# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 20:43:10 2021
#   Inital geometry file: a 191 line input string
#   Ligand name: Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC[S](=O)(=O)c2ccccc2)Cc3ccccc3)OCc4ccccc4
#
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
 TM8  TM8  Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide  ligand  75  41  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TM8
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
 TM8  N    N  NH1   0  -0.653  -2.2448  -5.4059  -12.1245
 TM8  CA   C  CH1   0  -0.237  -0.8765  -5.8417  -12.2617
 TM8  C    C  C     0   0.598  -0.5303  -5.8371  -13.7519
 TM8  O    O  O     0  -0.484  -0.6153  -6.8388  -14.4437
 TM8  CB   C  CH2   0  -0.522  -0.6536  -7.2111  -11.6172
 TM8  CG   C  CR6   0   0.140  -0.9706  -7.1652  -10.1496
 TM8  CD1  C  CR16  0  -0.300  -0.0060  -6.7559   -9.2316
 TM8  CD2  C  CR16  0  -0.303  -2.2450  -7.4741   -9.6810
 TM8  CE1  C  CR16  0  -0.241  -0.3038  -6.6604   -7.8795
 TM8  CE2  C  CR16  0  -0.238  -2.5499  -7.3753   -8.3298
 TM8  CZ   C  CR16  0  -0.272  -1.5797  -6.9680   -7.4241
 TM8  CAA  C  CR16  0  -0.306  -6.7122  -2.3557  -11.2036
 TM8  CAB  C  CR16  0  -0.240  -8.0955  -2.4587  -11.2905
 TM8  CAC  C  CR16  0  -0.263  -8.7456  -3.5485  -10.7300
 TM8  CAD  C  CR16  0  -0.243  -8.0089  -4.5318  -10.0786
 TM8  CAE  C  CR16  0  -0.279  -6.6295  -4.4234   -9.9906
 TM8  CAF  C  CR6   0   0.085  -5.9683  -3.3335  -10.5538
 TM8  CAG  C  CH2   0  -0.246  -4.4757  -3.2301  -10.4670
 TM8  CAI  C  C     0   0.784  -2.6074  -4.3507  -11.3672
 TM8  CAP  C  CH1   0  -0.089  -0.0553  -4.3238  -15.6340
 TM8  CAQ  C  CH2   0  -0.435   1.3900  -4.4543  -16.1223
 TM8  CAR  C  CH2   0  -0.624   2.3529  -3.5534  -15.3623
 TM8  CAT  C  CH2   0  -0.559  -0.6664  -2.9476  -15.9161
 TM8  CAV  C  CR6   0   0.162  -2.0995  -2.8684  -15.4676
 TM8  CBB  C  CR16  0  -0.324  -2.4525  -2.1341  -14.3396
 TM8  CBC  C  CR16  0  -0.233  -3.7675  -2.0985  -13.8955
 TM8  CBD  C  CR16  0  -0.262  -4.7510  -2.8049  -14.5712
 TM8  CBE  C  CR16  0  -0.240  -4.4116  -3.5358  -15.7031
 TM8  CBF  C  CR16  0  -0.302  -3.0972  -3.5638  -16.1476
 TM8  CBH  C  CR6   0  -0.165   4.9950  -2.7422  -14.8981
 TM8  CBK  C  CR16  0  -0.233   5.4746  -3.1804  -13.6709
 TM8  CBL  C  CR16  0  -0.242   6.2104  -2.3034  -12.8884
 TM8  CBM  C  CR16  0  -0.234   6.4591  -1.0119  -13.3350
 TM8  CBN  C  CR16  0  -0.242   5.9732  -0.5879  -14.5654
 TM8  CBO  C  CR16  0  -0.233   5.2360  -1.4543  -15.3584
 TM8  NAN  N  NH1   0  -0.638  -0.1805  -4.6303  -14.2236
 TM8  OAH  O  O2    0  -0.475  -3.9370  -4.2712  -11.2840
 TM8  OAK  O  O     0  -0.513  -1.8437  -3.5735  -10.8344
 TM8  OBI  O  OS    0  -0.670   4.1535  -3.4420  -17.2936
 TM8  OBJ  O  OS    0  -0.669   4.3986  -5.2234  -15.5374
 TM8  SBG  S  S     0   1.215   4.0368  -3.8521  -15.8947
 TM8  H1   H  HNH1  0   0.400  -2.9700  -5.9912  -12.5099
 TM8  H2   H  HCH1  0   0.294  -0.2514  -5.1080  -11.7493
 TM8  H3   H  HCH2  0   0.260  -1.2699  -7.9589  -12.1202
 TM8  H4   H  HCH2  0   0.263   0.3879  -7.5022  -11.7712
 TM8  H5   H  HCR6  0   0.245   0.9909  -6.5092   -9.5794
 TM8  H6   H  HCR6  0   0.244  -3.0074  -7.8020  -10.3775
 TM8  H7   H  HCR6  0   0.252   0.4616  -6.3478   -7.1802
 TM8  H8   H  HCR6  0   0.251  -3.5461  -7.6214   -7.9849
 TM8  H9   H  HCR6  0   0.252  -1.8137  -6.8955   -6.3697
 TM8  H11  H  HCR6  0   0.260  -8.6612  -1.6879  -11.7974
 TM8  H12  H  HCR6  0   0.259  -9.8226  -3.6327  -10.7970
 TM8  H13  H  HCR6  0   0.259  -8.5116  -5.3820   -9.6364
 TM8  H14  H  HCR6  0   0.250  -6.0634  -5.1914   -9.4764
 TM8  H15  H  HCH2  0   0.246  -4.1351  -2.2525  -10.8141
 TM8  H16  H  HCH2  0   0.252  -4.1371  -3.3568   -9.4354
 TM8  H17  H  HCH1  0   0.276  -0.6356  -5.0695  -16.1810
 TM8  H18  H  HCH2  0   0.264   1.4190  -4.2230  -17.1888
 TM8  H19  H  HCH2  0   0.269   1.6919  -5.4970  -16.0077
 TM8  H20  H  HCH2  0   0.302   2.3261  -3.7451  -14.2878
 TM8  H21  H  HCH2  0   0.307   2.1615  -2.4923  -15.5307
 TM8  H22  H  HCH2  0   0.269  -0.5870  -2.7604  -16.9897
 TM8  H23  H  HCH2  0   0.262  -0.0870  -2.1644  -15.4189
 TM8  H24  H  HCR6  0   0.249  -1.6920  -1.5788  -13.8025
 TM8  H25  H  HCR6  0   0.246  -4.0198  -1.5127  -13.0209
 TM8  H26  H  HCR6  0   0.246  -5.7753  -2.7834  -14.2213
 TM8  H27  H  HCR6  0   0.253  -5.1729  -4.0849  -16.2423
 TM8  H28  H  HCR6  0   0.247  -2.8452  -4.1336  -17.0350
 TM8  H29  H  HCR6  0   0.285   5.2850  -4.1880  -13.3262
 TM8  H30  H  HCR6  0   0.275   6.5933  -2.6314  -11.9317
 TM8  H31  H  HCR6  0   0.275   7.0369  -0.3329  -12.7222
 TM8  H32  H  HCR6  0   0.275   6.1709   0.4178  -14.9106
 TM8  H33  H  HCR6  0   0.285   4.8606  -1.1271  -16.3185
 TM8  H34  H  HNH1  0   0.402  -0.1799  -3.8589  -13.5743
 TM8  H10  H  HCR6  0   0.256  -6.2105  -1.5017  -11.6431

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
 TM8  OBI  SBG  double    1.462  0.020  1.462
 TM8  OBJ  SBG  double    1.463  0.020  1.463
 TM8  SBG  CBH  single    1.773  0.020  1.773
 TM8  SBG  CAR  single    1.791  0.020  1.791
 TM8  CBO  CBN  aromatic  1.387  0.020  1.387
 TM8  CBO  CBH  aromatic  1.389  0.020  1.389
 TM8  CBF  CBE  aromatic  1.388  0.020  1.388
 TM8  CBF  CAV  aromatic  1.393  0.020  1.393
 TM8  CBE  CBD  aromatic  1.389  0.020  1.389
 TM8  CBN  CBM  aromatic  1.389  0.020  1.389
 TM8  CBH  CBK  aromatic  1.389  0.020  1.389
 TM8  CAQ  CAR  single    1.522  0.020  1.522
 TM8  CAQ  CAP  single    1.531  0.020  1.531
 TM8  CAT  CAV  single    1.504  0.020  1.504
 TM8  CAT  CAP  single    1.532  0.020  1.532
 TM8  CAV  CBB  aromatic  1.392  0.020  1.392
 TM8  CAP  NAN  single    1.449  0.020  1.449
 TM8  CBM  CBL  aromatic  1.389  0.020  1.389
 TM8  CBK  CBL  aromatic  1.387  0.020  1.387
 TM8  CBD  CBC  aromatic  1.387  0.020  1.387
 TM8  CBB  CBC  aromatic  1.388  0.020  1.388
 TM8  O    C    double    1.220  0.020  1.220
 TM8  NAN  C    single    1.342  0.020  1.342
 TM8  C    CA   single    1.530  0.020  1.530
 TM8  CAB  CAA  aromatic  1.390  0.020  1.390
 TM8  CAB  CAC  aromatic  1.387  0.020  1.387
 TM8  CAA  CAF  aromatic  1.390  0.020  1.390
 TM8  CA   N    single    1.443  0.020  1.443
 TM8  CA   CB   single    1.530  0.020  1.530
 TM8  N    CAI  single    1.348  0.020  1.348
 TM8  CAC  CAD  aromatic  1.391  0.020  1.391
 TM8  OAK  CAI  double    1.213  0.020  1.213
 TM8  CAI  OAH  single    1.335  0.020  1.335
 TM8  CB   CG   single    1.502  0.020  1.502
 TM8  CAF  CAG  single    1.499  0.020  1.499
 TM8  CAF  CAE  aromatic  1.394  0.020  1.394
 TM8  CAG  OAH  single    1.429  0.020  1.429
 TM8  CAD  CAE  aromatic  1.386  0.020  1.386
 TM8  CG   CD2  aromatic  1.393  0.020  1.393
 TM8  CG   CD1  aromatic  1.393  0.020  1.393
 TM8  CD2  CE2  aromatic  1.389  0.020  1.389
 TM8  CD1  CE1  aromatic  1.388  0.020  1.388
 TM8  CE2  CZ   aromatic  1.388  0.020  1.388
 TM8  CE1  CZ   aromatic  1.389  0.020  1.389
 TM8  N    H1   single    0.860  0.020  1.020
 TM8  CA   H2   single    0.970  0.020  1.090
 TM8  CB   H3   single    0.970  0.020  1.090
 TM8  CB   H4   single    0.970  0.020  1.090
 TM8  CD1  H5   single    0.930  0.020  1.080
 TM8  CD2  H6   single    0.930  0.020  1.080
 TM8  CE1  H7   single    0.930  0.020  1.080
 TM8  CE2  H8   single    0.930  0.020  1.080
 TM8  CZ   H9   single    0.930  0.020  1.080
 TM8  CAA  H10  single    0.930  0.020  1.080
 TM8  CAB  H11  single    0.930  0.020  1.080
 TM8  CAC  H12  single    0.930  0.020  1.080
 TM8  CAD  H13  single    0.930  0.020  1.080
 TM8  CAE  H14  single    0.930  0.020  1.080
 TM8  CAG  H15  single    0.970  0.020  1.090
 TM8  CAG  H16  single    0.970  0.020  1.090
 TM8  CAP  H17  single    0.970  0.020  1.090
 TM8  CAQ  H18  single    0.970  0.020  1.090
 TM8  CAQ  H19  single    0.970  0.020  1.090
 TM8  CAR  H20  single    0.970  0.020  1.090
 TM8  CAR  H21  single    0.970  0.020  1.090
 TM8  CAT  H22  single    0.970  0.020  1.090
 TM8  CAT  H23  single    0.970  0.020  1.090
 TM8  CBB  H24  single    0.930  0.020  1.080
 TM8  CBC  H25  single    0.930  0.020  1.080
 TM8  CBD  H26  single    0.930  0.020  1.080
 TM8  CBE  H27  single    0.930  0.020  1.080
 TM8  CBF  H28  single    0.930  0.020  1.080
 TM8  CBK  H29  single    0.930  0.020  1.080
 TM8  CBL  H30  single    0.930  0.020  1.080
 TM8  CBM  H31  single    0.930  0.020  1.080
 TM8  CBN  H32  single    0.930  0.020  1.080
 TM8  CBO  H33  single    0.930  0.020  1.080
 TM8  NAN  H34  single    0.860  0.020  1.020

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
 TM8  H1   N    CAI  118.39  3.000
 TM8  H1   N    CA   118.06  3.000
 TM8  CAI  N    CA   123.02  3.000
 TM8  H2   CA   CB   108.69  3.000
 TM8  H2   CA   C    109.01  3.000
 TM8  CB   CA   C    112.34  3.000
 TM8  H2   CA   N    107.18  3.000
 TM8  CB   CA   N    111.63  3.000
 TM8  C    CA   N    107.84  3.000
 TM8  NAN  C    O    123.85  3.000
 TM8  NAN  C    CA   113.83  3.000
 TM8  O    C    CA   122.28  3.000
 TM8  H4   CB   H3   106.90  3.000
 TM8  H4   CB   CG   110.31  3.000
 TM8  H3   CB   CG   110.60  3.000
 TM8  H4   CB   CA   108.55  3.000
 TM8  H3   CB   CA   109.68  3.000
 TM8  CG   CB   CA   110.70  3.000
 TM8  CD2  CG   CD1  118.50  3.000
 TM8  CD1  CG   CB   120.44  3.000
 TM8  CD2  CG   CB   121.01  3.000
 TM8  H5   CD1  CE1  119.61  3.000
 TM8  H5   CD1  CG   119.48  3.000
 TM8  CE1  CD1  CG   120.91  3.000
 TM8  H6   CD2  CE2  119.51  3.000
 TM8  H6   CD2  CG   119.66  3.000
 TM8  CE2  CD2  CG   120.83  3.000
 TM8  H7   CE1  CZ   120.09  3.000
 TM8  H7   CE1  CD1  119.83  3.000
 TM8  CZ   CE1  CD1  120.08  3.000
 TM8  H8   CE2  CZ   120.13  3.000
 TM8  H8   CE2  CD2  119.72  3.000
 TM8  CZ   CE2  CD2  120.15  3.000
 TM8  H9   CZ   CE2  120.27  3.000
 TM8  H9   CZ   CE1  120.20  3.000
 TM8  CE2  CZ   CE1  119.54  3.000
 TM8  H10  CAA  CAF  119.75  3.000
 TM8  H10  CAA  CAB  119.60  3.000
 TM8  CAF  CAA  CAB  120.65  3.000
 TM8  H11  CAB  CAC  120.26  3.000
 TM8  H11  CAB  CAA  119.78  3.000
 TM8  CAC  CAB  CAA  119.96  3.000
 TM8  H12  CAC  CAD  120.08  3.000
 TM8  H12  CAC  CAB  120.16  3.000
 TM8  CAD  CAC  CAB  119.76  3.000
 TM8  H13  CAD  CAE  119.84  3.000
 TM8  H13  CAD  CAC  120.05  3.000
 TM8  CAE  CAD  CAC  120.10  3.000
 TM8  H14  CAE  CAF  119.87  3.000
 TM8  H14  CAE  CAD  119.63  3.000
 TM8  CAF  CAE  CAD  120.50  3.000
 TM8  CAG  CAF  CAE  120.20  3.000
 TM8  CAE  CAF  CAA  119.02  3.000
 TM8  CAG  CAF  CAA  120.77  3.000
 TM8  H16  CAG  H15  107.88  3.000
 TM8  H16  CAG  OAH  109.78  3.000
 TM8  H15  CAG  OAH  110.67  3.000
 TM8  H16  CAG  CAF  110.80  3.000
 TM8  H15  CAG  CAF  110.73  3.000
 TM8  OAH  CAG  CAF  106.98  3.000
 TM8  OAK  CAI  OAH  124.18  3.000
 TM8  OAH  CAI  N    110.46  3.000
 TM8  OAK  CAI  N    125.36  3.000
 TM8  H17  CAP  NAN  107.30  3.000
 TM8  H17  CAP  CAT  108.01  3.000
 TM8  NAN  CAP  CAT  109.56  3.000
 TM8  H17  CAP  CAQ  106.48  3.000
 TM8  NAN  CAP  CAQ  111.96  3.000
 TM8  CAT  CAP  CAQ  113.23  3.000
 TM8  H19  CAQ  H18  107.31  3.000
 TM8  H19  CAQ  CAR  109.76  3.000
 TM8  H18  CAQ  CAR  110.22  3.000
 TM8  H19  CAQ  CAP  108.00  3.000
 TM8  H18  CAQ  CAP  108.58  3.000
 TM8  CAR  CAQ  CAP  112.80  3.000
 TM8  H21  CAR  H20  108.56  3.000
 TM8  H21  CAR  SBG  106.33  3.000
 TM8  H20  CAR  SBG  106.64  3.000
 TM8  H21  CAR  CAQ  112.80  3.000
 TM8  H20  CAR  CAQ  111.83  3.000
 TM8  SBG  CAR  CAQ  110.35  3.000
 TM8  H23  CAT  H22  106.58  3.000
 TM8  H23  CAT  CAV  109.37  3.000
 TM8  H22  CAT  CAV  110.69  3.000
 TM8  H23  CAT  CAP  110.38  3.000
 TM8  H22  CAT  CAP  107.81  3.000
 TM8  CAV  CAT  CAP  111.87  3.000
 TM8  CBF  CAV  CBB  118.51  3.000
 TM8  CBB  CAV  CAT  120.75  3.000
 TM8  CBF  CAV  CAT  120.71  3.000
 TM8  H24  CBB  CBC  119.53  3.000
 TM8  H24  CBB  CAV  119.60  3.000
 TM8  CBC  CBB  CAV  120.87  3.000
 TM8  H25  CBC  CBD  120.27  3.000
 TM8  H25  CBC  CBB  119.54  3.000
 TM8  CBD  CBC  CBB  120.19  3.000
 TM8  H26  CBD  CBE  120.32  3.000
 TM8  H26  CBD  CBC  120.23  3.000
 TM8  CBE  CBD  CBC  119.45  3.000
 TM8  H27  CBE  CBF  119.75  3.000
 TM8  H27  CBE  CBD  120.06  3.000
 TM8  CBF  CBE  CBD  120.19  3.000
 TM8  H28  CBF  CBE  119.53  3.000
 TM8  H28  CBF  CAV  119.68  3.000
 TM8  CBE  CBF  CAV  120.79  3.000
 TM8  SBG  CBH  CBO  119.21  3.000
 TM8  CBO  CBH  CBK  121.71  3.000
 TM8  SBG  CBH  CBK  119.07  3.000
 TM8  H29  CBK  CBL  120.16  3.000
 TM8  H29  CBK  CBH  121.00  3.000
 TM8  CBL  CBK  CBH  118.84  3.000
 TM8  H30  CBL  CBM  120.20  3.000
 TM8  H30  CBL  CBK  119.69  3.000
 TM8  CBM  CBL  CBK  120.11  3.000
 TM8  H31  CBM  CBN  119.80  3.000
 TM8  H31  CBM  CBL  119.81  3.000
 TM8  CBN  CBM  CBL  120.39  3.000
 TM8  H32  CBN  CBO  119.71  3.000
 TM8  H32  CBN  CBM  120.18  3.000
 TM8  CBO  CBN  CBM  120.12  3.000
 TM8  H33  CBO  CBN  120.21  3.000
 TM8  H33  CBO  CBH  120.97  3.000
 TM8  CBN  CBO  CBH  118.82  3.000
 TM8  H34  NAN  CAP  117.71  3.000
 TM8  H34  NAN  C    117.50  3.000
 TM8  CAP  NAN  C    123.70  3.000
 TM8  CAI  OAH  CAG  117.04  3.000
 TM8  OBJ  SBG  OBI  118.48  3.000
 TM8  OBJ  SBG  CBH  108.42  3.000
 TM8  OBI  SBG  CBH  108.60  3.000
 TM8  CBH  SBG  CAR  103.69  3.000
 TM8  OBJ  SBG  CAR  108.44  3.000
 TM8  OBI  SBG  CAR  108.21  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
 TM8  CONST_01  CZ   CE2  CD2  CG      0.00   0.0  0
 TM8  CONST_02  CZ   CE1  CD1  CG      0.00   0.0  0
 TM8  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 TM8  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 TM8  CONST_05  CE1  CD1  CG   CD2     0.00   0.0  0
 TM8  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 TM8  CONST_07  CAD  CAC  CAB  CAA     0.00   0.0  0
 TM8  CONST_08  CAD  CAE  CAF  CAA     0.00   0.0  0
 TM8  CONST_09  CAE  CAF  CAA  CAB     0.00   0.0  0
 TM8  CONST_10  CAE  CAD  CAC  CAB     0.00   0.0  0
 TM8  CONST_11  CAF  CAA  CAB  CAC     0.00   0.0  0
 TM8  CONST_12  CAF  CAE  CAD  CAC     0.00   0.0  0
 TM8  CONST_13  CBD  CBE  CBF  CAV     0.00   0.0  0
 TM8  CONST_14  CBD  CBC  CBB  CAV     0.00   0.0  0
 TM8  CONST_15  CBE  CBF  CAV  CBB     0.00   0.0  0
 TM8  CONST_16  CBE  CBD  CBC  CBB     0.00   0.0  0
 TM8  CONST_17  CBF  CBE  CBD  CBC     0.00   0.0  0
 TM8  CONST_18  CBF  CAV  CBB  CBC     0.00   0.0  0
 TM8  CONST_19  CBM  CBN  CBO  CBH     0.00   0.0  0
 TM8  CONST_20  CBM  CBL  CBK  CBH     0.00   0.0  0
 TM8  CONST_21  CBN  CBO  CBH  CBK     0.00   0.0  0
 TM8  CONST_22  CBN  CBM  CBL  CBK     0.00   0.0  0
 TM8  CONST_23  CBO  CBN  CBM  CBL     0.00   0.0  0
 TM8  CONST_24  CBO  CBH  CBK  CBL     0.00   0.0  0
 TM8  CONST_25  CE2  CD2  CG   CB    180.00   0.0  0
 TM8  CONST_26  CE1  CD1  CG   CB    180.00   0.0  0
 TM8  CONST_27  CAG  CAF  CAA  CAB   180.00   0.0  0
 TM8  CONST_28  CAG  CAF  CAE  CAD   180.00   0.0  0
 TM8  CONST_29  CBE  CBF  CAV  CAT   180.00   0.0  0
 TM8  CONST_30  CBC  CBB  CAV  CAT   180.00   0.0  0
 TM8  CONST_31  SBG  CBH  CBK  CBL   180.00   0.0  0
 TM8  CONST_32  SBG  CBH  CBO  CBN   180.00   0.0  0
 TM8  CONST_33  H8   CE2  CD2  CG    180.00   0.0  0
 TM8  CONST_34  H7   CE1  CD1  CG    180.00   0.0  0
 TM8  CONST_35  H6   CD2  CG   CD1   180.00   0.0  0
 TM8  CONST_36  H9   CZ   CE1  CD1   180.00   0.0  0
 TM8  CONST_37  H5   CD1  CG   CD2   180.00   0.0  0
 TM8  CONST_38  H12  CAC  CAB  CAA   180.00   0.0  0
 TM8  CONST_39  H14  CAE  CAF  CAA   180.00   0.0  0
 TM8  CONST_40  H13  CAD  CAC  CAB   180.00   0.0  0
 TM8  CONST_41  H10  CAA  CAB  CAC   180.00   0.0  0
 TM8  CONST_42  H11  CAB  CAC  CAD   180.00   0.0  0
 TM8  CONST_43  H27  CBE  CBF  CAV   180.00   0.0  0
 TM8  CONST_44  H25  CBC  CBB  CAV   180.00   0.0  0
 TM8  CONST_45  H28  CBF  CAV  CBB   180.00   0.0  0
 TM8  CONST_46  H26  CBD  CBC  CBB   180.00   0.0  0
 TM8  CONST_47  H24  CBB  CBC  CBD   180.00   0.0  0
 TM8  CONST_48  H32  CBN  CBO  CBH   180.00   0.0  0
 TM8  CONST_49  H30  CBL  CBK  CBH   180.00   0.0  0
 TM8  CONST_50  H33  CBO  CBH  CBK   180.00   0.0  0
 TM8  CONST_51  H31  CBM  CBL  CBK   180.00   0.0  0
 TM8  CONST_52  H29  CBK  CBL  CBM   180.00   0.0  0
 TM8  CONST_53  CAP  NAN  C    CA    180.00   0.0  0
 TM8  CONST_54  CAP  NAN  C    O       0.00   0.0  0
 TM8  CONST_55  H34  NAN  C    CA      0.00   0.0  0
 TM8  Var_01    CD2  CG   CB   CA     91.78  30.0  2
 TM8  Var_02    OAH  CAG  CAF  CAA  -111.23  30.0  2
 TM8  Var_03    CBF  CAV  CAT  CAP   -70.75  30.0  2
 TM8  Var_04    CBO  CBH  SBG  CAR   -89.43  30.0  2
 TM8  Var_05    CBH  SBG  CAR  CAQ  -179.34  30.0  2
 TM8  Var_06    OAK  CAI  N    CA      7.95  30.0  2
 TM8  Var_07    SBG  CAR  CAQ  CAP   175.51  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
 TM8  chir_01  CA   C    N    CB   negativ
 TM8  chir_02  CAP  NAN  CAQ  CAT  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
 TM8  plan-1  CB   0.020
 TM8  plan-1  CG   0.020
 TM8  plan-1  CD1  0.020
 TM8  plan-1  CD2  0.020
 TM8  plan-1  CE1  0.020
 TM8  plan-1  CE2  0.020
 TM8  plan-1  CZ   0.020
 TM8  plan-1  H5   0.020
 TM8  plan-1  H6   0.020
 TM8  plan-1  H7   0.020
 TM8  plan-1  H8   0.020
 TM8  plan-1  H9   0.020
 TM8  plan-2  CAA  0.020
 TM8  plan-2  CAB  0.020
 TM8  plan-2  CAC  0.020
 TM8  plan-2  CAD  0.020
 TM8  plan-2  CAE  0.020
 TM8  plan-2  CAF  0.020
 TM8  plan-2  CAG  0.020
 TM8  plan-2  H11  0.020
 TM8  plan-2  H12  0.020
 TM8  plan-2  H13  0.020
 TM8  plan-2  H14  0.020
 TM8  plan-2  H10  0.020
 TM8  plan-3  CAT  0.020
 TM8  plan-3  CAV  0.020
 TM8  plan-3  CBB  0.020
 TM8  plan-3  CBC  0.020
 TM8  plan-3  CBD  0.020
 TM8  plan-3  CBE  0.020
 TM8  plan-3  CBF  0.020
 TM8  plan-3  H24  0.020
 TM8  plan-3  H25  0.020
 TM8  plan-3  H26  0.020
 TM8  plan-3  H27  0.020
 TM8  plan-3  H28  0.020
 TM8  plan-4  CBH  0.020
 TM8  plan-4  CBK  0.020
 TM8  plan-4  CBL  0.020
 TM8  plan-4  CBM  0.020
 TM8  plan-4  CBN  0.020
 TM8  plan-4  CBO  0.020
 TM8  plan-4  SBG  0.020
 TM8  plan-4  H29  0.020
 TM8  plan-4  H30  0.020
 TM8  plan-4  H31  0.020
 TM8  plan-4  H32  0.020
 TM8  plan-4  H33  0.020
 TM8  plan-5  CA   0.020
 TM8  plan-5  C    0.020
 TM8  plan-5  O    0.020
 TM8  plan-5  CAP  0.020
 TM8  plan-5  NAN  0.020
 TM8  plan-5  H34  0.020
 TM8  plan-6  N    0.020
 TM8  plan-6  CAI  0.020
 TM8  plan-6  OAH  0.020
 TM8  plan-6  OAK  0.020

