# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 16:11:04 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: (3S)-4-oxo-3-{[(2S)-6-({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)-2-thiophen-2-ylhexanoyl]amino}pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c4sccc4
#
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
 BTH  BTH  '(3S)-4-oxo-3-{[(2S)-6-({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)-2-thiophen-2-ylhexanoyl]amino}pentanoic acid'  ligand  71  41  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BTH
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
 BTH  O40   O  O      0  -0.483  31.3977  60.9948   4.7798
 BTH  C25   C  C      0   0.568  32.2090  61.4018   5.5985
 BTH  N4    N  NH1    0  -0.636  33.4744  60.9575   5.6253
 BTH  C33   C  CH1    0  -0.154  33.9472  59.9524   4.7019
 BTH  C34   C  C      0   0.403  33.1715  58.6499   4.8457
 BTH  O39   O  O      0  -0.405  32.9687  57.9561   3.8745
 BTH  C31   C  CH3    0  -0.786  32.7510  58.2365   6.2293
 BTH  C35   C  CH2    0  -0.631  35.4255  59.6814   4.9608
 BTH  C15   C  C      0   0.418  36.3382  60.8957   4.6593
 BTH  O37   O  O      0  -0.596  35.9938  61.6361   3.7206
 BTH  O36   O  OC    -1  -0.607  37.3576  60.9993   5.3662
 BTH  C24   C  CH1    0  -0.442  31.8143  62.3845   6.6999
 BTH  C26   C  C      0  -0.126  31.4551  61.5614   7.9034
 BTH  S41   S  S2     0   0.195  32.6457  60.9924   9.0156
 BTH  C27   C  C1     0  -0.220  30.2251  61.0716   8.2287
 BTH  C28   C  C1     0  -0.183  30.2391  60.2441   9.3850
 BTH  C14   C  C1     0  -0.462  31.4842  60.1100   9.9155
 BTH  C23   C  CH2    0  -0.460  32.8530  63.4899   6.9375
 BTH  C22   C  CH2    0  -0.420  32.3014  64.7374   7.6241
 BTH  C9    C  CH2    0  -0.442  31.8886  64.5609   9.0798
 BTH  C10   C  CH2    0  -0.298  31.4498  65.8692   9.7319
 BTH  N3    N  NH1    0  -0.652  32.4761  66.8917   9.7445
 BTH  C17   C  C      0   0.538  33.5077  66.8770  10.6041
 BTH  O38   O  O      0  -0.497  33.6126  66.0304  11.4852
 BTH  C30   C  CR6    0  -0.046  34.5273  67.9554  10.4518
 BTH  C32   C  CR16   0  -0.283  34.6888  68.7114   9.2945
 BTH  C19   C  CR16   0  -0.302  35.6541  69.7005   9.1927
 BTH  C13   C  CR16   0  -0.259  35.3922  68.2056  11.5179
 BTH  C12   C  CR16   0  -0.348  36.3539  69.1889  11.4369
 BTH  C11   C  CR6    0   0.366  36.4999  69.9592  10.2745
 BTH  N2    N  NH1    0  -0.790  37.4945  70.9224  10.2891
 BTH  C20   C  CR6    0   0.484  37.8272  71.8731   9.3712
 BTH  N1    N  N      0  -0.471  37.1945  71.9997   8.2404
 BTH  C16   C  CR16   0  -0.170  38.9202  72.7444   9.7159
 BTH  N5    N  N      0  -0.374  39.3208  73.6847   8.9299
 BTH  C29   C  CR6    0   0.193  38.6737  73.8385   7.7402
 BTH  C21   C  CR6    0   0.274  37.6028  72.9838   7.4011
 BTH  C7    C  C1     0  -0.297  39.0764  74.8508   6.8515
 BTH  C8    C  C1     0  -0.267  38.4274  75.0068   5.6526
 BTH  C18   C  C1     0  -0.249  37.3593  74.1561   5.3117
 BTH  C6    C  C1     0  -0.320  36.9509  73.1622   6.1657
 BTH  HN4   H  HNH1   0   0.400  34.1185  61.3225   6.3083
 BTH  H33   H  HCH1   0   0.269  33.8333  60.3014   3.6730
 BTH  H311  H  HCH3   0   0.271  31.8496  58.7760   6.5280
 BTH  H312  H  HCH3   0   0.265  32.5302  57.1714   6.2571
 BTH  H313  H  HCH3   0   0.256  33.5141  58.4695   6.9721
 BTH  H351  H  HCH2   0   0.268  35.7467  58.8601   4.3124
 BTH  H352  H  HCH2   0   0.235  35.5774  59.3375   5.9877
 BTH  H24   H  HCH1   0   0.290  30.8922  62.8556   6.3502
 BTH  H27   H  H      0   0.262  29.3336  61.2980   7.6597
 BTH  H28   H  H      0   0.266  29.3604  59.7733   9.8022
 BTH  H14   H  H      0   0.294  31.7827  59.5534  10.7904
 BTH  H231  H  HCH2   0   0.260  33.2542  63.7934   5.9676
 BTH  H232  H  HCH2   0   0.228  33.7091  63.1157   7.5108
 BTH  H221  H  HCH2   0   0.223  31.4521  65.1153   7.0442
 BTH  H222  H  HCH2   0   0.233  33.0773  65.5053   7.5633
 BTH  H91   H  HCH2   0   0.226  32.7096  64.1228   9.6530
 BTH  H92   H  HCH2   0   0.242  31.0536  63.8610   9.1589
 BTH  H101  H  HCH2   0   0.248  31.1148  65.6786  10.7529
 BTH  H102  H  HCH2   0   0.247  30.5983  66.2824   9.1905
 BTH  HN3   H  HNH1   0   0.407  32.3826  67.6498   9.0913
 BTH  H32   H  HCR6   0   0.251  34.0760  68.5341   8.4196
 BTH  H19   H  HCR6   0   0.296  35.7460  70.2610   8.2776
 BTH  H13   H  HCR6   0   0.260  35.3071  67.6278  12.4283
 BTH  H12   H  HCR6   0   0.274  37.0045  69.3701  12.2848
 BTH  HN2   H  HNH1   0   0.422  38.0452  70.9393  11.1341
 BTH  H16   H  HCR6   0   0.288  39.4317  72.6193  10.6663
 BTH  H7    H  H      0   0.266  39.9007  75.4937   7.1328
 BTH  H8    H  H      0   0.264  38.7360  75.7819   4.9641
 BTH  H18   H  H      0   0.266  36.8566  74.2881   4.3626
 BTH  H6    H  H      0   0.264  36.1301  72.5049   5.9085

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
 BTH  O40  C25   double    1.222  0.020  1.222
 BTH  C25  N4    single    1.341  0.020  1.341
 BTH  C25  C24   single    1.528  0.020  1.528
 BTH  N4   C33   single    1.444  0.020  1.444
 BTH  N4   HN4   single    0.860  0.020  1.020
 BTH  C33  C34   single    1.523  0.020  1.523
 BTH  C33  C35   single    1.525  0.020  1.525
 BTH  C33  H33   single    0.970  0.020  1.090
 BTH  C34  O39   double    1.211  0.020  1.211
 BTH  C34  C31   single    1.504  0.020  1.504
 BTH  C31  H311  single    0.970  0.020  1.090
 BTH  C31  H312  single    0.970  0.020  1.090
 BTH  C31  H313  single    0.970  0.020  1.090
 BTH  C35  C15   single    1.549  0.020  1.549
 BTH  C35  H351  single    0.970  0.020  1.090
 BTH  C35  H352  single    0.970  0.020  1.090
 BTH  C15  O37   deloc     1.244  0.020  1.244
 BTH  C15  O36   deloc     1.245  0.020  1.245
 BTH  C24  C26   single    1.502  0.020  1.502
 BTH  C24  C23   single    1.535  0.020  1.535
 BTH  C24  H24   single    0.970  0.020  1.090
 BTH  C26  S41   aromatic  1.726  0.020  1.726
 BTH  C26  C27   aromatic  1.363  0.020  1.363
 BTH  S41  C14   aromatic  1.714  0.020  1.714
 BTH  C27  C28   aromatic  1.422  0.020  1.422
 BTH  C27  H27   single    0.930  0.020  1.080
 BTH  C28  C14   aromatic  1.360  0.020  1.360
 BTH  C28  H28   single    0.930  0.020  1.080
 BTH  C14  H14   single    0.930  0.020  1.080
 BTH  C23  C22   single    1.527  0.020  1.527
 BTH  C23  H231  single    0.970  0.020  1.090
 BTH  C23  H232  single    0.970  0.020  1.090
 BTH  C22  C9    single    1.523  0.020  1.523
 BTH  C22  H221  single    0.970  0.020  1.090
 BTH  C22  H222  single    0.970  0.020  1.090
 BTH  C9   C10   single    1.526  0.020  1.526
 BTH  C9   H91   single    0.970  0.020  1.090
 BTH  C9   H92   single    0.970  0.020  1.090
 BTH  C10  N3    single    1.449  0.020  1.449
 BTH  C10  H101  single    0.970  0.020  1.090
 BTH  C10  H102  single    0.970  0.020  1.090
 BTH  N3   C17   single    1.343  0.020  1.343
 BTH  N3   HN3   single    0.860  0.020  1.020
 BTH  C17  O38   double    1.226  0.020  1.226
 BTH  C17  C30   single    1.492  0.020  1.492
 BTH  C30  C32   aromatic  1.392  0.020  1.392
 BTH  C30  C13   aromatic  1.395  0.020  1.395
 BTH  C32  C19   aromatic  1.386  0.020  1.386
 BTH  C32  H32   single    0.930  0.020  1.080
 BTH  C19  C11   aromatic  1.397  0.020  1.397
 BTH  C19  H19   single    0.930  0.020  1.080
 BTH  C13  C12   aromatic  1.378  0.020  1.378
 BTH  C13  H13   single    0.930  0.020  1.080
 BTH  C12  C11   aromatic  1.402  0.020  1.402
 BTH  C12  H12   single    0.930  0.020  1.080
 BTH  C11  N2    single    1.385  0.020  1.385
 BTH  N2   C20   single    1.363  0.020  1.363
 BTH  N2   HN2   single    0.860  0.020  1.020
 BTH  C20  N1    aromatic  1.302  0.020  1.302
 BTH  C20  C16   aromatic  1.440  0.020  1.440
 BTH  N1   C21   aromatic  1.356  0.020  1.356
 BTH  C16  N5    aromatic  1.289  0.020  1.289
 BTH  C16  H16   single    0.930  0.020  1.080
 BTH  N5   C29   aromatic  1.363  0.020  1.363
 BTH  C29  C21   aromatic  1.411  0.020  1.411
 BTH  C29  C7    aromatic  1.406  0.020  1.406
 BTH  C21  C6    aromatic  1.408  0.020  1.408
 BTH  C7   C8    aromatic  1.372  0.020  1.372
 BTH  C7   H7    single    0.930  0.020  1.080
 BTH  C8   C18   aromatic  1.407  0.020  1.407
 BTH  C8   H8    single    0.930  0.020  1.080
 BTH  C18  C6    aromatic  1.373  0.020  1.373
 BTH  C18  H18   single    0.930  0.020  1.080
 BTH  C6   H6    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
 BTH  C24   C25  N4    116.26  3.000
 BTH  C24   C25  O40   121.70  3.000
 BTH  N4    C25  O40   121.95  3.000
 BTH  HN4   N4   C33   118.45  3.000
 BTH  HN4   N4   C25   119.78  3.000
 BTH  C33   N4   C25   121.77  3.000
 BTH  H33   C33  C35   108.53  3.000
 BTH  H33   C33  C34   108.00  3.000
 BTH  C35   C33  C34   109.01  3.000
 BTH  H33   C33  N4    110.22  3.000
 BTH  C35   C33  N4    109.41  3.000
 BTH  C34   C33  N4    111.60  3.000
 BTH  C31   C34  O39   122.26  3.000
 BTH  C31   C34  C33   117.67  3.000
 BTH  O39   C34  C33   119.98  3.000
 BTH  H313  C31  H312  109.50  3.000
 BTH  H313  C31  H311  106.61  3.000
 BTH  H312  C31  H311  108.00  3.000
 BTH  H313  C31  C34   111.86  3.000
 BTH  H312  C31  C34   110.44  3.000
 BTH  H311  C31  C34   110.28  3.000
 BTH  H352  C35  H351  106.23  3.000
 BTH  H352  C35  C15   110.34  3.000
 BTH  H351  C35  C15   107.46  3.000
 BTH  H352  C35  C33   110.48  3.000
 BTH  H351  C35  C33   108.49  3.000
 BTH  C15   C35  C33   113.51  3.000
 BTH  O36   C15  O37   127.27  3.000
 BTH  O36   C15  C35   115.93  3.000
 BTH  O37   C15  C35   116.77  3.000
 BTH  H24   C24  C23   108.06  3.000
 BTH  H24   C24  C26   106.91  3.000
 BTH  C23   C24  C26   115.62  3.000
 BTH  H24   C24  C25   105.34  3.000
 BTH  C23   C24  C25   113.57  3.000
 BTH  C26   C24  C25   106.68  3.000
 BTH  C27   C26  S41   110.50  3.000
 BTH  C27   C26  C24   127.16  3.000
 BTH  S41   C26  C24   122.15  3.000
 BTH  C14   S41  C26    92.33  3.000
 BTH  H27   C27  C28   123.90  3.000
 BTH  H27   C27  C26   122.88  3.000
 BTH  C28   C27  C26   113.22  3.000
 BTH  H28   C28  C14   123.42  3.000
 BTH  H28   C28  C27   124.02  3.000
 BTH  C14   C28  C27   112.56  3.000
 BTH  H14   C14  C28   128.35  3.000
 BTH  H14   C14  S41   120.25  3.000
 BTH  C28   C14  S41   111.39  3.000
 BTH  H232  C23  H231  105.81  3.000
 BTH  H232  C23  C22   109.01  3.000
 BTH  H231  C23  C22   107.75  3.000
 BTH  H232  C23  C24   111.32  3.000
 BTH  H231  C23  C24   108.12  3.000
 BTH  C22   C23  C24   114.42  3.000
 BTH  H222  C22  H221  106.17  3.000
 BTH  H222  C22  C9    109.07  3.000
 BTH  H221  C22  C9    109.62  3.000
 BTH  H222  C22  C23   107.00  3.000
 BTH  H221  C22  C23   108.89  3.000
 BTH  C9    C22  C23   115.66  3.000
 BTH  H92   C9   H91   106.22  3.000
 BTH  H92   C9   C10   107.37  3.000
 BTH  H91   C9   C10   109.60  3.000
 BTH  H92   C9   C22   110.52  3.000
 BTH  H91   C9   C22   110.12  3.000
 BTH  C10   C9   C22   112.77  3.000
 BTH  H102  C10  H101  106.92  3.000
 BTH  H102  C10  N3    106.85  3.000
 BTH  H101  C10  N3    109.43  3.000
 BTH  H102  C10  C9    109.71  3.000
 BTH  H101  C10  C9    109.78  3.000
 BTH  N3    C10  C9    113.89  3.000
 BTH  HN3   N3   C17   119.72  3.000
 BTH  HN3   N3   C10   117.44  3.000
 BTH  C17   N3   C10   122.82  3.000
 BTH  C30   C17  O38   120.92  3.000
 BTH  C30   C17  N3    116.86  3.000
 BTH  O38   C17  N3    122.22  3.000
 BTH  C13   C30  C32   117.77  3.000
 BTH  C13   C30  C17   118.37  3.000
 BTH  C32   C30  C17   123.84  3.000
 BTH  H32   C32  C19   116.85  3.000
 BTH  H32   C32  C30   121.15  3.000
 BTH  C19   C32  C30   121.98  3.000
 BTH  H19   C19  C11   120.65  3.000
 BTH  H19   C19  C32   119.56  3.000
 BTH  C11   C19  C32   119.79  3.000
 BTH  H13   C13  C12   119.05  3.000
 BTH  H13   C13  C30   119.90  3.000
 BTH  C12   C13  C30   121.04  3.000
 BTH  H12   C12  C11   119.61  3.000
 BTH  H12   C12  C13   119.49  3.000
 BTH  C11   C12  C13   120.90  3.000
 BTH  N2    C11  C12   116.64  3.000
 BTH  N2    C11  C19   124.87  3.000
 BTH  C12   C11  C19   118.50  3.000
 BTH  HN2   N2   C20   114.79  3.000
 BTH  HN2   N2   C11   114.36  3.000
 BTH  C20   N2   C11   130.82  3.000
 BTH  C16   C20  N1    121.20  3.000
 BTH  C16   C20  N2    116.51  3.000
 BTH  N1    C20  N2    122.29  3.000
 BTH  C21   N1   C20   117.49  3.000
 BTH  H16   C16  N5    118.10  3.000
 BTH  H16   C16  C20   119.81  3.000
 BTH  N5    C16  C20   122.09  3.000
 BTH  C29   N5   C16   117.83  3.000
 BTH  C7    C29  C21   120.10  3.000
 BTH  C7    C29  N5    119.80  3.000
 BTH  C21   C29  N5    120.10  3.000
 BTH  C6    C21  C29   119.02  3.000
 BTH  C6    C21  N1    119.70  3.000
 BTH  C29   C21  N1    121.28  3.000
 BTH  H7    C7   C8    121.31  3.000
 BTH  H7    C7   C29   118.78  3.000
 BTH  C8    C7   C29   119.91  3.000
 BTH  H8    C8   C18   119.71  3.000
 BTH  H8    C8   C7    120.17  3.000
 BTH  C18   C8   C7    120.12  3.000
 BTH  H18   C18  C6    119.73  3.000
 BTH  H18   C18  C8    119.43  3.000
 BTH  C6    C18  C8    120.85  3.000
 BTH  H6    C6   C18   121.16  3.000
 BTH  H6    C6   C21   118.85  3.000
 BTH  C18   C6   C21   119.99  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
 BTH  CONST_01  C28   C14  S41  C26    0.00   0.0  0
 BTH  CONST_02  C14   C28  C27  C26    0.00   0.0  0
 BTH  CONST_03  C28   C27  C26  S41    0.00   0.0  0
 BTH  CONST_04  C27   C28  C14  S41    0.00   0.0  0
 BTH  CONST_05  C14   S41  C26  C27    0.00   0.0  0
 BTH  CONST_06  C11   C19  C32  C30    0.00   0.0  0
 BTH  CONST_07  C11   C12  C13  C30    0.00   0.0  0
 BTH  CONST_08  C12   C13  C30  C32    0.00   0.0  0
 BTH  CONST_09  C12   C11  C19  C32    0.00   0.0  0
 BTH  CONST_10  C13   C30  C32  C19    0.00   0.0  0
 BTH  CONST_11  C13   C12  C11  C19    0.00   0.0  0
 BTH  CONST_12  C29   C21  N1   C20    0.00   0.0  0
 BTH  CONST_13  C6    C21  N1   C20  180.00   0.0  0
 BTH  CONST_14  C29   N5   C16  C20    0.00   0.0  0
 BTH  CONST_15  N5    C16  C20  N1     0.00   0.0  0
 BTH  CONST_16  N5    C29  C21  N1     0.00   0.0  0
 BTH  CONST_17  C7    C29  C21  N1   180.00   0.0  0
 BTH  CONST_18  C18   C6   C21  N1   180.00   0.0  0
 BTH  CONST_19  C21   N1   C20  C16    0.00   0.0  0
 BTH  CONST_20  C21   C29  N5   C16    0.00   0.0  0
 BTH  CONST_21  C7    C29  N5   C16  180.00   0.0  0
 BTH  CONST_22  C6    C21  C29  N5   180.00   0.0  0
 BTH  CONST_23  C8    C7   C29  N5   180.00   0.0  0
 BTH  CONST_24  C18   C6   C21  C29    0.00   0.0  0
 BTH  CONST_25  C18   C8   C7   C29    0.00   0.0  0
 BTH  CONST_26  C8    C7   C29  C21    0.00   0.0  0
 BTH  CONST_27  C8    C18  C6   C21    0.00   0.0  0
 BTH  CONST_28  C6    C21  C29  C7     0.00   0.0  0
 BTH  CONST_29  C6    C18  C8   C7     0.00   0.0  0
 BTH  CONST_30  C14   S41  C26  C24  180.00   0.0  0
 BTH  CONST_31  C28   C27  C26  C24  180.00   0.0  0
 BTH  CONST_32  C19   C32  C30  C17  180.00   0.0  0
 BTH  CONST_33  C12   C13  C30  C17  180.00   0.0  0
 BTH  CONST_34  N2    C11  C19  C32  180.00   0.0  0
 BTH  CONST_35  N2    C11  C12  C13  180.00   0.0  0
 BTH  CONST_36  C21   N1   C20  N2   180.00   0.0  0
 BTH  CONST_37  N5    C16  C20  N2   180.00   0.0  0
 BTH  CONST_38  H14   C14  S41  C26  180.00   0.0  0
 BTH  CONST_39  H28   C28  C27  C26  180.00   0.0  0
 BTH  CONST_40  H27   C27  C26  S41  180.00   0.0  0
 BTH  CONST_41  H19   C19  C32  C30  180.00   0.0  0
 BTH  CONST_42  H12   C12  C13  C30  180.00   0.0  0
 BTH  CONST_43  H13   C13  C30  C32  180.00   0.0  0
 BTH  CONST_44  H32   C32  C30  C13  180.00   0.0  0
 BTH  CONST_45  H16   C16  C20  N1   180.00   0.0  0
 BTH  CONST_46  H6    C6   C21  N1     0.00   0.0  0
 BTH  CONST_47  H7    C7   C29  N5     0.00   0.0  0
 BTH  CONST_48  H8    C8   C7   C29  180.00   0.0  0
 BTH  CONST_49  H18   C18  C6   C21  180.00   0.0  0
 BTH  CONST_50  C30   C17  N3   C10  180.00   0.0  0
 BTH  CONST_51  HN3   N3   C17  C30    0.00   0.0  0
 BTH  CONST_52  C33   N4   C25  O40    0.00   0.0  0
 BTH  CONST_53  C24   C25  N4   C33  180.00   0.0  0
 BTH  CONST_54  O38   C17  N3   C10    0.00   0.0  0
 BTH  CONST_55  HN4   N4   C25  O40  180.00   0.0  0
 BTH  Var_01    C20   N2   C11  C19    5.40  30.0  2
 BTH  Var_02    N1    C20  N2   C11   -0.82  30.0  2
 BTH  Var_03    C32   C30  C17  N3   -19.00  30.0  2
 BTH  Var_04    O37   C15  C35  C33  -33.62  30.0  3
 BTH  Var_05    C9    C22  C23  C24   68.73  30.0  3
 BTH  Var_06    C10   C9   C22  C23  175.55  30.0  3
 BTH  Var_07    N3    C10  C9   C22  -59.95  30.0  3
 BTH  Var_08    C17   N3   C10  C9   -76.74  30.0  3
 BTH  Var_09    H311  C31  C34  C33   80.50  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
 BTH  chir_01  C33  N4   C34  C35  positiv
 BTH  chir_02  C24  C23  C26  C25  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
 BTH  plan-1  C24  0.020
 BTH  plan-1  C26  0.020
 BTH  plan-1  S41  0.020
 BTH  plan-1  C27  0.020
 BTH  plan-1  C28  0.020
 BTH  plan-1  C14  0.020
 BTH  plan-1  H27  0.020
 BTH  plan-1  H28  0.020
 BTH  plan-1  H14  0.020
 BTH  plan-2  C17  0.020
 BTH  plan-2  C30  0.020
 BTH  plan-2  C32  0.020
 BTH  plan-2  C19  0.020
 BTH  plan-2  C13  0.020
 BTH  plan-2  C12  0.020
 BTH  plan-2  C11  0.020
 BTH  plan-2  N2   0.020
 BTH  plan-2  H32  0.020
 BTH  plan-2  H19  0.020
 BTH  plan-2  H13  0.020
 BTH  plan-2  H12  0.020
 BTH  plan-3  N2   0.020
 BTH  plan-3  C20  0.020
 BTH  plan-3  N1   0.020
 BTH  plan-3  C16  0.020
 BTH  plan-3  N5   0.020
 BTH  plan-3  C29  0.020
 BTH  plan-3  C21  0.020
 BTH  plan-3  C7   0.020
 BTH  plan-3  C8   0.020
 BTH  plan-3  C18  0.020
 BTH  plan-3  C6   0.020
 BTH  plan-3  H16  0.020
 BTH  plan-3  H7   0.020
 BTH  plan-3  H8   0.020
 BTH  plan-3  H18  0.020
 BTH  plan-3  H6   0.020
 BTH  plan-4  O40  0.020
 BTH  plan-4  C25  0.020
 BTH  plan-4  N4   0.020
 BTH  plan-4  C33  0.020
 BTH  plan-4  C24  0.020
 BTH  plan-4  HN4  0.020
 BTH  plan-5  C10  0.020
 BTH  plan-5  N3   0.020
 BTH  plan-5  C17  0.020
 BTH  plan-5  O38  0.020
 BTH  plan-5  C30  0.020
 BTH  plan-5  HN3  0.020
 BTH  plan-6  C33  0.020
 BTH  plan-6  C34  0.020
 BTH  plan-6  O39  0.020
 BTH  plan-6  C31  0.020
 BTH  plan-7  C35  0.020
 BTH  plan-7  C15  0.020
 BTH  plan-7  O37  0.020
 BTH  plan-7  O36  0.020

