# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 01:38:12 2022
#   Inital geometry file: a 169 line input string
#   Ligand name: 2,4-bis[(~{E})-(1-ethyl-3,3-dimethyl-indol-2-ylidene)methyl]cyclobutane-1,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN\1c2ccccc2C(C)(C)C\1=C\[C@@H]3C(=O)[C@@H](\C=C/4N(CC)c5ccccc5C/4(C)C)C3=O
#
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
 8TF  8TF  "2,4-bis[(E)-(1-ethyl-3,3-dimethyl-indol-2-ylidene)methyl]cyclobutane-1,3-dione"
  ligand  68  34  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8TF
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
 8TF  CAC  C  CH3   0  -0.659  16.0619  -3.6307  29.8933
 8TF  CAD  C  CH2   0  -0.341  15.6500  -3.1998  28.4925
 8TF  NAA  N  NT    0  -0.603  15.7798  -1.7805  28.2709
 8TF  CAE  C  CR6   0   0.408  14.7782  -0.8696  28.5472
 8TF  CAJ  C  CR16  0  -0.350  13.4964  -1.0981  29.0272
 8TF  CAI  C  CR16  0  -0.259  12.6662   0.0068  29.2110
 8TF  CAH  C  CR16  0  -0.274  13.1000   1.2943  28.9280
 8TF  CAG  C  CR16  0  -0.335  14.3966   1.5025  28.4511
 8TF  CAF  C  CR6   0   0.091  15.2257   0.4185  28.2684
 8TF  CAK  C  CT    0  -0.277  16.6516   0.3557  27.7757
 8TF  CAL  C  CH3   0  -0.628  16.7201   0.8328  26.3193
 8TF  CAM  C  CH3   0  -0.631  17.5587   1.2005  28.6740
 8TF  CAN  C  C     0   0.482  16.9488  -1.1431  27.8887
 8TF  CAO  C  C1    0  -0.360  18.1093  -1.7864  27.6750
 8TF  CAP  C  C     0  -0.613  19.3988  -1.1771  27.2574
 8TF  CBF  C  C     0   0.440  20.3388  -1.9710  26.3404
 8TF  OBH  O  O     0  -0.343  20.2169  -2.4381  25.2471
 8TF  CAQ  C  C     0   0.441  20.5784  -1.1154  28.2420
 8TF  OBG  O  O     0  -0.344  20.7261  -0.5950  29.3077
 8TF  CAR  C  C     0  -0.614  21.5014  -1.9460  27.3434
 8TF  CAS  C  C1    0  -0.357  22.8331  -1.4269  26.9498
 8TF  CAT  C  CR5   0   0.482  23.9852  -2.1186  26.8983
 8TF  CBC  C  CR5   0  -0.278  24.2277  -3.5987  27.2085
 8TF  CBD  C  CH3   0  -0.629  24.0143  -3.9098  28.6948
 8TF  CBE  C  CH3   0  -0.630  23.3858  -4.5233  26.3230
 8TF  CAX  C  CR56  0   0.091  25.6909  -3.7440  26.8619
 8TF  CAY  C  CR16  0  -0.335  26.5067  -4.8526  26.8983
 8TF  CAZ  C  CR16  0  -0.275  27.8457  -4.7246  26.5207
 8TF  CBA  C  CR16  0  -0.260  28.3342  -3.4915  26.1125
 8TF  CBB  C  CR16  0  -0.350  27.5174  -2.3623  26.0717
 8TF  CAW  C  CR56  0   0.408  26.1933  -2.5098  26.4595
 8TF  NAB  N  NR5   0  -0.604  25.1947  -1.5569  26.5261
 8TF  CAU  C  CH2   0  -0.341  25.3684  -0.1849  26.1149
 8TF  CAV  C  CH3   0  -0.659  25.0334   0.0494  24.6480
 8TF  H1   H  HCH3  0   0.235  15.9387  -4.7077  30.0064
 8TF  H2   H  HCH3  0   0.232  17.1061  -3.3888  30.0908
 8TF  H3   H  HCH3  0   0.232  15.4495  -3.1410  30.6508
 8TF  H4   H  HCH2  0   0.256  16.2420  -3.7237  27.7404
 8TF  H5   H  HCH2  0   0.261  14.6132  -3.4800  28.3018
 8TF  H6   H  HCR6  0   0.259  13.1403  -2.0924  29.2635
 8TF  H7   H  HCR6  0   0.250  11.6628  -0.1492  29.5865
 8TF  H8   H  HCR6  0   0.245  12.4374   2.1357  29.0812
 8TF  H9   H  HCR6  0   0.247  14.7433   2.5060  28.2320
 8TF  H10  H  HCH3  0   0.239  17.7337   0.7817  25.9226
 8TF  H11  H  HCH3  0   0.239  16.0756   0.2330  25.6768
 8TF  H12  H  HCH3  0   0.241  16.3931   1.8716  26.2528
 8TF  H13  H  HCH3  0   0.237  18.5938   1.1916  28.3367
 8TF  H14  H  HCH3  0   0.241  17.2210   2.2377  28.6655
 8TF  H15  H  HCH3  0   0.237  17.5354   0.8448  29.7039
 8TF  H16  H  H     0   0.251  18.1546  -2.8550  27.8528
 8TF  H17  H  H     0   0.348  19.2863  -0.1764  26.8204
 8TF  H18  H  H     0   0.352  21.5367  -2.9478  27.7925
 8TF  H19  H  H     0   0.251  22.8375  -0.3842  26.6537
 8TF  H20  H  HCH3  0   0.241  24.3103  -4.9394  28.9010
 8TF  H21  H  HCH3  0   0.239  24.6139  -3.2529  29.3248
 8TF  H22  H  HCH3  0   0.238  22.9713  -3.8039  28.9937
 8TF  H23  H  HCH3  0   0.241  23.6901  -5.5594  26.4782
 8TF  H24  H  HCH3  0   0.236  22.3227  -4.4588  26.5517
 8TF  H25  H  HCH3  0   0.238  23.5193  -4.2872  25.2673
 8TF  H26  H  HCR6  0   0.247  26.1184  -5.8146  27.2130
 8TF  H27  H  HCR6  0   0.245  28.4990  -5.5867  26.5412
 8TF  H28  H  HCR6  0   0.250  29.3709  -3.3986  25.8146
 8TF  H29  H  HCR6  0   0.260  27.9167  -1.4125  25.7405
 8TF  H30  H  HCH2  0   0.256  24.7541   0.4503  26.7552
 8TF  H31  H  HCH2  0   0.262  26.4007   0.1035  26.3155
 8TF  H32  H  HCH3  0   0.235  25.1757   1.0994  24.3929
 8TF  H33  H  HCH3  0   0.232  25.6771  -0.5449  23.9992
 8TF  H34  H  HCH3  0   0.232  23.9975  -0.2116  24.4319

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
 8TF  CAC  CAD  single    1.522  0.020  1.522
 8TF  CAD  NAA  single    1.442  0.020  1.442
 8TF  NAA  CAE  single    1.382  0.020  1.382
 8TF  NAA  CAN  single    1.385  0.020  1.385
 8TF  CAE  CAJ  aromatic  1.388  0.020  1.388
 8TF  CAE  CAF  aromatic  1.392  0.020  1.392
 8TF  CAJ  CAI  aromatic  1.394  0.020  1.394
 8TF  CAI  CAH  aromatic  1.388  0.020  1.388
 8TF  CAH  CAG  aromatic  1.397  0.020  1.397
 8TF  CAG  CAF  aromatic  1.377  0.020  1.377
 8TF  CAF  CAK  single    1.510  0.020  1.510
 8TF  CAK  CAL  single    1.534  0.020  1.534
 8TF  CAK  CAM  single    1.531  0.020  1.531
 8TF  CAK  CAN  single    1.532  0.020  1.532
 8TF  CAN  CAO  double    1.344  0.020  1.344
 8TF  CAO  CAP  single    1.486  0.020  1.486
 8TF  CAP  CBF  single    1.534  0.020  1.534
 8TF  CAP  CAQ  single    1.538  0.020  1.538
 8TF  CBF  OBH  double    1.195  0.020  1.195
 8TF  CBF  CAR  single    1.536  0.020  1.536
 8TF  CAQ  OBG  double    1.195  0.020  1.195
 8TF  CAQ  CAR  single    1.533  0.020  1.533
 8TF  CAR  CAS  single    1.482  0.020  1.482
 8TF  CAS  CAT  double    1.345  0.020  1.345
 8TF  CAT  CBC  single    1.532  0.020  1.532
 8TF  CAT  NAB  single    1.385  0.020  1.385
 8TF  CBC  CBD  single    1.533  0.020  1.533
 8TF  CBC  CBE  single    1.532  0.020  1.532
 8TF  CBC  CAX  single    1.511  0.020  1.511
 8TF  CAX  CAY  aromatic  1.377  0.020  1.377
 8TF  CAX  CAW  aromatic  1.392  0.020  1.392
 8TF  CAY  CAZ  aromatic  1.397  0.020  1.397
 8TF  CAZ  CBA  aromatic  1.388  0.020  1.388
 8TF  CBA  CBB  aromatic  1.394  0.020  1.394
 8TF  CBB  CAW  aromatic  1.388  0.020  1.388
 8TF  CAW  NAB  single    1.382  0.020  1.382
 8TF  NAB  CAU  single    1.443  0.020  1.443
 8TF  CAU  CAV  single    1.523  0.020  1.523
 8TF  CAC  H1   single    0.970  0.020  1.090
 8TF  CAC  H2   single    0.970  0.020  1.090
 8TF  CAC  H3   single    0.970  0.020  1.090
 8TF  CAD  H4   single    0.970  0.020  1.090
 8TF  CAD  H5   single    0.970  0.020  1.090
 8TF  CAJ  H6   single    0.930  0.020  1.080
 8TF  CAI  H7   single    0.930  0.020  1.080
 8TF  CAH  H8   single    0.930  0.020  1.080
 8TF  CAG  H9   single    0.930  0.020  1.080
 8TF  CAL  H10  single    0.970  0.020  1.090
 8TF  CAL  H11  single    0.970  0.020  1.090
 8TF  CAL  H12  single    0.970  0.020  1.090
 8TF  CAM  H13  single    0.970  0.020  1.090
 8TF  CAM  H14  single    0.970  0.020  1.090
 8TF  CAM  H15  single    0.970  0.020  1.090
 8TF  CAO  H16  single    0.930  0.020  1.080
 8TF  CAP  H17  single    0.970  0.020  1.090
 8TF  CAR  H18  single    0.970  0.020  1.090
 8TF  CAS  H19  single    0.930  0.020  1.080
 8TF  CBD  H20  single    0.970  0.020  1.090
 8TF  CBD  H21  single    0.970  0.020  1.090
 8TF  CBD  H22  single    0.970  0.020  1.090
 8TF  CBE  H23  single    0.970  0.020  1.090
 8TF  CBE  H24  single    0.970  0.020  1.090
 8TF  CBE  H25  single    0.970  0.020  1.090
 8TF  CAY  H26  single    0.930  0.020  1.080
 8TF  CAZ  H27  single    0.930  0.020  1.080
 8TF  CBA  H28  single    0.930  0.020  1.080
 8TF  CBB  H29  single    0.930  0.020  1.080
 8TF  CAU  H30  single    0.970  0.020  1.090
 8TF  CAU  H31  single    0.970  0.020  1.090
 8TF  CAV  H32  single    0.970  0.020  1.090
 8TF  CAV  H33  single    0.970  0.020  1.090
 8TF  CAV  H34  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
 8TF  H3   CAC  H2   108.22  3.000
 8TF  H3   CAC  H1   107.95  3.000
 8TF  H2   CAC  H1   107.99  3.000
 8TF  H3   CAC  CAD  111.11  3.000
 8TF  H2   CAC  CAD  111.29  3.000
 8TF  H1   CAC  CAD  110.16  3.000
 8TF  H5   CAD  H4   105.78  3.000
 8TF  H5   CAD  NAA  108.15  3.000
 8TF  H4   CAD  NAA  108.52  3.000
 8TF  H5   CAD  CAC  110.20  3.000
 8TF  H4   CAD  CAC  110.58  3.000
 8TF  NAA  CAD  CAC  113.30  3.000
 8TF  CAN  NAA  CAE  111.32  3.000
 8TF  CAN  NAA  CAD  124.83  3.000
 8TF  CAE  NAA  CAD  123.55  3.000
 8TF  CAF  CAE  CAJ  121.24  3.000
 8TF  CAF  CAE  NAA  109.69  3.000
 8TF  CAJ  CAE  NAA  129.07  3.000
 8TF  H6   CAJ  CAI  120.22  3.000
 8TF  H6   CAJ  CAE  122.05  3.000
 8TF  CAI  CAJ  CAE  117.72  3.000
 8TF  H7   CAI  CAH  119.61  3.000
 8TF  H7   CAI  CAJ  118.91  3.000
 8TF  CAH  CAI  CAJ  121.48  3.000
 8TF  H8   CAH  CAG  120.05  3.000
 8TF  H8   CAH  CAI  120.08  3.000
 8TF  CAG  CAH  CAI  119.87  3.000
 8TF  H9   CAG  CAF  120.63  3.000
 8TF  H9   CAG  CAH  120.24  3.000
 8TF  CAF  CAG  CAH  119.13  3.000
 8TF  CAK  CAF  CAG  130.14  3.000
 8TF  CAK  CAF  CAE  109.30  3.000
 8TF  CAG  CAF  CAE  120.56  3.000
 8TF  CAN  CAK  CAM  112.43  3.000
 8TF  CAN  CAK  CAL  111.45  3.000
 8TF  CAM  CAK  CAL  111.04  3.000
 8TF  CAN  CAK  CAF  101.53  3.000
 8TF  CAM  CAK  CAF  110.19  3.000
 8TF  CAL  CAK  CAF  109.82  3.000
 8TF  H12  CAL  H11  108.11  3.000
 8TF  H12  CAL  H10  107.54  3.000
 8TF  H11  CAL  H10  108.04  3.000
 8TF  H12  CAL  CAK  109.91  3.000
 8TF  H11  CAL  CAK  111.22  3.000
 8TF  H10  CAL  CAK  111.88  3.000
 8TF  H15  CAM  H14  108.13  3.000
 8TF  H15  CAM  H13  108.08  3.000
 8TF  H14  CAM  H13  107.43  3.000
 8TF  H15  CAM  CAK  111.21  3.000
 8TF  H14  CAM  CAK  109.68  3.000
 8TF  H13  CAM  CAK  112.15  3.000
 8TF  CAO  CAN  CAK  128.61  3.000
 8TF  CAO  CAN  NAA  123.52  3.000
 8TF  CAK  CAN  NAA  107.87  3.000
 8TF  H16  CAO  CAP  114.45  3.000
 8TF  H16  CAO  CAN  118.80  3.000
 8TF  CAP  CAO  CAN  126.70  3.000
 8TF  H17  CAP  CAQ  107.28  3.000
 8TF  H17  CAP  CBF  107.25  3.000
 8TF  CAQ  CAP  CBF   86.18  3.000
 8TF  H17  CAP  CAO  113.37  3.000
 8TF  CAQ  CAP  CAO  120.14  3.000
 8TF  CBF  CAP  CAO  119.16  3.000
 8TF  CAR  CBF  OBH  132.93  3.000
 8TF  CAR  CBF  CAP   93.73  3.000
 8TF  OBH  CBF  CAP  133.34  3.000
 8TF  CAR  CAQ  OBG  133.18  3.000
 8TF  CAR  CAQ  CAP   93.72  3.000
 8TF  OBG  CAQ  CAP  133.09  3.000
 8TF  H18  CAR  CAS  113.51  3.000
 8TF  H18  CAR  CAQ  105.89  3.000
 8TF  CAS  CAR  CAQ  120.46  3.000
 8TF  H18  CAR  CBF  106.06  3.000
 8TF  CAS  CAR  CBF  120.82  3.000
 8TF  CAQ  CAR  CBF   86.32  3.000
 8TF  H19  CAS  CAT  118.74  3.000
 8TF  H19  CAS  CAR  114.39  3.000
 8TF  CAT  CAS  CAR  126.85  3.000
 8TF  NAB  CAT  CBC  107.95  3.000
 8TF  NAB  CAT  CAS  123.37  3.000
 8TF  CBC  CAT  CAS  128.68  3.000
 8TF  CAX  CBC  CBE  109.97  3.000
 8TF  CAX  CBC  CBD  109.74  3.000
 8TF  CBE  CBC  CBD  111.18  3.000
 8TF  CAX  CBC  CAT  101.52  3.000
 8TF  CBE  CBC  CAT  112.27  3.000
 8TF  CBD  CBC  CAT  111.74  3.000
 8TF  H22  CBD  H21  108.01  3.000
 8TF  H22  CBD  H20  107.42  3.000
 8TF  H21  CBD  H20  108.08  3.000
 8TF  H22  CBD  CBC  112.29  3.000
 8TF  H21  CBD  CBC  111.19  3.000
 8TF  H20  CBD  CBC  109.69  3.000
 8TF  H25  CBE  H24  108.06  3.000
 8TF  H25  CBE  H23  108.02  3.000
 8TF  H24  CBE  H23  107.37  3.000
 8TF  H25  CBE  CBC  111.21  3.000
 8TF  H24  CBE  CBC  112.28  3.000
 8TF  H23  CBE  CBC  109.73  3.000
 8TF  CAW  CAX  CAY  120.51  3.000
 8TF  CAW  CAX  CBC  109.31  3.000
 8TF  CAY  CAX  CBC  130.18  3.000
 8TF  H26  CAY  CAZ  120.20  3.000
 8TF  H26  CAY  CAX  120.66  3.000
 8TF  CAZ  CAY  CAX  119.14  3.000
 8TF  H27  CAZ  CBA  120.07  3.000
 8TF  H27  CAZ  CAY  120.04  3.000
 8TF  CBA  CAZ  CAY  119.88  3.000
 8TF  H28  CBA  CBB  118.91  3.000
 8TF  H28  CBA  CAZ  119.62  3.000
 8TF  CBB  CBA  CAZ  121.47  3.000
 8TF  H29  CBB  CAW  122.06  3.000
 8TF  H29  CBB  CBA  120.24  3.000
 8TF  CAW  CBB  CBA  117.69  3.000
 8TF  NAB  CAW  CBB  129.03  3.000
 8TF  NAB  CAW  CAX  109.67  3.000
 8TF  CBB  CAW  CAX  121.30  3.000
 8TF  CAU  NAB  CAW  123.71  3.000
 8TF  CAU  NAB  CAT  124.58  3.000
 8TF  CAW  NAB  CAT  111.38  3.000
 8TF  H31  CAU  H30  105.72  3.000
 8TF  H31  CAU  CAV  110.17  3.000
 8TF  H30  CAU  CAV  110.60  3.000
 8TF  H31  CAU  NAB  108.24  3.000
 8TF  H30  CAU  NAB  108.58  3.000
 8TF  CAV  CAU  NAB  113.23  3.000
 8TF  H34  CAV  H33  108.22  3.000
 8TF  H34  CAV  H32  107.96  3.000
 8TF  H33  CAV  H32  107.99  3.000
 8TF  H34  CAV  CAU  111.30  3.000
 8TF  H33  CAV  CAU  111.07  3.000
 8TF  H32  CAV  CAU  110.18  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
 8TF  CONST_01  CAH  CAI  CAJ  CAE     0.00   0.0  0
 8TF  CONST_02  CAH  CAG  CAF  CAE     0.00   0.0  0
 8TF  CONST_03  CAG  CAF  CAE  CAJ     0.00   0.0  0
 8TF  CONST_04  CAG  CAH  CAI  CAJ     0.00   0.0  0
 8TF  CONST_05  CAF  CAE  CAJ  CAI     0.00   0.0  0
 8TF  CONST_06  CAF  CAG  CAH  CAI     0.00   0.0  0
 8TF  CONST_07  CBA  CAZ  CAY  CAX     0.00   0.0  0
 8TF  CONST_08  CBA  CBB  CAW  CAX     0.00   0.0  0
 8TF  CONST_09  CBB  CAW  CAX  CAY     0.00   0.0  0
 8TF  CONST_10  CBB  CBA  CAZ  CAY     0.00   0.0  0
 8TF  CONST_11  CAW  CAX  CAY  CAZ     0.00   0.0  0
 8TF  CONST_12  CAW  CBB  CBA  CAZ     0.00   0.0  0
 8TF  CONST_13  H6   CAJ  CAE  NAA     0.00   0.0  0
 8TF  CONST_14  H7   CAI  CAJ  CAE   180.00   0.0  0
 8TF  CONST_15  H9   CAG  CAF  CAE   180.00   0.0  0
 8TF  CONST_16  H8   CAH  CAI  CAJ   180.00   0.0  0
 8TF  CONST_17  H9   CAG  CAH  CAI   180.00   0.0  0
 8TF  CONST_18  H6   CAJ  CAI  CAH   180.00   0.0  0
 8TF  CONST_19  H7   CAI  CAH  CAG   180.00   0.0  0
 8TF  CONST_20  H6   CAJ  CAE  CAF   180.00   0.0  0
 8TF  CONST_21  H8   CAH  CAG  CAF   180.00   0.0  0
 8TF  CONST_22  H9   CAG  CAF  CAK     0.00   0.0  0
 8TF  CONST_23  H26  CAY  CAX  CBC     0.00   0.0  0
 8TF  CONST_24  H27  CAZ  CAY  CAX   180.00   0.0  0
 8TF  CONST_25  H29  CBB  CAW  CAX   180.00   0.0  0
 8TF  CONST_26  H28  CBA  CAZ  CAY   180.00   0.0  0
 8TF  CONST_27  H29  CBB  CBA  CAZ   180.00   0.0  0
 8TF  CONST_28  H26  CAY  CAZ  CBA   180.00   0.0  0
 8TF  CONST_29  H27  CAZ  CBA  CBB   180.00   0.0  0
 8TF  CONST_30  H26  CAY  CAX  CAW   180.00   0.0  0
 8TF  CONST_31  H28  CBA  CBB  CAW   180.00   0.0  0
 8TF  CONST_32  H29  CBB  CAW  NAB     0.00   0.0  0
 8TF  Var_01    CAF  CAK  CAN  NAA     4.95  30.0  1
 8TF  Var_02    CAK  CAN  NAA  CAE    -5.71  30.0  1
 8TF  Var_03    CAN  CAK  CAF  CAE    -2.68  30.0  1
 8TF  Var_04    CAN  NAA  CAE  CAJ  -176.06  30.0  1
 8TF  Var_05    CAN  CAK  CAF  CAG   177.54  30.0  1
 8TF  Var_06    CAN  NAA  CAE  CAF     4.01  30.0  1
 8TF  Var_07    CAY  CAX  CBC  CAT  -178.47  30.0  1
 8TF  Var_08    CAW  CAX  CBC  CAT     1.68  30.0  1
 8TF  Var_09    CAX  CAW  NAB  CAT    -3.27  30.0  1
 8TF  Var_10    CBB  CAW  NAB  CAT   176.94  30.0  1
 8TF  Var_11    CAW  NAB  CAT  CBC     4.33  30.0  1
 8TF  Var_12    NAB  CAT  CBC  CAX    -3.54  30.0  1
 8TF  Var_13    CAP  CAO  CAN  NAA   179.62   0.0  2
 8TF  Var_14    CAP  CAO  CAN  CAK    -0.63   0.0  2
 8TF  Var_15    CBC  CAT  CAS  CAR     0.77   0.0  2
 8TF  Var_16    NAB  CAT  CAS  CAR  -179.61   0.0  2
 8TF  Var_17    CAJ  CAE  NAA  CAD    -2.08  30.0  1
 8TF  Var_18    CAF  CAE  NAA  CAD   177.99  30.0  1
 8TF  Var_19    CAK  CAN  NAA  CAD  -179.60  30.0  1
 8TF  Var_20    CAL  CAK  CAN  NAA  -111.91  30.0  1
 8TF  Var_21    CAM  CAK  CAN  NAA   122.68  30.0  1
 8TF  Var_22    CAO  CAN  NAA  CAE   174.09  30.0  1
 8TF  Var_23    CAL  CAK  CAF  CAE   115.36  30.0  1
 8TF  Var_24    CAM  CAK  CAF  CAE  -122.02  30.0  1
 8TF  Var_25    CAL  CAK  CAF  CAG   -64.42  30.0  1
 8TF  Var_26    CAM  CAK  CAF  CAG    58.20  30.0  1
 8TF  Var_27    CAO  CAN  CAK  CAF  -174.83  30.0  1
 8TF  Var_28    CAX  CBC  CAT  CAS   176.12  30.0  1
 8TF  Var_29    CAW  NAB  CAT  CAS  -175.35  30.0  1
 8TF  Var_30    CAU  NAB  CAT  CBC   177.90  30.0  1
 8TF  Var_31    NAB  CAT  CBC  CBD   113.35  30.0  1
 8TF  Var_32    CAY  CAX  CBC  CBD    63.19  30.0  1
 8TF  Var_33    CAW  CAX  CBC  CBD  -116.66  30.0  1
 8TF  Var_34    NAB  CAT  CBC  CBE  -120.94  30.0  1
 8TF  Var_35    CAY  CAX  CBC  CBE   -59.42  30.0  1
 8TF  Var_36    CAW  CAX  CBC  CBE   120.73  30.0  1
 8TF  Var_37    CAU  NAB  CAW  CAX  -176.91  30.0  1
 8TF  Var_38    CAU  NAB  CAW  CBB     3.31  30.0  1
 8TF  Var_39    CAE  NAA  CAD  CAC   -88.51  30.0  3
 8TF  Var_40    CAN  NAA  CAD  CAC    84.66  30.0  3
 8TF  Var_41    CAO  CAN  NAA  CAD     0.19  30.0  1
 8TF  Var_42    CAO  CAN  CAK  CAL    68.31  30.0  1
 8TF  Var_43    CAO  CAN  CAK  CAM   -57.11  30.0  1
 8TF  Var_44    CBD  CBC  CAT  CAS   -66.99  30.0  1
 8TF  Var_45    CBE  CBC  CAT  CAS    58.72  30.0  1
 8TF  Var_46    CAU  NAB  CAT  CAS    -1.79  30.0  1
 8TF  Var_47    CAV  CAU  NAB  CAT   -82.82  30.0  3
 8TF  Var_48    CAV  CAU  NAB  CAW    89.98  30.0  3
 8TF  Var_49    H16  CAO  CAN  NAA    -2.95   0.0  2
 8TF  Var_50    H16  CAO  CAN  CAK   176.81   0.0  2
 8TF  Var_51    H19  CAS  CAT  CBC  -177.44   0.0  2
 8TF  Var_52    H19  CAS  CAT  NAB     2.17   0.0  2
 8TF  Var_53    H4   CAD  NAA  CAE   148.26  30.0  2
 8TF  Var_54    H5   CAD  NAA  CAE    33.96  30.0  2
 8TF  Var_55    H10  CAL  CAK  CAF  -178.83  30.0  3
 8TF  Var_56    H11  CAL  CAK  CAF   -57.91  30.0  3
 8TF  Var_57    H12  CAL  CAK  CAF    61.78  30.0  3
 8TF  Var_58    H13  CAM  CAK  CAF  -179.01  30.0  3
 8TF  Var_59    H14  CAM  CAK  CAF   -59.73  30.0  3
 8TF  Var_60    H15  CAM  CAK  CAF    59.83  30.0  3
 8TF  Var_61    H4   CAD  NAA  CAN   -38.57  30.0  2
 8TF  Var_62    H5   CAD  NAA  CAN  -152.87  30.0  2
 8TF  Var_63    H10  CAL  CAK  CAN   -67.13  30.0  3
 8TF  Var_64    H11  CAL  CAK  CAN    53.79  30.0  3
 8TF  Var_65    H12  CAL  CAK  CAN   173.48  30.0  3
 8TF  Var_66    H13  CAM  CAK  CAN    68.53  30.0  3
 8TF  Var_67    H14  CAM  CAK  CAN  -172.20  30.0  3
 8TF  Var_68    H15  CAM  CAK  CAN   -52.64  30.0  3
 8TF  Var_69    H20  CBD  CBC  CAT  -173.23  30.0  3
 8TF  Var_70    H21  CBD  CBC  CAT   -53.75  30.0  3
 8TF  Var_71    H22  CBD  CBC  CAT    67.40  30.0  3
 8TF  Var_72    H23  CBE  CBC  CAT   172.12  30.0  3
 8TF  Var_73    H24  CBE  CBC  CAT   -68.57  30.0  3
 8TF  Var_74    H25  CBE  CBC  CAT    52.66  30.0  3
 8TF  Var_75    H30  CAU  NAB  CAT    40.42  30.0  3
 8TF  Var_76    H31  CAU  NAB  CAT   154.74  30.0  3
 8TF  Var_77    H20  CBD  CBC  CAX   -61.42  30.0  3
 8TF  Var_78    H21  CBD  CBC  CAX    58.06  30.0  3
 8TF  Var_79    H22  CBD  CBC  CAX   179.21  30.0  3
 8TF  Var_80    H23  CBE  CBC  CAX    59.87  30.0  3
 8TF  Var_81    H24  CBE  CBC  CAX   179.19  30.0  3
 8TF  Var_82    H25  CBE  CBC  CAX   -59.58  30.0  3
 8TF  Var_83    H30  CAU  NAB  CAW  -146.78  30.0  3
 8TF  Var_84    H31  CAU  NAB  CAW   -32.46  30.0  3
 8TF  Var_85    H1   CAC  CAD  NAA   179.68  30.0  3
 8TF  Var_86    H2   CAC  CAD  NAA   -60.57  30.0  3
 8TF  Var_87    H3   CAC  CAD  NAA    60.10  30.0  3
 8TF  Var_88    H13  CAM  CAK  CAL   -57.11  30.0  3
 8TF  Var_89    H14  CAM  CAK  CAL    62.17  30.0  3
 8TF  Var_90    H15  CAM  CAK  CAL  -178.27  30.0  3
 8TF  Var_91    H10  CAL  CAK  CAM    59.06  30.0  3
 8TF  Var_92    H11  CAL  CAK  CAM   179.98  30.0  3
 8TF  Var_93    H12  CAL  CAK  CAM   -60.34  30.0  3
 8TF  Var_94    H23  CBE  CBC  CBD   -61.87  30.0  3
 8TF  Var_95    H24  CBE  CBC  CBD    57.44  30.0  3
 8TF  Var_96    H25  CBE  CBC  CBD   178.67  30.0  3
 8TF  Var_97    H20  CBD  CBC  CBE    60.46  30.0  3
 8TF  Var_98    H21  CBD  CBC  CBE   179.94  30.0  3
 8TF  Var_99    H22  CBD  CBC  CBE   -58.91  30.0  3
 8TF  Var_100   H32  CAV  CAU  NAB   179.67  30.0  3
 8TF  Var_101   H33  CAV  CAU  NAB   -60.71  30.0  3
 8TF  Var_102   H34  CAV  CAU  NAB    59.94  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
 8TF  chir_01  CAP  CAO  CBF  CAQ  positiv
 8TF  chir_02  CAR  CBF  CAQ  CAS  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
 8TF  plan-1  CAR  0.020
 8TF  plan-1  CAS  0.020
 8TF  plan-1  CAT  0.020
 8TF  plan-1  CBC  0.020
 8TF  plan-1  NAB  0.020
 8TF  plan-1  H19  0.020
 8TF  plan-2  NAA  0.020
 8TF  plan-2  CAE  0.020
 8TF  plan-2  CAJ  0.020
 8TF  plan-2  CAI  0.020
 8TF  plan-2  CAH  0.020
 8TF  plan-2  CAG  0.020
 8TF  plan-2  CAF  0.020
 8TF  plan-2  CAK  0.020
 8TF  plan-2  H6   0.020
 8TF  plan-2  H7   0.020
 8TF  plan-2  H8   0.020
 8TF  plan-2  H9   0.020
 8TF  plan-3  CBC  0.020
 8TF  plan-3  CAX  0.020
 8TF  plan-3  CAY  0.020
 8TF  plan-3  CAZ  0.020
 8TF  plan-3  CBA  0.020
 8TF  plan-3  CBB  0.020
 8TF  plan-3  CAW  0.020
 8TF  plan-3  NAB  0.020
 8TF  plan-3  H26  0.020
 8TF  plan-3  H27  0.020
 8TF  plan-3  H28  0.020
 8TF  plan-3  H29  0.020
 8TF  plan-4  CAP  0.020
 8TF  plan-4  CBF  0.020
 8TF  plan-4  OBH  0.020
 8TF  plan-4  CAR  0.020
 8TF  plan-5  CAP  0.020
 8TF  plan-5  CAQ  0.020
 8TF  plan-5  OBG  0.020
 8TF  plan-5  CAR  0.020
 8TF  plan-6  CAD  0.020
 8TF  plan-6  NAA  0.020
 8TF  plan-6  CAE  0.020
 8TF  plan-6  CAN  0.020
 8TF  plan-7  CAT  0.020
 8TF  plan-7  CAW  0.020
 8TF  plan-7  NAB  0.020
 8TF  plan-7  CAU  0.020
 8TF  plan-8  NAA  0.020
 8TF  plan-8  CAK  0.020
 8TF  plan-8  CAN  0.020
 8TF  plan-8  CAO  0.020
 8TF  plan-8  CAP  0.020
 8TF  plan-8  H16  0.020

