# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:56:08 2022
#   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  88  43  .  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_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  -0.601  -3.6249  -2.4234   2.9036
 TBH  C27   C  C      0   0.374  -2.6669  -1.6330   2.8370
 TBH  O42   O  OC    -1  -0.592  -2.3062  -0.8031   3.6926
 TBH  C6    C  CR6    0  -0.111  -1.8031  -1.7346   1.5927
 TBH  C5    C  CR16   0  -0.319  -0.4718  -2.0938   1.7202
 TBH  C1    C  CR6    0   0.351  -2.3231  -1.4991   0.3098
 TBH  O9    O  O2     0  -0.443  -3.6007  -1.0832   0.2463
 TBH  C23   C  CH2    0  -0.335  -4.0966  -0.6240  -0.9924
 TBH  C24   C  C      0   0.389  -5.5087  -0.0375  -0.8447
 TBH  O25   O  O      0  -0.585  -6.0855  -0.1334   0.2476
 TBH  O26   O  OC    -1  -0.630  -5.9433   0.4758  -1.8962
 TBH  C2    C  CR16   0  -0.373  -1.5027  -1.6789  -0.8000
 TBH  C3    C  CR16   0  -0.337  -0.1785  -2.0795  -0.6388
 TBH  C4    C  CR6    0   0.113   0.3656  -2.2845   0.6198
 TBH  C7    C  CH2    0  -0.566   1.8267  -2.5922   0.8041
 TBH  C8    C  CH1    0  -0.108   2.5794  -1.3807   1.3845
 TBH  C11   C  CH1    0   0.223   4.0992  -1.6035   1.4719
 TBH  N13   N  NH1    0  -0.635   4.6564  -1.7244   0.1514
 TBH  C15   C  CH2    0  -0.250   6.0984  -1.5579   0.0866
 TBH  C16   C  CH2    0  -0.442   6.5995  -1.6764  -1.3437
 TBH  C17   C  CH2    0  -0.410   8.1074  -1.4896  -1.4553
 TBH  C18   C  CH2    0  -0.418   8.6239  -1.6190  -2.8829
 TBH  C19   C  CH3    0  -0.661  10.1308  -1.4272  -2.9863
 TBH  O14   O  OH1    0  -0.673   4.4209  -2.7275   2.2545
 TBH  N10   N  NH1    0  -0.659   2.3022  -0.1789   0.6119
 TBH  C12   C  CH1    0   0.206   1.7300   0.9414   1.3064
 TBH  O20   O  OH1    0  -0.672   2.7251   1.8458   1.7365
 TBH  C21   C  CH1    0  -0.135   0.6551   1.6217   0.4350
 TBH  N22   N  NH1    0  -0.605  -0.0516   2.6987   1.0804
 TBH  C35   C  CH1    0   0.405  -0.9127   2.4078   2.1793
 TBH  O36   O  OH1    0  -0.669  -0.2818   2.3641   3.4296
 TBH  O37   O  O2     0  -0.525  -1.9153   3.3818   2.2614
 TBH  C38   C  CT     0   0.198  -3.1533   3.1483   1.5726
 TBH  C40   C  CH3    0  -0.680  -4.0108   2.1806   2.3852
 TBH  C39   C  CH3    0  -0.660  -3.8217   4.5164   1.5114
 TBH  C41   C  CH3    0  -0.664  -2.9571   2.6127   0.1574
 TBH  C28   C  CH2    0  -0.573   1.2232   2.1425  -0.8932
 TBH  C29   C  CR6    0   0.182   0.1410   2.5742  -1.8408
 TBH  C30   C  CR16   0  -0.317  -0.1240   3.9182  -2.0810
 TBH  C31   C  CR16   0  -0.246  -1.1525   4.3016  -2.9329
 TBH  C32   C  CR16   0  -0.271  -1.9372   3.3406  -3.5551
 TBH  C33   C  CR16   0  -0.235  -1.6802   1.9946  -3.3250
 TBH  C34   C  CR16   0  -0.293  -0.6479   1.6193  -2.4784
 TBH  H51   H  HCR6   0   0.232  -0.0713  -2.2452   2.7175
 TBH  H231  H  HCH2   0   0.224  -3.4399   0.1474  -1.4135
 TBH  H232  H  HCH2   0   0.219  -4.1369  -1.4420  -1.7256
 TBH  H21   H  HCR6   0   0.263  -1.8712  -1.5103  -1.8027
 TBH  H31   H  HCR6   0   0.247   0.4361  -2.2130  -1.5226
 TBH  H71   H  HCH2   0   0.248   2.2716  -2.8742  -0.1539
 TBH  H72   H  HCH2   0   0.248   1.9503  -3.4446   1.4766
 TBH  H81   H  HCH1   0   0.234   2.2291  -1.2329   2.4136
 TBH  H111  H  HCH1   0   0.199   4.5220  -0.7472   2.0233
 TBH  H131  H  HNH1   0   0.344   4.2159  -1.0184  -0.4290
 TBH  H151  H  HCH2   0   0.215   6.5704  -2.3324   0.6964
 TBH  H152  H  HCH2   0   0.187   6.4206  -0.5920   0.5093
 TBH  H161  H  HCH2   0   0.211   6.0958  -0.9299  -1.9683
 TBH  H162  H  HCH2   0   0.215   6.3174  -2.6552  -1.7436
 TBH  H171  H  HCH2   0   0.208   8.6131  -2.2258  -0.8207
 TBH  H172  H  HCH2   0   0.209   8.3830  -0.5065  -1.0579
 TBH  H181  H  HCH2   0   0.211   8.1184  -0.8858  -3.5190
 TBH  H182  H  HCH2   0   0.211   8.3519  -2.6024  -3.2789
 TBH  H191  H  HCH3   0   0.216  10.4276  -0.4405  -2.6264
 TBH  H192  H  HCH3   0   0.216  10.6654  -2.1690  -2.3899
 TBH  H193  H  HCH3   0   0.225  10.4770  -1.5212  -4.0164
 TBH  H141  H  HOH1   0   0.441   4.2324  -3.5118   1.7261
 TBH  H101  H  HNH1   0   0.369   1.7561  -0.4083  -0.2064
 TBH  H121  H  HCH1   0   0.222   1.2360   0.6128   2.2281
 TBH  H201  H  HOH1   0   0.435   3.3496   1.9505   1.0101
 TBH  H211  H  HCH1   0   0.250  -0.0848   0.8412   0.2161
 TBH  H221  H  HNH1   0   0.340   0.5277   3.5165   1.2284
 TBH  H351  H  HCH1   0   0.214  -1.3248   1.4018   2.0367
 TBH  H361  H  HOH1   0   0.437   0.2965   3.1306   3.5181
 TBH  H401  H  HCH3   0   0.208  -4.2741   2.6123   3.3533
 TBH  H402  H  HCH3   0   0.222  -4.9308   1.9400   1.8518
 TBH  H403  H  HCH3   0   0.258  -3.4991   1.2345   2.5626
 TBH  H391  H  HCH3   0   0.224  -3.2369   5.2154   0.9102
 TBH  H392  H  HCH3   0   0.218  -4.8119   4.4344   1.0613
 TBH  H393  H  HCH3   0   0.224  -3.9462   4.9425   2.5091
 TBH  H411  H  HCH3   0   0.228  -2.5525   1.6007   0.1561
 TBH  H412  H  HCH3   0   0.216  -3.9243   2.5638  -0.3453
 TBH  H413  H  HCH3   0   0.257  -2.2905   3.2395  -0.4321
 TBH  H281  H  HCH2   0   0.247   1.8996   2.9790  -0.6923
 TBH  H282  H  HCH2   0   0.252   1.8328   1.3710  -1.3704
 TBH  H301  H  HCR6   0   0.236   0.4780   4.6764  -1.5938
 TBH  H311  H  HCR6   0   0.247  -1.3441   5.3530  -3.1067
 TBH  H321  H  HCR6   0   0.247  -2.7427   3.6366  -4.2152
 TBH  H331  H  HCR6   0   0.244  -2.2848   1.2372  -3.8080
 TBH  H341  H  HCR6   0   0.240  -0.4571   0.5664  -2.3012

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   deloc     1.244  0.020  1.244
 TBH  C27  O42   deloc     1.245  0.020  1.245
 TBH  C27  C6    single    1.518  0.020  1.518
 TBH  C6   C5    aromatic  1.385  0.020  1.385
 TBH  C6   C1    aromatic  1.404  0.020  1.404
 TBH  C5   C4    aromatic  1.396  0.020  1.396
 TBH  C5   H51   single    0.930  0.020  1.080
 TBH  C1   O9    single    1.345  0.020  1.345
 TBH  C1   C2    aromatic  1.392  0.020  1.392
 TBH  O9   C23   single    1.411  0.020  1.411
 TBH  C23  C24   single    1.536  0.020  1.536
 TBH  C23  H231  single    0.970  0.020  1.090
 TBH  C23  H232  single    0.970  0.020  1.090
 TBH  C24  O25   deloc     1.239  0.020  1.239
 TBH  C24  O26   deloc     1.248  0.020  1.248
 TBH  C2   C3    aromatic  1.393  0.020  1.393
 TBH  C2   H21   single    0.930  0.020  1.080
 TBH  C3   C4    aromatic  1.386  0.020  1.386
 TBH  C3   H31   single    0.930  0.020  1.080
 TBH  C4   C7    single    1.504  0.020  1.504
 TBH  C7   C8    single    1.540  0.020  1.540
 TBH  C7   H71   single    0.970  0.020  1.090
 TBH  C7   H72   single    0.970  0.020  1.090
 TBH  C8   C11   single    1.539  0.020  1.539
 TBH  C8   N10   single    1.455  0.020  1.455
 TBH  C8   H81   single    0.970  0.020  1.090
 TBH  C11  N13   single    1.438  0.020  1.438
 TBH  C11  O14   single    1.407  0.020  1.407
 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    1.520  0.020  1.520
 TBH  C15  H151  single    0.970  0.020  1.090
 TBH  C15  H152  single    0.970  0.020  1.090
 TBH  C16  C17   single    1.524  0.020  1.524
 TBH  C16  H161  single    0.970  0.020  1.090
 TBH  C16  H162  single    0.970  0.020  1.090
 TBH  C17  C18   single    1.524  0.020  1.524
 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    1.437  0.020  1.437
 TBH  N10  H101  single    0.890  0.020  1.040
 TBH  C12  O20   single    1.412  0.020  1.412
 TBH  C12  C21   single    1.542  0.020  1.542
 TBH  C12  H121  single    0.970  0.020  1.090
 TBH  O20  H201  single    0.850  0.020  0.980
 TBH  C21  N22   single    1.441  0.020  1.441
 TBH  C21  C28   single    1.536  0.020  1.536
 TBH  C21  H211  single    0.970  0.020  1.090
 TBH  N22  C35   single    1.426  0.020  1.426
 TBH  N22  H221  single    0.890  0.020  1.040
 TBH  C35  O36   single    1.401  0.020  1.401
 TBH  C35  O37   single    1.400  0.020  1.400
 TBH  C35  H351  single    0.970  0.020  1.090
 TBH  O36  H361  single    0.850  0.020  0.980
 TBH  O37  C38   single    1.436  0.020  1.436
 TBH  C38  C40   single    1.527  0.020  1.527
 TBH  C38  C39   single    1.524  0.020  1.524
 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  1.391  0.020  1.391
 TBH  C29  C34   aromatic  1.393  0.020  1.393
 TBH  C30  C31   aromatic  1.390  0.020  1.390
 TBH  C30  H301  single    0.930  0.020  1.080
 TBH  C31  C32   aromatic  1.388  0.020  1.388
 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  1.387  0.020  1.387
 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   116.29  3.000
 TBH  C6    C27  O43   116.08  3.000
 TBH  O42   C27  O43   127.57  3.000
 TBH  C1    C6   C5    118.93  3.000
 TBH  C1    C6   C27   121.79  3.000
 TBH  C5    C6   C27   119.27  3.000
 TBH  H51   C5   C4    118.95  3.000
 TBH  H51   C5   C6    118.39  3.000
 TBH  C4    C5   C6    122.65  3.000
 TBH  C2    C1   O9    124.21  3.000
 TBH  C2    C1   C6    119.24  3.000
 TBH  O9    C1   C6    116.54  3.000
 TBH  C23   O9   C1    118.42  3.000
 TBH  H232  C23  H231  106.81  3.000
 TBH  H232  C23  C24   108.33  3.000
 TBH  H231  C23  C24   108.58  3.000
 TBH  H232  C23  O9    110.87  3.000
 TBH  H231  C23  O9    110.82  3.000
 TBH  C24   C23  O9    111.28  3.000
 TBH  O26   C24  O25   127.77  3.000
 TBH  O26   C24  C23   113.33  3.000
 TBH  O25   C24  C23   118.90  3.000
 TBH  H21   C2   C3    118.43  3.000
 TBH  H21   C2   C1    121.22  3.000
 TBH  C3    C2   C1    120.36  3.000
 TBH  H31   C3   C4    119.94  3.000
 TBH  H31   C3   C2    118.67  3.000
 TBH  C4    C3   C2    121.38  3.000
 TBH  C7    C4   C3    121.51  3.000
 TBH  C7    C4   C5    120.93  3.000
 TBH  C3    C4   C5    117.39  3.000
 TBH  H72   C7   H71   106.98  3.000
 TBH  H72   C7   C8    109.06  3.000
 TBH  H71   C7   C8    109.53  3.000
 TBH  H72   C7   C4    110.17  3.000
 TBH  H71   C7   C4    109.91  3.000
 TBH  C8    C7   C4    111.10  3.000
 TBH  H81   C8   N10   109.02  3.000
 TBH  H81   C8   C11   106.36  3.000
 TBH  N10   C8   C11   109.75  3.000
 TBH  H81   C8   C7    107.67  3.000
 TBH  N10   C8   C7    110.88  3.000
 TBH  C11   C8   C7    112.97  3.000
 TBH  H111  C11  O14   104.74  3.000
 TBH  H111  C11  N13   112.08  3.000
 TBH  O14   C11  N13   110.79  3.000
 TBH  H111  C11  C8    107.14  3.000
 TBH  O14   C11  C8    111.91  3.000
 TBH  N13   C11  C8    110.04  3.000
 TBH  H131  N13  C15   109.01  3.000
 TBH  H131  N13  C11   107.37  3.000
 TBH  C15   N13  C11   114.57  3.000
 TBH  H152  C15  H151  106.31  3.000
 TBH  H152  C15  C16   109.43  3.000
 TBH  H151  C15  C16   109.11  3.000
 TBH  H152  C15  N13   111.92  3.000
 TBH  H151  C15  N13   108.81  3.000
 TBH  C16   C15  N13   111.11  3.000
 TBH  H162  C16  H161  106.40  3.000
 TBH  H162  C16  C17   109.76  3.000
 TBH  H161  C16  C17   109.24  3.000
 TBH  H162  C16  C15   109.19  3.000
 TBH  H161  C16  C15   109.37  3.000
 TBH  C17   C16  C15   112.68  3.000
 TBH  H172  C17  H171  106.06  3.000
 TBH  H172  C17  C18   109.32  3.000
 TBH  H171  C17  C18   109.22  3.000
 TBH  H172  C17  C16   109.41  3.000
 TBH  H171  C17  C16   109.39  3.000
 TBH  C18   C17  C16   113.19  3.000
 TBH  H182  C18  H181  106.07  3.000
 TBH  H182  C18  C19   109.55  3.000
 TBH  H181  C18  C19   109.47  3.000
 TBH  H182  C18  C17   109.33  3.000
 TBH  H181  C18  C17   109.33  3.000
 TBH  C19   C18  C17   112.86  3.000
 TBH  H193  C19  H192  107.58  3.000
 TBH  H193  C19  H191  107.63  3.000
 TBH  H192  C19  H191  107.52  3.000
 TBH  H193  C19  C18   111.56  3.000
 TBH  H192  C19  C18   111.22  3.000
 TBH  H191  C19  C18   111.14  3.000
 TBH  H141  O14  C11   107.48  3.000
 TBH  H101  N10  C12   110.69  3.000
 TBH  H101  N10  C8    110.21  3.000
 TBH  C12   N10  C8    117.59  3.000
 TBH  H121  C12  C21   107.05  3.000
 TBH  H121  C12  O20   104.68  3.000
 TBH  C21   C12  O20   112.39  3.000
 TBH  H121  C12  N10   110.62  3.000
 TBH  C21   C12  N10   110.39  3.000
 TBH  O20   C12  N10   111.47  3.000
 TBH  H201  O20  C12   107.26  3.000
 TBH  H211  C21  C28   108.55  3.000
 TBH  H211  C21  N22   106.88  3.000
 TBH  C28   C21  N22   108.39  3.000
 TBH  H211  C21  C12   105.60  3.000
 TBH  C28   C21  C12   112.36  3.000
 TBH  N22   C21  C12   114.74  3.000
 TBH  H221  N22  C35   113.41  3.000
 TBH  H221  N22  C21   112.86  3.000
 TBH  C35   N22  C21   119.27  3.000
 TBH  H351  C35  O37   112.13  3.000
 TBH  H351  C35  O36   104.87  3.000
 TBH  O37   C35  O36   106.96  3.000
 TBH  H351  C35  N22   108.29  3.000
 TBH  O37   C35  N22   109.61  3.000
 TBH  O36   C35  N22   114.97  3.000
 TBH  H361  O36  C35   109.09  3.000
 TBH  C38   O37  C35   118.43  3.000
 TBH  C41   C38  C39   109.53  3.000
 TBH  C41   C38  C40   110.08  3.000
 TBH  C39   C38  C40   110.12  3.000
 TBH  C41   C38  O37   113.03  3.000
 TBH  C39   C38  O37   104.56  3.000
 TBH  C40   C38  O37   109.39  3.000
 TBH  H403  C40  H402  106.51  3.000
 TBH  H403  C40  H401  108.17  3.000
 TBH  H402  C40  H401  108.50  3.000
 TBH  H403  C40  C38   111.90  3.000
 TBH  H402  C40  C38   110.69  3.000
 TBH  H401  C40  C38   110.89  3.000
 TBH  H393  C39  H392  107.63  3.000
 TBH  H393  C39  H391  108.32  3.000
 TBH  H392  C39  H391  107.89  3.000
 TBH  H393  C39  C38   111.32  3.000
 TBH  H392  C39  C38   110.32  3.000
 TBH  H391  C39  C38   111.22  3.000
 TBH  H413  C41  H412  108.61  3.000
 TBH  H413  C41  H411  107.86  3.000
 TBH  H412  C41  H411  106.67  3.000
 TBH  H413  C41  C38   112.27  3.000
 TBH  H412  C41  C38   109.22  3.000
 TBH  H411  C41  C38   112.01  3.000
 TBH  H282  C28  H281  105.96  3.000
 TBH  H282  C28  C29   109.23  3.000
 TBH  H281  C28  C29   109.97  3.000
 TBH  H282  C28  C21   110.16  3.000
 TBH  H281  C28  C21   109.21  3.000
 TBH  C29   C28  C21   112.12  3.000
 TBH  C34   C29  C30   118.39  3.000
 TBH  C34   C29  C28   119.98  3.000
 TBH  C30   C29  C28   121.61  3.000
 TBH  H301  C30  C31   119.59  3.000
 TBH  H301  C30  C29   119.51  3.000
 TBH  C31   C30  C29   120.90  3.000
 TBH  H311  C31  C32   120.03  3.000
 TBH  H311  C31  C30   119.82  3.000
 TBH  C32   C31  C30   120.15  3.000
 TBH  H321  C32  C33   120.23  3.000
 TBH  H321  C32  C31   120.31  3.000
 TBH  C33   C32  C31   119.47  3.000
 TBH  H331  C33  C34   119.90  3.000
 TBH  H331  C33  C32   120.03  3.000
 TBH  C34   C33  C32   120.06  3.000
 TBH  H341  C34  C33   119.57  3.000
 TBH  H341  C34  C29   119.41  3.000
 TBH  C33   C34  C29   121.02  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  Var_01    C5    C6   C27  O43  -117.00  30.0  2
 TBH  Var_02    C8    C7   C4   C5    -68.26  30.0  2
 TBH  Var_03    C2    C1   O9   C23    -9.06  30.0  1
 TBH  Var_04    C30   C29  C28  C21   105.38  30.0  2
 TBH  Var_05    C24   C23  O9   C1   -173.28  30.0  3
 TBH  Var_06    O25   C24  C23  O9     -6.34  30.0  3
 TBH  Var_07    C16   C15  N13  C11  -179.01  30.0  3
 TBH  Var_08    C17   C16  C15  N13   179.27  30.0  3
 TBH  Var_09    C18   C17  C16  C15   179.47  30.0  3
 TBH  Var_10    C19   C18  C17  C16   179.85  30.0  3
 TBH  Var_11    C40   C38  O37  C35    78.49  30.0  3
 TBH  Var_12    H191  C19  C18  C17   -59.70  30.0  3
 TBH  Var_13    H401  C40  C38  O37    63.01  30.0  3
 TBH  Var_14    H391  C39  C38  O37    64.19  30.0  3
 TBH  Var_15    H411  C41  C38  O37    68.32  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-4  C23   0.020
 TBH  plan-4  C24   0.020
 TBH  plan-4  O25   0.020
 TBH  plan-4  O26   0.020

