  CBM  CBN  CBD  120.87  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
 V98  CONST_01  CAE  CAF  CAG  CAB     0.00   0.0  0
 V98  CONST_02  CAE  CAD  CAC  CAB     0.00   0.0  0
 V98  CONST_03  CAF  CAE  CAD  CAC     0.00   0.0  0
 V98  CONST_04  CAF  CAG  CAB  CAC     0.00   0.0  0
 V98  CONST_05  CAG  CAF  CAE  CAD     0.00   0.0  0
 V98  CONST_06  CAG  CAB  CAC  CAD     0.00   0.0  0
 V98  CONST_07  CAV  CAU  CAT  CAS     0.00   0.0  0
 V98  CONST_08  CAV  CAW  CAX  CAS     0.00   0.0  0
 V98  CONST_09  CAU  CAT  CAS  CAX     0.00   0.0  0
 V98  CONST_10  CAU  CAV  CAW  CAX     0.00   0.0  0
 V98  CONST_11  CAT  CAS  CAX  CAW     0.00   0.0  0
 V98  CONST_12  CAT  CAU  CAV  CAW     0.00   0.0  0
 V98  CONST_13  CBL  CBK  CBJ  CBD     0.00   0.0  0
 V98  CONST_14  CBL  CBM  CBN  CBD     0.00   0.0  0
 V98  CONST_15  CBM  CBN  CBD  CBJ     0.00   0.0  0
 V98  CONST_16  CBM  CBL  CBK  CBJ     0.00   0.0  0
 V98  CONST_17  CBN  CBD  CBJ  CBK     0.00   0.0  0
 V98  CONST_18  CBN  CBM  CBL  CBK     0.00   0.0  0
 V98  CONST_19  CAF  CAG  CAB  CAA   180.00   0.0  0
 V98  CONST_20  CAD  CAC  CAB  CAA   180.00   0.0  0
 V98  CONST_21  CAU  CAT  CAS  SAP   180.00   0.0  0
 V98  CONST_22  CAW  CAX  CAS  SAP   180.00   0.0  0
 V98  CONST_23  SAY  CAV  CAW  CAX   180.00   0.0  0
 V98  CONST_24  SAY  CAV  CAU  CAT   180.00   0.0  0
 V98  CONST_25  CBK  CBJ  CBD  CBC   180.00   0.0  0
 V98  CONST_26  CBM  CBN  CBD  CBC   180.00   0.0  0
 V98  CONST_27  CL   CBL  CBK  CBJ   180.00   0.0  0
 V98  CONST_28  CBN  CBM  CBL  CL    180.00   0.0  0
 V98  CONST_29  H19  CAF  CAG  CAB   180.00   0.0  0
 V98  CONST_30  H17  CAD  CAC  CAB   180.00   0.0  0
 V98  CONST_31  H18  CAE  CAD  CAC   180.00   0.0  0
 V98  CONST_32  H20  CAG  CAB  CAC   180.00   0.0  0
 V98  CONST_33  H16  CAC  CAD  CAE   180.00   0.0  0
 V98  CONST_34  H24  CAU  CAT  CAS   180.00   0.0  0
 V98  CONST_35  H22  CAW  CAX  CAS   180.00   0.0  0
 V98  CONST_36  H23  CAT  CAS  CAX   180.00   0.0  0
 V98  CONST_37  H21  CAX  CAS  CAT   180.00   0.0  0
 V98  CONST_38  H37  CBK  CBJ  CBD   180.00   0.0  0
 V98  CONST_39  H38  CBM  CBN  CBD   180.00   0.0  0
 V98  CONST_40  H39  CBN  CBD  CBJ   180.00   0.0  0
 V98  CONST_41  H36  CBJ  CBK  CBL   180.00   0.0  0
 V98  Var_01    CAN  NAM  CAL  CAK   -61.75  30.0  1
 V98  Var_02    CAO  CAN  NAM  CAL    61.59  30.0  1
 V98  Var_03    CAJ  CAO  CAN  NAM   -57.05  30.0  1
 V98  Var_04    CAJ  CAK  CAL  NAM    57.29  30.0  1
 V98  Var_05    CBH  CBG  CBF  CBE    30.43  30.0  1
 V98  Var_06    CBG  CBH  CBI  CBE    36.23  30.0  1
 V98  Var_07    CBI  CBH  CBG  CBF   -41.03  30.0  1
 V98  Var_08    CAT  CAS  SAP  NAH   -91.03  30.0  2
 V98  Var_09    CAG  CAB  CAA  NAH   -69.28  30.0  2
 V98  Var_10    NBB  SAY  CAV  CAW   -98.97  30.0  2
 V98  Var_11    CBE  NBB  SAY  CAV    71.09  30.0  3
 V98  Var_12    CBJ  CBD  CBC  NBB  -141.78  30.0  2
 V98  Var_13    CBD  CBC  NBB  CBE    92.94  30.0  2
 V98  Var_14    SAP  NAH  CAI  CAJ   -90.75  30.0  1
 V98  Var_15    CAS  SAP  NAH  CAI   -71.29  30.0  3
 V98  Var_16    CAB  CAA  NAH  CAI    91.75  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
 V98  chir_01  CAJ  CAO  CAI  CAK  positiv
 V98  chir_02  CBE  CBF  CBI  NBB  positiv

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
 V98  plan-1  CAA  0.020
 V98  plan-1  CAB  0.020
 V98  plan-1  CAC  0.020
 V98  plan-1  CAD  0.020
 V98  plan-1  CAE  0.020
 V98  plan-1  CAF  0.020
 V98  plan-1  CAG  0.020
 V98  plan-1  H16  0.020
 V98  plan-1  H17  0.020
 V98  plan-1  H18  0.020
 V98  plan-1  H19  0.020
 V98  plan-1  H20  0.020
 V98  plan-2  SAP  0.020
 V98  plan-2  CAS  0.020
 V98  plan-2  CAX  0.020
 V98  plan-2  CAW  0.020
 V98  plan-2  CAT  0.020
 V98  plan-2  CAU  0.020
 V98  plan-2  CAV  0.020
 V98  plan-2  SAY  0.020
 V98  plan-2  H21  0.020
 V98  plan-2  H22  0.020
 V98  plan-2  H23  0.020
 V98  plan-2  H24  0.020
 V98  plan-3  CBC  0.020
 V98  plan-3  CBD  0.020
 V98  plan-3  CBJ  0.020
 V98  plan-3  CBK  0.020
 V98  plan-3  CBL  0.020
 V98  plan-3  CL   0.020
 V98  plan-3  CBM  0.020
 V98  plan-3  CBN  0.020
 V98  plan-3  H36  0.020
 V98  plan-3  H37  0.020
 V98  plan-3  H38  0.020
 V98  plan-3  H39  0.020

