# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  1 17:58:43 2020
#   Inital geometry file: a 203 line input string
#   Ligand name: (1beta,1'alpha)-7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraran-2'-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2CC[N+](C)(C)[C@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4
#
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
 TUB  TUB  (1beta,1'alpha)-7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraran-2'-ium  ligand  86  45  .  2021-08-23  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TUB
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
 TUB  C1    C  CR6   0   0.346   3.8400  -1.4573  -0.5971
 TUB  C2    C  CR6   0   0.273   3.1944  -1.0536   0.5835
 TUB  C3    C  CR16  0  -0.360   3.3081   0.2494   1.0149
 TUB  C4    C  CR6   0   0.091   4.0832   1.1846   0.3255
 TUB  C5    C  CR6   0   0.064   4.7735   0.7752  -0.8079
 TUB  C6    C  CR16  0  -0.437   4.6269  -0.5349  -1.2692
 TUB  C7    C  CH1   0  -0.166   4.1715   2.6183   0.8070
 TUB  N8    N  NT    0  -0.403   5.4124   3.2686   0.4096
 TUB  C9    C  CH2   0  -0.340   5.6557   3.1327  -1.0177
 TUB  C10   C  CH2   0  -0.524   5.7608   1.6847  -1.4910
 TUB  C11   C  CR6   0   0.224  -3.5967   2.2979   0.1681
 TUB  C12   C  CR6   0   0.326  -4.7393   2.3195  -0.6469
 TUB  C13   C  CR16  0  -0.427  -5.3545   1.1350  -1.0054
 TUB  C14   C  CR6   0   0.071  -4.8269  -0.0904  -0.5997
 TUB  C15   C  CR6   0  -0.078  -3.6581  -0.1278   0.1442
 TUB  C16   C  CR6   0   0.243  -3.0647   1.0743   0.5416
 TUB  C17   C  CH2   0  -0.542  -5.6329  -1.3345  -0.8514
 TUB  C18   C  CH2   0  -0.349  -4.9669  -2.6253  -0.4169
 TUB  C20   C  CH1   0  -0.140  -3.0029  -1.4353   0.5123
 TUB  O21   O  O2    0  -0.525   2.5151  -1.9588   1.3633
 TUB  C22   C  CR6   0   0.299   1.4531  -2.6215   0.8036
 TUB  C23   C  CH2   0  -0.494   2.9764   3.4775   0.3396
 TUB  C24   C  C     0   0.118   1.6349   2.8647   0.6087
 TUB  C25   C  CR16  0  -0.365   0.3092  -1.9488   0.4178
 TUB  C26   C  CR6   0   0.141  -0.7695  -2.6241  -0.1566
 TUB  C27   C  CR16  0  -0.324  -0.6374  -3.9907  -0.3638
 TUB  C28   C  CR16  0  -0.377   0.4888  -4.6803   0.0616
 TUB  C29   C  CR6   0   0.297   1.5414  -4.0102   0.6699
 TUB  C30   C  C1    0  -0.302   1.1159   2.7891   1.8991
 TUB  C31   C  C1    0  -0.318  -0.1058   2.1863   2.1489
 TUB  C32   C  C1    0  -0.325  -0.3465   1.7233  -0.2008
 TUB  C33   C  C1    0  -0.284   0.8847   2.3213  -0.4275
 TUB  O34   O  O2    0  -0.512  -2.0115   1.0292   1.4079
 TUB  C35   C  CH2   0  -0.586  -1.9942  -1.8569  -0.5888
 TUB  O36   O  O2    0  -0.487  -5.1624   3.5541  -0.9729
 TUB  O37   O  O2    0  -0.457   3.6683  -2.7353  -0.9684
 TUB  O38   O  OH1   0  -0.615   2.6449  -4.6215   1.1249
 TUB  C39   C  C     0   0.360  -0.8343   1.6564   1.0940
 TUB  C42   C  CH3   0  -0.525   6.5420   2.8354   1.2085
 TUB  O43   O  OH1   0  -0.611  -3.0154   3.4252   0.6109
 TUB  C45   C  CH3   0  -0.435  -6.3691   3.6882  -1.7016
 TUB  C46   C  CH3   0  -0.435   4.2688  -3.1808  -2.1652
 TUB  H3    H  HCR6  0   0.254   2.8046   0.5332   1.9313
 TUB  H6    H  HCR6  0   0.270   5.1678  -0.8282  -2.1610
 TUB  H7    H  HCH1  0   0.247   4.1482   2.6140   1.9024
 TUB  H9    H  HCH2  0   0.243   4.8565   3.6365  -1.5640
 TUB  H9A   H  HCH2  0   0.245   6.5727   3.6707  -1.2669
 TUB  H10   H  HCH2  0   0.247   6.7666   1.2992  -1.2936
 TUB  H10A  H  HCH2  0   0.253   5.6355   1.6412  -2.5758
 TUB  H13   H  HCR6  0   0.287  -6.2679   1.1407  -1.5868
 TUB  H17   H  HCH2  0   0.282  -6.5908  -1.2258  -0.3373
 TUB  H18   H  HCH2  0   0.309  -4.3432  -3.0395  -1.2050
 TUB  H20   H  HCH1  0   0.326  -2.4720  -1.3455   1.4610
 TUB  H23   H  HCH2  0   0.249   3.0612   4.4474   0.8361
 TUB  H23A  H  HCH2  0   0.244   3.0608   3.6644  -0.7319
 TUB  H25   H  HCR6  0   0.271   0.2713  -0.8729   0.5542
 TUB  H27   H  HCR6  0   0.259  -1.4186  -4.5452  -0.8683
 TUB  H28   H  HCR6  0   0.274   0.5529  -5.7506  -0.0989
 TUB  H30   H  H     0   0.254   1.6708   3.2091   2.7302
 TUB  H31   H  H     0   0.264  -0.4981   2.1343   3.1567
 TUB  H32   H  H     0   0.275  -0.9064   1.3137  -1.0335
 TUB  H33   H  H     0   0.250   1.2669   2.3615  -1.4403
 TUB  H35   H  HCH2  0   0.296  -2.5055  -2.3786  -1.3996
 TUB  H35A  H  HCH2  0   0.302  -1.6616  -0.9229  -1.0445
 TUB  HO38  H  HOH1  0   0.474   2.5912  -5.5683   0.9543
 TUB  H40   H  HCH3  0   0.298  -2.7567  -3.6436   1.9099
 TUB  H40A  H  HCH3  0   0.284  -3.1131  -4.2575   0.2783
 TUB  H40B  H  HCH3  0   0.307  -4.3258  -4.4000   1.5490
 TUB  H41   H  HCH3  0   0.305  -5.3501  -1.0224   1.7673
 TUB  H41A  H  HCH3  0   0.301  -4.2732  -1.9418   2.8312
 TUB  H41B  H  HCH3  0   0.299  -5.7045  -2.7249   2.1232
 TUB  H42   H  HCH3  0   0.201   6.7599   1.7597   1.1511
 TUB  H42A  H  HCH3  0   0.233   7.4388   3.3713   0.8928
 TUB  H42B  H  HCH3  0   0.235   6.3656   3.0774   2.2577
 TUB  HO43  H  HOH1  0   0.478  -3.5187   4.1936   0.3135
 TUB  H45   H  HCH3  0   0.235  -6.2974   3.2187  -2.6853
 TUB  H45A  H  HCH3  0   0.235  -7.2152   3.2579  -1.1609
 TUB  H45B  H  HCH3  0   0.267  -6.5352   4.7543  -1.8291
 TUB  H46   H  HCH3  0   0.227   3.9156  -2.6172  -3.0331
 TUB  H46A  H  HCH3  0   0.227   5.3595  -3.1177  -2.1257
 TUB  H46B  H  HCH3  0   0.260   3.9830  -4.2230  -2.2827
 TUB  N19   N  NT    1  -0.397  -4.0978  -2.4537   0.7908
 TUB  H401  H  HCH2  0   0.299  -5.8740  -1.4331  -1.9112
 TUB  H411  H  HCH2  0   0.320  -5.7121  -3.3798  -0.1702
 TUB  C40   C  CH3   0  -0.544  -3.5265  -3.7779   1.1556
 TUB  C41   C  CH3   0  -0.552  -4.9152  -1.9974   1.9562

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
 TUB  C1   C2    single    1.405  0.020  1.405
 TUB  C2   C3    aromatic  1.377  0.020  1.377
 TUB  C2   O21   single    1.374  0.020  1.374
 TUB  C3   H3    single    0.930  0.020  1.080
 TUB  C4   C3    aromatic  1.397  0.020  1.397
 TUB  C4   C7    single    1.515  0.020  1.515
 TUB  C5   C4    single    1.389  0.020  1.389
 TUB  C6   C1    aromatic  1.386  0.020  1.386
 TUB  C6   C5    aromatic  1.397  0.020  1.397
 TUB  C6   H6    single    0.930  0.020  1.080
 TUB  C7   C23   single    1.544  0.020  1.544
 TUB  C7   H7    single    0.970  0.020  1.090
 TUB  N8   C7    single    1.456  0.020  1.456
 TUB  C9   N8    single    1.454  0.020  1.454
 TUB  C9   H9    single    0.970  0.020  1.090
 TUB  C9   H9A   single    0.970  0.020  1.090
 TUB  C10  C5    single    1.506  0.020  1.506
 TUB  C10  C9    single    1.527  0.020  1.527
 TUB  C10  H10   single    0.970  0.020  1.090
 TUB  C10  H10A  single    0.970  0.020  1.090
 TUB  C11  O43   single    1.343  0.020  1.343
 TUB  C11  C12   aromatic  1.404  0.020  1.404
 TUB  C12  O36   single    1.345  0.020  1.345
 TUB  C13  C12   aromatic  1.382  0.020  1.382
 TUB  C13  H13   single    0.930  0.020  1.080
 TUB  C14  C13   aromatic  1.395  0.020  1.395
 TUB  C15  C14   single    1.386  0.020  1.386
 TUB  C16  C11   single    1.386  0.020  1.386
 TUB  C16  C15   aromatic  1.398  0.020  1.398
 TUB  C17  C14   single    1.504  0.020  1.504
 TUB  C17  H17   single    0.970  0.020  1.090
 TUB  C18  C17   single    1.516  0.020  1.516
 TUB  C18  H18   single    0.970  0.020  1.090
 TUB  N19  C18   single    1.498  0.020  1.498
 TUB  N19  C40   single    1.488  0.020  1.488
 TUB  C20  C15   single    1.508  0.020  1.508
 TUB  C20  N19   single    1.521  0.020  1.521
 TUB  C20  H20   single    0.970  0.020  1.090
 TUB  C22  O21   single    1.371  0.020  1.371
 TUB  C22  C25   aromatic  1.382  0.020  1.382
 TUB  C23  C24   single    1.499  0.020  1.499
 TUB  C23  H23   single    0.970  0.020  1.090
 TUB  C23  H23A  single    0.970  0.020  1.090
 TUB  C24  C33   aromatic  1.390  0.020  1.390
 TUB  C24  C30   aromatic  1.393  0.020  1.393
 TUB  C25  C26   aromatic  1.396  0.020  1.396
 TUB  C25  H25   single    0.930  0.020  1.080
 TUB  C26  C35   single    1.508  0.020  1.508
 TUB  C27  C26   single    1.389  0.020  1.389
 TUB  C27  H27   single    0.930  0.020  1.080
 TUB  C28  C27   aromatic  1.387  0.020  1.387
 TUB  C28  H28   single    0.930  0.020  1.080
 TUB  C29  C22   single    1.398  0.020  1.398
 TUB  C29  C28   aromatic  1.388  0.020  1.388
 TUB  C30  C31   aromatic  1.385  0.020  1.385
 TUB  C30  H30   single    0.930  0.020  1.080
 TUB  C31  C39   aromatic  1.387  0.020  1.387
 TUB  C31  H31   single    0.930  0.020  1.080
 TUB  C32  C39   aromatic  1.385  0.020  1.385
 TUB  C32  H32   single    0.930  0.020  1.080
 TUB  C33  C32   aromatic  1.387  0.020  1.387
 TUB  C33  H33   single    0.930  0.020  1.080
 TUB  O34  C16   single    1.364  0.020  1.364
 TUB  C35  C20   single    1.552  0.020  1.552
 TUB  C35  H35   single    0.970  0.020  1.090
 TUB  C35  H35A  single    0.970  0.020  1.090
 TUB  O36  C45   single    1.416  0.020  1.416
 TUB  O37  C1    single    1.342  0.020  1.342
 TUB  O38  C29   single    1.341  0.020  1.341
 TUB  O38  HO38  single    0.850  0.020  0.980
 TUB  C39  O34   single    1.370  0.020  1.370
 TUB  C40  H40   single    0.970  0.020  1.090
 TUB  C40  H40A  single    0.970  0.020  1.090
 TUB  C40  H40B  single    0.970  0.020  1.090
 TUB  C41  N19   single    1.495  0.020  1.495
 TUB  C41  H41   single    0.970  0.020  1.090
 TUB  C41  H41A  single    0.970  0.020  1.090
 TUB  C41  H41B  single    0.970  0.020  1.090
 TUB  C42  N8    single    1.450  0.020  1.450
 TUB  C42  H42   single    0.970  0.020  1.090
 TUB  C42  H42A  single    0.970  0.020  1.090
 TUB  C42  H42B  single    0.970  0.020  1.090
 TUB  O43  HO43  single    0.850  0.020  0.980
 TUB  C45  H45   single    0.970  0.020  1.090
 TUB  C45  H45A  single    0.970  0.020  1.090
 TUB  C45  H45B  single    0.970  0.020  1.090
 TUB  C46  O37   single    1.411  0.020  1.411
 TUB  C46  H46   single    0.970  0.020  1.090
 TUB  C46  H46A  single    0.970  0.020  1.090
 TUB  C46  H46B  single    0.970  0.020  1.090
 TUB  C17  H401  single    0.970  0.020  1.090
 TUB  C18  H411  single    0.970  0.020  1.090

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
 TUB  O37   C1   C6    124.90  3.000
 TUB  O37   C1   C2    116.58  3.000
 TUB  C6    C1   C2    118.50  3.000
 TUB  O21   C2   C3    119.09  3.000
 TUB  O21   C2   C1    120.98  3.000
 TUB  C3    C2   C1    119.81  3.000
 TUB  H3    C3   C4    120.00  3.000
 TUB  C4    C3   C2    121.65  3.000
 TUB  H3    C3   C2    118.32  3.000
 TUB  C7    C4   C5    120.62  3.000
 TUB  C5    C4   C3    118.77  3.000
 TUB  C7    C4   C3    120.61  3.000
 TUB  C10   C5   C6    119.04  3.000
 TUB  C10   C5   C4    121.20  3.000
 TUB  C6    C5   C4    119.60  3.000
 TUB  H6    C6   C5    118.25  3.000
 TUB  H6    C6   C1    120.16  3.000
 TUB  C5    C6   C1    121.57  3.000
 TUB  H7    C7   C23   106.75  3.000
 TUB  H7    C7   N8    107.02  3.000
 TUB  C23   C7   N8    109.17  3.000
 TUB  N8    C7   C4    112.68  3.000
 TUB  H7    C7   C4    108.23  3.000
 TUB  C23   C7   C4    112.65  3.000
 TUB  C42   N8   C9    112.49  3.000
 TUB  C42   N8   C7    112.34  3.000
 TUB  C9    N8   C7    111.63  3.000
 TUB  H9A   C9   H9    105.86  3.000
 TUB  H9A   C9   C10   109.80  3.000
 TUB  H9    C9   C10   109.46  3.000
 TUB  C10   C9   N8    113.85  3.000
 TUB  H9A   C9   N8    108.56  3.000
 TUB  H9    C9   N8    109.00  3.000
 TUB  H10A  C10  H10   105.68  3.000
 TUB  H10A  C10  C9    109.72  3.000
 TUB  H10   C10  C9    109.95  3.000
 TUB  H10A  C10  C5    110.55  3.000
 TUB  H10   C10  C5    107.92  3.000
 TUB  C9    C10  C5    112.76  3.000
 TUB  O43   C11  C16   119.08  3.000
 TUB  C16   C11  C12   118.86  3.000
 TUB  O43   C11  C12   122.05  3.000
 TUB  O36   C12  C13   125.71  3.000
 TUB  C13   C12  C11   119.99  3.000
 TUB  O36   C12  C11   114.26  3.000
 TUB  H13   C13  C14   118.68  3.000
 TUB  C14   C13  C12   120.61  3.000
 TUB  H13   C13  C12   120.69  3.000
 TUB  C17   C14  C15   121.31  3.000
 TUB  C17   C14  C13   118.40  3.000
 TUB  C15   C14  C13   119.93  3.000
 TUB  C20   C15  C16   119.45  3.000
 TUB  C20   C15  C14   121.38  3.000
 TUB  C16   C15  C14   119.16  3.000
 TUB  O34   C16  C15   118.66  3.000
 TUB  O34   C16  C11   119.79  3.000
 TUB  C15   C16  C11   121.31  3.000
 TUB  H401  C17  H17   105.79  3.000
 TUB  H401  C17  C18   107.37  3.000
 TUB  H17   C17  C18   109.57  3.000
 TUB  H401  C17  C14   110.84  3.000
 TUB  C18   C17  C14   114.90  3.000
 TUB  H17   C17  C14   107.99  3.000
 TUB  H411  C18  N19   107.09  3.000
 TUB  H411  C18  H18   107.04  3.000
 TUB  N19   C18  H18   107.17  3.000
 TUB  H411  C18  C17   110.76  3.000
 TUB  N19   C18  C17   112.85  3.000
 TUB  H18   C18  C17   111.63  3.000
 TUB  N19   C20  H20   104.25  3.000
 TUB  H20   C20  C35   108.85  3.000
 TUB  N19   C20  C35   114.58  3.000
 TUB  C35   C20  C15   110.17  3.000
 TUB  H20   C20  C15   110.63  3.000
 TUB  N19   C20  C15   108.21  3.000
 TUB  C22   O21  C2    118.00  3.000
 TUB  C29   C22  C25   120.60  3.000
 TUB  C29   C22  O21   118.05  3.000
 TUB  C25   C22  O21   121.32  3.000
 TUB  H23A  C23  H23   106.75  3.000
 TUB  H23A  C23  C24   108.40  3.000
 TUB  H23   C23  C24   110.52  3.000
 TUB  H23A  C23  C7    109.43  3.000
 TUB  H23   C23  C7    107.23  3.000
 TUB  C24   C23  C7    114.25  3.000
 TUB  C33   C24  C30   117.92  3.000
 TUB  C30   C24  C23   121.46  3.000
 TUB  C33   C24  C23   120.60  3.000
 TUB  H25   C25  C26   120.28  3.000
 TUB  H25   C25  C22   118.45  3.000
 TUB  C26   C25  C22   121.26  3.000
 TUB  C35   C26  C27   122.34  3.000
 TUB  C27   C26  C25   117.64  3.000
 TUB  C35   C26  C25   119.95  3.000
 TUB  H27   C27  C28   118.29  3.000
 TUB  C28   C27  C26   121.37  3.000
 TUB  H27   C27  C26   120.33  3.000
 TUB  H28   C28  C29   119.77  3.000
 TUB  C29   C28  C27   120.66  3.000
 TUB  H28   C28  C27   119.55  3.000
 TUB  O38   C29  C28   123.55  3.000
 TUB  O38   C29  C22   118.18  3.000
 TUB  C28   C29  C22   118.27  3.000
 TUB  H30   C30  C31   118.80  3.000
 TUB  H30   C30  C24   119.91  3.000
 TUB  C31   C30  C24   121.29  3.000
 TUB  H31   C31  C39   119.95  3.000
 TUB  H31   C31  C30   120.56  3.000
 TUB  C39   C31  C30   119.49  3.000
 TUB  H32   C32  C39   121.20  3.000
 TUB  H32   C32  C33   119.73  3.000
 TUB  C39   C32  C33   119.08  3.000
 TUB  H33   C33  C32   118.81  3.000
 TUB  H33   C33  C24   119.47  3.000
 TUB  C32   C33  C24   121.72  3.000
 TUB  C39   O34  C16   120.17  3.000
 TUB  H35A  C35  H35   103.98  3.000
 TUB  H35A  C35  C26   107.91  3.000
 TUB  H35   C35  C26   110.50  3.000
 TUB  H35A  C35  C20   105.18  3.000
 TUB  H35   C35  C20   110.64  3.000
 TUB  C26   C35  C20   117.56  3.000
 TUB  C45   O36  C12   118.67  3.000
 TUB  C46   O37  C1    118.74  3.000
 TUB  HO38  O38  C29   110.00  3.000
 TUB  O34   C39  C32   122.59  3.000
 TUB  O34   C39  C31   116.86  3.000
 TUB  C32   C39  C31   120.50  3.000
 TUB  H42B  C42  H42A  107.58  3.000
 TUB  H42B  C42  H42   107.42  3.000
 TUB  H42A  C42  H42   107.61  3.000
 TUB  H42B  C42  N8    109.73  3.000
 TUB  H42A  C42  N8    109.52  3.000
 TUB  H42   C42  N8    114.72  3.000
 TUB  HO43  O43  C11   109.92  3.000
 TUB  H45B  C45  H45A  109.03  3.000
 TUB  H45B  C45  H45   109.04  3.000
 TUB  H45A  C45  H45   109.10  3.000
 TUB  H45B  C45  O36   106.48  3.000
 TUB  H45A  C45  O36   111.59  3.000
 TUB  H45   C45  O36   111.52  3.000
 TUB  H46B  C46  H46A  108.76  3.000
 TUB  H46B  C46  H46   108.87  3.000
 TUB  H46A  C46  H46   108.74  3.000
 TUB  H46B  C46  O37   106.40  3.000
 TUB  H46A  C46  O37   112.07  3.000
 TUB  H46   C46  O37   111.90  3.000
 TUB  C41   N19  C40   106.89  3.000
 TUB  C41   N19  C20   109.39  3.000
 TUB  C40   N19  C20   111.37  3.000
 TUB  C41   N19  C18   110.26  3.000
 TUB  C20   N19  C18   110.29  3.000
 TUB  C40   N19  C18   108.58  3.000
 TUB  N19   C40  H40B  108.42  3.000
 TUB  H40B  C40  H40A  108.71  3.000
 TUB  N19   C40  H40A  110.03  3.000
 TUB  H40B  C40  H40   109.92  3.000
 TUB  H40A  C40  H40   110.32  3.000
 TUB  N19   C40  H40   109.42  3.000
 TUB  N19   C41  H41B  108.22  3.000
 TUB  H41B  C41  H41A  109.86  3.000
 TUB  N19   C41  H41A  108.69  3.000
 TUB  H41B  C41  H41   109.73  3.000
 TUB  H41A  C41  H41   109.34  3.000
 TUB  N19   C41  H41   110.98  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
 TUB  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 TUB  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 TUB  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 TUB  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 TUB  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 TUB  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 TUB  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 TUB  CONST_08  C14  C15  C16  C11     0.00   0.0  0
 TUB  CONST_09  C15  C16  C11  C12     0.00   0.0  0
 TUB  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 TUB  CONST_11  C16  C11  C12  C13     0.00   0.0  0
 TUB  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 TUB  CONST_13  C27  C26  C25  C22     0.00   0.0  0
 TUB  CONST_14  C27  C28  C29  C22     0.00   0.0  0
 TUB  CONST_15  C39  C32  C33  C24     0.00   0.0  0
 TUB  CONST_16  C39  C31  C30  C24     0.00   0.0  0
 TUB  CONST_17  C28  C29  C22  C25     0.00   0.0  0
 TUB  CONST_18  C28  C27  C26  C25     0.00   0.0  0
 TUB  CONST_19  C29  C22  C25  C26     0.00   0.0  0
 TUB  CONST_20  C29  C28  C27  C26     0.00   0.0  0
 TUB  CONST_21  C32  C33  C24  C30     0.00   0.0  0
 TUB  CONST_22  C32  C39  C31  C30     0.00   0.0  0
 TUB  CONST_23  C33  C24  C30  C31     0.00   0.0  0
 TUB  CONST_24  C33  C32  C39  C31     0.00   0.0  0
 TUB  CONST_25  O37  C1   C2   C3    180.00   0.0  0
 TUB  CONST_26  O37  C1   C6   C5    180.00   0.0  0
 TUB  CONST_27  O43  C11  C12  C13   180.00   0.0  0
 TUB  CONST_28  O36  C12  C13  C14   180.00   0.0  0
 TUB  CONST_29  O43  C11  C16  C15   180.00   0.0  0
 TUB  CONST_30  O36  C12  C11  C16   180.00   0.0  0
 TUB  CONST_31  O37  C1   C2   O21     0.00   0.0  0
 TUB  CONST_32  O38  C29  C22  O21     0.00   0.0  0
 TUB  CONST_33  O38  C29  C22  C25   180.00   0.0  0
 TUB  CONST_34  O38  C29  C28  C27   180.00   0.0  0
 TUB  CONST_35  O43  C11  C16  O34     0.00   0.0  0
 TUB  CONST_36  H3   C3   C2   C1    180.00   0.0  0
 TUB  CONST_37  H6   C6   C1   C2    180.00   0.0  0
 TUB  CONST_38  H13  C13  C12  C11   180.00   0.0  0
 TUB  CONST_39  H25  C25  C22  O21     0.00   0.0  0
 TUB  CONST_40  H28  C28  C29  C22   180.00   0.0  0
 TUB  CONST_41  H33  C33  C24  C23     0.00   0.0  0
 TUB  CONST_42  H30  C30  C24  C23     0.00   0.0  0
 TUB  CONST_43  H32  C32  C33  C24   180.00   0.0  0
 TUB  CONST_44  H31  C31  C30  C24   180.00   0.0  0
 TUB  CONST_45  H27  C27  C26  C25   180.00   0.0  0
 TUB  Var_01    C25  C22  O21  C2    -65.41  30.0  1
 TUB  Var_02    C9   C10  C5   C4    -13.47  30.0  1
 TUB  Var_03    N8   C9   C10  C5     39.07  30.0  1
 TUB  Var_04    C33  C24  C23  C7   -106.03  30.0  1
 TUB  Var_05    C10  C9   N8   C7    -59.67  30.0  1
 TUB  Var_06    C18  C17  C14  C13   178.24  30.0  1
 TUB  Var_07    N19  C18  C17  C14    32.57  30.0  1
 TUB  Var_08    C31  C39  O34  C16   147.22  30.0  1
 TUB  Var_09    C20  N19  C18  C17   -59.32  30.0  1
 TUB  Var_10    C25  C26  C35  C20   -78.58  30.0  1
 TUB  Var_11    H42  C42  N8   C7     60.57  30.0  3
 TUB  Var_12    H40  C40  N19  C18   169.69  30.0  3
 TUB  Var_13    H41  C41  N19  C18   -63.26  30.0  3
 TUB  Var_14    H46  C46  O37  C1    -59.80  30.0  3
 TUB  Var_15    H45  C45  O36  C12   -62.82  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
 TUB  chir_01  C7   C4   C23  N8   positiv
 TUB  chir_02  C20  C15  N19  C35  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
 TUB  plan-1  C1   0.020
 TUB  plan-1  C2   0.020
 TUB  plan-1  C3   0.020
 TUB  plan-1  C4   0.020
 TUB  plan-1  C5   0.020
 TUB  plan-1  C6   0.020
 TUB  plan-1  C7   0.020
 TUB  plan-1  C10  0.020
 TUB  plan-1  O21  0.020
 TUB  plan-1  O37  0.020
 TUB  plan-1  H3   0.020
 TUB  plan-1  H6   0.020
 TUB  plan-2  C11  0.020
 TUB  plan-2  C12  0.020
 TUB  plan-2  C13  0.020
 TUB  plan-2  C14  0.020
 TUB  plan-2  C15  0.020
 TUB  plan-2  C16  0.020
 TUB  plan-2  C17  0.020
 TUB  plan-2  C20  0.020
 TUB  plan-2  O34  0.020
 TUB  plan-2  O36  0.020
 TUB  plan-2  O43  0.020
 TUB  plan-2  H13  0.020
 TUB  plan-3  O21  0.020
 TUB  plan-3  C22  0.020
 TUB  plan-3  C25  0.020
 TUB  plan-3  C26  0.020
 TUB  plan-3  C27  0.020
 TUB  plan-3  C28  0.020
 TUB  plan-3  C29  0.020
 TUB  plan-3  C35  0.020
 TUB  plan-3  O38  0.020
 TUB  plan-3  H25  0.020
 TUB  plan-3  H27  0.020
 TUB  plan-3  H28  0.020
 TUB  plan-4  C23  0.020
 TUB  plan-4  C24  0.020
 TUB  plan-4  C30  0.020
 TUB  plan-4  C31  0.020
 TUB  plan-4  C32  0.020
 TUB  plan-4  C33  0.020
 TUB  plan-4  O34  0.020
 TUB  plan-4  C39  0.020
 TUB  plan-4  H30  0.020
 TUB  plan-4  H31  0.020
 TUB  plan-4  H32  0.020
 TUB  plan-4  H33  0.020

