# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 04:49:34 2021
#   Inital geometry file: a 205 line input string
#   Ligand name: 5-[(2S,3R)-2-{[(1S,2S)-2-{[(S)-tert-butoxy(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCN[C@H](O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)N[C@@H](O)[C@H](Cc2ccccc2)N[C@@H](O)OC(C)(C)C
#
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
 TBH  TBH  '5-[(2S,3R)-2-{[(1S,2S)-2-{[(S)-tert-butoxy(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid'  ligand  90  43  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TBH
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
 TBH  O43   O  O     0  -0.449  22.6894  15.0898  44.9350
 TBH  C27   C  C     0   0.525  22.9898  14.2819  45.7855
 TBH  O42   O  OH1   0  -0.576  23.7912  14.5801  46.7936
 TBH  C6    C  CR6   0  -0.160  22.4645  12.8922  45.7911
 TBH  C5    C  CR16  0  -0.316  21.3899  12.6446  44.9387
 TBH  C1    C  CR6   0   0.385  22.9689  11.8329  46.5712
 TBH  O9    O  O2    0  -0.443  24.0274  12.0693  47.3635
 TBH  C23   C  CH2   0  -0.295  24.5540  11.0137  48.1209
 TBH  C24   C  C     0   0.513  25.7340  11.4825  48.9371
 TBH  O25   O  O     0  -0.448  26.3403  10.7187  49.6453
 TBH  O26   O  OH1   0  -0.566  26.0138  12.7615  48.7993
 TBH  C2    C  CR16  0  -0.372  22.3618  10.5832  46.4773
 TBH  C3    C  CR16  0  -0.305  21.2884  10.3822  45.6246
 TBH  C4    C  CR6   0   0.185  20.7825  11.4033  44.8333
 TBH  C7    C  CH2   0  -0.539  19.6240  11.1867  43.9009
 TBH  C8    C  CH1   0  -0.091  19.9506  11.2936  42.4018
 TBH  C11   C  CH1   0   0.164  20.9815  10.2700  41.9003
 TBH  N13   N  NH1   0  -0.603  20.5451   8.9358  42.2008
 TBH  C15   C  CH2   0  -0.283  21.2994   7.8719  41.5607
 TBH  C16   C  CH2   0  -0.465  20.8583   6.5003  42.0498
 TBH  C17   C  CH2   0  -0.415  19.3922   6.1357  41.8318
 TBH  C18   C  CH2   0  -0.436  18.9484   6.0485  40.3673
 TBH  C19   C  CH3   0  -0.669  18.4040   7.3507  39.7938
 TBH  O14   O  OH1   0  -0.662  22.2435  10.6231  42.4302
 TBH  N10   N  NH1   0  -0.624  18.7106  11.1855  41.6465
 TBH  C12   C  CH1   0   0.139  18.5170  12.1405  40.5968
 TBH  O20   O  OH1   0  -0.679  19.4500  12.0774  39.5253
 TBH  C21   C  CH1   0  -0.086  17.1226  12.0123  39.9741
 TBH  N22   N  NH1   0  -0.631  16.8009  13.1448  39.1285
 TBH  C35   C  CH1   0   0.420  15.9002  14.1128  39.6530
 TBH  O36   O  OH1   0  -0.668  16.3491  14.7933  40.8038
 TBH  O37   O  O2    0  -0.517  15.6365  14.9775  38.6013
 TBH  C38   C  CT    0   0.215  14.5465  15.9083  38.6644
 TBH  C40   C  CH3   0  -0.707  13.3049  15.3143  39.3241
 TBH  C39   C  CH3   0  -0.659  14.9683  17.1958  39.3728
 TBH  C41   C  CH3   0  -0.656  14.2419  16.2128  37.2004
 TBH  C28   C  CH2   0  -0.517  16.9374  10.7144  39.1671
 TBH  C29   C  CR6   0   0.139  15.4835  10.4539  38.8921
 TBH  C30   C  CR16  0  -0.324  14.7644   9.5709  39.6960
 TBH  C31   C  CR16  0  -0.241  13.4084   9.3528  39.4889
 TBH  C32   C  CR16  0  -0.277  12.7444  10.0234  38.4704
 TBH  C33   C  CR16  0  -0.240  13.4493  10.9063  37.6618
 TBH  C34   C  CR16  0  -0.276  14.8058  11.1172  37.8696
 TBH  H421  H  HOH1  0   0.480  24.0778  15.5016  46.7067
 TBH  H51   H  HCR6  0   0.256  21.0142  13.4658  44.3410
 TBH  H231  H  HCH2  0   0.278  24.8993  10.1861  47.4899
 TBH  H232  H  HCH2  0   0.278  23.8170  10.6007  48.8198
 TBH  H261  H  HOH1  0   0.488  26.7753  12.9911  49.3541
 TBH  H21   H  HCR6  0   0.289  22.7156   9.7458  47.0620
 TBH  H31   H  HCR6  0   0.255  20.8414   9.3953  45.5848
 TBH  H71   H  HCH2  0   0.258  18.8524  11.9343  44.0998
 TBH  H72   H  HCH2  0   0.242  19.1582  10.2189  44.1055
 TBH  H81   H  HCH1  0   0.238  20.3693  12.2905  42.2241
 TBH  H111  H  HCH1  0   0.207  21.0058  10.3459  40.8048
 TBH  H131  H  HNH1  0   0.340  20.5357   8.7851  43.2031
 TBH  H151  H  HCH2  0   0.205  22.3828   7.9517  41.7363
 TBH  H152  H  HCH2  0   0.224  21.1617   7.9529  40.4783
 TBH  H161  H  HCH2  0   0.221  21.0844   6.4265  43.1195
 TBH  H162  H  HCH2  0   0.226  21.4903   5.7520  41.5624
 TBH  H171  H  HCH2  0   0.215  18.7508   6.8425  42.3657
 TBH  H172  H  HCH2  0   0.223  19.2277   5.1654  42.3078
 TBH  H181  H  HCH2  0   0.222  18.1665   5.2898  40.2787
 TBH  H182  H  HCH2  0   0.213  19.7794   5.6890  39.7514
 TBH  H191  H  HCH3  0   0.212  17.5509   7.6940  40.3828
 TBH  H192  H  HCH3  0   0.225  18.0616   7.2212  38.7661
 TBH  H193  H  HCH3  0   0.223  19.1444   8.1502  39.7973
 TBH  H141  H  HOH1  0   0.448  22.9114  10.0759  42.0048
 TBH  H101  H  HNH1  0   0.345  18.5738  10.2258  41.3509
 TBH  H121  H  HCH1  0   0.226  18.5752  13.1315  41.0651
 TBH  H201  H  HOH1  0   0.456  20.2620  12.5206  39.7893
 TBH  H211  H  HCH1  0   0.246  16.4200  11.9895  40.8121
 TBH  H221  H  HNH1  0   0.348  17.6229  13.5554  38.7015
 TBH  H351  H  HCH1  0   0.204  15.0050  13.5839  39.9968
 TBH  H361  H  HOH1  0   0.440  17.1597  15.2707  40.5867
 TBH  H401  H  HCH3  0   0.236  13.0184  14.3706  38.8555
 TBH  H402  H  HCH3  0   0.242  12.4718  16.0086  39.2085
 TBH  H403  H  HCH3  0   0.237  13.4317  15.1444  40.3941
 TBH  H391  H  HCH3  0   0.233  15.1588  17.0388  40.4331
 TBH  H392  H  HCH3  0   0.218  14.1804  17.9452  39.2842
 TBH  H393  H  HCH3  0   0.225  15.8712  17.6094  38.9194
 TBH  H411  H  HCH3  0   0.230  13.9140  15.3151  36.6731
 TBH  H412  H  HCH3  0   0.230  15.1224  16.6064  36.6888
 TBH  H413  H  HCH3  0   0.221  13.4502  16.9581  37.1198
 TBH  H281  H  HCH2  0   0.240  17.3531   9.8594  39.7040
 TBH  H282  H  HCH2  0   0.243  17.4979  10.7934  38.2336
 TBH  H301  H  HCR6  0   0.239  15.2722   9.0441  40.4967
 TBH  H311  H  HCR6  0   0.249  12.8709   8.6586  40.1224
 TBH  H321  H  HCR6  0   0.250  11.6878   9.8562  38.3050
 TBH  H331  H  HCR6  0   0.246  12.9408  11.4318  36.8631
 TBH  H341  H  HCR6  0   0.237  15.3442  11.8098  37.2373

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
 TBH  O43  C27   double    1.211  0.020  1.211
 TBH  C27  O42   single    1.322  0.020  1.322
 TBH  C27  C6    single    1.486  0.020  1.486
 TBH  O42  H421  single    0.850  0.020  0.980
 TBH  C6   C5    aromatic  1.394  0.020  1.394
 TBH  C6   C1    aromatic  1.409  0.020  1.409
 TBH  C5   C4    aromatic  1.386  0.020  1.386
 TBH  C5   H51   single    0.930  0.020  1.080
 TBH  C1   O9    single    1.343  0.020  1.343
 TBH  C1   C2    aromatic  1.393  0.020  1.393
 TBH  O9   C23   single    1.402  0.020  1.402
 TBH  C23  C24   single    1.509  0.020  1.509
 TBH  C23  H231  single    0.970  0.020  1.090
 TBH  C23  H232  single    0.970  0.020  1.090
 TBH  C24  O25   double    1.205  0.020  1.205
 TBH  C24  O26   single    1.316  0.020  1.316
 TBH  O26  H261  single    0.850  0.020  0.980
 TBH  C2   C3    aromatic  1.386  0.020  1.386
 TBH  C2   H21   single    0.930  0.020  1.080
 TBH  C3   C4    aromatic  1.387  0.020  1.387
 TBH  C3   H31   single    0.930  0.020  1.080
 TBH  C4   C7    single    1.503  0.020  1.503
 TBH  C7   C8    single    1.538  0.020  1.538
 TBH  C7   H71   single    0.970  0.020  1.090
 TBH  C7   H72   single    0.970  0.020  1.090
 TBH  C8   C11   single    1.537  0.020  1.537
 TBH  C8   N10   single    1.456  0.020  1.456
 TBH  C8   H81   single    0.970  0.020  1.090
 TBH  C11  N13   single    1.436  0.020  1.436
 TBH  C11  O14   single    1.414  0.020  1.414
 TBH  C11  H111  single    0.970  0.020  1.090
 TBH  N13  C15   single    1.453  0.020  1.453
 TBH  N13  H131  single    0.890  0.020  1.040
 TBH  C15  C16   single    1.521  0.020  1.521
 TBH  C15  H151  single    0.970  0.020  1.090
 TBH  C15  H152  single    0.970  0.020  1.090
 TBH  C16  C17   single    1.526  0.020  1.526
 TBH  C16  H161  single    0.970  0.020  1.090
 TBH  C16  H162  single    0.970  0.020  1.090
 TBH  C17  C18   single    1.533  0.020  1.533
 TBH  C17  H171  single    0.970  0.020  1.090
 TBH  C17  H172  single    0.970  0.020  1.090
 TBH  C18  C19   single    1.523  0.020  1.523
 TBH  C18  H181  single    0.970  0.020  1.090
 TBH  C18  H182  single    0.970  0.020  1.090
 TBH  C19  H191  single    0.970  0.020  1.090
 TBH  C19  H192  single    0.970  0.020  1.090
 TBH  C19  H193  single    0.970  0.020  1.090
 TBH  O14  H141  single    0.850  0.020  0.980
 TBH  N10  C12   single    1.432  0.020  1.432
 TBH  N10  H101  single    0.890  0.020  1.040
 TBH  C12  O20   single    1.422  0.020  1.422
 TBH  C12  C21   single    1.532  0.020  1.532
 TBH  C12  H121  single    0.970  0.020  1.090
 TBH  O20  H201  single    0.850  0.020  0.980
 TBH  C21  N22   single    1.450  0.020  1.450
 TBH  C21  C28   single    1.540  0.020  1.540
 TBH  C21  H211  single    0.970  0.020  1.090
 TBH  N22  C35   single    1.422  0.020  1.422
 TBH  N22  H221  single    0.890  0.020  1.040
 TBH  C35  O36   single    1.410  0.020  1.410
 TBH  C35  O37   single    1.387  0.020  1.387
 TBH  C35  H351  single    0.970  0.020  1.090
 TBH  O36  H361  single    0.850  0.020  0.980
 TBH  O37  C38   single    1.435  0.020  1.435
 TBH  C38  C40   single    1.526  0.020  1.526
 TBH  C38  C39   single    1.529  0.020  1.529
 TBH  C38  C41   single    1.526  0.020  1.526
 TBH  C40  H401  single    0.970  0.020  1.090
 TBH  C40  H402  single    0.970  0.020  1.090
 TBH  C40  H403  single    0.970  0.020  1.090
 TBH  C39  H391  single    0.970  0.020  1.090
 TBH  C39  H392  single    0.970  0.020  1.090
 TBH  C39  H393  single    0.970  0.020  1.090
 TBH  C41  H411  single    0.970  0.020  1.090
 TBH  C41  H412  single    0.970  0.020  1.090
 TBH  C41  H413  single    0.970  0.020  1.090
 TBH  C28  C29   single    1.502  0.020  1.502
 TBH  C28  H281  single    0.970  0.020  1.090
 TBH  C28  H282  single    0.970  0.020  1.090
 TBH  C29  C30   aromatic  1.394  0.020  1.394
 TBH  C29  C34   aromatic  1.395  0.020  1.395
 TBH  C30  C31   aromatic  1.389  0.020  1.389
 TBH  C30  H301  single    0.930  0.020  1.080
 TBH  C31  C32   aromatic  1.389  0.020  1.389
 TBH  C31  H311  single    0.930  0.020  1.080
 TBH  C32  C33   aromatic  1.389  0.020  1.389
 TBH  C32  H321  single    0.930  0.020  1.080
 TBH  C33  C34   aromatic  1.388  0.020  1.388
 TBH  C33  H331  single    0.930  0.020  1.080
 TBH  C34  H341  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
 TBH  C6    C27  O42   114.99  3.000
 TBH  C6    C27  O43   122.62  3.000
 TBH  O42   C27  O43   122.38  3.000
 TBH  H421  O42  C27   108.99  3.000
 TBH  C1    C6   C5    118.76  3.000
 TBH  C1    C6   C27   125.36  3.000
 TBH  C5    C6   C27   115.88  3.000
 TBH  H51   C5   C4    119.03  3.000
 TBH  H51   C5   C6    118.05  3.000
 TBH  C4    C5   C6    122.92  3.000
 TBH  C2    C1   O9    122.77  3.000
 TBH  C2    C1   C6    118.77  3.000
 TBH  O9    C1   C6    118.45  3.000
 TBH  C23   O9   C1    118.83  3.000
 TBH  H232  C23  H231  107.11  3.000
 TBH  H232  C23  C24   107.32  3.000
 TBH  H231  C23  C24   107.42  3.000
 TBH  H232  C23  O9    112.05  3.000
 TBH  H231  C23  O9    112.07  3.000
 TBH  C24   C23  O9    110.61  3.000
 TBH  O26   C24  O25   124.77  3.000
 TBH  O26   C24  C23   114.28  3.000
 TBH  O25   C24  C23   120.95  3.000
 TBH  H261  O26  C24   109.69  3.000
 TBH  H21   C2   C3    118.30  3.000
 TBH  H21   C2   C1    121.07  3.000
 TBH  C3    C2   C1    120.62  3.000
 TBH  H31   C3   C4    119.91  3.000
 TBH  H31   C3   C2    118.30  3.000
 TBH  C4    C3   C2    121.79  3.000
 TBH  C7    C4   C3    121.93  3.000
 TBH  C7    C4   C5    120.94  3.000
 TBH  C3    C4   C5    117.13  3.000
 TBH  H72   C7   H71   105.71  3.000
 TBH  H72   C7   C8    109.54  3.000
 TBH  H71   C7   C8    106.25  3.000
 TBH  H72   C7   C4    109.87  3.000
 TBH  H71   C7   C4    109.44  3.000
 TBH  C8    C7   C4    115.53  3.000
 TBH  H81   C8   N10   107.99  3.000
 TBH  H81   C8   C11   107.26  3.000
 TBH  N10   C8   C11   110.64  3.000
 TBH  H81   C8   C7    107.61  3.000
 TBH  N10   C8   C7    108.64  3.000
 TBH  C11   C8   C7    114.47  3.000
 TBH  H111  C11  O14   109.69  3.000
 TBH  H111  C11  N13   106.24  3.000
 TBH  O14   C11  N13   115.16  3.000
 TBH  H111  C11  C8    107.11  3.000
 TBH  O14   C11  C8    108.07  3.000
 TBH  N13   C11  C8    110.30  3.000
 TBH  H131  N13  C15   109.37  3.000
 TBH  H131  N13  C11   110.36  3.000
 TBH  C15   N13  C11   115.51  3.000
 TBH  H152  C15  H151  106.05  3.000
 TBH  H152  C15  C16   110.38  3.000
 TBH  H151  C15  C16   107.43  3.000
 TBH  H152  C15  N13   108.44  3.000
 TBH  H151  C15  N13   112.81  3.000
 TBH  C16   C15  N13   111.59  3.000
 TBH  H162  C16  H161  105.64  3.000
 TBH  H162  C16  C17   109.14  3.000
 TBH  H161  C16  C17   108.75  3.000
 TBH  H162  C16  C15   107.81  3.000
 TBH  H161  C16  C15   108.34  3.000
 TBH  C17   C16  C15   116.61  3.000
 TBH  H172  C17  H171  105.83  3.000
 TBH  H172  C17  C18   108.79  3.000
 TBH  H171  C17  C18   109.47  3.000
 TBH  H172  C17  C16   107.12  3.000
 TBH  H171  C17  C16   109.83  3.000
 TBH  C18   C17  C16   115.35  3.000
 TBH  H182  C18  H181  105.63  3.000
 TBH  H182  C18  C19   109.89  3.000
 TBH  H181  C18  C19   107.89  3.000
 TBH  H182  C18  C17   109.65  3.000
 TBH  H181  C18  C17   108.90  3.000
 TBH  C19   C18  C17   114.49  3.000
 TBH  H193  C19  H192  107.66  3.000
 TBH  H193  C19  H191  107.37  3.000
 TBH  H192  C19  H191  107.47  3.000
 TBH  H193  C19  C18   112.53  3.000
 TBH  H192  C19  C18   111.42  3.000
 TBH  H191  C19  C18   110.17  3.000
 TBH  H141  O14  C11   108.17  3.000
 TBH  H101  N10  C12   113.54  3.000
 TBH  H101  N10  C8    109.67  3.000
 TBH  C12   N10  C8    116.47  3.000
 TBH  H121  C12  C21   107.28  3.000
 TBH  H121  C12  O20   109.07  3.000
 TBH  C21   C12  O20   106.69  3.000
 TBH  H121  C12  N10   106.39  3.000
 TBH  C21   C12  N10   111.41  3.000
 TBH  O20   C12  N10   115.72  3.000
 TBH  H201  O20  C12   109.06  3.000
 TBH  H211  C21  C28   107.86  3.000
 TBH  H211  C21  N22   108.70  3.000
 TBH  C28   C21  N22   109.03  3.000
 TBH  H211  C21  C12   105.96  3.000
 TBH  C28   C21  C12   113.14  3.000
 TBH  N22   C21  C12   111.94  3.000
 TBH  H221  N22  C35   113.16  3.000
 TBH  H221  N22  C21   112.48  3.000
 TBH  C35   N22  C21   117.20  3.000
 TBH  H351  C35  O37   112.56  3.000
 TBH  H351  C35  O36   103.71  3.000
 TBH  O37   C35  O36   112.24  3.000
 TBH  H351  C35  N22   107.74  3.000
 TBH  O37   C35  N22   105.37  3.000
 TBH  O36   C35  N22   115.32  3.000
 TBH  H361  O36  C35   108.80  3.000
 TBH  C38   O37  C35   121.04  3.000
 TBH  C41   C38  C39   109.36  3.000
 TBH  C41   C38  C40   109.27  3.000
 TBH  C39   C38  C40   110.60  3.000
 TBH  C41   C38  O37   103.83  3.000
 TBH  C39   C38  O37   110.92  3.000
 TBH  C40   C38  O37   112.61  3.000
 TBH  H403  C40  H402  106.98  3.000
 TBH  H403  C40  H401  108.47  3.000
 TBH  H402  C40  H401  107.71  3.000
 TBH  H403  C40  C38   112.96  3.000
 TBH  H402  C40  C38   109.14  3.000
 TBH  H401  C40  C38   111.36  3.000
 TBH  H393  C39  H392  107.66  3.000
 TBH  H393  C39  H391  108.33  3.000
 TBH  H392  C39  H391  107.73  3.000
 TBH  H393  C39  C38   110.78  3.000
 TBH  H392  C39  C38   109.97  3.000
 TBH  H391  C39  C38   112.22  3.000
 TBH  H413  C41  H412  107.73  3.000
 TBH  H413  C41  H411  107.96  3.000
 TBH  H412  C41  H411  108.21  3.000
 TBH  H413  C41  C38   110.62  3.000
 TBH  H412  C41  C38   111.13  3.000
 TBH  H411  C41  C38   111.06  3.000
 TBH  H282  C28  H281  106.36  3.000
 TBH  H282  C28  C29   110.67  3.000
 TBH  H281  C28  C29   108.83  3.000
 TBH  H282  C28  C21   108.99  3.000
 TBH  H281  C28  C21   110.89  3.000
 TBH  C29   C28  C21   111.01  3.000
 TBH  C34   C29  C30   118.26  3.000
 TBH  C34   C29  C28   121.47  3.000
 TBH  C30   C29  C28   120.23  3.000
 TBH  H301  C30  C31   119.39  3.000
 TBH  H301  C30  C29   119.47  3.000
 TBH  C31   C30  C29   121.14  3.000
 TBH  H311  C31  C32   120.10  3.000
 TBH  H311  C31  C30   119.88  3.000
 TBH  C32   C31  C30   120.03  3.000
 TBH  H321  C32  C33   120.30  3.000
 TBH  H321  C32  C31   120.28  3.000
 TBH  C33   C32  C31   119.42  3.000
 TBH  H331  C33  C34   119.70  3.000
 TBH  H331  C33  C32   119.96  3.000
 TBH  C34   C33  C32   120.34  3.000
 TBH  H341  C34  C33   119.75  3.000
 TBH  H341  C34  C29   119.43  3.000
 TBH  C33   C34  C29   120.82  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
 TBH  CONST_01  C3    C4   C5   C6      0.00   0.0  0
 TBH  CONST_02  C3    C2   C1   C6      0.00   0.0  0
 TBH  CONST_03  C2    C1   C6   C5      0.00   0.0  0
 TBH  CONST_04  C2    C3   C4   C5      0.00   0.0  0
 TBH  CONST_05  C4    C5   C6   C1      0.00   0.0  0
 TBH  CONST_06  C4    C3   C2   C1      0.00   0.0  0
 TBH  CONST_07  C32   C31  C30  C29     0.00   0.0  0
 TBH  CONST_08  C32   C33  C34  C29     0.00   0.0  0
 TBH  CONST_09  C33   C34  C29  C30     0.00   0.0  0
 TBH  CONST_10  C33   C32  C31  C30     0.00   0.0  0
 TBH  CONST_11  C34   C29  C30  C31     0.00   0.0  0
 TBH  CONST_12  C34   C33  C32  C31     0.00   0.0  0
 TBH  CONST_13  C4    C5   C6   C27   180.00   0.0  0
 TBH  CONST_14  C2    C1   C6   C27   180.00   0.0  0
 TBH  CONST_15  C7    C4   C5   C6    180.00   0.0  0
 TBH  CONST_16  O9    C1   C6   C5    180.00   0.0  0
 TBH  CONST_17  C3    C2   C1   O9    180.00   0.0  0
 TBH  CONST_18  C7    C4   C3   C2    180.00   0.0  0
 TBH  CONST_19  C31   C30  C29  C28   180.00   0.0  0
 TBH  CONST_20  C33   C34  C29  C28   180.00   0.0  0
 TBH  CONST_21  H21   C2   C1   C6    180.00   0.0  0
 TBH  CONST_22  H31   C3   C4   C5    180.00   0.0  0
 TBH  CONST_23  H51   C5   C6   C1    180.00   0.0  0
 TBH  CONST_24  H311  C31  C30  C29   180.00   0.0  0
 TBH  CONST_25  H331  C33  C34  C29   180.00   0.0  0
 TBH  CONST_26  H341  C34  C29  C30   180.00   0.0  0
 TBH  CONST_27  H321  C32  C31  C30   180.00   0.0  0
 TBH  CONST_28  H301  C30  C31  C32   180.00   0.0  0
 TBH  CONST_29  H421  O42  C27  C6    180.00   0.0  0
 TBH  CONST_30  H261  O26  C24  C23   180.00   0.0  0
 TBH  Var_01    C5    C6   C27  O43   -13.29  30.0  2
 TBH  Var_02    C8    C7   C4   C5     66.96  30.0  2
 TBH  Var_03    C2    C1   O9   C23     0.57  30.0  1
 TBH  Var_04    C30   C29  C28  C21   -98.07  30.0  2
 TBH  Var_05    C24   C23  O9   C1    179.90  30.0  3
 TBH  Var_06    O25   C24  C23  O9   -179.02  30.0  3
 TBH  Var_07    C16   C15  N13  C11   174.10  30.0  3
 TBH  Var_08    C17   C16  C15  N13    59.20  30.0  3
 TBH  Var_09    C18   C17  C16  C15    63.25  30.0  3
 TBH  Var_10    C19   C18  C17  C16   -91.07  30.0  3
 TBH  Var_11    C40   C38  O37  C35   -39.07  30.0  3
 TBH  Var_12    H191  C19  C18  C17   -58.22  30.0  3
 TBH  Var_13    H401  C40  C38  O37   -52.76  30.0  3
 TBH  Var_14    H391  C39  C38  O37   -68.37  30.0  3
 TBH  Var_15    H411  C41  C38  O37    62.93  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
 TBH  chir_01  C8   C7   C11  N10  negativ
 TBH  chir_02  C11  O14  N13  C8   negativ
 TBH  chir_03  C12  O20  N10  C21  positiv
 TBH  chir_04  C21  N22  C28  C12  negativ
 TBH  chir_05  C35  O36  O37  N22  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
 TBH  plan-1  C27   0.020
 TBH  plan-1  C6    0.020
 TBH  plan-1  C5    0.020
 TBH  plan-1  C1    0.020
 TBH  plan-1  O9    0.020
 TBH  plan-1  C2    0.020
 TBH  plan-1  C3    0.020
 TBH  plan-1  C4    0.020
 TBH  plan-1  C7    0.020
 TBH  plan-1  H51   0.020
 TBH  plan-1  H21   0.020
 TBH  plan-1  H31   0.020
 TBH  plan-2  C28   0.020
 TBH  plan-2  C29   0.020
 TBH  plan-2  C30   0.020
 TBH  plan-2  C31   0.020
 TBH  plan-2  C32   0.020
 TBH  plan-2  C33   0.020
 TBH  plan-2  C34   0.020
 TBH  plan-2  H301  0.020
 TBH  plan-2  H311  0.020
 TBH  plan-2  H321  0.020
 TBH  plan-2  H331  0.020
 TBH  plan-2  H341  0.020
 TBH  plan-3  O43   0.020
 TBH  plan-3  C27   0.020
 TBH  plan-3  O42   0.020
 TBH  plan-3  C6    0.020
 TBH  plan-3  H421  0.020
 TBH  plan-4  C23   0.020
 TBH  plan-4  C24   0.020
 TBH  plan-4  O25   0.020
 TBH  plan-4  O26   0.020
 TBH  plan-4  H261  0.020

