# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 00:31:23 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3cc(c4ccc(Oc5ccccc5)cc4)c6c(N)ncnc36
#
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
 VSB  VSB  7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine  ligand  70  36  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VSB
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
 VSB  CAX  C  CH2   0  -0.302  -4.8829  -2.5553  -1.0062
 VSB  CAY  C  CH2   0  -0.320  -4.7872  -4.0696  -0.8442
 VSB  NAZ  N  NT    0  -0.401  -5.4832  -4.5907   0.3173
 VSB  CBC  C  CH3   0  -0.527  -6.9231  -4.6189   0.1605
 VSB  CBA  C  CH2   0  -0.322  -5.0431  -3.8563   1.4884
 VSB  CBB  C  CH2   0  -0.304  -5.1424  -2.3429   1.3420
 VSB  NAW  N  NT    0  -0.437  -4.3873  -1.8771   0.1850
 VSB  CAT  C  CH1   0   0.007  -4.4011  -0.4153   0.0878
 VSB  CAU  C  CH2   0  -0.505  -3.8522   0.0855  -1.2508
 VSB  CAV  C  CH2   0  -0.433  -3.7666   1.6101  -1.3191
 VSB  CAS  C  CH2   0  -0.473  -3.5909   0.2071   1.2298
 VSB  CAR  C  CH2   0  -0.432  -3.6150   1.7292   1.1806
 VSB  CAQ  C  CH1   0  -0.126  -3.0898   2.2964  -0.1357
 VSB  NAG  N  NR5   0  -0.524  -1.6298   2.2716  -0.1972
 VSB  CAH  C  CR15  0  -0.045  -0.7968   1.1937  -0.3673
 VSB  C4   C  CR56  0   0.506  -0.8533   3.3717  -0.0073
 VSB  N3   N  N     0  -0.466  -1.3029   4.6115   0.2011
 VSB  C2   C  CR16  0   0.040  -0.3354   5.4873   0.3706
 VSB  N1   N  N     0  -0.474   0.9768   5.2647   0.3906
 VSB  C6   C  CR6   0   0.393   1.4193   4.0200   0.1997
 VSB  NAK  N  NH2   0  -0.823   2.7476   3.8191   0.2535
 VSB  C5   C  CR56  0  -0.105   0.4926   2.9882  -0.0598
 VSB  CAI  C  CR5   0  -0.007   0.5155   1.5769  -0.3012
 VSB  CAJ  C  CR6   0   0.018   1.6599   0.6792  -0.4819
 VSB  CAP  C  CR16  0  -0.312   1.7025  -0.5557   0.1682
 VSB  CAO  C  CR16  0  -0.290   2.7673  -1.4249  -0.0125
 VSB  CAL  C  CR16  0  -0.344   2.7170   1.0143  -1.3321
 VSB  CAM  C  CR16  0  -0.280   3.7906   0.1566  -1.5123
 VSB  CAN  C  CR6   0   0.290   3.8096  -1.0623  -0.8507
 VSB  OBD  O  O2    0  -0.514   4.8457  -1.9378  -1.0566
 VSB  CBE  C  CR6   0   0.365   5.9966  -1.7868  -0.3419
 VSB  CBF  C  CR16  0  -0.328   7.0439  -2.6381  -0.6844
 VSB  CBG  C  CR16  0  -0.246   8.2455  -2.5575   0.0001
 VSB  CBH  C  CR16  0  -0.273   8.4168  -1.6335   1.0248
 VSB  CBI  C  CR16  0  -0.246   7.3665  -0.7917   1.3573
 VSB  CBJ  C  CR16  0  -0.342   6.1530  -0.8596   0.6819
 VSB  H1   H  HCH2  0   0.244  -4.2760  -2.2854  -1.8702
 VSB  H2   H  HCH2  0   0.235  -5.1689  -4.5546  -1.7462
 VSB  H3   H  HCH2  0   0.226  -3.7289  -4.3401  -0.7591
 VSB  H5   H  HCH3  0   0.230  -7.1857  -5.2624  -0.6810
 VSB  H6   H  HCH3  0   0.230  -7.3791  -5.0460   1.0553
 VSB  H7   H  HCH3  0   0.198  -7.3959  -3.6431  -0.0139
 VSB  H8   H  HCH2  0   0.235  -5.6210  -4.1778   2.3580
 VSB  H9   H  HCH2  0   0.227  -3.9973  -4.1164   1.6842
 VSB  H10  H  HCH2  0   0.192  -6.2008  -2.0330   1.2753
 VSB  H11  H  HCH1  0   0.182  -5.4419  -0.0458   0.1722
 VSB  H12  H  HCH2  0   0.230  -2.8806  -0.3789  -1.4446
 VSB  H13  H  HCH2  0   0.252  -3.2917   1.9165  -2.2534
 VSB  H14  H  HCH2  0   0.243  -4.7868   2.0023  -1.3554
 VSB  H15  H  HCH2  0   0.251  -3.9786  -0.1033   2.2004
 VSB  H16  H  HCH2  0   0.221  -2.5632  -0.1658   1.1837
 VSB  H17  H  HCH2  0   0.236  -4.6467   2.0737   1.3007
 VSB  H18  H  HCH2  0   0.249  -3.0528   2.1487   2.0176
 VSB  H19  H  HCH1  0   0.275  -3.3406   3.3563  -0.1778
 VSB  H20  H  HCR5  0   0.295  -1.1819   0.2080  -0.5637
 VSB  H22  H  HCR6  0   0.246  -0.6383   6.5177   0.5253
 VSB  H23  H  HNH2  0   0.397   3.3263   4.5696   0.5927
 VSB  H24  H  HNH2  0   0.405   3.1175   2.8900   0.3531
 VSB  H26  H  HCR6  0   0.256   0.9001  -0.8349   0.8393
 VSB  H27  H  HCR6  0   0.274   2.7896  -2.3771   0.5025
 VSB  H28  H  HCR6  0   0.269   2.6938   1.9473  -1.8816
 VSB  H29  H  HCR6  0   0.277   4.5999   0.4284  -2.1784
 VSB  H30  H  HCR6  0   0.268   6.9127  -3.3570  -1.4832
 VSB  H31  H  HCR6  0   0.260   9.0546  -3.2229  -0.2725
 VSB  H32  H  HCR6  0   0.255   9.3571  -1.5727   1.5562
 VSB  H33  H  HCR6  0   0.262   7.4807  -0.0681   2.1538
 VSB  H34  H  HCR6  0   0.275   5.3495  -0.1924   0.9642
 VSB  H35  H  HCH2  0   0.191  -5.9211  -2.2603  -1.2416
 VSB  H4   H  HCH2  0   0.241  -4.7484  -1.8966   2.2546
 VSB  H36  H  HCH2  0   0.257  -4.4986  -0.2276  -2.0719

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
 VSB  CAS  CAR  single    1.523  0.020  1.523
 VSB  CAS  CAT  single    1.532  0.020  1.532
 VSB  CAR  CAQ  single    1.527  0.020  1.527
 VSB  C2   N3   aromatic  1.316  0.020  1.316
 VSB  C2   N1   aromatic  1.331  0.020  1.331
 VSB  N3   C4   aromatic  1.335  0.020  1.335
 VSB  N1   C6   aromatic  1.335  0.020  1.335
 VSB  CAQ  NAG  single    1.462  0.020  1.462
 VSB  CAQ  CAV  single    1.526  0.020  1.526
 VSB  C4   NAG  aromatic  1.360  0.020  1.360
 VSB  C4   C5   aromatic  1.400  0.020  1.400
 VSB  C6   C5   aromatic  1.411  0.020  1.411
 VSB  C6   NAK  single    1.344  0.020  1.344
 VSB  NAG  CAH  aromatic  1.373  0.020  1.373
 VSB  C5   CAI  aromatic  1.432  0.020  1.432
 VSB  CAT  NAW  single    1.465  0.020  1.465
 VSB  CAT  CAU  single    1.531  0.020  1.531
 VSB  CBB  CBA  single    1.524  0.020  1.524
 VSB  CBB  NAW  single    1.458  0.020  1.458
 VSB  CAI  CAH  aromatic  1.369  0.020  1.369
 VSB  CAI  CAJ  single    1.466  0.020  1.466
 VSB  CAL  CAM  aromatic  1.386  0.020  1.386
 VSB  CAL  CAJ  aromatic  1.397  0.020  1.397
 VSB  CBA  NAZ  single    1.451  0.020  1.451
 VSB  CAV  CAU  single    1.528  0.020  1.528
 VSB  NAW  CAX  single    1.458  0.020  1.458
 VSB  CAM  CAN  aromatic  1.387  0.020  1.387
 VSB  CAJ  CAP  aromatic  1.396  0.020  1.396
 VSB  CBC  NAZ  single    1.449  0.020  1.449
 VSB  NAZ  CAY  single    1.451  0.020  1.451
 VSB  CAX  CAY  single    1.526  0.020  1.526
 VSB  CAN  OBD  single    1.372  0.020  1.372
 VSB  CAN  CAO  aromatic  1.386  0.020  1.386
 VSB  CAP  CAO  aromatic  1.386  0.020  1.386
 VSB  OBD  CBE  single    1.363  0.020  1.363
 VSB  CBE  CBJ  aromatic  1.390  0.020  1.390
 VSB  CBE  CBF  aromatic  1.392  0.020  1.392
 VSB  CBJ  CBI  aromatic  1.390  0.020  1.390
 VSB  CBF  CBG  aromatic  1.385  0.020  1.385
 VSB  CBI  CBH  aromatic  1.386  0.020  1.386
 VSB  CBG  CBH  aromatic  1.390  0.020  1.390
 VSB  CAX  H1   single    0.970  0.020  1.090
 VSB  CAY  H2   single    0.970  0.020  1.090
 VSB  CAY  H3   single    0.970  0.020  1.090
 VSB  CBC  H5   single    0.970  0.020  1.090
 VSB  CBC  H6   single    0.970  0.020  1.090
 VSB  CBC  H7   single    0.970  0.020  1.090
 VSB  CBA  H8   single    0.970  0.020  1.090
 VSB  CBA  H9   single    0.970  0.020  1.090
 VSB  CBB  H10  single    0.970  0.020  1.090
 VSB  CAT  H11  single    0.970  0.020  1.090
 VSB  CAU  H12  single    0.970  0.020  1.090
 VSB  CAV  H13  single    0.970  0.020  1.090
 VSB  CAV  H14  single    0.970  0.020  1.090
 VSB  CAS  H15  single    0.970  0.020  1.090
 VSB  CAS  H16  single    0.970  0.020  1.090
 VSB  CAR  H17  single    0.970  0.020  1.090
 VSB  CAR  H18  single    0.970  0.020  1.090
 VSB  CAQ  H19  single    0.970  0.020  1.090
 VSB  CAH  H20  single    0.930  0.020  1.080
 VSB  C2   H22  single    0.930  0.020  1.080
 VSB  NAK  H23  single    0.890  0.020  1.040
 VSB  NAK  H24  single    0.890  0.020  1.040
 VSB  CAP  H26  single    0.930  0.020  1.080
 VSB  CAO  H27  single    0.930  0.020  1.080
 VSB  CAL  H28  single    0.930  0.020  1.080
 VSB  CAM  H29  single    0.930  0.020  1.080
 VSB  CBF  H30  single    0.930  0.020  1.080
 VSB  CBG  H31  single    0.930  0.020  1.080
 VSB  CBH  H32  single    0.930  0.020  1.080
 VSB  CBI  H33  single    0.930  0.020  1.080
 VSB  CBJ  H34  single    0.930  0.020  1.080
 VSB  CAX  H35  single    0.970  0.020  1.090
 VSB  CBB  H4   single    0.970  0.020  1.090
 VSB  CAU  H36  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
 VSB  H35  CAX  H1   106.76  3.000
 VSB  H35  CAX  NAW  111.68  3.000
 VSB  H1   CAX  NAW  110.08  3.000
 VSB  H35  CAX  CAY  110.28  3.000
 VSB  H1   CAX  CAY  107.16  3.000
 VSB  NAW  CAX  CAY  110.71  3.000
 VSB  H3   CAY  H2   106.97  3.000
 VSB  H3   CAY  NAZ  108.21  3.000
 VSB  H2   CAY  NAZ  109.49  3.000
 VSB  H3   CAY  CAX  108.29  3.000
 VSB  H2   CAY  CAX  109.32  3.000
 VSB  NAZ  CAY  CAX  114.29  3.000
 VSB  CBA  NAZ  CBC  113.50  3.000
 VSB  CBC  NAZ  CAY  113.40  3.000
 VSB  CBA  NAZ  CAY  108.60  3.000
 VSB  H7   CBC  H6   107.35  3.000
 VSB  H7   CBC  H5   107.33  3.000
 VSB  H6   CBC  H5   107.51  3.000
 VSB  H7   CBC  NAZ  115.33  3.000
 VSB  H6   CBC  NAZ  109.52  3.000
 VSB  H5   CBC  NAZ  109.51  3.000
 VSB  H9   CBA  H8   107.03  3.000
 VSB  H9   CBA  CBB  108.37  3.000
 VSB  H8   CBA  CBB  109.53  3.000
 VSB  H9   CBA  NAZ  108.29  3.000
 VSB  H8   CBA  NAZ  109.46  3.000
 VSB  CBB  CBA  NAZ  113.92  3.000
 VSB  H4   CBB  H10  106.38  3.000
 VSB  H4   CBB  NAW  110.27  3.000
 VSB  H10  CBB  NAW  111.02  3.000
 VSB  H4   CBB  CBA  107.63  3.000
 VSB  H10  CBB  CBA  110.29  3.000
 VSB  NAW  CBB  CBA  111.09  3.000
 VSB  CAT  NAW  CBB  111.51  3.000
 VSB  CBB  NAW  CAX  108.89  3.000
 VSB  CAT  NAW  CAX  114.00  3.000
 VSB  H11  CAT  CAS  107.73  3.000
 VSB  H11  CAT  CAU  107.13  3.000
 VSB  CAS  CAT  CAU  109.22  3.000
 VSB  H11  CAT  NAW  109.67  3.000
 VSB  CAU  CAT  NAW  112.40  3.000
 VSB  CAS  CAT  NAW  110.54  3.000
 VSB  H36  CAU  H12  105.73  3.000
 VSB  H36  CAU  CAV  106.60  3.000
 VSB  H12  CAU  CAV  111.46  3.000
 VSB  H36  CAU  CAT  110.59  3.000
 VSB  H12  CAU  CAT  109.54  3.000
 VSB  CAV  CAU  CAT  112.67  3.000
 VSB  H14  CAV  H13  106.06  3.000
 VSB  H14  CAV  CAQ  106.15  3.000
 VSB  H13  CAV  CAQ  110.14  3.000
 VSB  H14  CAV  CAU  107.88  3.000
 VSB  H13  CAV  CAU  110.03  3.000
 VSB  CAQ  CAV  CAU  116.02  3.000
 VSB  H16  CAS  H15  105.93  3.000
 VSB  H16  CAS  CAR  110.74  3.000
 VSB  H15  CAS  CAR  107.92  3.000
 VSB  H16  CAS  CAT  109.07  3.000
 VSB  H15  CAS  CAT  111.09  3.000
 VSB  CAR  CAS  CAT  111.93  3.000
 VSB  H18  CAR  H17  106.28  3.000
 VSB  H18  CAR  CAQ  109.94  3.000
 VSB  H17  CAR  CAQ  107.58  3.000
 VSB  H18  CAR  CAS  110.54  3.000
 VSB  H17  CAR  CAS  109.03  3.000
 VSB  CAQ  CAR  CAS  113.18  3.000
 VSB  H19  CAQ  NAG  104.17  3.000
 VSB  H19  CAQ  CAR  108.38  3.000
 VSB  NAG  CAQ  CAR  111.94  3.000
 VSB  H19  CAQ  CAV  107.77  3.000
 VSB  NAG  CAQ  CAV  113.75  3.000
 VSB  CAR  CAQ  CAV  110.42  3.000
 VSB  C4   NAG  CAH  107.82  3.000
 VSB  CAH  NAG  CAQ  128.66  3.000
 VSB  C4   NAG  CAQ  123.43  3.000
 VSB  H20  CAH  CAI  127.46  3.000
 VSB  H20  CAH  NAG  121.64  3.000
 VSB  CAI  CAH  NAG  110.85  3.000
 VSB  C5   C4   N3   125.71  3.000
 VSB  C5   C4   NAG  108.79  3.000
 VSB  N3   C4   NAG  125.50  3.000
 VSB  C2   N3   C4   112.99  3.000
 VSB  H22  C2   N1   115.58  3.000
 VSB  H22  C2   N3   116.43  3.000
 VSB  N1   C2   N3   127.98  3.000
 VSB  C6   N1   C2   118.72  3.000
 VSB  C5   C6   NAK  123.16  3.000
 VSB  NAK  C6   N1   117.46  3.000
 VSB  C5   C6   N1   119.37  3.000
 VSB  H24  NAK  H23  116.38  3.000
 VSB  H24  NAK  C6   120.38  3.000
 VSB  H23  NAK  C6   118.04  3.000
 VSB  CAI  C5   C6   137.84  3.000
 VSB  CAI  C5   C4   106.95  3.000
 VSB  C6   C5   C4   115.09  3.000
 VSB  CAJ  CAI  C5   129.56  3.000
 VSB  CAJ  CAI  CAH  124.83  3.000
 VSB  C5   CAI  CAH  105.59  3.000
 VSB  CAL  CAJ  CAP  118.19  3.000
 VSB  CAP  CAJ  CAI  120.54  3.000
 VSB  CAL  CAJ  CAI  121.25  3.000
 VSB  H26  CAP  CAO  119.23  3.000
 VSB  H26  CAP  CAJ  119.61  3.000
 VSB  CAO  CAP  CAJ  121.15  3.000
 VSB  H27  CAO  CAN  120.15  3.000
 VSB  H27  CAO  CAP  120.35  3.000
 VSB  CAN  CAO  CAP  119.50  3.000
 VSB  H28  CAL  CAM  118.93  3.000
 VSB  H28  CAL  CAJ  119.94  3.000
 VSB  CAM  CAL  CAJ  121.11  3.000
 VSB  H29  CAM  CAN  120.25  3.000
 VSB  H29  CAM  CAL  120.24  3.000
 VSB  CAN  CAM  CAL  119.50  3.000
 VSB  OBD  CAN  CAM  119.97  3.000
 VSB  OBD  CAN  CAO  119.46  3.000
 VSB  CAM  CAN  CAO  120.54  3.000
 VSB  CBE  OBD  CAN  119.23  3.000
 VSB  CBJ  CBE  CBF  120.28  3.000
 VSB  CBF  CBE  OBD  116.00  3.000
 VSB  CBJ  CBE  OBD  123.71  3.000
 VSB  H30  CBF  CBG  120.56  3.000
 VSB  H30  CBF  CBE  119.75  3.000
 VSB  CBG  CBF  CBE  119.69  3.000
 VSB  H31  CBG  CBH  120.14  3.000
 VSB  H31  CBG  CBF  119.22  3.000
 VSB  CBH  CBG  CBF  120.64  3.000
 VSB  H32  CBH  CBI  120.44  3.000
 VSB  H32  CBH  CBG  120.43  3.000
 VSB  CBI  CBH  CBG  119.14  3.000
 VSB  H33  CBI  CBJ  118.84  3.000
 VSB  H33  CBI  CBH  120.16  3.000
 VSB  CBJ  CBI  CBH  121.00  3.000
 VSB  H34  CBJ  CBI  119.43  3.000
 VSB  H34  CBJ  CBE  121.32  3.000
 VSB  CBI  CBJ  CBE  119.24  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
 VSB  CONST_01  C2   N3   C4   NAG  180.00   0.0  0
 VSB  CONST_02  C6   C5   C4   NAG  180.00   0.0  0
 VSB  CONST_03  CAI  C5   C4   NAG    0.00   0.0  0
 VSB  CONST_04  C5   CAI  CAH  NAG    0.00   0.0  0
 VSB  CONST_05  CAJ  CAI  CAH  NAG  180.00   0.0  0
 VSB  CONST_06  N3   C4   NAG  CAH  180.00   0.0  0
 VSB  CONST_07  C5   C4   NAG  CAH    0.00   0.0  0
 VSB  CONST_08  C4   C5   CAI  CAH    0.00   0.0  0
 VSB  CONST_09  C6   C5   CAI  CAH  180.00   0.0  0
 VSB  CONST_12  N1   C2   N3   C4     0.00   0.0  0
 VSB  CONST_13  CAI  CAH  NAG  C4     0.00   0.0  0
 VSB  CONST_14  N1   C6   C5   C4     0.00   0.0  0
 VSB  CONST_15  CAJ  CAI  C5   C4   180.00   0.0  0
 VSB  CONST_16  C6   N1   C2   N3     0.00   0.0  0
 VSB  CONST_17  C6   C5   C4   N3     0.00   0.0  0
 VSB  CONST_18  CAI  C5   C4   N3   180.00   0.0  0
 VSB  CONST_19  C5   C4   N3   C2     0.00   0.0  0
 VSB  CONST_20  C5   C6   N1   C2     0.00   0.0  0
 VSB  CONST_21  CAI  C5   C6   N1   180.00   0.0  0
 VSB  CONST_22  CAJ  CAI  C5   C6     0.00   0.0  0
 VSB  CONST_25  CAM  CAL  CAJ  CAI  180.00   0.0  0
 VSB  CONST_26  CAO  CAP  CAJ  CAI  180.00   0.0  0
 VSB  CONST_27  CAN  CAM  CAL  CAJ    0.00   0.0  0
 VSB  CONST_28  CAN  CAO  CAP  CAJ    0.00   0.0  0
 VSB  CONST_29  CAM  CAL  CAJ  CAP    0.00   0.0  0
 VSB  CONST_30  CAM  CAN  CAO  CAP    0.00   0.0  0
 VSB  CONST_31  CAL  CAM  CAN  CAO    0.00   0.0  0
 VSB  CONST_32  CAL  CAJ  CAP  CAO    0.00   0.0  0
 VSB  CONST_33  CBH  CBI  CBJ  CBE    0.00   0.0  0
 VSB  CONST_34  CBH  CBG  CBF  CBE    0.00   0.0  0
 VSB  CONST_35  CBI  CBJ  CBE  CBF    0.00   0.0  0
 VSB  CONST_36  CBI  CBH  CBG  CBF    0.00   0.0  0
 VSB  CONST_37  CBJ  CBE  CBF  CBG    0.00   0.0  0
 VSB  CONST_38  CBJ  CBI  CBH  CBG    0.00   0.0  0
 VSB  CONST_39  N3   C4   NAG  CAQ    0.00   0.0  0
 VSB  CONST_40  C5   C4   NAG  CAQ  180.00   0.0  0
 VSB  CONST_41  CAI  CAH  NAG  CAQ  180.00   0.0  0
 VSB  CONST_42  NAK  C6   C5   C4   180.00   0.0  0
 VSB  CONST_43  NAK  C6   N1   C2   180.00   0.0  0
 VSB  CONST_44  CAI  C5   C6   NAK    0.00   0.0  0
 VSB  CONST_45  OBD  CAN  CAO  CAP  180.00   0.0  0
 VSB  CONST_46  OBD  CAN  CAM  CAL  180.00   0.0  0
 VSB  CONST_47  CBI  CBJ  CBE  OBD  180.00   0.0  0
 VSB  CONST_48  CBG  CBF  CBE  OBD  180.00   0.0  0
 VSB  CONST_49  H20  CAH  NAG  CAQ    0.00   0.0  0
 VSB  CONST_50  H22  C2   N3   C4   180.00   0.0  0
 VSB  CONST_51  H28  CAL  CAJ  CAI    0.00   0.0  0
 VSB  CONST_52  H26  CAP  CAJ  CAI    0.00   0.0  0
 VSB  CONST_53  H29  CAM  CAL  CAJ  180.00   0.0  0
 VSB  CONST_54  H27  CAO  CAP  CAJ  180.00   0.0  0
 VSB  CONST_55  H33  CBI  CBJ  CBE  180.00   0.0  0
 VSB  CONST_56  H31  CBG  CBF  CBE  180.00   0.0  0
 VSB  CONST_57  H34  CBJ  CBE  CBF  180.00   0.0  0
 VSB  CONST_58  H32  CBH  CBG  CBF  180.00   0.0  0
 VSB  CONST_59  H30  CBF  CBG  CBH  180.00   0.0  0
 VSB  CONST_60  H23  NAK  C6   N1     0.00   0.0  0
 VSB  Var_01    CBA  CBB  NAW  CAX   57.22  30.0  1
 VSB  Var_02    CBA  NAZ  CAY  CAX  -52.25  30.0  1
 VSB  Var_03    CBB  CBA  NAZ  CAY   52.14  30.0  1
 VSB  Var_04    CAT  NAW  CAX  CAY  177.90  30.0  1
 VSB  Var_05    NAW  CBB  CBA  NAZ  -56.75  30.0  1
 VSB  Var_06    NAW  CAX  CAY  NAZ   56.59  30.0  1
 VSB  Var_07    CAQ  CAR  CAS  CAT  -57.60  30.0  1
 VSB  Var_08    CAQ  CAV  CAU  CAT   49.29  30.0  1
 VSB  Var_09    CBJ  CBE  OBD  CAN    5.85  30.0  2
 VSB  Var_10    H5   CBC  NAZ  CAY   60.75  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
 VSB  chir_01  CAT  CAS  NAW  CAU  positiv
 VSB  chir_02  CAQ  NAG  CAV  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
 VSB  plan-1  C6   0.020
 VSB  plan-1  NAK  0.020
 VSB  plan-1  H23  0.020
 VSB  plan-1  H24  0.020
 VSB  plan-2  CAI  0.020
 VSB  plan-2  CAJ  0.020
 VSB  plan-2  CAP  0.020
 VSB  plan-2  CAO  0.020
 VSB  plan-2  CAL  0.020
 VSB  plan-2  CAM  0.020
 VSB  plan-2  CAN  0.020
 VSB  plan-2  OBD  0.020
 VSB  plan-2  H26  0.020
 VSB  plan-2  H27  0.020
 VSB  plan-2  H28  0.020
 VSB  plan-2  H29  0.020
 VSB  plan-3  OBD  0.020
 VSB  plan-3  CBE  0.020
 VSB  plan-3  CBF  0.020
 VSB  plan-3  CBG  0.020
 VSB  plan-3  CBH  0.020
 VSB  plan-3  CBI  0.020
 VSB  plan-3  CBJ  0.020
 VSB  plan-3  H30  0.020
 VSB  plan-3  H31  0.020
 VSB  plan-3  H32  0.020
 VSB  plan-3  H33  0.020
 VSB  plan-3  H34  0.020
 VSB  plan-4  CAQ  0.020
 VSB  plan-4  NAG  0.020
 VSB  plan-4  CAH  0.020
 VSB  plan-4  C4   0.020
 VSB  plan-4  N3   0.020
 VSB  plan-4  C2   0.020
 VSB  plan-4  N1   0.020
 VSB  plan-4  C6   0.020
 VSB  plan-4  NAK  0.020
 VSB  plan-4  C5   0.020
 VSB  plan-4  CAI  0.020
 VSB  plan-4  CAJ  0.020
 VSB  plan-4  H20  0.020
 VSB  plan-4  H22  0.020

