# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Sep 21 04:22:31 2022
#   Inital geometry file: a 213 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[C@H]2CC[C@H](N2C(=O)[C@H]1NC(=O)[C@@H]3CC[C@H]4C=C[C@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(C)=O)C(=O)N34)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
 8S8  8S8  "(3~{S},6~{S},7~{R},9~{a}~{R})-6-[[(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]carbonylamino]-7-methyl-5-oxidanylidene-1,2,3,6,7,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxylic acid"  ligand  87  47  .  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_8S8
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
 8S8  C5   C   CH1   0  -0.091   8.2004   -9.4242  12.5248
 8S8  C6   C   C1    0  -0.238   7.3390   -9.5790  11.3024
 8S8  C7   C   C1    0  -0.179   6.0315   -9.3805  11.1765
 8S8  C1   C   C     0   0.553   8.8771   -6.1464  12.8500
 8S8  C10  C   CH1   0  -0.184   3.5255   -8.7253  16.8001
 8S8  C11  C   C     0   0.577   0.5539  -12.3116  18.5752
 8S8  C12  C   CH1   0  -0.203  -0.3849  -13.4649  18.2367
 8S8  C13  C   CH2   0  -0.532  -0.0381  -13.9815  16.8208
 8S8  C14  C   CR6   0   0.232  -0.9801  -15.0632  16.3867
 8S8  C15  C   CR6   0  -0.117  -0.8371  -16.3937  16.7735
 8S8  C16  C   CR16  0  -0.322  -2.0847  -14.7494  15.5969
 8S8  C17  C   CR16  0  -0.230  -3.0049  -15.7123  15.2116
 8S8  C18  C   CR16  0  -0.277  -2.8330  -17.0291  15.6136
 8S8  C19  C   CR16  0  -0.198  -1.7423  -17.3741  16.3969
 8S8  C2   C   CH1   0  -0.207   8.9417   -7.4151  13.6791
 8S8  C20  C   C     0   0.567   4.6591   -9.2013  15.9070
 8S8  C21  C   CH1   0  -0.176   5.5487   -9.1110  13.6502
 8S8  C23  C   CH3   0  -0.658   3.8446  -10.0691  12.0494
 8S8  C24  C   CH2   0  -0.456   3.2378   -7.3964  18.7879
 8S8  C25  C   C     0   0.564   6.6188   -8.0416  13.8867
 8S8  C26  C   C1    0  -0.125   2.4291  -10.6581  20.3172
 8S8  C27  C   CH1   0  -0.052   3.6033   -8.8145  19.2103
 8S8  C28  C   C1    0  -0.274   2.8305   -9.3968  20.3414
 8S8  C29  C   CH2   0  -0.471   3.5387  -13.6555  20.1474
 8S8  C3   C   CH2   0  -0.480  10.1635   -8.2660  13.3080
 8S8  C30  C   CH2   0  -0.285   2.2988  -13.9591  19.3227
 8S8  C31  C   C     0   0.611   2.9747  -10.8240  17.8664
 8S8  C33  C   CH3   0  -0.776  -4.1077  -13.0800  18.7625
 8S8  C34  C   CH2   0  -0.458   4.0668  -12.3876  19.4936
 8S8  C35  C   CR5   0  -0.079   2.7824  -11.5803  19.1815
 8S8  C4   C   CH2   0  -0.483   9.6517   -9.1041  12.1482
 8S8  C8   C   CH1   0  -0.316   4.9964   -9.0706  12.2193
 8S8  C9   C   CH2   0  -0.488   3.8104   -7.3252  17.3760
 8S8  N1   N   NT    0  -0.472   7.8343   -8.2923  13.3786
 8S8  N2   N   NH1   0  -0.647   4.4860   -8.9335  14.6014
 8S8  N3   N   NT    0  -0.506   3.3896   -9.5579  17.9757
 8S8  N4   N   NH1   0  -0.622  -1.7433  -13.0072  18.3026
 8S8  N5   N   NR5   0  -0.497   1.7846  -12.6286  19.0084
 8S8  O1   O   O     0  -0.425   8.2084   -6.0032  11.8608
 8S8  O2   O   OH1   0  -0.591   9.6919   -5.2204  13.3382
 8S8  O3   O   O     0  -0.485   2.8032  -11.3653  16.7851
 8S8  O4   O   O     0  -0.481   0.2036  -11.1538  18.3987
 8S8  O5   O   O     0  -0.490  -2.5584  -14.7414  19.5037
 8S8  O6   O   O     0  -0.477   5.6513   -9.7489  16.3553
 8S8  CL   CL  CL    0  -0.129   0.5106  -16.8666  17.7653
 8S8  H5   H   HCH1  0   0.276   8.1814  -10.3486  13.1157
 8S8  H6   H   H     0   0.256   7.8805   -9.8787  10.4109
 8S8  H7   H   H     0   0.251   5.6165   -9.5019  10.1806
 8S8  H10  H   HCH1  0   0.283   2.5843   -8.7225  16.2412
 8S8  H12  H   HCH1  0   0.286  -0.2781  -14.2783  18.9533
 8S8  H13  H   HCH2  0   0.276   0.9961  -14.3277  16.7975
 8S8  H2A  H   HCH2  0   0.277  -0.1042  -13.1445  16.1222
 8S8  H16  H   HCR6  0   0.259  -2.2186  -13.7229  15.2783
 8S8  H17  H   HCR6  0   0.260  -3.8518  -15.4350  14.5982
 8S8  H18  H   HCR6  0   0.265  -3.5420  -17.7917  15.3199
 8S8  H19  H   HCR6  0   0.277  -1.5979  -18.3980  16.7146
 8S8  H22  H   HCH1  0   0.303   8.9510   -7.1463  14.7374
 8S8  H21  H   HCH1  0   0.283   5.9877  -10.1005  13.8152
 8S8  H94  H   HCH3  0   0.241   2.9894   -9.8266  12.6775
 8S8  H93  H   HCH3  0   0.242   3.4987  -10.0711  11.0157
 8S8  H23  H   HCH3  0   0.232   4.1721  -11.0805  12.2959
 8S8  H4A  H   HCH2  0   0.260   3.6573   -6.6446  19.4553
 8S8  H24  H   HCH2  0   0.246   2.1517   -7.2796  18.7766
 8S8  H26  H   H     0   0.265   1.8808  -11.0860  21.1485
 8S8  H27  H   HCH1  0   0.268   4.6725   -8.8334  19.4661
 8S8  H28  H   H     0   0.263   2.6376   -8.7598  21.1959
 8S8  H29  H   HCH2  0   0.262   4.2568  -14.4735  20.1213
 8S8  H37  H   HCH2  0   0.250   3.2685  -13.4763  21.1898
 8S8  H32  H   HCH2  0   0.266  10.4225   -8.8953  14.1607
 8S8  H31  H   HCH2  0   0.273  11.0407   -7.6711  13.0585
 8S8  H30  H   HCH2  0   0.264   1.5693  -14.5514  19.8728
 8S8  H36  H   HCH2  0   0.246   2.5655  -14.5028  18.4124
 8S8  H35  H   HCH3  0   0.263  -4.5880  -13.0306  19.7386
 8S8  H33  H   HCH3  0   0.248  -4.0979  -12.0833  18.3253
 8S8  H34  H   HCH3  0   0.266  -4.7212  -13.7226  18.1296
 8S8  H39  H   HCH2  0   0.258   4.5800  -12.6441  18.5635
 8S8  H38  H   HCH2  0   0.269   4.7580  -11.8210  20.1151
 8S8  H42  H   HCH2  0   0.269  10.2301  -10.0119  11.9850
 8S8  H41  H   HCH2  0   0.251   9.6752   -8.5271  11.2211
 8S8  H8   H   HCH1  0   0.264   4.6025   -8.0641  12.0249
 8S8  H91  H   HCH2  0   0.254   4.8856   -7.1401  17.4205
 8S8  H92  H   HCH2  0   0.271   3.3634   -6.5431  16.7653
 8S8  H25  H   HNH1  0   0.406   3.6970   -8.3658  14.3306
 8S8  H43  H   HNH1  0   0.397  -1.9617  -12.1467  17.8255
 8S8  H1   H   HOH1  0   0.481   9.6819   -4.4325  12.7734
 8S8  O7   O   O     0  -0.479   6.3806   -7.0275  14.5235
 8S8  C32  C   C     0   0.524  -2.7371  -13.6939  18.9001

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
 8S8  C7   C6   double    1.328  0.020  1.328
 8S8  C7   C8   single    1.502  0.020  1.502
 8S8  C6   C5   single    1.503  0.020  1.503
 8S8  C23  C8   single    1.534  0.020  1.534
 8S8  C8   C21  single    1.534  0.020  1.534
 8S8  O1   C1   double    1.202  0.020  1.202
 8S8  C4   C5   single    1.533  0.020  1.533
 8S8  C4   C3   single    1.520  0.020  1.520
 8S8  C5   N1   single    1.464  0.020  1.464
 8S8  C21  C25  single    1.531  0.020  1.531
 8S8  C21  N2   single    1.437  0.020  1.437
 8S8  C1   C2   single    1.517  0.020  1.517
 8S8  C1   O2   single    1.327  0.020  1.327
 8S8  N1   C25  single    1.341  0.020  1.341
 8S8  N1   C2   single    1.444  0.020  1.444
 8S8  C3   C2   single    1.534  0.020  1.534
 8S8  C25  O7   double    1.221  0.020  1.221
 8S8  N2   C20  single    1.344  0.020  1.344
 8S8  C20  O6   double    1.219  0.020  1.219
 8S8  C20  C10  single    1.520  0.020  1.520
 8S8  C17  C18  aromatic  1.387  0.020  1.387
 8S8  C17  C16  aromatic  1.386  0.020  1.386
 8S8  C18  C19  aromatic  1.386  0.020  1.386
 8S8  C16  C14  aromatic  1.394  0.020  1.394
 8S8  C19  C15  aromatic  1.386  0.020  1.386
 8S8  O3   C31  double    1.221  0.020  1.221
 8S8  C10  C9   single    1.541  0.020  1.541
 8S8  C10  N3   single    1.447  0.020  1.447
 8S8  C14  C15  aromatic  1.393  0.020  1.393
 8S8  C14  C13  single    1.499  0.020  1.499
 8S8  C15  CL   single    1.739  0.020  1.739
 8S8  C13  C12  single    1.547  0.020  1.547
 8S8  C9   C24  single    1.525  0.020  1.525
 8S8  C31  N3   single    1.337  0.020  1.337
 8S8  C31  C35  single    1.529  0.020  1.529
 8S8  N3   C27  single    1.457  0.020  1.457
 8S8  C12  C11  single    1.525  0.020  1.525
 8S8  C12  N4   single    1.435  0.020  1.435
 8S8  O4   C11  double    1.222  0.020  1.222
 8S8  C11  N5   single    1.343  0.020  1.343
 8S8  C24  C27  single    1.524  0.020  1.524
 8S8  N5   C35  single    1.458  0.020  1.458
 8S8  N5   C30  single    1.461  0.020  1.461
 8S8  C35  C34  single    1.549  0.020  1.549
 8S8  C35  C26  single    1.505  0.020  1.505
 8S8  C27  C28  single    1.488  0.020  1.488
 8S8  C34  C29  single    1.521  0.020  1.521
 8S8  N4   C32  single    1.348  0.020  1.348
 8S8  C30  C29  single    1.520  0.020  1.520
 8S8  C32  O5   double    1.222  0.020  1.222
 8S8  C32  C33  single    1.508  0.020  1.508
 8S8  C26  C28  double    1.324  0.020  1.324
 8S8  C5   H5   single    0.970  0.020  1.090
 8S8  C6   H6   single    0.930  0.020  1.080
 8S8  C7   H7   single    0.930  0.020  1.080
 8S8  C10  H10  single    0.970  0.020  1.090
 8S8  C12  H12  single    0.970  0.020  1.090
 8S8  C13  H13  single    0.970  0.020  1.090
 8S8  C13  H2A  single    0.970  0.020  1.090
 8S8  C16  H16  single    0.930  0.020  1.080
 8S8  C17  H17  single    0.930  0.020  1.080
 8S8  C18  H18  single    0.930  0.020  1.080
 8S8  C19  H19  single    0.930  0.020  1.080
 8S8  C2   H22  single    0.970  0.020  1.090
 8S8  C21  H21  single    0.970  0.020  1.090
 8S8  C23  H94  single    0.970  0.020  1.090
 8S8  C23  H93  single    0.970  0.020  1.090
 8S8  C23  H23  single    0.970  0.020  1.090
 8S8  C24  H4A  single    0.970  0.020  1.090
 8S8  C24  H24  single    0.970  0.020  1.090
 8S8  C26  H26  single    0.930  0.020  1.080
 8S8  C27  H27  single    0.970  0.020  1.090
 8S8  C28  H28  single    0.930  0.020  1.080
 8S8  C29  H29  single    0.970  0.020  1.090
 8S8  C29  H37  single    0.970  0.020  1.090
 8S8  C3   H32  single    0.970  0.020  1.090
 8S8  C3   H31  single    0.970  0.020  1.090
 8S8  C30  H30  single    0.970  0.020  1.090
 8S8  C30  H36  single    0.970  0.020  1.090
 8S8  C33  H35  single    0.970  0.020  1.090
 8S8  C33  H33  single    0.970  0.020  1.090
 8S8  C33  H34  single    0.970  0.020  1.090
 8S8  C34  H39  single    0.970  0.020  1.090
 8S8  C34  H38  single    0.970  0.020  1.090
 8S8  C4   H42  single    0.970  0.020  1.090
 8S8  C4   H41  single    0.970  0.020  1.090
 8S8  C8   H8   single    0.970  0.020  1.090
 8S8  C9   H91  single    0.970  0.020  1.090
 8S8  C9   H92  single    0.970  0.020  1.090
 8S8  N2   H25  single    0.860  0.020  1.020
 8S8  N4   H43  single    0.860  0.020  1.020
 8S8  O2   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
 8S8  H5   C5   N1   109.44  3.000
 8S8  H5   C5   C4   108.93  3.000
 8S8  N1   C5   C4   102.62  3.000
 8S8  H5   C5   C6   109.95  3.000
 8S8  N1   C5   C6   114.23  3.000
 8S8  C4   C5   C6   111.36  3.000
 8S8  H6   C6   C7   117.03  3.000
 8S8  H6   C6   C5   114.23  3.000
 8S8  C7   C6   C5   128.73  3.000
 8S8  H7   C7   C8   113.36  3.000
 8S8  H7   C7   C6   116.52  3.000
 8S8  C8   C7   C6   130.05  3.000
 8S8  O2   C1   O1   124.14  3.000
 8S8  O2   C1   C2   110.88  3.000
 8S8  O1   C1   C2   124.95  3.000
 8S8  H10  C10  N3   109.61  3.000
 8S8  H10  C10  C9   110.34  3.000
 8S8  N3   C10  C9   103.69  3.000
 8S8  H10  C10  C20  110.01  3.000
 8S8  N3   C10  C20  111.55  3.000
 8S8  C9   C10  C20  111.50  3.000
 8S8  O4   C11  N5   122.20  3.000
 8S8  N5   C11  C12  117.21  3.000
 8S8  O4   C11  C12  120.51  3.000
 8S8  H12  C12  N4   107.51  3.000
 8S8  H12  C12  C13  109.32  3.000
 8S8  N4   C12  C13  111.15  3.000
 8S8  H12  C12  C11  110.99  3.000
 8S8  N4   C12  C11  109.35  3.000
 8S8  C13  C12  C11  108.52  3.000
 8S8  H2A  C13  H13  106.67  3.000
 8S8  H2A  C13  C14  109.26  3.000
 8S8  H13  C13  C14  111.14  3.000
 8S8  H2A  C13  C12  108.43  3.000
 8S8  H13  C13  C12  109.77  3.000
 8S8  C14  C13  C12  111.42  3.000
 8S8  C16  C14  C15  116.99  3.000
 8S8  C15  C14  C13  122.99  3.000
 8S8  C16  C14  C13  119.99  3.000
 8S8  CL   C15  C19  117.95  3.000
 8S8  CL   C15  C14  119.85  3.000
 8S8  C19  C15  C14  122.20  3.000
 8S8  H16  C16  C17  119.63  3.000
 8S8  H16  C16  C14  118.56  3.000
 8S8  C17  C16  C14  121.81  3.000
 8S8  H17  C17  C18  120.30  3.000
 8S8  H17  C17  C16  119.94  3.000
 8S8  C18  C17  C16  119.76  3.000
 8S8  H18  C18  C19  119.57  3.000
 8S8  H18  C18  C17  120.61  3.000
 8S8  C19  C18  C17  119.82  3.000
 8S8  H19  C19  C18  120.43  3.000
 8S8  H19  C19  C15  120.15  3.000
 8S8  C18  C19  C15  119.42  3.000
 8S8  H22  C2   N1   110.96  3.000
 8S8  H22  C2   C3   111.35  3.000
 8S8  N1   C2   C3   102.91  3.000
 8S8  H22  C2   C1   108.92  3.000
 8S8  C3   C2   C1   111.44  3.000
 8S8  N1   C2   C1   111.20  3.000
 8S8  O6   C20  N2   123.48  3.000
 8S8  O6   C20  C10  122.14  3.000
 8S8  N2   C20  C10  114.36  3.000
 8S8  H21  C21  N2   107.96  3.000
 8S8  H21  C21  C8   107.98  3.000
 8S8  N2   C21  C8   110.35  3.000
 8S8  H21  C21  C25  109.13  3.000
 8S8  N2   C21  C25  109.16  3.000
 8S8  C8   C21  C25  112.16  3.000
 8S8  H23  C23  H93  107.92  3.000
 8S8  H23  C23  H94  108.18  3.000
 8S8  H93  C23  H94  107.36  3.000
 8S8  H23  C23  C8   110.67  3.000
 8S8  H93  C23  C8   110.15  3.000
 8S8  H94  C23  C8   112.40  3.000
 8S8  H24  C24  H4A  108.39  3.000
 8S8  H24  C24  C9   111.01  3.000
 8S8  H4A  C24  C9   112.98  3.000
 8S8  H24  C24  C27  109.92  3.000
 8S8  H4A  C24  C27  112.34  3.000
 8S8  C9   C24  C27  102.12  3.000
 8S8  N1   C25  C21  116.38  3.000
 8S8  N1   C25  O7   121.99  3.000
 8S8  C21  C25  O7   121.62  3.000
 8S8  H26  C26  C35  117.11  3.000
 8S8  H26  C26  C28  121.03  3.000
 8S8  C35  C26  C28  121.76  3.000
 8S8  H27  C27  N3   109.33  3.000
 8S8  H27  C27  C28  108.75  3.000
 8S8  N3   C27  C28  111.60  3.000
 8S8  H27  C27  C24  108.28  3.000
 8S8  C28  C27  C24  116.75  3.000
 8S8  N3   C27  C24  101.81  3.000
 8S8  H28  C28  C27  117.51  3.000
 8S8  H28  C28  C26  121.38  3.000
 8S8  C27  C28  C26  121.08  3.000
 8S8  H37  C29  H29  108.03  3.000
 8S8  H37  C29  C34  111.07  3.000
 8S8  H29  C29  C34  112.76  3.000
 8S8  H37  C29  C30  110.42  3.000
 8S8  H29  C29  C30  112.02  3.000
 8S8  C34  C29  C30  102.51  3.000
 8S8  H31  C3   H32  107.64  3.000
 8S8  H31  C3   C4   113.44  3.000
 8S8  H32  C3   C4   111.00  3.000
 8S8  H31  C3   C2   113.20  3.000
 8S8  H32  C3   C2   108.66  3.000
 8S8  C4   C3   C2   102.84  3.000
 8S8  H36  C30  H30  108.28  3.000
 8S8  H36  C30  N5   111.08  3.000
 8S8  H30  C30  N5   111.62  3.000
 8S8  H36  C30  C29  110.62  3.000
 8S8  H30  C30  C29  112.40  3.000
 8S8  N5   C30  C29  102.83  3.000
 8S8  O3   C31  N3   122.39  3.000
 8S8  N3   C31  C35  115.92  3.000
 8S8  O3   C31  C35  121.64  3.000
 8S8  H34  C33  H33  108.15  3.000
 8S8  H34  C33  H35  107.38  3.000
 8S8  H33  C33  H35  108.81  3.000
 8S8  H34  C33  C32  108.93  3.000
 8S8  H33  C33  C32  113.66  3.000
 8S8  H35  C33  C32  109.72  3.000
 8S8  H38  C34  H39  108.05  3.000
 8S8  H38  C34  C35  111.74  3.000
 8S8  H39  C34  C35  109.89  3.000
 8S8  H38  C34  C29  114.13  3.000
 8S8  H39  C34  C29  109.46  3.000
 8S8  C35  C34  C29  103.48  3.000
 8S8  N5   C35  C34  102.52  3.000
 8S8  C34  C35  C31  109.07  3.000
 8S8  N5   C35  C31  109.86  3.000
 8S8  C34  C35  C26  111.22  3.000
 8S8  N5   C35  C26  111.69  3.000
 8S8  C31  C35  C26  112.05  3.000
 8S8  H41  C4   H42  107.57  3.000
 8S8  H41  C4   C3   110.44  3.000
 8S8  H42  C4   C3   113.28  3.000
 8S8  H41  C4   C5   109.82  3.000
 8S8  H42  C4   C5   111.45  3.000
 8S8  C3   C4   C5   104.27  3.000
 8S8  H8   C8   C23  107.92  3.000
 8S8  H8   C8   C21  108.56  3.000
 8S8  C23  C8   C21  110.88  3.000
 8S8  H8   C8   C7   108.27  3.000
 8S8  C21  C8   C7   113.20  3.000
 8S8  C23  C8   C7   107.84  3.000
 8S8  H92  C9   H91  107.79  3.000
 8S8  H92  C9   C24  113.51  3.000
 8S8  H91  C9   C24  109.87  3.000
 8S8  H92  C9   C10  111.55  3.000
 8S8  H91  C9   C10  110.57  3.000
 8S8  C24  C9   C10  103.55  3.000
 8S8  C25  N1   C2   120.17  3.000
 8S8  C2   N1   C5   113.52  3.000
 8S8  C25  N1   C5   126.30  3.000
 8S8  H25  N2   C21  118.04  3.000
 8S8  H25  N2   C20  118.26  3.000
 8S8  C21  N2   C20  121.54  3.000
 8S8  C31  N3   C27  126.73  3.000
 8S8  C27  N3   C10  112.41  3.000
 8S8  C31  N3   C10  120.51  3.000
 8S8  H43  N4   C32  119.02  3.000
 8S8  H43  N4   C12  117.11  3.000
 8S8  C32  N4   C12  123.77  3.000
 8S8  C35  N5   C30  112.87  3.000
 8S8  C30  N5   C11  127.39  3.000
 8S8  C35  N5   C11  119.74  3.000
 8S8  H1   O2   C1   110.28  3.000
 8S8  O5   C32  N4   123.22  3.000
 8S8  O5   C32  C33  121.80  3.000
 8S8  N4   C32  C33  114.98  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
 8S8  CONST_01  C18  C17  C16  C14     0.00   0.0  0
 8S8  CONST_02  C18  C19  C15  C14     0.00   0.0  0
 8S8  CONST_03  C17  C18  C19  C15     0.00   0.0  0
 8S8  CONST_04  C17  C16  C14  C15     0.00   0.0  0
 8S8  CONST_05  C19  C18  C17  C16     0.00   0.0  0
 8S8  CONST_06  C19  C15  C14  C16     0.00   0.0  0
 8S8  CONST_07  C35  C31  N3   C10   180.00   0.0  0
 8S8  CONST_08  C35  C31  N3   C27     0.00   0.0  0
 8S8  CONST_09  C17  C16  C14  C13   180.00   0.0  0
 8S8  CONST_10  C19  C15  C14  C13   180.00   0.0  0
 8S8  CONST_11  CL   C15  C14  C16   180.00   0.0  0
 8S8  CONST_12  CL   C15  C19  C18   180.00   0.0  0
 8S8  CONST_13  O3   C31  N3   C10     0.00   0.0  0
 8S8  CONST_14  O3   C31  N3   C27   180.00   0.0  0
 8S8  CONST_15  H17  C17  C16  C14   180.00   0.0  0
 8S8  CONST_16  H19  C19  C15  C14   180.00   0.0  0
 8S8  CONST_17  H18  C18  C19  C15   180.00   0.0  0
 8S8  CONST_18  H16  C16  C14  C15   180.00   0.0  0
 8S8  CONST_19  H18  C18  C17  C16   180.00   0.0  0
 8S8  CONST_20  H19  C19  C18  C17   180.00   0.0  0
 8S8  CONST_21  H16  C16  C17  C18   180.00   0.0  0
 8S8  CONST_22  H17  C17  C18  C19   180.00   0.0  0
 8S8  CONST_23  C21  N2   C20  C10   180.00   0.0  0
 8S8  CONST_24  C35  N5   C11  C12   180.00   0.0  0
 8S8  CONST_25  C30  N5   C11  C12     0.00   0.0  0
 8S8  CONST_26  O4   C11  N5   C30   180.00   0.0  0
 8S8  CONST_27  O4   C11  N5   C35     0.00   0.0  0
 8S8  CONST_28  O6   C20  N2   C21     0.00   0.0  0
 8S8  CONST_29  H25  N2   C20  C10     0.00   0.0  0
 8S8  CONST_30  H1   O2   C1   C2    180.00   0.0  0
 8S8  CONST_31  O5   C32  N4   C12     0.00   0.0  0
 8S8  CONST_32  C33  C32  N4   C12   180.00   0.0  0
 8S8  CONST_33  H43  N4   C32  C33     0.00   0.0  0
 8S8  CONST_34  H43  N4   C32  O5    180.00   0.0  0
 8S8  CONST_35  H25  N2   C20  O6    180.00   0.0  0
 8S8  CONST_36  H1   O2   C1   O1      0.00   0.0  0
 8S8  Var_01    C2   C3   C4   C5    -37.25  30.0  1
 8S8  Var_02    C27  C24  C9   C10    38.21  30.0  1
 8S8  Var_03    C35  C26  C28  C27     2.74  30.0  1
 8S8  Var_04    C35  N5   C30  C29    18.31  30.0  1
 8S8  Var_05    C35  C34  C29  C30    39.52  30.0  1
 8S8  Var_06    N5   C30  C29  C34   -35.22  30.0  1
 8S8  Var_07    C29  C30  N5   C11  -163.01  30.0  1
 8S8  Var_08    H32  C3   C4   C5     78.78  30.0  1
 8S8  Var_09    H31  C3   C4   C5   -159.88  30.0  1
 8S8  Var_10    H4A  C24  C9   C10   159.09  30.0  1
 8S8  Var_11    H24  C24  C9   C10   -78.91  30.0  1
 8S8  Var_12    H42  C4   C3   C2   -158.60  30.0  1
 8S8  Var_13    H41  C4   C3   C2     80.67  30.0  1
 8S8  Var_14    H91  C9   C24  C27   -79.91  30.0  1
 8S8  Var_15    H92  C9   C24  C27   159.33  30.0  1
 8S8  Var_16    H26  C26  C28  C27   178.97  30.0  1
 8S8  Var_17    H39  C34  C29  C30   -77.59  30.0  1
 8S8  Var_18    H38  C34  C29  C30   161.18  30.0  1
 8S8  Var_19    H30  C30  C29  C34  -155.39  30.0  1
 8S8  Var_20    H36  C30  C29  C34    83.44  30.0  1
 8S8  Var_21    H30  C30  N5   C35   139.02  30.0  1
 8S8  Var_22    H36  C30  N5   C35  -100.03  30.0  1
 8S8  Var_23    H29  C29  C34  C35   160.16  30.0  1
 8S8  Var_24    H37  C29  C34  C35   -78.41  30.0  1
 8S8  Var_25    H28  C28  C26  C35  -175.27  30.0  1
 8S8  Var_26    H29  C29  C30  N5   -156.37  30.0  1
 8S8  Var_27    H37  C29  C30  N5     83.17  30.0  1
 8S8  Var_28    C16  C14  C13  C12    95.93  30.0  2
 8S8  Var_29    C15  C14  C13  C12   -81.82  30.0  2
 8S8  Var_30    H30  C30  N5   C11   -42.30  30.0  1
 8S8  Var_31    H36  C30  N5   C11    78.65  30.0  1
 8S8  Var_32    H13  C13  C14  C15    40.95  30.0  2
 8S8  Var_33    H2A  C13  C14  C15   158.39  30.0  2
 8S8  Var_34    H13  C13  C14  C16  -141.30  30.0  2
 8S8  Var_35    H2A  C13  C14  C16   -23.86  30.0  2
 8S8  Var_36    H35  C33  C32  N4   -130.76  30.0  3
 8S8  Var_37    H33  C33  C32  N4     -8.68  30.0  3
 8S8  Var_38    H34  C33  C32  N4    111.96  30.0  3
 8S8  Var_39    H35  C33  C32  O5     49.73  30.0  3
 8S8  Var_40    H33  C33  C32  O5    171.81  30.0  3
 8S8  Var_41    H34  C33  C32  O5    -67.55  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
 8S8  chir_01  C5   C6   C4   N1   negativ
 8S8  chir_02  C10  N3   C20  C9   positiv
 8S8  chir_03  C12  N4   C13  C11  negativ
 8S8  chir_04  C2   C1   N1   C3   negativ
 8S8  chir_05  C21  N2   C8   C25  negativ
 8S8  chir_06  C27  N3   C24  C28  negativ
 8S8  chir_07  C35  C26  C34  C31  positiv
 8S8  chir_08  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
 8S8  plan-1  C10  0.020
 8S8  plan-1  C27  0.020
 8S8  plan-1  C31  0.020
 8S8  plan-1  C35  0.020
 8S8  plan-1  N3   0.020
 8S8  plan-1  O3   0.020
 8S8  plan-2  C1   0.020
 8S8  plan-2  C2   0.020
 8S8  plan-2  O1   0.020
 8S8  plan-2  O2   0.020
 8S8  plan-2  H1   0.020
 8S8  plan-3  C13  0.020
 8S8  plan-3  C14  0.020
 8S8  plan-3  C15  0.020
 8S8  plan-3  C16  0.020
 8S8  plan-3  C17  0.020
 8S8  plan-3  C18  0.020
 8S8  plan-3  C19  0.020
 8S8  plan-3  CL   0.020
 8S8  plan-3  H16  0.020
 8S8  plan-3  H17  0.020
 8S8  plan-3  H18  0.020
 8S8  plan-3  H19  0.020
 8S8  plan-4  C10  0.020
 8S8  plan-4  C20  0.020
 8S8  plan-4  C21  0.020
 8S8  plan-4  N2   0.020
 8S8  plan-4  O6   0.020
 8S8  plan-4  H25  0.020
 8S8  plan-5  C5   0.020
 8S8  plan-5  C2   0.020
 8S8  plan-5  C21  0.020
 8S8  plan-5  C25  0.020
 8S8  plan-5  N1   0.020
 8S8  plan-5  O7   0.020
 8S8  plan-6  C12  0.020
 8S8  plan-6  C33  0.020
 8S8  plan-6  N4   0.020
 8S8  plan-6  O5   0.020
 8S8  plan-6  H43  0.020
 8S8  plan-6  C32  0.020
 8S8  plan-7  C11  0.020
 8S8  plan-7  C12  0.020
 8S8  plan-7  C30  0.020
 8S8  plan-7  C35  0.020
 8S8  plan-7  N5   0.020
 8S8  plan-7  O4   0.020

