# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 18:01:05 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{S},7~{R},10~{R},13~{S})-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
 8SE  8SE  '(3~{S},7~{R},10~{R},13~{S})-4-[[(3~{S},7~{R},10~{R},13~{S})-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_8SE
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
 8SE  C2   C   CR15   0  -0.204   6.3440   1.0578  -2.7609
 8SE  N3   N   NR5    0  -0.487   0.7155  -2.3861   0.4500
 8SE  C4   C   CH2    0  -0.480   6.1811   3.4269  -2.6855
 8SE  C5   C   CR15   0  -0.077   5.2242   2.8854  -1.6111
 8SE  N2   N   NT     0  -0.496   3.3835   0.0490   0.9932
 8SE  C3   C   CH2    0  -0.472   6.3138   2.2812  -3.6753
 8SE  C1   C   C      0   0.414   7.7665   0.7782  -2.2218
 8SE  O1   O   OC    -1  -0.623   8.5553   0.2969  -3.0612
 8SE  N1   N   NR5    0  -0.470   5.4153   1.4337  -1.7104
 8SE  C7   C   C1     0  -0.198   5.4493   3.0557   0.9435
 8SE  C8   C   CH1    0  -0.322   5.0784   1.6503   1.2835
 8SE  C9   C   CH2    0  -0.469   2.8410  -3.0397   1.1730
 8SE  C10  C   CR15   0  -0.229   1.8658  -1.8591   1.1506
 8SE  N5   N   NR5    0  -0.487  -2.7495  -1.4705  -0.3261
 8SE  C11  C   C      0   0.578  -3.4494  -1.6004   0.8175
 8SE  C6   C   C1     0  -0.219   5.4920   3.5549  -0.2876
 8SE  O2   O   O      0  -0.583   8.0065   1.0701  -1.0387
 8SE  N4   N   NH1    0  -0.634  -5.5287  -1.1683   2.0421
 8SE  C13  C   CH2    0  -0.552  -4.2699   0.7706   1.0799
 8SE  C14  C   CR6    0   0.243  -5.4400   1.6873   1.2977
 8SE  C12  C   CH1    0  -0.193  -4.6880  -0.7110   0.9689
 8SE  C16  C   CR16   0  -0.328  -5.6985   2.2149   2.5620
 8SE  C18  C   CR16   0  -0.281  -7.6284   3.3968   1.7595
 8SE  C19  C   CR16   0  -0.196  -7.3950   2.8969   0.4880
 8SE  C17  C   CR16   0  -0.229  -6.7737   3.0579   2.7983
 8SE  C15  C   CR6    0  -0.125  -6.3115   2.0577   0.2751
 8SE  O4   O   O      0  -0.470  -3.1013  -2.3718   1.6940
 8SE  C21  C   CH1    0  -0.151   4.1039   1.0575   0.2580
 8SE  C22  C   CH2    0  -0.285   3.7314   0.0471   2.4108
 8SE  C20  C   C      0   0.591   2.4473  -0.6838   0.3672
 8SE  O5   O   O      0  -0.496  -4.2704  -0.5448   3.8246
 8SE  C24  C   CH2    0  -0.479   2.5361  -3.7448  -0.1365
 8SE  C27  C   CR15   0  -0.071   1.0128  -3.6191  -0.2933
 8SE  C25  C   C      0   0.564   4.9182   0.5013  -0.8900
 8SE  C23  C   CH2    0  -0.463   4.3461   1.4290   2.6049
 8SE  O6   O   O      0  -0.480   2.1145  -0.4557  -0.7844
 8SE  C29  C   CH2    0  -0.457  -2.4069  -1.6743  -2.6223
 8SE  C30  C   CH2    0  -0.297  -3.1849  -0.8750  -1.5871
 8SE  C31  C   C      0   0.569  -0.4216  -1.6681   0.4546
 8SE  C33  C   CH3    0  -0.780  -6.2371  -1.8354   4.2402
 8SE  O7   O   O      0  -0.495   5.1554  -0.6929  -1.0032
 8SE  C35  C   CR15   0  -0.163  -1.5004  -2.1793  -0.4730
 8SE  C34  C   CR15   0  -0.324  -1.0716  -1.8926  -1.9196
 8SE  C47  C   C1     0  -0.203  -0.2024  -2.9753  -2.4650
 8SE  C48  C   C1     0  -0.219   0.6506  -3.7003  -1.7509
 8SE  CL   CL  CL     0  -0.131  -6.0478   1.4834  -1.3463
 8SE  H22  H   HCR5   0   0.247   5.9792   0.1678  -3.2777
 8SE  H41  H   HCH2   0   0.251   5.7982   4.3475  -3.1254
 8SE  H42  H   HCH2   0   0.241   7.1502   3.6550  -2.2362
 8SE  H5   H   HCR5   0   0.261   4.1960   3.1300  -1.9128
 8SE  H31  H   HCH2   0   0.248   7.1993   2.3494  -4.3055
 8SE  H32  H   HCH2   0   0.236   5.4400   2.2396  -4.3299
 8SE  H7   H   H      0   0.245   5.7037   3.7105   1.7709
 8SE  H8   H   HCH1   0   0.278   5.9882   1.0363   1.2990
 8SE  H91  H   HCH2   0   0.268   3.8811  -2.7259   1.2516
 8SE  H92  H   HCH2   0   0.256   2.6183  -3.6827   2.0262
 8SE  H10  H   HCR5   0   0.289   1.5914  -1.5486   2.1598
 8SE  H6   H   H      0   0.247   5.7343   4.6083  -0.3941
 8SE  H43  H   HNH1   0   0.402  -6.3441  -1.6890   1.7669
 8SE  H13  H   HCH2   0   0.272  -3.7531   1.0493   0.1611
 8SE  H2A  H   HCH2   0   0.287  -3.5549   0.8893   1.8905
 8SE  H12  H   HCH1   0   0.283  -5.2996  -0.8117   0.0703
 8SE  H16  H   HCR6   0   0.259  -5.0359   1.9537   3.3764
 8SE  H18  H   HCR6   0   0.266  -8.4723   4.0520   1.9296
 8SE  H19  H   HCR6   0   0.277  -8.0473   3.1609  -0.3335
 8SE  H17  H   HCR6   0   0.260  -6.9417   3.4498   3.7928
 8SE  H21  H   HCH1   0   0.273   3.4170   1.8328  -0.1000
 8SE  H94  H   HCH2   0   0.261   2.8557  -0.1049   3.0407
 8SE  H95  H   HCH2   0   0.243   4.4573  -0.7385   2.6412
 8SE  H24  H   HCH2   0   0.253   3.0358  -3.2339  -0.9623
 8SE  H5A  H   HCH2   0   0.262   2.8491  -4.7880  -0.1500
 8SE  H27  H   HCR5   0   0.269   0.5393  -4.4638   0.2245
 8SE  H93  H   HCH2   0   0.260   5.0095   1.4690   3.4684
 8SE  H23  H   HCH2   0   0.244   3.5621   2.1782   2.7409
 8SE  H29  H   HCH2   0   0.246  -2.8996  -2.6301  -2.8191
 8SE  H37  H   HCH2   0   0.263  -2.3056  -1.1422  -3.5678
 8SE  H36  H   HCH2   0   0.261  -4.2620  -0.9583  -1.7201
 8SE  H30  H   HCH2   0   0.244  -2.9136   0.1831  -1.6423
 8SE  H33  H   HCH3   0   0.261  -6.4177  -1.2573   5.1444
 8SE  H35  H   HCH3   0   0.248  -7.1904  -2.0314   3.7524
 8SE  H34  H   HCH3   0   0.268  -5.8117  -2.7940   4.5417
 8SE  H49  H   HCR5   0   0.280  -1.6446  -3.2570  -0.3332
 8SE  H38  H   HCR5   0   0.283  -0.5179  -0.9457  -1.9445
 8SE  H47  H   H      0   0.250  -0.2850  -3.1813  -3.5271
 8SE  H48  H   H      0   0.252   1.1915  -4.4913  -2.2620
 8SE  O3   O   O      0  -0.477  -0.5436  -0.6368   1.0939
 8SE  C32  C   C      0   0.541  -5.2433  -1.1160   3.3586

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
 8SE  C24  C27  single    1.537  0.020  1.537
 8SE  C24  C9   single    1.518  0.020  1.518
 8SE  C48  C27  single    1.504  0.020  1.504
 8SE  C48  C47  double    1.328  0.020  1.328
 8SE  C27  N3   single    1.470  0.020  1.470
 8SE  C9   C10  single    1.531  0.020  1.531
 8SE  C47  C34  single    1.492  0.020  1.492
 8SE  O2   C1   deloc     1.242  0.020  1.242
 8SE  N3   C10  single    1.446  0.020  1.446
 8SE  N3   C31  single    1.345  0.020  1.345
 8SE  O7   C25  double    1.223  0.020  1.223
 8SE  C10  C20  single    1.527  0.020  1.527
 8SE  C35  C34  single    1.536  0.020  1.536
 8SE  C35  C31  single    1.512  0.020  1.512
 8SE  C35  N5   single    1.444  0.020  1.444
 8SE  C34  C29  single    1.525  0.020  1.525
 8SE  C29  C30  single    1.522  0.020  1.522
 8SE  C31  O3   double    1.219  0.020  1.219
 8SE  O5   C32  double    1.221  0.020  1.221
 8SE  C1   C2   single    1.547  0.020  1.547
 8SE  C1   O1   deloc     1.248  0.020  1.248
 8SE  O6   C20  double    1.220  0.020  1.220
 8SE  C20  N2   single    1.344  0.020  1.344
 8SE  O4   C11  double    1.218  0.020  1.218
 8SE  C33  C32  single    1.511  0.020  1.511
 8SE  C2   N1   single    1.452  0.020  1.452
 8SE  C2   C3   single    1.528  0.020  1.528
 8SE  C32  N4   single    1.348  0.020  1.348
 8SE  N5   C11  single    1.347  0.020  1.347
 8SE  N5   C30  single    1.461  0.020  1.461
 8SE  C25  N1   single    1.338  0.020  1.338
 8SE  C25  C21  single    1.513  0.020  1.513
 8SE  C11  C12  single    1.532  0.020  1.532
 8SE  N2   C22  single    1.460  0.020  1.460
 8SE  N2   C21  single    1.441  0.020  1.441
 8SE  C22  C23  single    1.525  0.020  1.525
 8SE  N1   C5   single    1.468  0.020  1.468
 8SE  N4   C12  single    1.438  0.020  1.438
 8SE  C3   C4   single    1.520  0.020  1.520
 8SE  C21  C8   single    1.534  0.020  1.534
 8SE  C12  C13  single    1.543  0.020  1.543
 8SE  C8   C23  single    1.527  0.020  1.527
 8SE  C8   C7   single    1.493  0.020  1.493
 8SE  C5   C4   single    1.537  0.020  1.537
 8SE  C5   C6   single    1.507  0.020  1.507
 8SE  C7   C6   double    1.329  0.020  1.329
 8SE  C13  C14  single    1.502  0.020  1.502
 8SE  C14  C16  aromatic  1.394  0.020  1.394
 8SE  C14  C15  aromatic  1.394  0.020  1.394
 8SE  CL   C15  single    1.740  0.020  1.740
 8SE  C16  C17  aromatic  1.387  0.020  1.387
 8SE  C15  C19  aromatic  1.387  0.020  1.387
 8SE  C17  C18  aromatic  1.387  0.020  1.387
 8SE  C19  C18  aromatic  1.386  0.020  1.386
 8SE  C2   H22  single    0.970  0.020  1.090
 8SE  C4   H41  single    0.970  0.020  1.090
 8SE  C4   H42  single    0.970  0.020  1.090
 8SE  C5   H5   single    0.970  0.020  1.090
 8SE  C3   H31  single    0.970  0.020  1.090
 8SE  C3   H32  single    0.970  0.020  1.090
 8SE  C7   H7   single    0.930  0.020  1.080
 8SE  C8   H8   single    0.970  0.020  1.090
 8SE  C9   H91  single    0.970  0.020  1.090
 8SE  C9   H92  single    0.970  0.020  1.090
 8SE  C10  H10  single    0.970  0.020  1.090
 8SE  C6   H6   single    0.930  0.020  1.080
 8SE  N4   H43  single    0.860  0.020  1.020
 8SE  C13  H13  single    0.970  0.020  1.090
 8SE  C13  H2A  single    0.970  0.020  1.090
 8SE  C12  H12  single    0.970  0.020  1.090
 8SE  C16  H16  single    0.930  0.020  1.080
 8SE  C18  H18  single    0.930  0.020  1.080
 8SE  C19  H19  single    0.930  0.020  1.080
 8SE  C17  H17  single    0.930  0.020  1.080
 8SE  C21  H21  single    0.970  0.020  1.090
 8SE  C22  H94  single    0.970  0.020  1.090
 8SE  C22  H95  single    0.970  0.020  1.090
 8SE  C24  H24  single    0.970  0.020  1.090
 8SE  C24  H5A  single    0.970  0.020  1.090
 8SE  C27  H27  single    0.970  0.020  1.090
 8SE  C23  H93  single    0.970  0.020  1.090
 8SE  C23  H23  single    0.970  0.020  1.090
 8SE  C29  H29  single    0.970  0.020  1.090
 8SE  C29  H37  single    0.970  0.020  1.090
 8SE  C30  H36  single    0.970  0.020  1.090
 8SE  C30  H30  single    0.970  0.020  1.090
 8SE  C33  H33  single    0.970  0.020  1.090
 8SE  C33  H35  single    0.970  0.020  1.090
 8SE  C33  H34  single    0.970  0.020  1.090
 8SE  C35  H49  single    0.970  0.020  1.090
 8SE  C34  H38  single    0.970  0.020  1.090
 8SE  C47  H47  single    0.930  0.020  1.080
 8SE  C48  H48  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
 8SE  H22  C2   N1   109.86  3.000
 8SE  H22  C2   C1   108.97  3.000
 8SE  N1   C2   C1   112.52  3.000
 8SE  H22  C2   C3   111.27  3.000
 8SE  N1   C2   C3   102.30  3.000
 8SE  C1   C2   C3   111.82  3.000
 8SE  C31  N3   C27  128.35  3.000
 8SE  C31  N3   C10  118.44  3.000
 8SE  C27  N3   C10  112.93  3.000
 8SE  H42  C4   H41  107.54  3.000
 8SE  H42  C4   C3   110.36  3.000
 8SE  H41  C4   C3   113.87  3.000
 8SE  H42  C4   C5   109.78  3.000
 8SE  H41  C4   C5   111.16  3.000
 8SE  C3   C4   C5   104.12  3.000
 8SE  H5   C5   C6   107.96  3.000
 8SE  H5   C5   N1   108.87  3.000
 8SE  C6   C5   N1   118.41  3.000
 8SE  H5   C5   C4   108.18  3.000
 8SE  C6   C5   C4   110.28  3.000
 8SE  N1   C5   C4   102.71  3.000
 8SE  C20  N2   C22  128.16  3.000
 8SE  C22  N2   C21  112.16  3.000
 8SE  C20  N2   C21  119.49  3.000
 8SE  H32  C3   H31  107.82  3.000
 8SE  H32  C3   C4   110.43  3.000
 8SE  H31  C3   C4   113.62  3.000
 8SE  H32  C3   C2   110.12  3.000
 8SE  H31  C3   C2   112.36  3.000
 8SE  C4   C3   C2   102.45  3.000
 8SE  O2   C1   O1   127.52  3.000
 8SE  O1   C1   C2   114.60  3.000
 8SE  O2   C1   C2   117.86  3.000
 8SE  C25  N1   C5   126.84  3.000
 8SE  C5   N1   C2   112.86  3.000
 8SE  C25  N1   C2   120.07  3.000
 8SE  H7   C7   C6   118.16  3.000
 8SE  H7   C7   C8   116.90  3.000
 8SE  C6   C7   C8   124.93  3.000
 8SE  H8   C8   C23  107.71  3.000
 8SE  H8   C8   C21  108.65  3.000
 8SE  C23  C8   C21  102.58  3.000
 8SE  H8   C8   C7   108.90  3.000
 8SE  C23  C8   C7   116.92  3.000
 8SE  C21  C8   C7   111.68  3.000
 8SE  H92  C9   H91  107.95  3.000
 8SE  H92  C9   C24  111.09  3.000
 8SE  H91  C9   C24  112.81  3.000
 8SE  H92  C9   C10  109.62  3.000
 8SE  H91  C9   C10  112.77  3.000
 8SE  C24  C9   C10  102.57  3.000
 8SE  H10  C10  C20  110.56  3.000
 8SE  H10  C10  C9   111.47  3.000
 8SE  C20  C10  C9   110.99  3.000
 8SE  H10  C10  N3   110.59  3.000
 8SE  C20  C10  N3   109.56  3.000
 8SE  C9   C10  N3   103.45  3.000
 8SE  C35  N5   C30  111.73  3.000
 8SE  C30  N5   C11  128.12  3.000
 8SE  C35  N5   C11  119.24  3.000
 8SE  O4   C11  C12  121.82  3.000
 8SE  C12  C11  N5   116.61  3.000
 8SE  O4   C11  N5   121.56  3.000
 8SE  H6   C6   C7   117.53  3.000
 8SE  H6   C6   C5   112.61  3.000
 8SE  C7   C6   C5   129.85  3.000
 8SE  H43  N4   C32  117.32  3.000
 8SE  H43  N4   C12  115.75  3.000
 8SE  C32  N4   C12  126.35  3.000
 8SE  H2A  C13  H13  106.77  3.000
 8SE  H2A  C13  C12  109.67  3.000
 8SE  H13  C13  C12  108.25  3.000
 8SE  H2A  C13  C14  109.72  3.000
 8SE  H13  C13  C14  109.59  3.000
 8SE  C12  C13  C14  112.65  3.000
 8SE  C15  C14  C16  116.67  3.000
 8SE  C15  C14  C13  122.88  3.000
 8SE  C16  C14  C13  120.45  3.000
 8SE  H12  C12  C13  107.43  3.000
 8SE  H12  C12  N4   104.92  3.000
 8SE  C13  C12  N4   114.20  3.000
 8SE  H12  C12  C11  108.54  3.000
 8SE  C13  C12  C11  110.20  3.000
 8SE  N4   C12  C11  111.21  3.000
 8SE  H16  C16  C17  119.57  3.000
 8SE  H16  C16  C14  118.54  3.000
 8SE  C17  C16  C14  121.90  3.000
 8SE  H18  C18  C17  120.72  3.000
 8SE  H18  C18  C19  119.61  3.000
 8SE  C17  C18  C19  119.67  3.000
 8SE  H19  C19  C15  120.15  3.000
 8SE  H19  C19  C18  120.47  3.000
 8SE  C15  C19  C18  119.38  3.000
 8SE  H17  C17  C18  120.27  3.000
 8SE  H17  C17  C16  119.81  3.000
 8SE  C18  C17  C16  119.91  3.000
 8SE  CL   C15  C19  117.46  3.000
 8SE  C19  C15  C14  122.46  3.000
 8SE  CL   C15  C14  120.08  3.000
 8SE  H21  C21  C25  110.45  3.000
 8SE  H21  C21  C8   110.07  3.000
 8SE  C25  C21  C8   107.90  3.000
 8SE  H21  C21  N2   110.39  3.000
 8SE  C8   C21  N2   104.30  3.000
 8SE  C25  C21  N2   113.50  3.000
 8SE  H95  C22  H94  108.14  3.000
 8SE  H95  C22  C23  110.88  3.000
 8SE  H94  C22  C23  112.14  3.000
 8SE  H95  C22  N2   111.32  3.000
 8SE  H94  C22  N2   111.72  3.000
 8SE  C23  C22  N2   102.63  3.000
 8SE  O6   C20  C10  121.60  3.000
 8SE  O6   C20  N2   121.86  3.000
 8SE  C10  C20  N2   116.48  3.000
 8SE  H5A  C24  H24  107.89  3.000
 8SE  H5A  C24  C27  111.22  3.000
 8SE  H24  C24  C27  109.76  3.000
 8SE  H5A  C24  C9   113.44  3.000
 8SE  H24  C24  C9   110.07  3.000
 8SE  C27  C24  C9   104.43  3.000
 8SE  H27  C27  C48  108.16  3.000
 8SE  H27  C27  C24  108.45  3.000
 8SE  C48  C27  C24  109.47  3.000
 8SE  H27  C27  N3   108.64  3.000
 8SE  C48  C27  N3   119.11  3.000
 8SE  C24  C27  N3   102.56  3.000
 8SE  O7   C25  C21  122.25  3.000
 8SE  C21  C25  N1   114.14  3.000
 8SE  O7   C25  N1   123.49  3.000
 8SE  H23  C23  H93  108.24  3.000
 8SE  H23  C23  C22  110.36  3.000
 8SE  H93  C23  C22  112.31  3.000
 8SE  H23  C23  C8   110.63  3.000
 8SE  H93  C23  C8   112.86  3.000
 8SE  C22  C23  C8   102.39  3.000
 8SE  H37  C29  H29  108.22  3.000
 8SE  H37  C29  C34  112.85  3.000
 8SE  H29  C29  C34  110.64  3.000
 8SE  H37  C29  C30  112.42  3.000
 8SE  H29  C29  C30  110.57  3.000
 8SE  C34  C29  C30  102.09  3.000
 8SE  H30  C30  H36  108.26  3.000
 8SE  H30  C30  C29  110.30  3.000
 8SE  H36  C30  C29  112.49  3.000
 8SE  H30  C30  N5   111.35  3.000
 8SE  H36  C30  N5   111.66  3.000
 8SE  C29  C30  N5   102.75  3.000
 8SE  C35  C31  O3   122.43  3.000
 8SE  O3   C31  N3   122.54  3.000
 8SE  C35  C31  N3   114.88  3.000
 8SE  H34  C33  H35  107.88  3.000
 8SE  H34  C33  H33  107.56  3.000
 8SE  H35  C33  H33  108.82  3.000
 8SE  H34  C33  C32  108.85  3.000
 8SE  H35  C33  C32  113.60  3.000
 8SE  H33  C33  C32  109.95  3.000
 8SE  H49  C35  C34  109.90  3.000
 8SE  H49  C35  C31  110.37  3.000
 8SE  C34  C35  C31  108.39  3.000
 8SE  H49  C35  N5   110.84  3.000
 8SE  C31  C35  N5   112.89  3.000
 8SE  C34  C35  N5   104.22  3.000
 8SE  H38  C34  C47  108.91  3.000
 8SE  H38  C34  C35  108.87  3.000
 8SE  C47  C34  C35  111.81  3.000
 8SE  H38  C34  C29  107.94  3.000
 8SE  C35  C34  C29  102.50  3.000
 8SE  C47  C34  C29  116.47  3.000
 8SE  H47  C47  C48  118.14  3.000
 8SE  H47  C47  C34  116.83  3.000
 8SE  C48  C47  C34  125.03  3.000
 8SE  H48  C48  C47  117.68  3.000
 8SE  H48  C48  C27  112.05  3.000
 8SE  C47  C48  C27  130.27  3.000
 8SE  C33  C32  O5   121.62  3.000
 8SE  C33  C32  N4   114.34  3.000
 8SE  O5   C32  N4   124.04  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
 8SE  CONST_01  C18  C17  C16  C14     0.00   0.0  0
 8SE  CONST_02  C18  C19  C15  C14     0.00   0.0  0
 8SE  CONST_03  C19  C15  C14  C16     0.00   0.0  0
 8SE  CONST_04  C19  C18  C17  C16     0.00   0.0  0
 8SE  CONST_05  C15  C14  C16  C17     0.00   0.0  0
 8SE  CONST_06  C15  C19  C18  C17     0.00   0.0  0
 8SE  CONST_07  C17  C16  C14  C13   180.00   0.0  0
 8SE  CONST_08  C19  C15  C14  C13   180.00   0.0  0
 8SE  CONST_09  CL   C15  C14  C16   180.00   0.0  0
 8SE  CONST_10  CL   C15  C19  C18   180.00   0.0  0
 8SE  CONST_11  C22  N2   C20  C10     0.00   0.0  0
 8SE  CONST_12  C21  N2   C20  C10   180.00   0.0  0
 8SE  CONST_13  H17  C17  C16  C14   180.00   0.0  0
 8SE  CONST_14  H19  C19  C15  C14   180.00   0.0  0
 8SE  CONST_15  H18  C18  C17  C16   180.00   0.0  0
 8SE  CONST_16  H16  C16  C17  C18   180.00   0.0  0
 8SE  CONST_17  C35  N5   C11  C12   180.00   0.0  0
 8SE  CONST_19  C35  N5   C11  O4      0.00   0.0  0
 8SE  CONST_21  O6   C20  N2   C21     0.00   0.0  0
 8SE  CONST_22  O6   C20  N2   C22   180.00   0.0  0
 8SE  CONST_23  O5   C32  N4   C12     0.00   0.0  0
 8SE  CONST_24  C33  C32  N4   C12   180.00   0.0  0
 8SE  CONST_25  H43  N4   C32  O5    180.00   0.0  0
 8SE  Var_01    C5   C4   C3   C2    -38.54  30.0  1
 8SE  Var_02    C8   C23  C22  N2    -35.78  30.0  1
 8SE  Var_03    C27  C24  C9   C10   -37.49  30.0  1
 8SE  Var_04    C34  C29  C30  N5    -36.83  30.0  1
 8SE  Var_05    C23  C22  N2   C21    19.24  30.0  1
 8SE  Var_06    C35  N5   C30  C29    20.06  30.0  1
 8SE  Var_07    C16  C14  C13  C12   103.31  30.0  2
 8SE  Var_08    H33  C33  C32  N4   -140.02  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
 8SE  chir_01  C2   C1   N1   C3   negativ
 8SE  chir_02  C5   N1   C6   C4   negativ
 8SE  chir_03  C8   C7   C23  C21  negativ
 8SE  chir_04  C10  N3   C9   C20  negativ
 8SE  chir_05  C12  N4   C13  C11  negativ
 8SE  chir_06  C21  N2   C25  C8   positiv
 8SE  chir_07  C27  C24  C48  N3   positiv
 8SE  chir_08  C35  N5   C31  C34  positiv
 8SE  chir_09  C34  C29  C35  C47  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
 8SE  plan-1  C13  0.020
 8SE  plan-1  C14  0.020
 8SE  plan-1  C16  0.020
 8SE  plan-1  C18  0.020
 8SE  plan-1  C19  0.020
 8SE  plan-1  C17  0.020
 8SE  plan-1  C15  0.020
 8SE  plan-1  CL   0.020
 8SE  plan-1  H16  0.020
 8SE  plan-1  H18  0.020
 8SE  plan-1  H19  0.020
 8SE  plan-1  H17  0.020
 8SE  plan-2  C2   0.020
 8SE  plan-2  C1   0.020
 8SE  plan-2  O1   0.020
 8SE  plan-2  O2   0.020
 8SE  plan-3  N5   0.020
 8SE  plan-3  C11  0.020
 8SE  plan-3  C12  0.020
 8SE  plan-3  O4   0.020
 8SE  plan-3  C30  0.020
 8SE  plan-3  C35  0.020
 8SE  plan-4  N2   0.020
 8SE  plan-4  C10  0.020
 8SE  plan-4  C21  0.020
 8SE  plan-4  C22  0.020
 8SE  plan-4  C20  0.020
 8SE  plan-4  O6   0.020
 8SE  plan-5  C2   0.020
 8SE  plan-5  C5   0.020
 8SE  plan-5  N1   0.020
 8SE  plan-5  C21  0.020
 8SE  plan-5  C25  0.020
 8SE  plan-5  O7   0.020
 8SE  plan-6  N3   0.020
 8SE  plan-6  C10  0.020
 8SE  plan-6  C27  0.020
 8SE  plan-6  C31  0.020
 8SE  plan-6  C35  0.020
 8SE  plan-6  O3   0.020
 8SE  plan-7  N4   0.020
 8SE  plan-7  C12  0.020
 8SE  plan-7  O5   0.020
 8SE  plan-7  C33  0.020
 8SE  plan-7  H43  0.020
 8SE  plan-7  C32  0.020

