# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:39:56 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  72  41  .  2021-08-07  2021-08-07  
;
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  -0.477  31.5217  61.6776   4.6081
 BTH  C25   C  C     0   0.587  32.1568  61.5437   5.6403
 BTH  N4    N  NH1   0  -0.631  33.2036  60.7047   5.7607
 BTH  C33   C  CH1   0  -0.221  33.7420  59.9245   4.6760
 BTH  C34   C  C     0   0.426  33.4161  58.4407   4.8448
 BTH  O39   O  O     0  -0.389  34.2086  57.5897   4.5172
 BTH  C31   C  CH3   0  -0.777  32.0590  58.1148   5.3982
 BTH  C35   C  CH2   0  -0.591  35.2329  60.1719   4.5137
 BTH  C15   C  C     0   0.563  35.5388  61.6068   4.1777
 BTH  O37   O  O     0  -0.433  34.7505  62.3959   3.7215
 BTH  O36   O  OH1   0  -0.593  36.8113  61.9019   4.4162
 BTH  C24   C  CH1   0  -0.440  31.8311  62.3690   6.8850
 BTH  C26   C  CR5   0  -0.139  31.6860  61.4953   8.0964
 BTH  S41   S  S2    0   0.185  32.9877  61.1898   9.1914
 BTH  C27   C  CR15  0  -0.217  30.5864  60.7732   8.4540
 BTH  C28   C  CR15  0  -0.177  30.7907  59.9717   9.6104
 BTH  C14   C  CR15  0  -0.464  32.0487  60.0909  10.1127
 BTH  C23   C  CH2   0  -0.449  32.8531  63.5150   7.0115
 BTH  C22   C  CH2   0  -0.420  32.3130  64.7668   7.6978
 BTH  C9    C  CH2   0  -0.443  31.8986  64.6027   9.1538
 BTH  C10   C  CH2   0  -0.297  31.4312  65.9123   9.7832
 BTH  N3    N  NH1   0  -0.651  32.4457  66.9462   9.8000
 BTH  C17   C  C     0   0.537  33.4576  66.9573  10.6830
 BTH  O38   O  O     0  -0.496  33.5499  66.1291  11.5826
 BTH  C30   C  CR6   0  -0.046  34.4709  68.0417  10.5330
 BTH  C32   C  CR16  0  -0.283  34.6695  68.7587   9.3570
 BTH  C19   C  CR16  0  -0.303  35.6336  69.7491   9.2551
 BTH  C13   C  CR16  0  -0.258  35.2937  68.3357  11.6212
 BTH  C12   C  CR16  0  -0.349  36.2519  69.3222  11.5408
 BTH  C11   C  CR6   0   0.368  36.4388  70.0500  10.3570
 BTH  N2    N  NH1   0  -0.791  37.4301  71.0166  10.3733
 BTH  C20   C  CR6   0   0.483  37.8174  71.9117   9.4212
 BTH  N1    N  N     0  -0.469  37.2433  71.9781   8.2547
 BTH  C16   C  CR16  0  -0.180  38.9012  72.7920   9.7708
 BTH  N5    N  N     0  -0.375  39.3528  73.6807   8.9529
 BTH  C29   C  CR66  0   0.192  38.7690  73.7701   7.7246
 BTH  C21   C  CR66  0   0.270  37.7054  72.9077   7.3817
 BTH  C7    C  CR16  0  -0.303  39.2296  74.7237   6.7998
 BTH  C8    C  CR16  0  -0.272  38.6432  74.8156   5.5625
 BTH  C18   C  CR16  0  -0.257  37.5819  73.9578   5.2180
 BTH  C6    C  CR16  0  -0.330  37.1179  73.0202   6.1066
 BTH  HN4   H  HNH1  0   0.392  33.6455  60.6035   6.6625
 BTH  H33   H  HCH1  0   0.310  33.2194  60.2380   3.7664
 BTH  H311  H  HCH3  0   0.265  31.2857  58.7245   4.9301
 BTH  H312  H  HCH3  0   0.269  31.8301  57.0613   5.2537
 BTH  H313  H  HCH3  0   0.271  32.0262  58.3343   6.4675
 BTH  H351  H  HCH2  0   0.309  35.6303  59.5530   3.7046
 BTH  H352  H  HCH2  0   0.287  35.7786  59.8770   5.4130
 BTH  H36   H  HOH1  0   0.481  36.9945  62.8163   4.1526
 BTH  H24   H  HCH1  0   0.290  30.8498  62.8079   6.6845
 BTH  H27   H  HCR5  0   0.263  29.6557  60.8129   7.9041
 BTH  H28   H  HCR5  0   0.267  30.0324  59.3387  10.0482
 BTH  H14   H  HCR5  0   0.296  32.4715  59.6114  10.9817
 BTH  H231  H  HCH2  0   0.261  33.1729  63.8044   6.0076
 BTH  H232  H  HCH2  0   0.235  33.7606  63.1652   7.5147
 BTH  H221  H  HCH2  0   0.222  31.4613  65.1404   7.1187
 BTH  H222  H  HCH2  0   0.231  33.0896  65.5336   7.6278
 BTH  H91   H  HCH2  0   0.229  32.7231  64.1910   9.7405
 BTH  H92   H  HCH2  0   0.238  31.0754  63.8884   9.2386
 BTH  H101  H  HCH2  0   0.249  31.0829  65.7300  10.8010
 BTH  H102  H  HCH2  0   0.246  30.5834  66.3085   9.2234
 BTH  HN3   H  HNH1  0   0.406  32.3604  67.6909   9.1304
 BTH  H32   H  HCR6  0   0.249  34.0881  68.5479   8.4681
 BTH  H19   H  HCR6  0   0.298  35.7573  70.2772   8.3245
 BTH  H13   H  HCR6  0   0.260  35.1783  67.7892  12.5476
 BTH  H12   H  HCR6  0   0.272  36.8699  69.5373  12.4050
 BTH  HN2   H  HNH1  0   0.419  37.9404  71.0753  11.2418
 BTH  H16   H  HCR6  0   0.300  39.3616  72.7180  10.7519
 BTH  H7    H  HCR6  0   0.272  40.0477  75.3732   7.0842
 BTH  H8    H  HCR6  0   0.269  38.9960  75.5463   4.8472
 BTH  H18   H  HCR6  0   0.273  37.1289  74.0394   4.2387
 BTH  H6    H  HCR6  0   0.279  36.3020  72.3575   5.8474

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    1.219  0.020  1.219
 BTH  C25  N4    single    1.347  0.020  1.347
 BTH  C25  C24   single    1.529  0.020  1.529
 BTH  N4   C33   single    1.440  0.020  1.440
 BTH  N4   HN4   single    0.860  0.020  1.020
 BTH  C33  C34   single    1.529  0.020  1.529
 BTH  C33  C35   single    1.520  0.020  1.520
 BTH  C33  H33   single    0.970  0.020  1.090
 BTH  C34  O39   double    1.208  0.020  1.208
 BTH  C34  C31   single    1.501  0.020  1.501
 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    1.505  0.020  1.505
 BTH  C35  H351  single    0.970  0.020  1.090
 BTH  C35  H352  single    0.970  0.020  1.090
 BTH  C15  O37   double    1.205  0.020  1.205
 BTH  C15  O36   single    1.328  0.020  1.328
 BTH  O36  H36   single    0.850  0.020  0.980
 BTH  C24  C26   single    1.501  0.020  1.501
 BTH  C24  C23   single    1.541  0.020  1.541
 BTH  C24  H24   single    0.970  0.020  1.090
 BTH  C26  S41   aromatic  1.728  0.020  1.728
 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    1.526  0.020  1.526
 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  1.396  0.020  1.396
 BTH  C32  C19   aromatic  1.386  0.020  1.386
 BTH  C32  H32   single    0.930  0.020  1.080
 BTH  C19  C11   aromatic  1.398  0.020  1.398
 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  1.439  0.020  1.439
 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  1.412  0.020  1.412
 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    115.41  3.000
 BTH  C24   C25  O40   121.27  3.000
 BTH  N4    C25  O40   123.29  3.000
 BTH  HN4   N4   C33   117.05  3.000
 BTH  HN4   N4   C25   118.85  3.000
 BTH  C33   N4   C25   124.10  3.000
 BTH  H33   C33  C35   109.44  3.000
 BTH  H33   C33  C34   105.54  3.000
 BTH  C35   C33  C34   112.26  3.000
 BTH  H33   C33  N4    106.98  3.000
 BTH  C35   C33  N4    111.04  3.000
 BTH  C34   C33  N4    111.28  3.000
 BTH  C31   C34  O39   122.68  3.000
 BTH  C31   C34  C33   116.37  3.000
 BTH  O39   C34  C33   120.93  3.000
 BTH  H313  C31  H312  108.57  3.000
 BTH  H313  C31  H311  106.66  3.000
 BTH  H312  C31  H311  109.59  3.000
 BTH  H313  C31  C34   110.15  3.000
 BTH  H312  C31  C34   110.58  3.000
 BTH  H311  C31  C34   111.19  3.000
 BTH  H352  C35  H351  105.96  3.000
 BTH  H352  C35  C15   109.85  3.000
 BTH  H351  C35  C15   107.49  3.000
 BTH  H352  C35  C33   110.98  3.000
 BTH  H351  C35  C33   110.08  3.000
 BTH  C15   C35  C33   112.23  3.000
 BTH  O36   C15  O37   123.32  3.000
 BTH  O36   C15  C35   111.50  3.000
 BTH  O37   C15  C35   125.16  3.000
 BTH  H36   O36  C15   110.00  3.000
 BTH  H24   C24  C23   108.16  3.000
 BTH  H24   C24  C26   107.16  3.000
 BTH  C23   C24  C26   115.53  3.000
 BTH  H24   C24  C25   104.98  3.000
 BTH  C23   C24  C25   109.09  3.000
 BTH  C26   C24  C25   111.32  3.000
 BTH  C27   C26  S41   110.35  3.000
 BTH  C27   C26  C24   126.73  3.000
 BTH  S41   C26  C24   122.79  3.000
 BTH  C14   S41  C26    92.37  3.000
 BTH  H27   C27  C28   123.90  3.000
 BTH  H27   C27  C26   122.77  3.000
 BTH  C28   C27  C26   113.33  3.000
 BTH  H28   C28  C14   123.43  3.000
 BTH  H28   C28  C27   123.99  3.000
 BTH  C14   C28  C27   112.58  3.000
 BTH  H14   C14  C28   128.39  3.000
 BTH  H14   C14  S41   120.22  3.000
 BTH  C28   C14  S41   111.37  3.000
 BTH  H232  C23  H231  105.32  3.000
 BTH  H232  C23  C22   110.40  3.000
 BTH  H231  C23  C22   107.42  3.000
 BTH  H232  C23  C24   110.48  3.000
 BTH  H231  C23  C24   108.41  3.000
 BTH  C22   C23  C24   114.35  3.000
 BTH  H222  C22  H221  106.21  3.000
 BTH  H222  C22  C9    109.27  3.000
 BTH  H221  C22  C9    109.30  3.000
 BTH  H222  C22  C23   107.16  3.000
 BTH  H221  C22  C23   108.49  3.000
 BTH  C9    C22  C23   115.97  3.000
 BTH  H92   C9   H91   106.28  3.000
 BTH  H92   C9   C10   107.34  3.000
 BTH  H91   C9   C10   109.45  3.000
 BTH  H92   C9   C22   110.46  3.000
 BTH  H91   C9   C22   110.41  3.000
 BTH  C10   C9   C22   112.66  3.000
 BTH  H102  C10  H101  106.94  3.000
 BTH  H102  C10  N3    106.92  3.000
 BTH  H101  C10  N3    109.39  3.000
 BTH  H102  C10  C9    109.76  3.000
 BTH  H101  C10  C9    109.82  3.000
 BTH  N3    C10  C9    113.75  3.000
 BTH  HN3   N3   C17   119.72  3.000
 BTH  HN3   N3   C10   117.50  3.000
 BTH  C17   N3   C10   122.76  3.000
 BTH  C30   C17  O38   120.90  3.000
 BTH  C30   C17  N3    116.85  3.000
 BTH  O38   C17  N3    122.24  3.000
 BTH  C13   C30  C32   117.79  3.000
 BTH  C13   C30  C17   118.38  3.000
 BTH  C32   C30  C17   123.81  3.000
 BTH  H32   C32  C19   116.89  3.000
 BTH  H32   C32  C30   121.12  3.000
 BTH  C19   C32  C30   121.98  3.000
 BTH  H19   C19  C11   120.63  3.000
 BTH  H19   C19  C32   119.59  3.000
 BTH  C11   C19  C32   119.78  3.000
 BTH  H13   C13  C12   119.07  3.000
 BTH  H13   C13  C30   119.90  3.000
 BTH  C12   C13  C30   121.02  3.000
 BTH  H12   C12  C11   119.61  3.000
 BTH  H12   C12  C13   119.48  3.000
 BTH  C11   C12  C13   120.91  3.000
 BTH  N2    C11  C12   116.60  3.000
 BTH  N2    C11  C19   124.90  3.000
 BTH  C12   C11  C19   118.50  3.000
 BTH  HN2   N2   C20   114.80  3.000
 BTH  HN2   N2   C11   114.38  3.000
 BTH  C20   N2   C11   130.82  3.000
 BTH  C16   C20  N1    121.23  3.000
 BTH  C16   C20  N2    116.49  3.000
 BTH  N1    C20  N2    122.29  3.000
 BTH  C21   N1   C20   117.48  3.000
 BTH  H16   C16  N5    118.13  3.000
 BTH  H16   C16  C20   119.79  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    120.11  3.000
 BTH  C6    C21  C29   119.04  3.000
 BTH  C6    C21  N1    119.69  3.000
 BTH  C29   C21  N1    121.27  3.000
 BTH  H7    C7   C8    121.30  3.000
 BTH  H7    C7   C29   118.80  3.000
 BTH  C8    C7   C29   119.90  3.000
 BTH  H8    C8   C18   119.72  3.000
 BTH  H8    C8   C7    120.15  3.000
 BTH  C18   C8   C7    120.13  3.000
 BTH  H18   C18  C6    119.73  3.000
 BTH  H18   C18  C8    119.42  3.000
 BTH  C6    C18  C8    120.85  3.000
 BTH  H6    C6   C18   121.19  3.000
 BTH  H6    C6   C21   118.83  3.000
 BTH  C18   C6   C21   119.98  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  CONST_56  H36   O36  C15  C35  180.00   0.0  0
 BTH  Var_01    C20   N2   C11  C19    3.45  30.0  2
 BTH  Var_02    N1    C20  N2   C11    0.05  30.0  2
 BTH  Var_03    C32   C30  C17  N3   -20.31  30.0  2
 BTH  Var_04    O37   C15  C35  C33  -19.70  30.0  3
 BTH  Var_05    C9    C22  C23  C24   63.72  30.0  3
 BTH  Var_06    C10   C9   C22  C23  177.37  30.0  3
 BTH  Var_07    N3    C10  C9   C22  -60.84  30.0  3
 BTH  Var_08    C17   N3   C10  C9   -77.21  30.0  3
 BTH  Var_09    H311  C31  C34  C33   44.14  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
 BTH  plan-7  H36  0.020

