# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Sep 22 04:31:21 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: CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CCC[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
 8T5  8T5  "(1~{S},4~{S},7~{R},10~{R})-14-[(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-2-oxidanylidene-3,14-diazatricyclo[8.4.0.0^{3,7}]tetradec-8-ene-4-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_8T5
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
 8T5  N1   N   NT    0  -0.477   5.0998  19.2506  -16.1454
 8T5  C2   C   CH1   0  -0.208   4.1080  18.2055  -16.0504
 8T5  C3   C   CH2   0  -0.480   2.8507  18.9650  -15.6076
 8T5  N4   N   NH1   0  -0.624  15.1534  21.5332  -10.1376
 8T5  C5   C   CH1   0  -0.091   4.5228  20.5980  -16.1897
 8T5  C6   C   C1    0  -0.238   4.9885  21.4588  -17.3319
 8T5  C7   C   C1    0  -0.172   6.1775  21.4906  -17.9247
 8T5  C8   C   CH1   0  -0.331   7.4242  20.7331  -17.5779
 8T5  C1   C   C     0   0.553   3.9073  17.5183  -17.3887
 8T5  C10  C   CR15  0  -0.212  10.1120  18.8187  -13.9289
 8T5  C11  C   C     0   0.579  12.8504  20.8558  -10.3670
 8T5  C12  C   CH1   0  -0.202  13.8007  21.9633   -9.9186
 8T5  C13  C   CH2   0  -0.528  13.4882  23.2482  -10.7198
 8T5  C14  C   CR6   0   0.227  14.4342  24.3572  -10.3687
 8T5  C15  C   CR6   0  -0.108  14.2880  25.1416   -9.2271
 8T5  C16  C   CR16  0  -0.322  15.5472  24.6077  -11.1690
 8T5  C17  C   CR16  0  -0.231  16.4727  25.5891  -10.8469
 8T5  C18  C   CR16  0  -0.277  16.2965  26.3536   -9.7030
 8T5  C19  C   CR16  0  -0.200  15.1958  26.1325   -8.8893
 8T5  C21  C   CH1   0  -0.176   7.3596  20.1341  -16.1647
 8T5  C23  C   CH2   0  -0.444   8.6466  21.6507  -17.6578
 8T5  C24  C   CH2   0  -0.447  10.7723  16.6699  -13.0206
 8T5  C25  C   C     0   0.573   6.4069  18.9462  -16.1387
 8T5  C26  C   C1    0  -0.122  11.0029  18.4972   -9.8577
 8T5  C27  C   CR15  0  -0.056  10.1222  17.5023  -11.9219
 8T5  C28  C   C1    0  -0.271  10.7487  17.4173  -10.5784
 8T5  C29  C   CH2   0  -0.475   9.8342  21.0136   -8.3477
 8T5  C30  C   CH2   0  -0.282  11.0865  21.7390   -8.8122
 8T5  C31  C   C     0   0.605  10.4648  19.9795  -11.8344
 8T5  C33  C   CH3   0  -0.776  17.5176  21.2913   -9.7436
 8T5  C34  C   CH2   0  -0.456   9.3332  20.3585   -9.6261
 8T5  C35  C   CR5   0  -0.088  10.6308  19.8790  -10.3168
 8T5  C4   C   CH2   0  -0.483   3.0181  20.3167  -16.2814
 8T5  C48  C   CH2   0  -0.423   9.9463  20.8598  -17.4644
 8T5  C49  C   CH2   0  -0.336   9.6909  19.5481  -16.7281
 8T5  C9   C   CH2   0  -0.484  10.2224  17.3176  -14.2869
 8T5  N2   N   NT    0  -0.474   8.6738  19.7284  -15.7067
 8T5  N3   N   NR5   0  -0.499  10.1957  18.8416  -12.4841
 8T5  N5   N   NR5   0  -0.494  11.6100  20.8605   -9.8556
 8T5  O1   O   O     0  -0.424   4.2984  17.9379  -18.4456
 8T5  O2   O   OH1   0  -0.591   3.2109  16.3988  -17.2434
 8T5  O3   O   O     0  -0.487  10.5362  21.0574  -12.4045
 8T5  O4   O   O     0  -0.482  13.2084  20.0325  -11.1975
 8T5  O5   O   O     0  -0.490  16.0158  22.3385   -8.2080
 8T5  O6   O   O     0  -0.485   7.8421  19.5011  -13.6342
 8T5  O7   O   O     0  -0.480   6.8085  17.7931  -16.1431
 8T5  CL   CL  CL    0  -0.130  12.9344  24.8877   -8.1664
 8T5  H22  H   HCH1  0   0.303   4.3972  17.4552  -15.3116
 8T5  H32  H   HCH2  0   0.266   2.8701  19.0670  -14.5217
 8T5  H31  H   HCH2  0   0.273   1.9250  18.4585  -15.8762
 8T5  H43  H   HNH1  0   0.397  15.3476  21.0616  -11.0070
 8T5  H5   H   HCH1  0   0.276   4.7283  21.1084  -15.2404
 8T5  H6   H   H     0   0.256   4.2295  22.1381  -17.7068
 8T5  H7   H   H     0   0.249   6.2891  22.1664  -18.7671
 8T5  H8   H   HCH1  0   0.271   7.5536  19.9321  -18.3176
 8T5  H10  H   HCR5  0   0.290  10.9523  19.3838  -14.3374
 8T5  H12  H   HCH1  0   0.286  13.6874  22.1648   -8.8534
 8T5  H13  H   HCH2  0   0.275  12.4542  23.5547  -10.5523
 8T5  H2A  H   HCH2  0   0.276  13.5792  23.0218  -11.7844
 8T5  H16  H   HCR6  0   0.258  15.6839  24.0145  -12.0649
 8T5  H17  H   HCR6  0   0.260  17.3270  25.7558  -11.4895
 8T5  H18  H   HCR6  0   0.265  17.0094  27.1238   -9.4402
 8T5  H19  H   HCR6  0   0.276  15.0474  26.7246   -7.9962
 8T5  H21  H   HCH1  0   0.287   6.9910  20.9184  -15.4963
 8T5  H93  H   HCH2  0   0.238   8.5477  22.4227  -16.8898
 8T5  H23  H   HCH2  0   0.253   8.6556  22.1701  -18.6174
 8T5  H24  H   HCH2  0   0.258  10.5235  15.6123  -12.9435
 8T5  H4A  H   HCH2  0   0.246  11.8583  16.7740  -12.9669
 8T5  H26  H   H     0   0.265  11.4448  18.4151   -8.8711
 8T5  H27  H   HCR5  0   0.266   9.0677  17.2013  -11.8401
 8T5  H28  H   H     0   0.263  10.9615  16.4259  -10.1970
 8T5  H29  H   HCH2  0   0.263   9.1066  21.6949   -7.9092
 8T5  H37  H   HCH2  0   0.250  10.0828  20.2615   -7.5966
 8T5  H36  H   HCH2  0   0.263  11.8078  21.8768   -8.0084
 8T5  H30  H   HCH2  0   0.247  10.8367  22.7226   -9.2177
 8T5  H34  H   HCH3  0   0.265  18.1717  22.1520   -9.8871
 8T5  H33  H   HCH3  0   0.263  17.9670  20.6682   -8.9711
 8T5  H35  H   HCH3  0   0.248  17.4878  20.7263  -10.6733
 8T5  H38  H   HCH2  0   0.259   8.8332  21.1010  -10.2522
 8T5  H39  H   HCH2  0   0.268   8.6385  19.5371   -9.4576
 8T5  H41  H   HCH2  0   0.269   2.4376  21.1071  -15.8082
 8T5  H42  H   HCH2  0   0.252   2.7091  20.2642  -17.3279
 8T5  H94  H   HCH2  0   0.239  10.4033  20.6264  -18.4274
 8T5  H48  H   HCH2  0   0.241  10.6680  21.4608  -16.9092
 8T5  H49  H   HCH2  0   0.253   9.3646  18.7714  -17.4248
 8T5  H95  H   HCH2  0   0.278  10.6150  19.1857  -16.2887
 8T5  H92  H   HCH2  0   0.255   9.2397  16.9045  -14.5226
 8T5  H91  H   HCH2  0   0.269  10.8591  17.1590  -15.1552
 8T5  H1   H   HOH1  0   0.481   3.0514  15.9876  -18.1068
 8T5  C20  C   C     0   0.579   8.7835  19.3938  -14.4053
 8T5  C32  C   C     0   0.527  16.1652  21.7726   -9.2807

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
 8T5  O1   C1   double    1.203  0.020  1.203
 8T5  C48  C23  single    1.534  0.020  1.534
 8T5  C48  C49  single    1.526  0.020  1.526
 8T5  C23  C8   single    1.531  0.020  1.531
 8T5  C7   C8   single    1.499  0.020  1.499
 8T5  C7   C6   double    1.329  0.020  1.329
 8T5  C8   C21  single    1.536  0.020  1.536
 8T5  O2   C1   single    1.326  0.020  1.326
 8T5  C1   C2   single    1.518  0.020  1.518
 8T5  C49  N2   single    1.453  0.020  1.453
 8T5  C6   C5   single    1.504  0.020  1.504
 8T5  O7   C25  double    1.221  0.020  1.221
 8T5  C21  C25  single    1.523  0.020  1.523
 8T5  C21  N2   single    1.450  0.020  1.450
 8T5  C25  N1   single    1.342  0.020  1.342
 8T5  C4   C5   single    1.533  0.020  1.533
 8T5  C4   C3   single    1.520  0.020  1.520
 8T5  N1   C5   single    1.466  0.020  1.466
 8T5  N1   C2   single    1.444  0.020  1.444
 8T5  N2   C20  single    1.348  0.020  1.348
 8T5  C2   C3   single    1.534  0.020  1.534
 8T5  C20  C10  single    1.524  0.020  1.524
 8T5  C20  O6   double    1.222  0.020  1.222
 8T5  C9   C10  single    1.547  0.020  1.547
 8T5  C9   C24  single    1.525  0.020  1.525
 8T5  C10  N3   single    1.447  0.020  1.447
 8T5  C24  C27  single    1.524  0.020  1.524
 8T5  N3   C27  single    1.454  0.020  1.454
 8T5  N3   C31  single    1.338  0.020  1.338
 8T5  O3   C31  double    1.221  0.020  1.221
 8T5  C27  C28  single    1.485  0.020  1.485
 8T5  C31  C35  single    1.530  0.020  1.530
 8T5  O4   C11  double    1.223  0.020  1.223
 8T5  C13  C14  single    1.499  0.020  1.499
 8T5  C13  C12  single    1.546  0.020  1.546
 8T5  C16  C14  aromatic  1.393  0.020  1.393
 8T5  C16  C17  aromatic  1.387  0.020  1.387
 8T5  C28  C26  double    1.323  0.020  1.323
 8T5  C14  C15  aromatic  1.393  0.020  1.393
 8T5  C17  C18  aromatic  1.387  0.020  1.387
 8T5  C35  C26  single    1.503  0.020  1.503
 8T5  C35  N5   single    1.461  0.020  1.461
 8T5  C35  C34  single    1.546  0.020  1.546
 8T5  C11  N5   single    1.342  0.020  1.342
 8T5  C11  C12  single    1.527  0.020  1.527
 8T5  N5   C30  single    1.461  0.020  1.461
 8T5  C12  N4   single    1.436  0.020  1.436
 8T5  C34  C29  single    1.521  0.020  1.521
 8T5  C15  C19  aromatic  1.386  0.020  1.386
 8T5  C15  CL   single    1.738  0.020  1.738
 8T5  C18  C19  aromatic  1.387  0.020  1.387
 8T5  N4   C32  single    1.347  0.020  1.347
 8T5  C30  C29  single    1.520  0.020  1.520
 8T5  C32  C33  single    1.508  0.020  1.508
 8T5  C32  O5   double    1.222  0.020  1.222
 8T5  C2   H22  single    0.970  0.020  1.090
 8T5  C3   H32  single    0.970  0.020  1.090
 8T5  C3   H31  single    0.970  0.020  1.090
 8T5  N4   H43  single    0.860  0.020  1.020
 8T5  C5   H5   single    0.970  0.020  1.090
 8T5  C6   H6   single    0.930  0.020  1.080
 8T5  C7   H7   single    0.930  0.020  1.080
 8T5  C8   H8   single    0.970  0.020  1.090
 8T5  C10  H10  single    0.970  0.020  1.090
 8T5  C12  H12  single    0.970  0.020  1.090
 8T5  C13  H13  single    0.970  0.020  1.090
 8T5  C13  H2A  single    0.970  0.020  1.090
 8T5  C16  H16  single    0.930  0.020  1.080
 8T5  C17  H17  single    0.930  0.020  1.080
 8T5  C18  H18  single    0.930  0.020  1.080
 8T5  C19  H19  single    0.930  0.020  1.080
 8T5  C21  H21  single    0.970  0.020  1.090
 8T5  C23  H93  single    0.970  0.020  1.090
 8T5  C23  H23  single    0.970  0.020  1.090
 8T5  C24  H24  single    0.970  0.020  1.090
 8T5  C24  H4A  single    0.970  0.020  1.090
 8T5  C26  H26  single    0.930  0.020  1.080
 8T5  C27  H27  single    0.970  0.020  1.090
 8T5  C28  H28  single    0.930  0.020  1.080
 8T5  C29  H29  single    0.970  0.020  1.090
 8T5  C29  H37  single    0.970  0.020  1.090
 8T5  C30  H36  single    0.970  0.020  1.090
 8T5  C30  H30  single    0.970  0.020  1.090
 8T5  C33  H34  single    0.970  0.020  1.090
 8T5  C33  H33  single    0.970  0.020  1.090
 8T5  C33  H35  single    0.970  0.020  1.090
 8T5  C34  H38  single    0.970  0.020  1.090
 8T5  C34  H39  single    0.970  0.020  1.090
 8T5  C4   H41  single    0.970  0.020  1.090
 8T5  C4   H42  single    0.970  0.020  1.090
 8T5  C48  H94  single    0.970  0.020  1.090
 8T5  C48  H48  single    0.970  0.020  1.090
 8T5  C49  H49  single    0.970  0.020  1.090
 8T5  C49  H95  single    0.970  0.020  1.090
 8T5  C9   H92  single    0.970  0.020  1.090
 8T5  C9   H91  single    0.970  0.020  1.090
 8T5  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
 8T5  C25  N1   C5   126.28  3.000
 8T5  C5   N1   C2   113.37  3.000
 8T5  C25  N1   C2   120.30  3.000
 8T5  H22  C2   C1   108.70  3.000
 8T5  H22  C2   C3   111.22  3.000
 8T5  C1   C2   C3   111.73  3.000
 8T5  H22  C2   N1   111.09  3.000
 8T5  C3   C2   N1   102.92  3.000
 8T5  C1   C2   N1   111.13  3.000
 8T5  H31  C3   H32  107.71  3.000
 8T5  H31  C3   C4   113.46  3.000
 8T5  H32  C3   C4   110.87  3.000
 8T5  H31  C3   C2   113.28  3.000
 8T5  H32  C3   C2   108.60  3.000
 8T5  C4   C3   C2   102.83  3.000
 8T5  H43  N4   C32  119.14  3.000
 8T5  H43  N4   C12  116.95  3.000
 8T5  C32  N4   C12  123.86  3.000
 8T5  H5   C5   C4   108.71  3.000
 8T5  H5   C5   C6   109.44  3.000
 8T5  C4   C5   C6   111.31  3.000
 8T5  H5   C5   N1   109.12  3.000
 8T5  C4   C5   N1   102.67  3.000
 8T5  C6   C5   N1   115.28  3.000
 8T5  H6   C6   C7   117.17  3.000
 8T5  H6   C6   C5   113.82  3.000
 8T5  C7   C6   C5   129.00  3.000
 8T5  H7   C7   C8   114.11  3.000
 8T5  H7   C7   C6   116.93  3.000
 8T5  C8   C7   C6   128.95  3.000
 8T5  H8   C8   C23  107.94  3.000
 8T5  H8   C8   C21  109.89  3.000
 8T5  C23  C8   C21  108.38  3.000
 8T5  H8   C8   C7   108.11  3.000
 8T5  C21  C8   C7   112.01  3.000
 8T5  C23  C8   C7   110.44  3.000
 8T5  O2   C1   O1   124.17  3.000
 8T5  O2   C1   C2   110.79  3.000
 8T5  O1   C1   C2   125.03  3.000
 8T5  H10  C10  N3   108.71  3.000
 8T5  H10  C10  C9   111.14  3.000
 8T5  N3   C10  C9   104.02  3.000
 8T5  H10  C10  C20  111.01  3.000
 8T5  N3   C10  C20  110.88  3.000
 8T5  C9   C10  C20  110.85  3.000
 8T5  O4   C11  N5   122.13  3.000
 8T5  N5   C11  C12  117.45  3.000
 8T5  O4   C11  C12  120.37  3.000
 8T5  H12  C12  C13  109.38  3.000
 8T5  H12  C12  C11  110.88  3.000
 8T5  C13  C12  C11  108.96  3.000
 8T5  H12  C12  N4   107.59  3.000
 8T5  C11  C12  N4   108.92  3.000
 8T5  C13  C12  N4   111.12  3.000
 8T5  H2A  C13  H13  106.66  3.000
 8T5  H2A  C13  C14  109.21  3.000
 8T5  H13  C13  C14  110.74  3.000
 8T5  H2A  C13  C12  108.42  3.000
 8T5  H13  C13  C12  110.20  3.000
 8T5  C14  C13  C12  111.46  3.000
 8T5  C16  C14  C15  116.96  3.000
 8T5  C15  C14  C13  122.83  3.000
 8T5  C16  C14  C13  120.16  3.000
 8T5  CL   C15  C19  117.76  3.000
 8T5  CL   C15  C14  119.98  3.000
 8T5  C19  C15  C14  122.26  3.000
 8T5  H16  C16  C17  119.69  3.000
 8T5  H16  C16  C14  118.52  3.000
 8T5  C17  C16  C14  121.79  3.000
 8T5  H17  C17  C18  120.34  3.000
 8T5  H17  C17  C16  119.87  3.000
 8T5  C18  C17  C16  119.79  3.000
 8T5  H18  C18  C19  119.61  3.000
 8T5  H18  C18  C17  120.59  3.000
 8T5  C19  C18  C17  119.80  3.000
 8T5  H19  C19  C18  120.41  3.000
 8T5  H19  C19  C15  120.19  3.000
 8T5  C18  C19  C15  119.41  3.000
 8T5  H21  C21  N2   108.23  3.000
 8T5  H21  C21  C25  109.75  3.000
 8T5  N2   C21  C25  110.08  3.000
 8T5  H21  C21  C8   107.25  3.000
 8T5  N2   C21  C8   111.20  3.000
 8T5  C25  C21  C8   110.26  3.000
 8T5  H23  C23  H93  106.40  3.000
 8T5  H23  C23  C48  110.45  3.000
 8T5  H93  C23  C48  110.62  3.000
 8T5  H23  C23  C8   109.74  3.000
 8T5  H93  C23  C8   108.32  3.000
 8T5  C48  C23  C8   111.17  3.000
 8T5  H4A  C24  H24  108.43  3.000
 8T5  H4A  C24  C9   111.03  3.000
 8T5  H24  C24  C9   112.88  3.000
 8T5  H4A  C24  C27  109.67  3.000
 8T5  H24  C24  C27  112.45  3.000
 8T5  C9   C24  C27  102.29  3.000
 8T5  O7   C25  C21  122.06  3.000
 8T5  C21  C25  N1   115.61  3.000
 8T5  O7   C25  N1   122.31  3.000
 8T5  H26  C26  C35  116.65  3.000
 8T5  H26  C26  C28  120.81  3.000
 8T5  C35  C26  C28  122.45  3.000
 8T5  H27  C27  N3   109.23  3.000
 8T5  H27  C27  C28  108.76  3.000
 8T5  N3   C27  C28  112.40  3.000
 8T5  H27  C27  C24  108.25  3.000
 8T5  C28  C27  C24  116.17  3.000
 8T5  N3   C27  C24  101.70  3.000
 8T5  H28  C28  C27  116.99  3.000
 8T5  H28  C28  C26  121.17  3.000
 8T5  C27  C28  C26  121.82  3.000
 8T5  H37  C29  H29  107.83  3.000
 8T5  H37  C29  C34  110.88  3.000
 8T5  H29  C29  C34  112.81  3.000
 8T5  H37  C29  C30  110.57  3.000
 8T5  H29  C29  C30  112.02  3.000
 8T5  C34  C29  C30  102.72  3.000
 8T5  H30  C30  H36  108.15  3.000
 8T5  H30  C30  N5   110.99  3.000
 8T5  H36  C30  N5   111.47  3.000
 8T5  H30  C30  C29  110.76  3.000
 8T5  H36  C30  C29  112.37  3.000
 8T5  N5   C30  C29  103.09  3.000
 8T5  O3   C31  N3   122.40  3.000
 8T5  O3   C31  C35  120.97  3.000
 8T5  N3   C31  C35  116.60  3.000
 8T5  H35  C33  H33  108.67  3.000
 8T5  H35  C33  H34  108.29  3.000
 8T5  H33  C33  H34  107.29  3.000
 8T5  H35  C33  C32  113.78  3.000
 8T5  H33  C33  C32  109.56  3.000
 8T5  H34  C33  C32  109.05  3.000
 8T5  H39  C34  H38  108.03  3.000
 8T5  H39  C34  C35  111.75  3.000
 8T5  H38  C34  C35  109.80  3.000
 8T5  H39  C34  C29  113.89  3.000
 8T5  H38  C34  C29  109.86  3.000
 8T5  C35  C34  C29  103.44  3.000
 8T5  N5   C35  C34  102.30  3.000
 8T5  C34  C35  C31  109.37  3.000
 8T5  N5   C35  C31  109.98  3.000
 8T5  C34  C35  C26  110.88  3.000
 8T5  N5   C35  C26  110.81  3.000
 8T5  C31  C35  C26  112.97  3.000
 8T5  H42  C4   H41  107.48  3.000
 8T5  H42  C4   C5   110.10  3.000
 8T5  H41  C4   C5   111.34  3.000
 8T5  H42  C4   C3   110.54  3.000
 8T5  H41  C4   C3   113.22  3.000
 8T5  C5   C4   C3   104.17  3.000
 8T5  H48  C48  H94  106.85  3.000
 8T5  H48  C48  C49  109.80  3.000
 8T5  H94  C48  C49  108.18  3.000
 8T5  H48  C48  C23  109.92  3.000
 8T5  H94  C48  C23  110.73  3.000
 8T5  C49  C48  C23  111.25  3.000
 8T5  H95  C49  H49  105.95  3.000
 8T5  H95  C49  N2   110.66  3.000
 8T5  H49  C49  N2   109.10  3.000
 8T5  H95  C49  C48  109.87  3.000
 8T5  H49  C49  C48  110.69  3.000
 8T5  N2   C49  C48  110.47  3.000
 8T5  H91  C9   H92  107.41  3.000
 8T5  H91  C9   C24  112.94  3.000
 8T5  H92  C9   C24  110.07  3.000
 8T5  H91  C9   C10  111.57  3.000
 8T5  H92  C9   C10  110.66  3.000
 8T5  C24  C9   C10  104.22  3.000
 8T5  C49  N2   C21  116.57  3.000
 8T5  C21  N2   C20  116.62  3.000
 8T5  C49  N2   C20  126.23  3.000
 8T5  C31  N3   C27  127.29  3.000
 8T5  C31  N3   C10  120.66  3.000
 8T5  C27  N3   C10  111.61  3.000
 8T5  C35  N5   C30  112.91  3.000
 8T5  C30  N5   C11  127.27  3.000
 8T5  C35  N5   C11  119.79  3.000
 8T5  H1   O2   C1   110.29  3.000
 8T5  O6   C20  N2   121.65  3.000
 8T5  O6   C20  C10  120.51  3.000
 8T5  N2   C20  C10  117.79  3.000
 8T5  O5   C32  C33  121.79  3.000
 8T5  O5   C32  N4   123.28  3.000
 8T5  C33  C32  N4   114.93  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
 8T5  CONST_01  C18  C17  C16  C14     0.00   0.0  0
 8T5  CONST_02  C18  C19  C15  C14     0.00   0.0  0
 8T5  CONST_03  C17  C16  C14  C15     0.00   0.0  0
 8T5  CONST_04  C17  C18  C19  C15     0.00   0.0  0
 8T5  CONST_05  C19  C15  C14  C16     0.00   0.0  0
 8T5  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 8T5  CONST_07  C35  C31  N3   C10   180.00   0.0  0
 8T5  CONST_08  C35  C31  N3   C27     0.00   0.0  0
 8T5  CONST_09  C17  C16  C14  C13   180.00   0.0  0
 8T5  CONST_10  C19  C15  C14  C13   180.00   0.0  0
 8T5  CONST_11  CL   C15  C14  C16   180.00   0.0  0
 8T5  CONST_12  CL   C15  C19  C18   180.00   0.0  0
 8T5  CONST_13  C49  N2   C20  C10     0.00   0.0  0
 8T5  CONST_14  C21  N2   C20  C10   180.00   0.0  0
 8T5  CONST_15  O3   C31  N3   C10     0.00   0.0  0
 8T5  CONST_16  O3   C31  N3   C27   180.00   0.0  0
 8T5  CONST_17  H17  C17  C16  C14   180.00   0.0  0
 8T5  CONST_18  H19  C19  C15  C14   180.00   0.0  0
 8T5  CONST_19  H16  C16  C14  C15   180.00   0.0  0
 8T5  CONST_20  H18  C18  C19  C15   180.00   0.0  0
 8T5  CONST_21  H18  C18  C17  C16   180.00   0.0  0
 8T5  CONST_22  H19  C19  C18  C17   180.00   0.0  0
 8T5  CONST_23  H16  C16  C17  C18   180.00   0.0  0
 8T5  CONST_24  H17  C17  C18  C19   180.00   0.0  0
 8T5  CONST_25  C35  N5   C11  C12   180.00   0.0  0
 8T5  CONST_26  C30  N5   C11  C12     0.00   0.0  0
 8T5  CONST_27  O6   C20  N2   C21     0.00   0.0  0
 8T5  CONST_28  O4   C11  N5   C30   180.00   0.0  0
 8T5  CONST_29  O4   C11  N5   C35     0.00   0.0  0
 8T5  CONST_30  O6   C20  N2   C49   180.00   0.0  0
 8T5  CONST_31  H1   O2   C1   C2    180.00   0.0  0
 8T5  CONST_32  C33  C32  N4   C12   180.00   0.0  0
 8T5  CONST_33  O5   C32  N4   C12     0.00   0.0  0
 8T5  CONST_34  H43  N4   C32  C33     0.00   0.0  0
 8T5  CONST_35  H43  N4   C32  O5    180.00   0.0  0
 8T5  CONST_36  H1   O2   C1   O1      0.00   0.0  0
 8T5  Var_01    C5   C4   C3   C2    -37.46  30.0  1
 8T5  Var_02    C49  C48  C23  C8    -22.13  30.0  1
 8T5  Var_03    C27  C24  C9   C10    34.62  30.0  1
 8T5  Var_04    C48  C49  N2   C21    61.66  30.0  1
 8T5  Var_05    N2   C49  C48  C23   -37.21  30.0  1
 8T5  Var_06    C35  C26  C28  C27     2.44  30.0  1
 8T5  Var_07    C35  N5   C30  C29    15.53  30.0  1
 8T5  Var_08    C35  C34  C29  C30    39.59  30.0  1
 8T5  Var_09    N5   C30  C29  C34   -33.65  30.0  1
 8T5  Var_10    C29  C30  N5   C11  -162.54  30.0  1
 8T5  Var_11    C48  C49  N2   C20  -127.39  30.0  1
 8T5  Var_12    H41  C4   C3   C2   -158.58  30.0  1
 8T5  Var_13    H42  C4   C3   C2     80.78  30.0  1
 8T5  Var_14    H32  C3   C4   C5     78.45  30.0  1
 8T5  Var_15    H31  C3   C4   C5   -160.19  30.0  1
 8T5  Var_16    H94  C48  C23  C8     98.21  30.0  1
 8T5  Var_17    H48  C48  C23  C8   -143.97  30.0  1
 8T5  Var_18    H24  C24  C9   C10   155.69  30.0  1
 8T5  Var_19    H4A  C24  C9   C10   -82.31  30.0  1
 8T5  Var_20    H49  C49  N2   C21   -60.24  30.0  1
 8T5  Var_21    H95  C49  N2   C21  -176.44  30.0  1
 8T5  Var_22    H49  C49  C48  C23    83.75  30.0  1
 8T5  Var_23    H95  C49  C48  C23  -159.58  30.0  1
 8T5  Var_24    H92  C9   C24  C27   -84.07  30.0  1
 8T5  Var_25    H91  C9   C24  C27   155.89  30.0  1
 8T5  Var_26    H26  C26  C28  C27   178.90  30.0  1
 8T5  Var_27    H38  C34  C29  C30   -77.59  30.0  1
 8T5  Var_28    H39  C34  C29  C30   161.09  30.0  1
 8T5  Var_29    H36  C30  C29  C34  -153.79  30.0  1
 8T5  Var_30    H30  C30  C29  C34    85.12  30.0  1
 8T5  Var_31    H28  C28  C26  C35  -175.57  30.0  1
 8T5  Var_32    H36  C30  N5   C35   136.29  30.0  1
 8T5  Var_33    H30  C30  N5   C35  -103.09  30.0  1
 8T5  Var_34    H29  C29  C34  C35   160.38  30.0  1
 8T5  Var_35    H37  C29  C34  C35   -78.56  30.0  1
 8T5  Var_36    H93  C23  C48  C49    98.26  30.0  1
 8T5  Var_37    H23  C23  C48  C49  -144.21  30.0  1
 8T5  Var_38    H94  C48  C49  N2   -159.04  30.0  1
 8T5  Var_39    H48  C48  C49  N2     84.70  30.0  1
 8T5  Var_40    H29  C29  C30  N5   -154.99  30.0  1
 8T5  Var_41    H37  C29  C30  N5     84.71  30.0  1
 8T5  Var_42    C16  C14  C13  C12    97.26  30.0  2
 8T5  Var_43    C15  C14  C13  C12   -80.15  30.0  2
 8T5  Var_44    H36  C30  N5   C11   -41.78  30.0  1
 8T5  Var_45    H30  C30  N5   C11    78.84  30.0  1
 8T5  Var_46    H13  C13  C14  C15    42.92  30.0  2
 8T5  Var_47    H2A  C13  C14  C15   160.09  30.0  2
 8T5  Var_48    H13  C13  C14  C16  -139.67  30.0  2
 8T5  Var_49    H2A  C13  C14  C16   -22.50  30.0  2
 8T5  Var_50    H49  C49  N2   C20   110.72  30.0  1
 8T5  Var_51    H95  C49  N2   C20    -5.48  30.0  1
 8T5  Var_52    H34  C33  C32  N4    115.54  30.0  3
 8T5  Var_53    H33  C33  C32  N4   -127.31  30.0  3
 8T5  Var_54    H35  C33  C32  N4     -5.46  30.0  3
 8T5  Var_55    H34  C33  C32  O5    -64.29  30.0  3
 8T5  Var_56    H33  C33  C32  O5     52.86  30.0  3
 8T5  Var_57    H35  C33  C32  O5    174.72  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
 8T5  chir_01  C2   C1   N1   C3   negativ
 8T5  chir_02  C5   N1   C4   C6   positiv
 8T5  chir_03  C8   C23  C7   C21  positiv
 8T5  chir_04  C10  N3   C20  C9   positiv
 8T5  chir_05  C12  N4   C11  C13  positiv
 8T5  chir_06  C21  C8   C25  N2   negativ
 8T5  chir_07  C27  N3   C24  C28  negativ
 8T5  chir_08  C35  C31  C26  C34  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
 8T5  plan-1  C10  0.020
 8T5  plan-1  C27  0.020
 8T5  plan-1  C31  0.020
 8T5  plan-1  C35  0.020
 8T5  plan-1  N3   0.020
 8T5  plan-1  O3   0.020
 8T5  plan-2  C2   0.020
 8T5  plan-2  C1   0.020
 8T5  plan-2  O1   0.020
 8T5  plan-2  O2   0.020
 8T5  plan-2  H1   0.020
 8T5  plan-3  C13  0.020
 8T5  plan-3  C14  0.020
 8T5  plan-3  C15  0.020
 8T5  plan-3  C16  0.020
 8T5  plan-3  C17  0.020
 8T5  plan-3  C18  0.020
 8T5  plan-3  C19  0.020
 8T5  plan-3  CL   0.020
 8T5  plan-3  H16  0.020
 8T5  plan-3  H17  0.020
 8T5  plan-3  H18  0.020
 8T5  plan-3  H19  0.020
 8T5  plan-4  N1   0.020
 8T5  plan-4  C2   0.020
 8T5  plan-4  C5   0.020
 8T5  plan-4  C21  0.020
 8T5  plan-4  C25  0.020
 8T5  plan-4  O7   0.020
 8T5  plan-5  C10  0.020
 8T5  plan-5  C21  0.020
 8T5  plan-5  C49  0.020
 8T5  plan-5  N2   0.020
 8T5  plan-5  O6   0.020
 8T5  plan-5  C20  0.020
 8T5  plan-6  N4   0.020
 8T5  plan-6  C12  0.020
 8T5  plan-6  C33  0.020
 8T5  plan-6  O5   0.020
 8T5  plan-6  H43  0.020
 8T5  plan-6  C32  0.020
 8T5  plan-7  C11  0.020
 8T5  plan-7  C12  0.020
 8T5  plan-7  C30  0.020
 8T5  plan-7  C35  0.020
 8T5  plan-7  N5   0.020
 8T5  plan-7  O4   0.020

