# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 07:20:31 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{R},7~{S},10~{S},13~{R})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CC[C@H]3C=C[C@@H]4CC[C@@H](N4C(=O)[C@H]23)C(=O)N5CC[C@@H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)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
 8SB  8SB  '(3~{S},7~{R},10~{R},13~{S})-4-[[(3~{R},7~{S},10~{S},13~{R})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid'  ligand  87  48  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8SB
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
 8SB  C1   C   C      0   0.425  -0.8407  -5.2033   1.1354
 8SB  C2   C   CR15   0  -0.200  -1.6788  -4.2508   2.0204
 8SB  C3   C   CH2    0  -0.472  -2.4772  -5.0128   3.0767
 8SB  C4   C   CH2    0  -0.478  -3.7328  -5.4105   2.3190
 8SB  C5   C   CR15   0  -0.073  -4.0364  -4.1961   1.4256
 8SB  C6   C   C1     0  -0.220  -4.7715  -4.6410   0.1883
 8SB  C21  C   CH1    0  -0.153  -3.5269  -2.0750  -0.4210
 8SB  C22  C   CH2    0  -0.291  -3.3631  -1.0377  -2.5871
 8SB  C24  C   CH2    0  -0.470  -4.2722   3.2209  -0.5388
 8SB  C25  C   C      0   0.564  -2.3903  -2.5568   0.4556
 8SB  C29  C   CH2    0  -0.466   0.5443   3.4964   2.8832
 8SB  C30  C   CH2    0  -0.291   1.7081   2.8379   2.1547
 8SB  C32  C   C      0   0.543   2.7752  -0.2299   0.0467
 8SB  C33  C   CH3    0  -0.802   2.1763  -1.3894  -0.7041
 8SB  C34  C   CH1    0  -0.324  -0.6437   3.1095   2.0087
 8SB  C10  C   CH1    0  -0.224  -2.7820   1.5308  -1.3445
 8SB  C12  C   CH1    0  -0.215   3.4302   2.1357  -0.1871
 8SB  C13  C   CH2    0  -0.530   4.5770   2.8100  -0.9389
 8SB  C14  C   C      0   0.241   5.8467   2.0180  -0.8240
 8SB  C15  C   C      0  -0.133   6.2988   1.1300  -1.7962
 8SB  C16  C   C1     0  -0.316   6.6218   2.1400   0.3289
 8SB  C17  C   C1     0  -0.227   7.7889   1.4161   0.5091
 8SB  C18  C   C1     0  -0.281   8.2145   0.5418  -0.4813
 8SB  C19  C   C1     0  -0.195   7.4687   0.3990  -1.6401
 8SB  C23  C   CH2    0  -0.463  -4.2326  -2.2832  -2.6980
 8SB  C27  C   CH1    0  -0.071  -2.8496   3.6731  -0.1821
 8SB  C31  C   C      0   0.568  -0.7520   2.2561  -0.3056
 8SB  C35  C   CH1    0  -0.157  -0.0764   3.2714   0.5912
 8SB  C47  C   C1     0  -0.202  -1.9036   3.8858   2.1998
 8SB  C48  C   C1     0  -0.222  -2.8045   4.1231   1.2528
 8SB  C7   C   C1     0  -0.201  -4.6597  -4.2165  -1.0657
 8SB  C8   C   CH1    0  -0.323  -3.7503  -3.1241  -1.5200
 8SB  C9   C   CH2    0  -0.481  -4.0825   2.2602  -1.7007
 8SB  N1   N   NR5    0  -0.475  -2.7197  -3.5679   1.2740
 8SB  N2   N   NT     0  -0.490  -3.2411  -0.8586  -1.1437
 8SB  N3   N   NT     0  -0.493  -2.0429   2.5155  -0.5834
 8SB  N4   N   NH1    0  -0.609   3.1396   0.8223  -0.7208
 8SB  N5   N   NT     0  -0.494   1.3325   3.0031   0.7504
 8SB  O1   O   O      0  -0.585  -1.2440  -5.4328  -0.0159
 8SB  O2   O   OC    -1  -0.628   0.1657  -5.6834   1.6979
 8SB  O3   O   O      0  -0.451  -0.1976   1.2401  -0.6833
 8SB  O4   O   O      0  -0.497   1.7853   3.3472  -1.4229
 8SB  O5   O   O      0  -0.495   2.9128  -0.2482   1.2605
 8SB  O7   O   O      0  -0.468  -1.2587  -2.1111   0.3651
 8SB  CL   CL  CL     0  -0.139   5.4078   0.9122  -3.2741
 8SB  H22  H   HCR5   0   0.241  -1.0106  -3.5215   2.4829
 8SB  H31  H   HCH2   0   0.245  -1.9270  -5.8620   3.4791
 8SB  H32  H   HCH2   0   0.234  -2.7266  -4.3526   3.9114
 8SB  H42  H   HCH2   0   0.240  -3.5351  -6.2833   1.6932
 8SB  H41  H   HCH2   0   0.249  -4.5793  -5.6486   2.9627
 8SB  H5   H   HCR5   0   0.258  -4.6948  -3.5130   1.9808
 8SB  H6   H   H      0   0.246  -5.5055  -5.4154   0.3916
 8SB  H21  H   HCH1   0   0.271  -4.4419  -1.9553   0.1713
 8SB  H95  H   HCH2   0   0.246  -2.3831  -1.2014  -3.0454
 8SB  H94  H   HCH2   0   0.259  -3.8219  -0.1742  -3.0664
 8SB  H24  H   HCH2   0   0.250  -4.7130   2.7025   0.3145
 8SB  H5A  H   HCH2   0   0.261  -4.9115   4.0686  -0.7820
 8SB  H29  H   HCH2   0   0.263   0.4464   3.1467   3.9104
 8SB  H37  H   HCH2   0   0.245   0.6706   4.5818   2.9017
 8SB  H30  H   HCH2   0   0.257   2.6578   3.3269   2.3689
 8SB  H36  H   HCH2   0   0.253   1.7965   1.7830   2.4200
 8SB  H34  H   HCH3   0   0.255   2.5606  -2.3286  -0.3108
 8SB  H33  H   HCH3   0   0.303   1.0962  -1.3761  -0.5449
 8SB  H35  H   HCH3   0   0.238   2.3615  -1.3534  -1.7766
 8SB  H38  H   HCH1   0   0.280  -0.8490   2.0455   2.1836
 8SB  H10  H   HCH1   0   0.287  -2.2234   1.2564  -2.2405
 8SB  H12  H   HCH1   0   0.288   3.7157   2.0021   0.8551
 8SB  H2A  H   HCH2   0   0.263   4.2951   2.9732  -1.9787
 8SB  H13  H   HCH2   0   0.277   4.7323   3.7994  -0.5023
 8SB  H16  H   H      0   0.255   6.2962   2.8268   1.1018
 8SB  H17  H   H      0   0.262   8.3659   1.5364   1.4162
 8SB  H18  H   H      0   0.267   9.1260  -0.0280  -0.3594
 8SB  H19  H   H      0   0.277   7.7943  -0.2766  -2.4194
 8SB  H93  H   HCH2   0   0.242  -5.2866  -2.0192  -2.5781
 8SB  H23  H   HCH2   0   0.258  -4.1151  -2.7877  -3.6566
 8SB  H27  H   HCH1   0   0.266  -2.5854   4.5308  -0.8159
 8SB  H49  H   HCH1   0   0.280  -0.2561   4.2903   0.2291
 8SB  H47  H   H      0   0.251  -2.0906   4.2807   3.1929
 8SB  H48  H   H      0   0.253  -3.6594   4.7389   1.5156
 8SB  H7   H   H      0   0.244  -5.2710  -4.6940  -1.8248
 8SB  H8   H   HCH1   0   0.277  -2.7807  -3.5600  -1.7935
 8SB  H91  H   HCH2   0   0.264  -4.9287   1.5855  -1.8315
 8SB  H92  H   HCH2   0   0.260  -3.9457   2.8038  -2.6371
 8SB  H43  H   HNH1   0   0.389   2.8841   0.7908  -1.6956
 8SB  C20  C   C      0   0.601  -3.0381   0.2932  -0.4847
 8SB  C11  C   C      0   0.596   2.1256   2.9213  -0.3280
 8SB  O6   O   O      0  -0.491  -3.1053   0.3685   0.7319

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
 8SB  C22  C23  single    1.523  0.020  1.523
 8SB  C22  N2   single    1.460  0.020  1.460
 8SB  C23  C8   single    1.526  0.020  1.526
 8SB  C33  C32  single    1.506  0.020  1.506
 8SB  O6   C20  double    1.221  0.020  1.221
 8SB  C8   C7   single    1.492  0.020  1.492
 8SB  C8   C21  single    1.536  0.020  1.536
 8SB  N2   C20  single    1.342  0.020  1.342
 8SB  N2   C21  single    1.443  0.020  1.443
 8SB  C20  C10  single    1.529  0.020  1.529
 8SB  C7   C6   double    1.329  0.020  1.329
 8SB  C32  O5   double    1.222  0.020  1.222
 8SB  C32  N4   single    1.352  0.020  1.352
 8SB  C21  C25  single    1.514  0.020  1.514
 8SB  C30  C29  single    1.523  0.020  1.523
 8SB  C30  N5   single    1.463  0.020  1.463
 8SB  C34  C29  single    1.525  0.020  1.525
 8SB  C34  C47  single    1.492  0.020  1.492
 8SB  C34  C35  single    1.535  0.020  1.535
 8SB  C47  C48  double    1.328  0.020  1.328
 8SB  O3   C31  double    1.217  0.020  1.217
 8SB  N4   C12  single    1.447  0.020  1.447
 8SB  C10  N3   single    1.447  0.020  1.447
 8SB  C10  C9   single    1.533  0.020  1.533
 8SB  O7   C25  double    1.220  0.020  1.220
 8SB  C25  N1   single    1.342  0.020  1.342
 8SB  C24  C9   single    1.520  0.020  1.520
 8SB  C24  C27  single    1.535  0.020  1.535
 8SB  C31  N3   single    1.346  0.020  1.346
 8SB  C31  C35  single    1.514  0.020  1.514
 8SB  C6   C5   single    1.506  0.020  1.506
 8SB  C48  C27  single    1.504  0.020  1.504
 8SB  N3   C27  single    1.467  0.020  1.467
 8SB  N5   C35  single    1.443  0.020  1.443
 8SB  N5   C11  single    1.341  0.020  1.341
 8SB  O1   C1   deloc     1.241  0.020  1.241
 8SB  C17  C16  aromatic  1.385  0.020  1.385
 8SB  C17  C18  aromatic  1.388  0.020  1.388
 8SB  C12  C11  single    1.529  0.020  1.529
 8SB  C12  C13  single    1.528  0.020  1.528
 8SB  N1   C5   single    1.467  0.020  1.467
 8SB  N1   C2   single    1.452  0.020  1.452
 8SB  C11  O4   double    1.223  0.020  1.223
 8SB  C16  C14  aromatic  1.395  0.020  1.395
 8SB  C5   C4   single    1.538  0.020  1.538
 8SB  C18  C19  aromatic  1.385  0.020  1.385
 8SB  C1   C2   single    1.547  0.020  1.547
 8SB  C1   O2   deloc     1.249  0.020  1.249
 8SB  C14  C13  single    1.501  0.020  1.501
 8SB  C14  C15  aromatic  1.392  0.020  1.392
 8SB  C2   C3   single    1.528  0.020  1.528
 8SB  C4   C3   single    1.519  0.020  1.519
 8SB  C19  C15  aromatic  1.388  0.020  1.388
 8SB  C15  CL   single    1.739  0.020  1.739
 8SB  C2   H22  single    0.970  0.020  1.090
 8SB  C3   H31  single    0.970  0.020  1.090
 8SB  C3   H32  single    0.970  0.020  1.090
 8SB  C4   H42  single    0.970  0.020  1.090
 8SB  C4   H41  single    0.970  0.020  1.090
 8SB  C5   H5   single    0.970  0.020  1.090
 8SB  C6   H6   single    0.930  0.020  1.080
 8SB  C21  H21  single    0.970  0.020  1.090
 8SB  C22  H95  single    0.970  0.020  1.090
 8SB  C22  H94  single    0.970  0.020  1.090
 8SB  C24  H24  single    0.970  0.020  1.090
 8SB  C24  H5A  single    0.970  0.020  1.090
 8SB  C29  H29  single    0.970  0.020  1.090
 8SB  C29  H37  single    0.970  0.020  1.090
 8SB  C30  H30  single    0.970  0.020  1.090
 8SB  C30  H36  single    0.970  0.020  1.090
 8SB  C33  H34  single    0.970  0.020  1.090
 8SB  C33  H33  single    0.970  0.020  1.090
 8SB  C33  H35  single    0.970  0.020  1.090
 8SB  C34  H38  single    0.970  0.020  1.090
 8SB  C10  H10  single    0.970  0.020  1.090
 8SB  C12  H12  single    0.970  0.020  1.090
 8SB  C13  H2A  single    0.970  0.020  1.090
 8SB  C13  H13  single    0.970  0.020  1.090
 8SB  C16  H16  single    0.930  0.020  1.080
 8SB  C17  H17  single    0.930  0.020  1.080
 8SB  C18  H18  single    0.930  0.020  1.080
 8SB  C19  H19  single    0.930  0.020  1.080
 8SB  C23  H93  single    0.970  0.020  1.090
 8SB  C23  H23  single    0.970  0.020  1.090
 8SB  C27  H27  single    0.970  0.020  1.090
 8SB  C35  H49  single    0.970  0.020  1.090
 8SB  C47  H47  single    0.930  0.020  1.080
 8SB  C48  H48  single    0.930  0.020  1.080
 8SB  C7   H7   single    0.930  0.020  1.080
 8SB  C8   H8   single    0.970  0.020  1.090
 8SB  C9   H91  single    0.970  0.020  1.090
 8SB  C9   H92  single    0.970  0.020  1.090
 8SB  N4   H43  single    0.890  0.020  1.040

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
 8SB  O2   C1   O1   127.48  3.000
 8SB  O2   C1   C2   114.56  3.000
 8SB  O1   C1   C2   117.93  3.000
 8SB  H22  C2   N1   110.02  3.000
 8SB  H22  C2   C3   111.11  3.000
 8SB  N1   C2   C3   102.44  3.000
 8SB  H22  C2   C1   108.79  3.000
 8SB  C3   C2   C1   111.81  3.000
 8SB  N1   C2   C1   112.59  3.000
 8SB  H32  C3   H31  107.71  3.000
 8SB  H32  C3   C4   110.51  3.000
 8SB  H31  C3   C4   113.44  3.000
 8SB  H32  C3   C2   110.24  3.000
 8SB  H31  C3   C2   112.36  3.000
 8SB  C4   C3   C2   102.57  3.000
 8SB  H41  C4   H42  107.73  3.000
 8SB  H41  C4   C5   111.24  3.000
 8SB  H42  C4   C5   109.51  3.000
 8SB  H41  C4   C3   113.87  3.000
 8SB  H42  C4   C3   110.20  3.000
 8SB  C5   C4   C3   104.25  3.000
 8SB  H5   C5   N1   108.89  3.000
 8SB  H5   C5   C6   107.83  3.000
 8SB  N1   C5   C6   118.66  3.000
 8SB  H5   C5   C4   108.39  3.000
 8SB  N1   C5   C4   102.77  3.000
 8SB  C6   C5   C4   109.89  3.000
 8SB  H6   C6   C7   117.47  3.000
 8SB  H6   C6   C5   112.74  3.000
 8SB  C7   C6   C5   129.78  3.000
 8SB  H21  C21  N2   110.10  3.000
 8SB  H21  C21  C8   109.86  3.000
 8SB  N2   C21  C8   104.25  3.000
 8SB  H21  C21  C25  110.39  3.000
 8SB  N2   C21  C25  114.17  3.000
 8SB  C8   C21  C25  107.83  3.000
 8SB  H94  C22  H95  108.16  3.000
 8SB  H94  C22  N2   111.91  3.000
 8SB  H95  C22  N2   110.96  3.000
 8SB  H94  C22  C23  112.08  3.000
 8SB  H95  C22  C23  111.01  3.000
 8SB  N2   C22  C23  102.72  3.000
 8SB  H5A  C24  H24  107.90  3.000
 8SB  H5A  C24  C9   113.24  3.000
 8SB  H24  C24  C9   110.36  3.000
 8SB  H5A  C24  C27  111.50  3.000
 8SB  H24  C24  C27  109.43  3.000
 8SB  C9   C24  C27  104.37  3.000
 8SB  O7   C25  N1   123.26  3.000
 8SB  N1   C25  C21  114.12  3.000
 8SB  O7   C25  C21  122.50  3.000
 8SB  H37  C29  H29  108.25  3.000
 8SB  H37  C29  C34  110.59  3.000
 8SB  H29  C29  C34  112.90  3.000
 8SB  H37  C29  C30  110.44  3.000
 8SB  H29  C29  C30  112.39  3.000
 8SB  C34  C29  C30  102.20  3.000
 8SB  H36  C30  H30  108.39  3.000
 8SB  H36  C30  N5   111.30  3.000
 8SB  H30  C30  N5   111.21  3.000
 8SB  H36  C30  C29  111.33  3.000
 8SB  H30  C30  C29  112.21  3.000
 8SB  N5   C30  C29  102.37  3.000
 8SB  O5   C32  N4   123.03  3.000
 8SB  N4   C32  C33  115.05  3.000
 8SB  O5   C32  C33  121.92  3.000
 8SB  H35  C33  H33  108.14  3.000
 8SB  H35  C33  H34  108.92  3.000
 8SB  H33  C33  H34  107.89  3.000
 8SB  H35  C33  C32  113.45  3.000
 8SB  H33  C33  C32  108.15  3.000
 8SB  H34  C33  C32  110.12  3.000
 8SB  H38  C34  C47  109.02  3.000
 8SB  H38  C34  C35  108.56  3.000
 8SB  C47  C34  C35  112.05  3.000
 8SB  H38  C34  C29  107.47  3.000
 8SB  C35  C34  C29  102.41  3.000
 8SB  C47  C34  C29  116.89  3.000
 8SB  H10  C10  N3   109.97  3.000
 8SB  H10  C10  C9   111.29  3.000
 8SB  N3   C10  C9   103.40  3.000
 8SB  H10  C10  C20  110.13  3.000
 8SB  C9   C10  C20  111.95  3.000
 8SB  N3   C10  C20  109.92  3.000
 8SB  H12  C12  N4   107.12  3.000
 8SB  H12  C12  C13  109.17  3.000
 8SB  N4   C12  C13  111.70  3.000
 8SB  H12  C12  C11  112.01  3.000
 8SB  C13  C12  C11  111.60  3.000
 8SB  N4   C12  C11  105.12  3.000
 8SB  H13  C13  H2A  106.41  3.000
 8SB  H13  C13  C14  109.09  3.000
 8SB  H2A  C13  C14  111.77  3.000
 8SB  H13  C13  C12  108.04  3.000
 8SB  H2A  C13  C12  109.96  3.000
 8SB  C14  C13  C12  111.37  3.000
 8SB  C16  C14  C15  116.91  3.000
 8SB  C15  C14  C13  123.91  3.000
 8SB  C16  C14  C13  119.17  3.000
 8SB  CL   C15  C19  117.47  3.000
 8SB  CL   C15  C14  120.46  3.000
 8SB  C19  C15  C14  122.07  3.000
 8SB  H16  C16  C17  119.43  3.000
 8SB  H16  C16  C14  118.55  3.000
 8SB  C17  C16  C14  122.02  3.000
 8SB  H17  C17  C18  120.32  3.000
 8SB  H17  C17  C16  120.03  3.000
 8SB  C18  C17  C16  119.65  3.000
 8SB  H18  C18  C19  119.57  3.000
 8SB  H18  C18  C17  120.64  3.000
 8SB  C19  C18  C17  119.78  3.000
 8SB  H19  C19  C18  120.33  3.000
 8SB  H19  C19  C15  120.10  3.000
 8SB  C18  C19  C15  119.57  3.000
 8SB  H23  C23  H93  108.20  3.000
 8SB  H23  C23  C8   112.95  3.000
 8SB  H93  C23  C8   110.68  3.000
 8SB  H23  C23  C22  112.41  3.000
 8SB  H93  C23  C22  110.18  3.000
 8SB  C8   C23  C22  102.36  3.000
 8SB  H27  C27  N3   109.02  3.000
 8SB  H27  C27  C48  108.03  3.000
 8SB  N3   C27  C48  118.72  3.000
 8SB  H27  C27  C24  108.60  3.000
 8SB  N3   C27  C24  102.34  3.000
 8SB  C48  C27  C24  109.73  3.000
 8SB  O3   C31  N3   122.26  3.000
 8SB  N3   C31  C35  114.91  3.000
 8SB  O3   C31  C35  122.70  3.000
 8SB  H49  C35  N5   111.67  3.000
 8SB  H49  C35  C31  110.77  3.000
 8SB  N5   C35  C31  112.11  3.000
 8SB  H49  C35  C34  110.02  3.000
 8SB  N5   C35  C34  103.85  3.000
 8SB  C31  C35  C34  108.14  3.000
 8SB  H47  C47  C48  118.07  3.000
 8SB  H47  C47  C34  116.88  3.000
 8SB  C48  C47  C34  125.05  3.000
 8SB  H48  C48  C47  117.56  3.000
 8SB  H48  C48  C27  112.14  3.000
 8SB  C47  C48  C27  130.30  3.000
 8SB  H7   C7   C8   116.90  3.000
 8SB  H7   C7   C6   118.17  3.000
 8SB  C8   C7   C6   124.93  3.000
 8SB  H8   C8   C7   108.87  3.000
 8SB  H8   C8   C23  107.80  3.000
 8SB  C7   C8   C23  116.48  3.000
 8SB  H8   C8   C21  108.73  3.000
 8SB  C7   C8   C21  111.77  3.000
 8SB  C23  C8   C21  102.83  3.000
 8SB  H92  C9   H91  107.62  3.000
 8SB  H92  C9   C10  109.27  3.000
 8SB  H91  C9   C10  113.07  3.000
 8SB  H92  C9   C24  110.91  3.000
 8SB  H91  C9   C24  112.71  3.000
 8SB  C10  C9   C24  103.24  3.000
 8SB  C25  N1   C5   127.31  3.000
 8SB  C5   N1   C2   112.90  3.000
 8SB  C25  N1   C2   119.48  3.000
 8SB  C20  N2   C22  127.11  3.000
 8SB  C20  N2   C21  120.48  3.000
 8SB  C22  N2   C21  112.03  3.000
 8SB  C31  N3   C27  128.55  3.000
 8SB  C27  N3   C10  113.57  3.000
 8SB  C31  N3   C10  117.85  3.000
 8SB  H43  N4   C12  115.84  3.000
 8SB  H43  N4   C32  117.13  3.000
 8SB  C12  N4   C32  123.43  3.000
 8SB  C35  N5   C11  120.00  3.000
 8SB  C11  N5   C30  127.82  3.000
 8SB  C35  N5   C30  112.18  3.000
 8SB  O6   C20  N2   122.26  3.000
 8SB  N2   C20  C10  116.35  3.000
 8SB  O6   C20  C10  121.32  3.000
 8SB  O4   C11  N5   122.28  3.000
 8SB  O4   C11  C12  119.92  3.000
 8SB  N5   C11  C12  117.50  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
 8SB  CONST_01  C18  C17  C16  C14    0.00   0.0  0
 8SB  CONST_02  C18  C19  C15  C14    0.00   0.0  0
 8SB  CONST_03  C17  C16  C14  C15    0.00   0.0  0
 8SB  CONST_04  C17  C18  C19  C15    0.00   0.0  0
 8SB  CONST_05  C19  C18  C17  C16    0.00   0.0  0
 8SB  CONST_06  C19  C15  C14  C16    0.00   0.0  0
 8SB  CONST_07  C17  C16  C14  C13  180.00   0.0  0
 8SB  CONST_08  C19  C15  C14  C13  180.00   0.0  0
 8SB  CONST_09  CL   C15  C14  C16  180.00   0.0  0
 8SB  CONST_10  CL   C15  C19  C18  180.00   0.0  0
 8SB  CONST_11  C10  C20  N2   C21  180.00   0.0  0
 8SB  CONST_12  C10  C20  N2   C22    0.00   0.0  0
 8SB  CONST_13  H17  C17  C16  C14  180.00   0.0  0
 8SB  CONST_14  H19  C19  C15  C14  180.00   0.0  0
 8SB  CONST_15  H16  C16  C14  C15  180.00   0.0  0
 8SB  CONST_16  H18  C18  C19  C15  180.00   0.0  0
 8SB  CONST_17  O6   C20  N2   C21    0.00   0.0  0
 8SB  CONST_18  O6   C20  N2   C22  180.00   0.0  0
 8SB  CONST_25  H43  N4   C32  C33    0.00   0.0  0
 8SB  Var_01    C5   C4   C3   C2   -37.95  30.0  1
 8SB  Var_02    C23  C22  N2   C21   20.26  30.0  1
 8SB  Var_03    C35  N5   C30  C29  -19.11  30.0  1
 8SB  Var_04    N5   C30  C29  C34   36.55  30.0  1
 8SB  Var_05    C27  C24  C9   C10   36.60  30.0  1
 8SB  Var_06    N2   C22  C23  C8   -36.14  30.0  1
 8SB  Var_07    C16  C14  C13  C12  -80.90  30.0  3
 8SB  Var_08    H34  C33  C32  N4   138.36  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
 8SB  chir_01  C2   N1   C1   C3   positiv
 8SB  chir_02  C5   N1   C6   C4   negativ
 8SB  chir_03  C21  N2   C8   C25  negativ
 8SB  chir_04  C34  C29  C47  C35  negativ
 8SB  chir_05  C10  N3   C20  C9   negativ
 8SB  chir_06  C12  N4   C11  C13  positiv
 8SB  chir_07  C27  N3   C24  C48  negativ
 8SB  chir_08  C35  N5   C31  C34  negativ
 8SB  chir_09  C8   C23  C7   C21  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
 8SB  plan-1  C13  0.020
 8SB  plan-1  C14  0.020
 8SB  plan-1  C15  0.020
 8SB  plan-1  C16  0.020
 8SB  plan-1  C17  0.020
 8SB  plan-1  C18  0.020
 8SB  plan-1  C19  0.020
 8SB  plan-1  CL   0.020
 8SB  plan-1  H16  0.020
 8SB  plan-1  H17  0.020
 8SB  plan-1  H18  0.020
 8SB  plan-1  H19  0.020
 8SB  plan-2  C1   0.020
 8SB  plan-2  C2   0.020
 8SB  plan-2  O1   0.020
 8SB  plan-2  O2   0.020
 8SB  plan-3  C2   0.020
 8SB  plan-3  C5   0.020
 8SB  plan-3  C21  0.020
 8SB  plan-3  C25  0.020
 8SB  plan-3  N1   0.020
 8SB  plan-3  O7   0.020
 8SB  plan-4  C32  0.020
 8SB  plan-4  C33  0.020
 8SB  plan-4  C12  0.020
 8SB  plan-4  N4   0.020
 8SB  plan-4  O5   0.020
 8SB  plan-4  H43  0.020
 8SB  plan-5  C10  0.020
 8SB  plan-5  C27  0.020
 8SB  plan-5  C31  0.020
 8SB  plan-5  C35  0.020
 8SB  plan-5  N3   0.020
 8SB  plan-5  O3   0.020
 8SB  plan-6  C21  0.020
 8SB  plan-6  C22  0.020
 8SB  plan-6  C10  0.020
 8SB  plan-6  N2   0.020
 8SB  plan-6  C20  0.020
 8SB  plan-6  O6   0.020
 8SB  plan-7  C30  0.020
 8SB  plan-7  C12  0.020
 8SB  plan-7  C35  0.020
 8SB  plan-7  N5   0.020
 8SB  plan-7  O4   0.020
 8SB  plan-7  C11  0.020

