# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Sep 20 19:29:23 2022
#   Inital geometry file: a 221 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1C[C@H](N2[C@H]1C=C[C@H]3CCN([C@@H]3C2=O)C(=O)[C@@H]4CC[C@H]5C=C[C@]6(CCCN6C(=O)[C@H](Cc7ccccc7Cl)NC(C)=O)C(=O)N45)C(O)=O
#
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
 8TB  8TB  "(3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid"  ligand  91  49  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8TB
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
 8TB  C11  C   C     0   0.576   9.9319  20.8433  19.5215
 8TB  C12  C   CH1   0  -0.197   9.0817  19.6519  19.0900
 8TB  C13  C   CH2   0  -0.534   9.3364  19.4008  17.5833
 8TB  C15  C   CR6   0  -0.112   8.6492  16.9860  17.1615
 8TB  C17  C   CR16  0  -0.231   6.3243  17.8032  15.9256
 8TB  C19  C   CR16  0  -0.200   7.7569  16.0360  16.6885
 8TB  C20  C   C     0   0.563  14.1782  24.1924  17.1215
 8TB  C21  C   CH1   0  -0.151  15.5227  24.4469  15.1318
 8TB  C22  C   CH2   0  -0.282  13.2688  25.2927  15.0446
 8TB  C23  C   CH2   0  -0.465  13.7656  25.0267  13.6299
 8TB  C24  C   CH2   0  -0.452  12.3335  25.9005  19.7924
 8TB  C25  C   C     0   0.567  16.7655  25.0484  15.7456
 8TB  C10  C   CR15  0  -0.183  12.9031  24.5679  17.8614
 8TB  C14  C   CR6   0   0.231   8.4160  18.3529  17.0334
 8TB  C16  C   CR16  0  -0.320   7.2337  18.7352  16.4016
 8TB  C18  C   CR16  0  -0.277   6.5864  16.4488  16.0708
 8TB  C2   C   CR15  0  -0.211  19.1776  25.1153  15.6662
 8TB  C26  C   C1    0  -0.129  11.5894  22.6309  21.3038
 8TB  C27  C   CR15  0  -0.056  12.7666  24.5172  20.2667
 8TB  C28  C   C1    0  -0.280  11.9416  23.9061  21.3446
 8TB  C29  C   CH2   0  -0.469  13.3120  19.6412  19.9894
 8TB  C3   C   CH2   0  -0.458  20.1787  24.0989  15.1112
 8TB  C30  C   CH2   0  -0.283  11.8320  19.2956  20.0485
 8TB  C31  C   C     0   0.617  12.3352  22.4639  18.9115
 8TB  C33  C   CH3   0  -0.780   5.3889  19.5839  19.8655
 8TB  C34  C   CH2   0  -0.459  13.3723  20.9966  20.6755
 8TB  C35  C   CT    0  -0.078  12.0772  21.7116  20.2223
 8TB  C4   C   CR15  0  -0.294  19.5596  23.6804  13.7853
 8TB  C49  C   CH3   0  -0.661  20.0851  22.3640  13.2439
 8TB  C5   C   CR15  0  -0.051  18.0492  23.6518  14.0864
 8TB  C6   C   C1    0  -0.221  17.2588  23.9233  12.8327
 8TB  C7   C   C1    0  -0.192  16.1044  24.5660  12.6852
 8TB  C8   C   CH1   0  -0.331  15.2786  25.1422  13.7868
 8TB  C9   C   CH2   0  -0.485  12.9978  26.0015  18.4233
 8TB  N1   N   NR5   0  -0.491  17.9106  24.6211  15.1809
 8TB  N2   N   NT    0  -0.498  14.3101  24.6886  15.8775
 8TB  N3   N   NR5   0  -0.503  12.7053  23.7440  19.0341
 8TB  N4   N   NH1   0  -0.617   7.7000  19.9573  19.3370
 8TB  N5   N   NT    0  -0.495  11.1756  20.5988  19.9605
 8TB  O3   O   O     0  -0.483  12.2354  21.9140  17.8251
 8TB  O4   O   O     0  -0.485   9.4876  21.9782  19.4196
 8TB  O5   O   O     0  -0.483   7.1156  17.9457  20.1886
 8TB  CL   CL  CL    0  -0.130  10.0951  16.4208  17.9448
 8TB  H12  H   HCH1  0   0.290   9.3318  18.7574  19.6595
 8TB  H13  H   HCH2  0   0.271  10.3826  19.1358  17.4201
 8TB  H2A  H   HCH2  0   0.277   9.1673  20.3374  17.0477
 8TB  H17  H   HCR6  0   0.260   5.4151  18.1349  15.4418
 8TB  H19  H   HCR6  0   0.277   7.9727  14.9824  16.8051
 8TB  H21  H   HCH1  0   0.288  15.6605  23.3702  14.9766
 8TB  H96  H   HCH2  0   0.250  13.1838  26.3654  15.2378
 8TB  H97  H   HCH2  0   0.265  12.2959  24.8388  15.2245
 8TB  H23  H   HCH2  0   0.265  13.3606  25.7346  12.9079
 8TB  H95  H   HCH2  0   0.249  13.4904  24.0178  13.3125
 8TB  H24  H   HCH2  0   0.259  12.6486  26.6880  20.4757
 8TB  H4A  H   HCH2  0   0.246  11.2455  25.9389  19.7026
 8TB  H10  H   HCR5  0   0.285  12.0315  24.4717  17.2103
 8TB  H16  H   HCR6  0   0.259   7.0279  19.7920  16.2823
 8TB  H18  H   HCR6  0   0.265   5.8870  15.7096  15.7037
 8TB  H22  H   HCR5  0   0.302  19.1988  25.1365  16.7577
 8TB  H26  H   H     0   0.263  11.0104  22.1801  22.1016
 8TB  H27  H   HCR5  0   0.267  13.8099  24.5784  20.6079
 8TB  H28  H   H     0   0.262  11.6667  24.5391  22.1794
 8TB  H29  H   HCH2  0   0.260  13.9255  18.8914  20.4866
 8TB  H37  H   HCH2  0   0.248  13.6434  19.7132  18.9533
 8TB  H31  H   HCH2  0   0.260  20.2278  23.2473  15.7941
 8TB  H32  H   HCH2  0   0.272  21.1875  24.4969  15.0066
 8TB  H30  H   HCH2  0   0.252  11.5758  18.8043  20.9908
 8TB  H36  H   HCH2  0   0.253  11.5400  18.6354  19.2348
 8TB  H34  H   HCH3  0   0.259   4.7150  18.8113  20.2252
 8TB  H35  H   HCH3  0   0.264   5.3161  20.4485  20.5269
 8TB  H33  H   HCH3  0   0.261   5.0613  19.9047  18.8759
 8TB  H39  H   HCH2  0   0.261  13.3442  20.8729  21.7604
 8TB  H38  H   HCH2  0   0.268  14.2624  21.5779  20.4346
 8TB  H41  H   HCR5  0   0.257  19.7435  24.4670  13.0454
 8TB  H94  H   HCH3  0   0.241  21.1535  22.4293  13.0378
 8TB  H49  H   HCH3  0   0.227  19.9273  21.5583  13.9633
 8TB  H93  H   HCH3  0   0.239  19.5891  22.0844  12.3133
 8TB  H5   H   HCR5  0   0.270  17.7943  22.6499  14.4602
 8TB  H6   H   H     0   0.255  17.7239  23.5229  11.9372
 8TB  H7   H   H     0   0.253  15.7178  24.6941  11.6795
 8TB  H8   H   HCH1  0   0.279  15.5146  26.2097  13.8919
 8TB  H91  H   HCH2  0   0.254  14.0417  26.3037  18.5333
 8TB  H92  H   HCH2  0   0.271  12.5157  26.7219  17.7649
 8TB  H42  H   HNH1  0   0.397   7.3717  20.8606  19.0304
 8TB  H1   H   HOH1  0   0.481  20.6496  27.9530  15.4330
 8TB  C32  C   C     0   0.509   6.8060  19.0664  19.8168
 8TB  O6   O   O     0  -0.480  15.0588  23.5370  17.6547
 8TB  O7   O   O     0  -0.475  16.7411  25.9035  16.6144
 8TB  C1   C   C     0   0.554  19.4512  26.5141  15.1439
 8TB  O1   O   OH1   0  -0.591  20.4540  27.0787  15.8033
 8TB  O2   O   O     0  -0.425  18.8637  27.0367  14.2337

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
 8TB  C7   C6   double    1.329  0.020  1.329
 8TB  C7   C8   single    1.492  0.020  1.492
 8TB  C6   C5   single    1.507  0.020  1.507
 8TB  C49  C4   single    1.517  0.020  1.517
 8TB  C23  C8   single    1.525  0.020  1.525
 8TB  C23  C22  single    1.523  0.020  1.523
 8TB  C8   C21  single    1.534  0.020  1.534
 8TB  C4   C5   single    1.540  0.020  1.540
 8TB  C4   C3   single    1.522  0.020  1.522
 8TB  C5   N1   single    1.469  0.020  1.469
 8TB  O2   C1   double    1.203  0.020  1.203
 8TB  C22  N2   single    1.464  0.020  1.464
 8TB  C21  C25  single    1.511  0.020  1.511
 8TB  C21  N2   single    1.444  0.020  1.444
 8TB  N1   C25  single    1.346  0.020  1.346
 8TB  N1   C2   single    1.444  0.020  1.444
 8TB  C3   C2   single    1.531  0.020  1.531
 8TB  C1   C2   single    1.518  0.020  1.518
 8TB  C1   O1   single    1.326  0.020  1.326
 8TB  C25  O7   double    1.219  0.020  1.219
 8TB  N2   C20  single    1.346  0.020  1.346
 8TB  C17  C18  aromatic  1.387  0.020  1.387
 8TB  C17  C16  aromatic  1.386  0.020  1.386
 8TB  C18  C19  aromatic  1.386  0.020  1.386
 8TB  C16  C14  aromatic  1.394  0.020  1.394
 8TB  C19  C15  aromatic  1.387  0.020  1.387
 8TB  C14  C15  aromatic  1.393  0.020  1.393
 8TB  C14  C13  single    1.499  0.020  1.499
 8TB  C15  CL   single    1.739  0.020  1.739
 8TB  C20  O6   double    1.220  0.020  1.220
 8TB  C20  C10  single    1.521  0.020  1.521
 8TB  C13  C12  single    1.549  0.020  1.549
 8TB  O3   C31  double    1.222  0.020  1.222
 8TB  C10  C9   single    1.543  0.020  1.543
 8TB  C10  N3   single    1.447  0.020  1.447
 8TB  C9   C24  single    1.525  0.020  1.525
 8TB  C31  N3   single    1.338  0.020  1.338
 8TB  C31  C35  single    1.533  0.020  1.533
 8TB  N3   C27  single    1.456  0.020  1.456
 8TB  C12  C11  single    1.526  0.020  1.526
 8TB  C12  N4   single    1.436  0.020  1.436
 8TB  O4   C11  double    1.223  0.020  1.223
 8TB  C11  N5   single    1.341  0.020  1.341
 8TB  N4   C32  single    1.350  0.020  1.350
 8TB  C24  C27  single    1.525  0.020  1.525
 8TB  N5   C30  single    1.462  0.020  1.462
 8TB  N5   C35  single    1.456  0.020  1.456
 8TB  C29  C30  single    1.521  0.020  1.521
 8TB  C29  C34  single    1.520  0.020  1.520
 8TB  C35  C34  single    1.547  0.020  1.547
 8TB  C35  C26  single    1.501  0.020  1.501
 8TB  C27  C28  single    1.489  0.020  1.489
 8TB  C32  C33  single    1.509  0.020  1.509
 8TB  C32  O5   double    1.221  0.020  1.221
 8TB  C26  C28  double    1.324  0.020  1.324
 8TB  C12  H12  single    0.970  0.020  1.090
 8TB  C13  H13  single    0.970  0.020  1.090
 8TB  C13  H2A  single    0.970  0.020  1.090
 8TB  C17  H17  single    0.930  0.020  1.080
 8TB  C19  H19  single    0.930  0.020  1.080
 8TB  C21  H21  single    0.970  0.020  1.090
 8TB  C22  H96  single    0.970  0.020  1.090
 8TB  C22  H97  single    0.970  0.020  1.090
 8TB  C23  H23  single    0.970  0.020  1.090
 8TB  C23  H95  single    0.970  0.020  1.090
 8TB  C24  H24  single    0.970  0.020  1.090
 8TB  C24  H4A  single    0.970  0.020  1.090
 8TB  C10  H10  single    0.970  0.020  1.090
 8TB  C16  H16  single    0.930  0.020  1.080
 8TB  C18  H18  single    0.930  0.020  1.080
 8TB  C2   H22  single    0.970  0.020  1.090
 8TB  C26  H26  single    0.930  0.020  1.080
 8TB  C27  H27  single    0.970  0.020  1.090
 8TB  C28  H28  single    0.930  0.020  1.080
 8TB  C29  H29  single    0.970  0.020  1.090
 8TB  C29  H37  single    0.970  0.020  1.090
 8TB  C3   H31  single    0.970  0.020  1.090
 8TB  C3   H32  single    0.970  0.020  1.090
 8TB  C30  H30  single    0.970  0.020  1.090
 8TB  C30  H36  single    0.970  0.020  1.090
 8TB  C33  H34  single    0.970  0.020  1.090
 8TB  C33  H35  single    0.970  0.020  1.090
 8TB  C33  H33  single    0.970  0.020  1.090
 8TB  C34  H39  single    0.970  0.020  1.090
 8TB  C34  H38  single    0.970  0.020  1.090
 8TB  C4   H41  single    0.970  0.020  1.090
 8TB  C49  H94  single    0.970  0.020  1.090
 8TB  C49  H49  single    0.970  0.020  1.090
 8TB  C49  H93  single    0.970  0.020  1.090
 8TB  C5   H5   single    0.970  0.020  1.090
 8TB  C6   H6   single    0.930  0.020  1.080
 8TB  C7   H7   single    0.930  0.020  1.080
 8TB  C8   H8   single    0.970  0.020  1.090
 8TB  C9   H91  single    0.970  0.020  1.090
 8TB  C9   H92  single    0.970  0.020  1.090
 8TB  N4   H42  single    0.860  0.020  1.020
 8TB  O1   H1   single    0.850  0.020  0.980

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
 8TB  O4   C11  N5   122.23  3.000
 8TB  N5   C11  C12  117.83  3.000
 8TB  O4   C11  C12  119.90  3.000
 8TB  H12  C12  N4   107.79  3.000
 8TB  H12  C12  C13  109.74  3.000
 8TB  N4   C12  C13  111.10  3.000
 8TB  H12  C12  C11  111.43  3.000
 8TB  N4   C12  C11  108.74  3.000
 8TB  C13  C12  C11  108.06  3.000
 8TB  H2A  C13  H13  106.46  3.000
 8TB  H2A  C13  C14  108.93  3.000
 8TB  H13  C13  C14  111.34  3.000
 8TB  H2A  C13  C12  108.21  3.000
 8TB  H13  C13  C12  110.03  3.000
 8TB  C14  C13  C12  111.67  3.000
 8TB  CL   C15  C14  119.99  3.000
 8TB  CL   C15  C19  117.78  3.000
 8TB  C14  C15  C19  122.24  3.000
 8TB  H17  C17  C18  120.33  3.000
 8TB  H17  C17  C16  119.91  3.000
 8TB  C18  C17  C16  119.76  3.000
 8TB  H19  C19  C18  120.43  3.000
 8TB  H19  C19  C15  120.15  3.000
 8TB  C18  C19  C15  119.43  3.000
 8TB  O6   C20  N2   122.09  3.000
 8TB  O6   C20  C10  121.66  3.000
 8TB  N2   C20  C10  116.15  3.000
 8TB  H21  C21  N2   110.06  3.000
 8TB  H21  C21  C8   109.94  3.000
 8TB  N2   C21  C8   104.08  3.000
 8TB  H21  C21  C25  110.18  3.000
 8TB  N2   C21  C25  114.48  3.000
 8TB  C8   C21  C25  107.86  3.000
 8TB  H97  C22  H96  108.08  3.000
 8TB  H97  C22  N2   111.69  3.000
 8TB  H96  C22  N2   111.08  3.000
 8TB  H97  C22  C23  111.86  3.000
 8TB  H96  C22  C23  111.16  3.000
 8TB  N2   C22  C23  102.97  3.000
 8TB  H95  C23  H23  108.29  3.000
 8TB  H95  C23  C8   110.45  3.000
 8TB  H23  C23  C8   112.81  3.000
 8TB  H95  C23  C22  110.43  3.000
 8TB  H23  C23  C22  112.39  3.000
 8TB  C8   C23  C22  102.40  3.000
 8TB  H4A  C24  H24  108.32  3.000
 8TB  H4A  C24  C9   110.96  3.000
 8TB  H24  C24  C9   112.91  3.000
 8TB  H4A  C24  C27  109.89  3.000
 8TB  H24  C24  C27  112.25  3.000
 8TB  C9   C24  C27  102.45  3.000
 8TB  O7   C25  N1   122.58  3.000
 8TB  O7   C25  C21  123.51  3.000
 8TB  N1   C25  C21  113.76  3.000
 8TB  H10  C10  N3   108.90  3.000
 8TB  H10  C10  C9   110.36  3.000
 8TB  N3   C10  C9   104.02  3.000
 8TB  H10  C10  C20  110.93  3.000
 8TB  N3   C10  C20  111.61  3.000
 8TB  C9   C10  C20  110.80  3.000
 8TB  C16  C14  C15  116.93  3.000
 8TB  C15  C14  C13  123.33  3.000
 8TB  C16  C14  C13  119.69  3.000
 8TB  H16  C16  C14  118.59  3.000
 8TB  H16  C16  C17  119.56  3.000
 8TB  C14  C16  C17  121.84  3.000
 8TB  H18  C18  C19  119.58  3.000
 8TB  H18  C18  C17  120.63  3.000
 8TB  C19  C18  C17  119.80  3.000
 8TB  H22  C2   N1   111.08  3.000
 8TB  H22  C2   C3   111.26  3.000
 8TB  N1   C2   C3   102.99  3.000
 8TB  H22  C2   C1   108.81  3.000
 8TB  C3   C2   C1   111.67  3.000
 8TB  N1   C2   C1   110.97  3.000
 8TB  H26  C26  C35  116.69  3.000
 8TB  H26  C26  C28  121.34  3.000
 8TB  C35  C26  C28  121.73  3.000
 8TB  H27  C27  N3   109.40  3.000
 8TB  H27  C27  C28  108.90  3.000
 8TB  N3   C27  C28  111.82  3.000
 8TB  H27  C27  C24  108.39  3.000
 8TB  C28  C27  C24  116.11  3.000
 8TB  N3   C27  C24  101.91  3.000
 8TB  H28  C28  C27  117.31  3.000
 8TB  H28  C28  C26  121.28  3.000
 8TB  C27  C28  C26  121.38  3.000
 8TB  H37  C29  H29  107.95  3.000
 8TB  H37  C29  C34  110.97  3.000
 8TB  H29  C29  C34  112.67  3.000
 8TB  H37  C29  C30  110.35  3.000
 8TB  H29  C29  C30  111.96  3.000
 8TB  C34  C29  C30  102.92  3.000
 8TB  H32  C3   H31  107.65  3.000
 8TB  H32  C3   C4   113.17  3.000
 8TB  H31  C3   C4   110.39  3.000
 8TB  H32  C3   C2   113.44  3.000
 8TB  H31  C3   C2   108.68  3.000
 8TB  C4   C3   C2   103.43  3.000
 8TB  H36  C30  H30  108.01  3.000
 8TB  H36  C30  N5   112.05  3.000
 8TB  H30  C30  N5   110.32  3.000
 8TB  H36  C30  C29  111.72  3.000
 8TB  H30  C30  C29  111.32  3.000
 8TB  N5   C30  C29  103.42  3.000
 8TB  O3   C31  N3   122.32  3.000
 8TB  N3   C31  C35  115.95  3.000
 8TB  O3   C31  C35  121.71  3.000
 8TB  H33  C33  H35  107.27  3.000
 8TB  H33  C33  H34  108.86  3.000
 8TB  H35  C33  H34  108.75  3.000
 8TB  H33  C33  C32  110.71  3.000
 8TB  H35  C33  C32  110.73  3.000
 8TB  H34  C33  C32  110.44  3.000
 8TB  H38  C34  H39  107.51  3.000
 8TB  H38  C34  C35  111.86  3.000
 8TB  H39  C34  C35  108.76  3.000
 8TB  H38  C34  C29  114.09  3.000
 8TB  H39  C34  C29  110.25  3.000
 8TB  C35  C34  C29  104.28  3.000
 8TB  N5   C35  C34  102.58  3.000
 8TB  C34  C35  C31  109.65  3.000
 8TB  N5   C35  C31  108.99  3.000
 8TB  C34  C35  C26  110.12  3.000
 8TB  N5   C35  C26  113.36  3.000
 8TB  C31  C35  C26  111.73  3.000
 8TB  H41  C4   C5   108.06  3.000
 8TB  H41  C4   C49  108.89  3.000
 8TB  C5   C4   C49  113.15  3.000
 8TB  H41  C4   C3   108.83  3.000
 8TB  C5   C4   C3   103.51  3.000
 8TB  C49  C4   C3   114.11  3.000
 8TB  H93  C49  H49  107.90  3.000
 8TB  H93  C49  H94  107.44  3.000
 8TB  H49  C49  H94  108.09  3.000
 8TB  H93  C49  C4   111.67  3.000
 8TB  H49  C49  C4   110.80  3.000
 8TB  H94  C49  C4   110.79  3.000
 8TB  H5   C5   N1   109.04  3.000
 8TB  H5   C5   C6   108.99  3.000
 8TB  N1   C5   C6   116.85  3.000
 8TB  H5   C5   C4   108.11  3.000
 8TB  N1   C5   C4   103.06  3.000
 8TB  C6   C5   C4   110.39  3.000
 8TB  H6   C6   C7   117.31  3.000
 8TB  H6   C6   C5   113.27  3.000
 8TB  C7   C6   C5   129.42  3.000
 8TB  H7   C7   C8   116.19  3.000
 8TB  H7   C7   C6   117.99  3.000
 8TB  C8   C7   C6   125.82  3.000
 8TB  H8   C8   C7   109.08  3.000
 8TB  H8   C8   C23  107.25  3.000
 8TB  C7   C8   C23  116.34  3.000
 8TB  H8   C8   C21  108.81  3.000
 8TB  C23  C8   C21  102.34  3.000
 8TB  C7   C8   C21  112.59  3.000
 8TB  H92  C9   H91  107.52  3.000
 8TB  H92  C9   C10  111.56  3.000
 8TB  H91  C9   C10  110.64  3.000
 8TB  H92  C9   C24  113.20  3.000
 8TB  H91  C9   C24  110.13  3.000
 8TB  C10  C9   C24  103.81  3.000
 8TB  C5   N1   C2   113.18  3.000
 8TB  C2   N1   C25  119.78  3.000
 8TB  C5   N1   C25  127.04  3.000
 8TB  C22  N2   C21  111.88  3.000
 8TB  C21  N2   C20  119.86  3.000
 8TB  C22  N2   C20  127.48  3.000
 8TB  C31  N3   C27  126.66  3.000
 8TB  C27  N3   C10  112.21  3.000
 8TB  C31  N3   C10  120.55  3.000
 8TB  H42  N4   C32  118.91  3.000
 8TB  H42  N4   C12  116.82  3.000
 8TB  C32  N4   C12  123.89  3.000
 8TB  C35  N5   C30  113.11  3.000
 8TB  C35  N5   C11  119.58  3.000
 8TB  C30  N5   C11  126.76  3.000
 8TB  O5   C32  N4   123.10  3.000
 8TB  O5   C32  C33  122.89  3.000
 8TB  N4   C32  C33  114.01  3.000
 8TB  O2   C1   O1   124.09  3.000
 8TB  O1   C1   C2   110.94  3.000
 8TB  O2   C1   C2   124.94  3.000
 8TB  H1   O1   C1   110.27  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
 8TB  CONST_01  C17  C18  C19  C15     0.00   0.0  0
 8TB  CONST_02  C17  C16  C14  C15     0.00   0.0  0
 8TB  CONST_03  C16  C17  C18  C19     0.00   0.0  0
 8TB  CONST_04  C16  C14  C15  C19     0.00   0.0  0
 8TB  CONST_05  C18  C17  C16  C14     0.00   0.0  0
 8TB  CONST_06  C18  C19  C15  C14     0.00   0.0  0
 8TB  CONST_07  C35  C31  N3   C10   180.00   0.0  0
 8TB  CONST_08  C35  C31  N3   C27     0.00   0.0  0
 8TB  CONST_09  C17  C16  C14  C13   180.00   0.0  0
 8TB  CONST_10  C19  C15  C14  C13   180.00   0.0  0
 8TB  CONST_11  CL   C15  C14  C16   180.00   0.0  0
 8TB  CONST_12  CL   C15  C19  C18   180.00   0.0  0
 8TB  CONST_13  C10  C20  N2   C21   180.00   0.0  0
 8TB  CONST_14  C10  C20  N2   C22     0.00   0.0  0
 8TB  CONST_15  O3   C31  N3   C10     0.00   0.0  0
 8TB  CONST_16  O3   C31  N3   C27   180.00   0.0  0
 8TB  CONST_17  H18  C18  C19  C15   180.00   0.0  0
 8TB  CONST_18  H16  C16  C14  C15   180.00   0.0  0
 8TB  CONST_19  H19  C19  C18  C17   180.00   0.0  0
 8TB  CONST_20  H17  C17  C18  C19   180.00   0.0  0
 8TB  CONST_21  H17  C17  C16  C14   180.00   0.0  0
 8TB  CONST_22  H19  C19  C15  C14   180.00   0.0  0
 8TB  CONST_23  H18  C18  C17  C16   180.00   0.0  0
 8TB  CONST_24  H16  C16  C17  C18   180.00   0.0  0
 8TB  CONST_25  C30  N5   C11  C12     0.00   0.0  0
 8TB  CONST_26  C35  N5   C11  C12   180.00   0.0  0
 8TB  CONST_27  O6   C20  N2   C21     0.00   0.0  0
 8TB  CONST_28  O6   C20  N2   C22   180.00   0.0  0
 8TB  CONST_29  O4   C11  N5   C30   180.00   0.0  0
 8TB  CONST_30  O4   C11  N5   C35     0.00   0.0  0
 8TB  CONST_31  H1   O1   C1   C2    180.00   0.0  0
 8TB  CONST_32  C33  C32  N4   C12   180.00   0.0  0
 8TB  CONST_33  O5   C32  N4   C12     0.00   0.0  0
 8TB  CONST_34  H42  N4   C32  C33     0.00   0.0  0
 8TB  CONST_35  H42  N4   C32  O5    180.00   0.0  0
 8TB  CONST_36  H1   O1   C1   O2      0.00   0.0  0
 8TB  Var_01    C23  C22  N2   C21    16.61  30.0  1
 8TB  Var_02    C27  C24  C9   C10    36.36  30.0  1
 8TB  Var_03    C35  C26  C28  C27     4.21  30.0  1
 8TB  Var_04    C35  N5   C30  C29   -15.92  30.0  1
 8TB  Var_05    C35  C34  C29  C30   -37.11  30.0  1
 8TB  Var_06    N5   C30  C29  C34    32.26  30.0  1
 8TB  Var_07    N2   C22  C23  C8    -34.86  30.0  1
 8TB  Var_08    C29  C30  N5   C11   155.52  30.0  1
 8TB  Var_09    C23  C22  N2   C20  -153.11  30.0  1
 8TB  Var_10    H96  C22  N2   C21  -102.46  30.0  1
 8TB  Var_11    H97  C22  N2   C21   136.79  30.0  1
 8TB  Var_12    H24  C24  C9   C10   157.30  30.0  1
 8TB  Var_13    H4A  C24  C9   C10   -80.88  30.0  1
 8TB  Var_14    H91  C9   C24  C27   -82.11  30.0  1
 8TB  Var_15    H92  C9   C24  C27   157.50  30.0  1
 8TB  Var_16    H26  C26  C28  C27   178.40  30.0  1
 8TB  Var_17    H39  C34  C29  C30    79.49  30.0  1
 8TB  Var_18    H38  C34  C29  C30  -159.43  30.0  1
 8TB  Var_19    H30  C30  C29  C34   -86.19  30.0  1
 8TB  Var_20    H36  C30  C29  C34   152.96  30.0  1
 8TB  Var_21    H30  C30  N5   C35   103.22  30.0  1
 8TB  Var_22    H36  C30  N5   C35  -136.39  30.0  1
 8TB  Var_23    H29  C29  C34  C35  -157.88  30.0  1
 8TB  Var_24    H37  C29  C34  C35    80.93  30.0  1
 8TB  Var_25    H28  C28  C26  C35  -173.87  30.0  1
 8TB  Var_26    H96  C22  C23  C8     84.15  30.0  1
 8TB  Var_27    H97  C22  C23  C8   -154.93  30.0  1
 8TB  Var_28    H23  C23  C22  N2   -156.19  30.0  1
 8TB  Var_29    H95  C23  C22  N2     82.77  30.0  1
 8TB  Var_30    H29  C29  C30  N5    153.52  30.0  1
 8TB  Var_31    H37  C29  C30  N5    -86.21  30.0  1
 8TB  Var_32    C16  C14  C13  C12    95.26  30.0  3
 8TB  Var_33    C15  C14  C13  C12   -82.18  30.0  3
 8TB  Var_34    H30  C30  N5   C11   -85.34  30.0  1
 8TB  Var_35    H36  C30  N5   C11    35.05  30.0  1
 8TB  Var_36    H13  C13  C14  C15    41.25  30.0  2
 8TB  Var_37    H2A  C13  C14  C15   158.36  30.0  2
 8TB  Var_38    H96  C22  N2   C20    87.83  30.0  1
 8TB  Var_39    H97  C22  N2   C20   -32.93  30.0  1
 8TB  Var_40    H13  C13  C14  C16  -141.30  30.0  2
 8TB  Var_41    H2A  C13  C14  C16   -24.20  30.0  2
 8TB  Var_42    H34  C33  C32  N4    177.95  30.0  3
 8TB  Var_43    H35  C33  C32  N4    -61.53  30.0  3
 8TB  Var_44    H33  C33  C32  N4     57.32  30.0  3
 8TB  Var_45    H34  C33  C32  O5     -2.60  30.0  3
 8TB  Var_46    H35  C33  C32  O5    117.91  30.0  3
 8TB  Var_47    H33  C33  C32  O5   -123.24  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
 8TB  chir_01  C12  C13  C11  N4   negativ
 8TB  chir_02  C21  C8   C25  N2   negativ
 8TB  chir_03  C10  N3   C9   C20  negativ
 8TB  chir_04  C2   N1   C3   C1   negativ
 8TB  chir_05  C27  N3   C24  C28  negativ
 8TB  chir_06  C35  C26  C34  C31  positiv
 8TB  chir_07  C4   C49  C5   C3   negativ
 8TB  chir_08  C5   N1   C6   C4   negativ
 8TB  chir_09  C8   C7   C23  C21  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
 8TB  plan-1  C10  0.020
 8TB  plan-1  C27  0.020
 8TB  plan-1  C31  0.020
 8TB  plan-1  C35  0.020
 8TB  plan-1  N3   0.020
 8TB  plan-1  O3   0.020
 8TB  plan-2  C2   0.020
 8TB  plan-2  H1   0.020
 8TB  plan-2  C1   0.020
 8TB  plan-2  O1   0.020
 8TB  plan-2  O2   0.020
 8TB  plan-3  C13  0.020
 8TB  plan-3  C15  0.020
 8TB  plan-3  C17  0.020
 8TB  plan-3  C19  0.020
 8TB  plan-3  C14  0.020
 8TB  plan-3  C16  0.020
 8TB  plan-3  C18  0.020
 8TB  plan-3  CL   0.020
 8TB  plan-3  H17  0.020
 8TB  plan-3  H19  0.020
 8TB  plan-3  H16  0.020
 8TB  plan-3  H18  0.020
 8TB  plan-4  C20  0.020
 8TB  plan-4  C21  0.020
 8TB  plan-4  C22  0.020
 8TB  plan-4  C10  0.020
 8TB  plan-4  N2   0.020
 8TB  plan-4  O6   0.020
 8TB  plan-5  C21  0.020
 8TB  plan-5  C25  0.020
 8TB  plan-5  C2   0.020
 8TB  plan-5  C5   0.020
 8TB  plan-5  N1   0.020
 8TB  plan-5  O7   0.020
 8TB  plan-6  C12  0.020
 8TB  plan-6  C33  0.020
 8TB  plan-6  N4   0.020
 8TB  plan-6  O5   0.020
 8TB  plan-6  H42  0.020
 8TB  plan-6  C32  0.020
 8TB  plan-7  C11  0.020
 8TB  plan-7  C12  0.020
 8TB  plan-7  C30  0.020
 8TB  plan-7  C35  0.020
 8TB  plan-7  N5   0.020
 8TB  plan-7  O4   0.020

