# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 18:19:32 2022
#   Inital geometry file: a 205 line input string
#   Ligand name: (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-2-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1CC(=O)N[C@@H](Cc2ccccn2)C(=O)NCCCCCCCCCCCCCC(=O)N[C@H]1Cc3ccccc3
#
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
 JT8  JT8  (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-2-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione  ligand  89  41  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JT8
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
 JT8  C4   C  CR16  0  -0.305  -10.1085  -14.4687   4.4815
 JT8  C14  C  CR16  0  -0.328   -8.7895  -14.6656  13.7599
 JT8  C5   C  CR6   0   0.141   -9.1883  -15.4096   4.0238
 JT8  C6   C  CH2   0  -0.507   -8.6950  -16.5020   4.9265
 JT8  C11  C  CH1   0  -0.157   -7.5664  -14.8779  10.4681
 JT8  C7   C  CH1   0  -0.096   -7.4758  -16.0577   5.7554
 JT8  C8   C  CH1   0   0.051   -7.0239  -17.1652   6.7097
 JT8  C9   C  CH2   0  -0.613   -5.8840  -16.7316   7.6426
 JT8  C10  C  C     0   0.537   -6.2427  -15.5845   8.5591
 JT8  C12  C  C     0   0.550   -6.3684  -14.4632  11.3289
 JT8  C13  C  CH2   0  -0.529   -8.6548  -15.4668  11.3742
 JT8  N1   N  NH1   0  -0.635   -7.1716  -15.8607   9.4933
 JT8  N2   N  NH1   0  -0.621   -6.3165  -13.1591  11.6216
 JT8  C3   C  CR16  0  -0.239  -10.5301  -13.4281   3.6656
 JT8  O2   O  O     0  -0.491   -5.5718  -15.2937  11.7388
 JT8  C15  C  CR6   0   0.232   -9.0957  -14.4795  12.4164
 JT8  C33  C  CR16  0  -0.151   -9.1819  -13.7037  14.6781
 JT8  C32  C  CR16  0  -0.323   -9.8669  -12.5879  14.2240
 JT8  C31  C  CR16  0  -0.081  -10.1301  -12.4926  12.8653
 JT8  N15  N  N     0  -0.416   -9.7577  -13.4094  11.9817
 JT8  O1   O  O     0  -0.483   -5.7410  -14.4726   8.4637
 JT8  O8   O  OH1   0  -0.666   -6.6155  -18.2555   5.9161
 JT8  C29  C  CH2   0  -0.276   -5.3359  -12.5535  12.4970
 JT8  C28  C  CH2   0  -0.478   -4.9959  -11.1407  12.0386
 JT8  C27  C  CH2   0  -0.435   -4.3100  -11.0369  10.6707
 JT8  C26  C  CH2   0  -0.437   -2.7826  -11.0078  10.7209
 JT8  C25  C  CH2   0  -0.442   -2.1035  -12.2581  11.2743
 JT8  C24  C  CH2   0  -0.430   -2.3265  -13.5335  10.4642
 JT8  C23  C  CH2   0  -0.417   -1.7554  -13.4734   9.0507
 JT8  C22  C  CH2   0  -0.428   -1.8001  -14.8185   8.3349
 JT8  C21  C  CH2   0  -0.431   -1.1028  -14.8197   6.9753
 JT8  C20  C  CH2   0  -0.424   -1.7370  -13.9344   5.9043
 JT8  C19  C  CH2   0  -0.433   -3.1135  -14.4054   5.4508
 JT8  C18  C  CH2   0  -0.420   -3.6927  -13.5489   4.3301
 JT8  C17  C  CH2   0  -0.566   -4.9220  -14.1729   3.6702
 JT8  C16  C  C     0   0.541   -6.0554  -14.3609   4.6541
 JT8  O3   O  O     0  -0.494   -6.5984  -13.4063   5.1924
 JT8  N    N  NH1   0  -0.626   -6.3878  -15.6425   4.9033
 JT8  C    C  CR16  0  -0.306   -8.7050  -15.2867   2.7229
 JT8  C2   C  CR16  0  -0.271  -10.0338  -13.3108   2.3733
 JT8  C1   C  CR16  0  -0.242   -9.1201  -14.2450   1.9036
 JT8  H1   H  HCR6  0   0.243  -10.4992  -14.5525   5.4895
 JT8  H3   H  HCH2  0   0.249   -9.4863  -16.8015   5.6182
 JT8  H4   H  HCH2  0   0.254   -8.4334  -17.3832   4.3380
 JT8  H5   H  HCH1  0   0.272   -7.9789  -14.0047   9.9546
 JT8  H6   H  HCH1  0   0.275   -7.7732  -15.1930   6.3514
 JT8  H7   H  HCH1  0   0.225   -7.8978  -17.4373   7.3179
 JT8  H8   H  HCH2  0   0.275   -5.5996  -17.5940   8.2546
 JT8  H9   H  HCH2  0   0.275   -5.0116  -16.4474   7.0539
 JT8  H10  H  HCH2  0   0.281   -9.5072  -15.7498  10.7516
 JT8  H11  H  HCH2  0   0.267   -8.2796  -16.3751  11.8512
 JT8  H12  H  HNH1  0   0.410   -7.4803  -16.8127   9.6167
 JT8  H13  H  HNH1  0   0.396   -7.0368  -12.5571  11.2533
 JT8  H14  H  HCR6  0   0.250  -11.2482  -12.7087   4.0384
 JT8  H15  H  HCR6  0   0.273   -8.9544  -13.8238  15.7293
 JT8  H16  H  HCR6  0   0.269  -10.1915  -11.8095  14.9006
 JT8  H17  H  HCR6  0   0.262  -10.6676  -11.6361  12.4730
 JT8  H18  H  HOH1  0   0.458   -6.4116  -19.0025   6.4881
 JT8  H19  H  HCH2  0   0.241   -5.7176  -12.5224  13.5225
 JT8  H20  H  HCH2  0   0.246   -4.4515  -13.1870  12.5072
 JT8  H21  H  HCH2  0   0.238   -4.3682  -10.6792  12.8064
 JT8  H22  H  HCH2  0   0.235   -5.9219  -10.5573  12.0317
 JT8  H23  H  HCH2  0   0.230   -4.6376  -10.1131  10.1879
 JT8  H24  H  HCH2  0   0.220   -4.6563  -11.8416  10.0145
 JT8  H25  H  HCH2  0   0.218   -2.4749  -10.1494  11.3269
 JT8  H26  H  HCH2  0   0.221   -2.4047  -10.8066   9.7145
 JT8  H27  H  HCH2  0   0.220   -2.4223  -12.4219  12.3080
 JT8  H28  H  HCH2  0   0.219   -1.0267  -12.0676  11.3299
 JT8  H29  H  HCH2  0   0.216   -3.3925  -13.7736  10.4113
 JT8  H30  H  HCH2  0   0.214   -1.8615  -14.3680  10.9988
 JT8  H31  H  HCH2  0   0.202   -0.7157  -13.1282   9.0977
 JT8  H32  H  HCH2  0   0.216   -2.2964  -12.7231   8.4668
 JT8  H33  H  HCH2  0   0.214   -2.8401  -15.1448   8.2333
 JT8  H34  H  HCH2  0   0.214   -1.3161  -15.5690   8.9684
 JT8  H35  H  HCH2  0   0.214   -1.0607  -15.8462   6.5967
 JT8  H36  H  HCH2  0   0.215   -0.0624  -14.5109   7.1198
 JT8  H37  H  HCH2  0   0.217   -1.0733  -13.9147   5.0341
 JT8  H38  H  HCH2  0   0.213   -1.7979  -12.8985   6.2532
 JT8  H39  H  HCH2  0   0.225   -3.8053  -14.4115   6.2982
 JT8  H40  H  HCH2  0   0.206   -3.0387  -15.4449   5.1104
 JT8  H41  H  HCH2  0   0.228   -2.9347  -13.3994   3.5563
 JT8  H42  H  HCH2  0   0.223   -3.9412  -12.5551   4.7112
 JT8  H43  H  HCH2  0   0.263   -5.2828  -13.5205   2.8709
 JT8  H44  H  HCH2  0   0.242   -4.6400  -15.1193   3.2028
 JT8  H45  H  HNH1  0   0.393   -5.9131  -16.3648   4.3847
 JT8  H46  H  HCR6  0   0.244   -7.9967  -16.0145   2.3447
 JT8  H47  H  HCR6  0   0.250  -10.3613  -12.4997   1.7355
 JT8  H48  H  HCR6  0   0.250   -8.7318  -14.1654   0.8961
 JT8  H2   H  HCR6  0   0.268   -8.2494  -15.5482  14.0772

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
 JT8  C1   C2   aromatic  1.389  0.020  1.389
 JT8  C1   C    aromatic  1.389  0.020  1.389
 JT8  C2   C3   aromatic  1.389  0.020  1.389
 JT8  C    C5   aromatic  1.393  0.020  1.393
 JT8  C3   C4   aromatic  1.388  0.020  1.388
 JT8  C17  C18  single    1.528  0.020  1.528
 JT8  C17  C16  single    1.513  0.020  1.513
 JT8  C18  C19  single    1.525  0.020  1.525
 JT8  C5   C4   aromatic  1.393  0.020  1.393
 JT8  C5   C6   single    1.501  0.020  1.501
 JT8  C16  N    single    1.347  0.020  1.347
 JT8  C16  O3   double    1.223  0.020  1.223
 JT8  N    C7   single    1.443  0.020  1.443
 JT8  C19  C20  single    1.524  0.020  1.524
 JT8  C6   C7   single    1.540  0.020  1.540
 JT8  C20  C21  single    1.527  0.020  1.527
 JT8  C7   C8   single    1.530  0.020  1.530
 JT8  O8   C8   single    1.409  0.020  1.409
 JT8  C21  C22  single    1.528  0.020  1.528
 JT8  C8   C9   single    1.535  0.020  1.535
 JT8  C22  C23  single    1.524  0.020  1.524
 JT8  C9   C10  single    1.511  0.020  1.511
 JT8  O1   C10  double    1.224  0.020  1.224
 JT8  C23  C24  single    1.526  0.020  1.526
 JT8  C10  N1   single    1.346  0.020  1.346
 JT8  C24  C25  single    1.527  0.020  1.527
 JT8  N1   C11  single    1.439  0.020  1.439
 JT8  C11  C12  single    1.532  0.020  1.532
 JT8  C11  C13  single    1.534  0.020  1.534
 JT8  C25  C26  single    1.527  0.020  1.527
 JT8  C27  C26  single    1.529  0.020  1.529
 JT8  C27  C28  single    1.534  0.020  1.534
 JT8  C12  N2   single    1.338  0.020  1.338
 JT8  C12  O2   double    1.222  0.020  1.222
 JT8  C13  C15  single    1.502  0.020  1.502
 JT8  N2   C29  single    1.447  0.020  1.447
 JT8  C28  C29  single    1.524  0.020  1.524
 JT8  N15  C15  aromatic  1.331  0.020  1.331
 JT8  N15  C31  aromatic  1.327  0.020  1.327
 JT8  C15  C14  aromatic  1.390  0.020  1.390
 JT8  C31  C32  aromatic  1.387  0.020  1.387
 JT8  C14  C33  aromatic  1.386  0.020  1.386
 JT8  C32  C33  aromatic  1.386  0.020  1.386
 JT8  C4   H1   single    0.930  0.020  1.080
 JT8  C14  H2   single    0.930  0.020  1.080
 JT8  C6   H3   single    0.970  0.020  1.090
 JT8  C6   H4   single    0.970  0.020  1.090
 JT8  C11  H5   single    0.970  0.020  1.090
 JT8  C7   H6   single    0.970  0.020  1.090
 JT8  C8   H7   single    0.970  0.020  1.090
 JT8  C9   H8   single    0.970  0.020  1.090
 JT8  C9   H9   single    0.970  0.020  1.090
 JT8  C13  H10  single    0.970  0.020  1.090
 JT8  C13  H11  single    0.970  0.020  1.090
 JT8  N1   H12  single    0.860  0.020  1.020
 JT8  N2   H13  single    0.860  0.020  1.020
 JT8  C3   H14  single    0.930  0.020  1.080
 JT8  C33  H15  single    0.930  0.020  1.080
 JT8  C32  H16  single    0.930  0.020  1.080
 JT8  C31  H17  single    0.930  0.020  1.080
 JT8  O8   H18  single    0.850  0.020  0.980
 JT8  C29  H19  single    0.970  0.020  1.090
 JT8  C29  H20  single    0.970  0.020  1.090
 JT8  C28  H21  single    0.970  0.020  1.090
 JT8  C28  H22  single    0.970  0.020  1.090
 JT8  C27  H23  single    0.970  0.020  1.090
 JT8  C27  H24  single    0.970  0.020  1.090
 JT8  C26  H25  single    0.970  0.020  1.090
 JT8  C26  H26  single    0.970  0.020  1.090
 JT8  C25  H27  single    0.970  0.020  1.090
 JT8  C25  H28  single    0.970  0.020  1.090
 JT8  C24  H29  single    0.970  0.020  1.090
 JT8  C24  H30  single    0.970  0.020  1.090
 JT8  C23  H31  single    0.970  0.020  1.090
 JT8  C23  H32  single    0.970  0.020  1.090
 JT8  C22  H33  single    0.970  0.020  1.090
 JT8  C22  H34  single    0.970  0.020  1.090
 JT8  C21  H35  single    0.970  0.020  1.090
 JT8  C21  H36  single    0.970  0.020  1.090
 JT8  C20  H37  single    0.970  0.020  1.090
 JT8  C20  H38  single    0.970  0.020  1.090
 JT8  C19  H39  single    0.970  0.020  1.090
 JT8  C19  H40  single    0.970  0.020  1.090
 JT8  C18  H41  single    0.970  0.020  1.090
 JT8  C18  H42  single    0.970  0.020  1.090
 JT8  C17  H43  single    0.970  0.020  1.090
 JT8  C17  H44  single    0.970  0.020  1.090
 JT8  N    H45  single    0.860  0.020  1.020
 JT8  C    H46  single    0.930  0.020  1.080
 JT8  C2   H47  single    0.930  0.020  1.080
 JT8  C1   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
 JT8  H1   C4   C3   119.67  3.000
 JT8  H1   C4   C5   119.42  3.000
 JT8  C3   C4   C5   120.91  3.000
 JT8  H2   C14  C33  120.86  3.000
 JT8  H2   C14  C15  120.15  3.000
 JT8  C33  C14  C15  118.99  3.000
 JT8  C    C5   C6   120.79  3.000
 JT8  C6   C5   C4   120.73  3.000
 JT8  C    C5   C4   118.44  3.000
 JT8  H4   C6   H3   107.07  3.000
 JT8  H4   C6   C7   109.48  3.000
 JT8  H3   C6   C7   108.16  3.000
 JT8  H4   C6   C5   110.01  3.000
 JT8  H3   C6   C5   110.01  3.000
 JT8  C7   C6   C5   111.97  3.000
 JT8  H5   C11  N1   109.31  3.000
 JT8  H5   C11  C13  108.43  3.000
 JT8  N1   C11  C13  109.42  3.000
 JT8  H5   C11  C12  110.03  3.000
 JT8  C13  C11  C12  109.08  3.000
 JT8  N1   C11  C12  110.53  3.000
 JT8  H6   C7   N    107.46  3.000
 JT8  H6   C7   C8   108.26  3.000
 JT8  N    C7   C8   110.72  3.000
 JT8  H6   C7   C6   107.87  3.000
 JT8  C8   C7   C6   111.14  3.000
 JT8  N    C7   C6   111.23  3.000
 JT8  H7   C8   O8   110.53  3.000
 JT8  H7   C8   C9   108.91  3.000
 JT8  O8   C8   C9   110.21  3.000
 JT8  H7   C8   C7   106.83  3.000
 JT8  C9   C8   C7   113.18  3.000
 JT8  O8   C8   C7   107.12  3.000
 JT8  H9   C9   H8   107.41  3.000
 JT8  H9   C9   C10  108.64  3.000
 JT8  H8   C9   C10  108.69  3.000
 JT8  H9   C9   C8   109.86  3.000
 JT8  H8   C9   C8   108.05  3.000
 JT8  C10  C9   C8   113.99  3.000
 JT8  O1   C10  N1   121.56  3.000
 JT8  N1   C10  C9   115.40  3.000
 JT8  O1   C10  C9   123.03  3.000
 JT8  O2   C12  N2   124.34  3.000
 JT8  O2   C12  C11  120.95  3.000
 JT8  N2   C12  C11  114.65  3.000
 JT8  H11  C13  H10  107.54  3.000
 JT8  H11  C13  C15  110.14  3.000
 JT8  H10  C13  C15  109.67  3.000
 JT8  H11  C13  C11  109.48  3.000
 JT8  H10  C13  C11  108.45  3.000
 JT8  C15  C13  C11  111.46  3.000
 JT8  H12  N1   C10  119.33  3.000
 JT8  H12  N1   C11  118.54  3.000
 JT8  C10  N1   C11  121.28  3.000
 JT8  H13  N2   C29  117.07  3.000
 JT8  H13  N2   C12  118.32  3.000
 JT8  C29  N2   C12  124.52  3.000
 JT8  H14  C3   C2   120.07  3.000
 JT8  H14  C3   C4   119.82  3.000
 JT8  C2   C3   C4   120.11  3.000
 JT8  N15  C15  C13  116.61  3.000
 JT8  N15  C15  C14  122.18  3.000
 JT8  C13  C15  C14  121.19  3.000
 JT8  H15  C33  C32  120.77  3.000
 JT8  H15  C33  C14  120.45  3.000
 JT8  C32  C33  C14  118.79  3.000
 JT8  H16  C32  C31  120.43  3.000
 JT8  H16  C32  C33  121.53  3.000
 JT8  C31  C32  C33  118.03  3.000
 JT8  H17  C31  N15  116.36  3.000
 JT8  H17  C31  C32  120.16  3.000
 JT8  N15  C31  C32  123.48  3.000
 JT8  C31  N15  C15  118.53  3.000
 JT8  H18  O8   C8   109.09  3.000
 JT8  H20  C29  H19  106.93  3.000
 JT8  H20  C29  C28  111.19  3.000
 JT8  H19  C29  C28  109.47  3.000
 JT8  H20  C29  N2   108.22  3.000
 JT8  H19  C29  N2   110.02  3.000
 JT8  C28  C29  N2   110.92  3.000
 JT8  H22  C28  H21  105.37  3.000
 JT8  H22  C28  C27  109.68  3.000
 JT8  H21  C28  C27  109.93  3.000
 JT8  H22  C28  C29  107.90  3.000
 JT8  H21  C28  C29  107.94  3.000
 JT8  C27  C28  C29  115.52  3.000
 JT8  H24  C27  H23  105.18  3.000
 JT8  H24  C27  C26  110.48  3.000
 JT8  H23  C27  C26  107.34  3.000
 JT8  H24  C27  C28  110.09  3.000
 JT8  H23  C27  C28  108.49  3.000
 JT8  C26  C27  C28  114.76  3.000
 JT8  H26  C26  H25  105.55  3.000
 JT8  H26  C26  C25  109.30  3.000
 JT8  H25  C26  C25  108.45  3.000
 JT8  H26  C26  C27  108.58  3.000
 JT8  H25  C26  C27  108.30  3.000
 JT8  C25  C26  C27  116.15  3.000
 JT8  H28  C25  H27  105.35  3.000
 JT8  H28  C25  C24  108.41  3.000
 JT8  H27  C25  C24  109.48  3.000
 JT8  H28  C25  C26  108.26  3.000
 JT8  H27  C25  C26  109.60  3.000
 JT8  C24  C25  C26  115.26  3.000
 JT8  H30  C24  H29  105.67  3.000
 JT8  H30  C24  C23  108.87  3.000
 JT8  H29  C24  C23  109.18  3.000
 JT8  H30  C24  C25  108.39  3.000
 JT8  H29  C24  C25  110.56  3.000
 JT8  C23  C24  C25  113.82  3.000
 JT8  H32  C23  H31  106.01  3.000
 JT8  H32  C23  C22  109.88  3.000
 JT8  H31  C23  C22  109.01  3.000
 JT8  H32  C23  C24  109.66  3.000
 JT8  H31  C23  C24  109.12  3.000
 JT8  C22  C23  C24  112.91  3.000
 JT8  H34  C22  H33  105.63  3.000
 JT8  H34  C22  C21  108.21  3.000
 JT8  H33  C22  C21  110.53  3.000
 JT8  H34  C22  C23  108.67  3.000
 JT8  H33  C22  C23  109.54  3.000
 JT8  C21  C22  C23  113.90  3.000
 JT8  H36  C21  H35  105.87  3.000
 JT8  H36  C21  C20  108.88  3.000
 JT8  H35  C21  C20  108.48  3.000
 JT8  H36  C21  C22  108.42  3.000
 JT8  H35  C21  C22  109.02  3.000
 JT8  C20  C21  C22  115.72  3.000
 JT8  H38  C20  H37  105.67  3.000
 JT8  H38  C20  C19  109.70  3.000
 JT8  H37  C20  C19  108.46  3.000
 JT8  H38  C20  C21  110.37  3.000
 JT8  H37  C20  C21  108.43  3.000
 JT8  C19  C20  C21  113.86  3.000
 JT8  H40  C19  H39  106.16  3.000
 JT8  H40  C19  C18  109.29  3.000
 JT8  H39  C19  C18  109.41  3.000
 JT8  H40  C19  C20  108.89  3.000
 JT8  H39  C19  C20  110.02  3.000
 JT8  C18  C19  C20  112.84  3.000
 JT8  H42  C18  H41  106.27  3.000
 JT8  H42  C18  C17  109.81  3.000
 JT8  H41  C18  C17  107.93  3.000
 JT8  H42  C18  C19  109.93  3.000
 JT8  H41  C18  C19  109.49  3.000
 JT8  C17  C18  C19  113.17  3.000
 JT8  H44  C17  H43  106.83  3.000
 JT8  H44  C17  C16  111.35  3.000
 JT8  H43  C17  C16  107.60  3.000
 JT8  H44  C17  C18  109.31  3.000
 JT8  H43  C17  C18  109.73  3.000
 JT8  C16  C17  C18  111.87  3.000
 JT8  N    C16  O3   123.47  3.000
 JT8  O3   C16  C17  121.47  3.000
 JT8  N    C16  C17  115.05  3.000
 JT8  H45  N    C16  118.06  3.000
 JT8  H45  N    C7   116.92  3.000
 JT8  C16  N    C7   124.68  3.000
 JT8  H46  C    C1   119.55  3.000
 JT8  H46  C    C5   119.56  3.000
 JT8  C1   C    C5   120.88  3.000
 JT8  H47  C2   C1   120.26  3.000
 JT8  H47  C2   C3   120.22  3.000
 JT8  C1   C2   C3   119.53  3.000
 JT8  H48  C1   C2   120.08  3.000
 JT8  H48  C1   C    119.80  3.000
 JT8  C2   C1   C    120.12  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
 JT8  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 JT8  CONST_02  C1   C    C5   C4      0.00   0.0  0
 JT8  CONST_03  C31  N15  C15  C14     0.00   0.0  0
 JT8  CONST_04  C31  C32  C33  C14     0.00   0.0  0
 JT8  CONST_05  C2   C1   C    C5      0.00   0.0  0
 JT8  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 JT8  CONST_07  C    C1   C2   C3      0.00   0.0  0
 JT8  CONST_08  C    C5   C4   C3      0.00   0.0  0
 JT8  CONST_09  C32  C31  N15  C15     0.00   0.0  0
 JT8  CONST_10  C32  C33  C14  C15     0.00   0.0  0
 JT8  CONST_11  N15  C15  C14  C33     0.00   0.0  0
 JT8  CONST_12  N15  C31  C32  C33     0.00   0.0  0
 JT8  CONST_13  C9   C10  N1   C11   180.00   0.0  0
 JT8  CONST_14  C29  N2   C12  C11   180.00   0.0  0
 JT8  CONST_15  C17  C16  N    C7    180.00   0.0  0
 JT8  CONST_16  C1   C    C5   C6    180.00   0.0  0
 JT8  CONST_17  C3   C4   C5   C6    180.00   0.0  0
 JT8  CONST_18  C31  N15  C15  C13   180.00   0.0  0
 JT8  CONST_19  C33  C14  C15  C13   180.00   0.0  0
 JT8  CONST_20  O1   C10  N1   C11     0.00   0.0  0
 JT8  CONST_21  O3   C16  N    C7      0.00   0.0  0
 JT8  CONST_22  C29  N2   C12  O2      0.00   0.0  0
 JT8  CONST_23  H47  C2   C3   C4    180.00   0.0  0
 JT8  CONST_24  H46  C    C5   C4    180.00   0.0  0
 JT8  CONST_25  H16  C32  C33  C14   180.00   0.0  0
 JT8  CONST_26  H48  C1   C    C5    180.00   0.0  0
 JT8  CONST_27  H14  C3   C4   C5    180.00   0.0  0
 JT8  CONST_28  H17  C31  N15  C15   180.00   0.0  0
 JT8  CONST_29  H15  C33  C14  C15   180.00   0.0  0
 JT8  CONST_30  H2   C14  C33  C32   180.00   0.0  0
 JT8  CONST_31  H1   C4   C5   C     180.00   0.0  0
 JT8  CONST_32  H13  N2   C12  C11     0.00   0.0  0
 JT8  CONST_33  H12  N1   C10  C9      0.00   0.0  0
 JT8  CONST_34  H45  N    C16  C17     0.00   0.0  0
 JT8  Var_01    N1   C10  C9   C8     66.96  30.0  1
 JT8  Var_02    C28  C29  N2   C12   146.86  30.0  1
 JT8  Var_03    C27  C28  C29  N2    -64.56  30.0  1
 JT8  Var_04    C26  C27  C28  C29   -93.52  30.0  1
 JT8  Var_05    C25  C26  C27  C28    63.44  30.0  1
 JT8  Var_06    C24  C25  C26  C27    63.10  30.0  1
 JT8  Var_07    C23  C24  C25  C26    63.13  30.0  1
 JT8  Var_08    C22  C23  C24  C25   171.32  30.0  1
 JT8  Var_09    C21  C22  C23  C24  -173.95  30.0  1
 JT8  Var_10    C20  C21  C22  C23   -65.17  30.0  1
 JT8  Var_11    C19  C20  C21  C22   -66.94  30.0  1
 JT8  Var_12    C18  C19  C20  C21  -176.94  30.0  1
 JT8  Var_13    C17  C18  C19  C20   167.91  30.0  1
 JT8  Var_14    C16  C17  C18  C19    61.29  30.0  1
 JT8  Var_15    N    C16  C17  C18  -114.54  30.0  1
 JT8  Var_16    C7   C6   C5   C4    -87.13  30.0  2
 JT8  Var_17    C11  C13  C15  C14  -110.32  30.0  2

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
 JT8  chir_01  C11  N1  C12  C13  positiv
 JT8  chir_02  C7   N   C6   C8   negativ
 JT8  chir_03  C8   O8  C7   C9   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
 JT8  plan-1  C14  0.020
 JT8  plan-1  C13  0.020
 JT8  plan-1  C15  0.020
 JT8  plan-1  C33  0.020
 JT8  plan-1  C32  0.020
 JT8  plan-1  C31  0.020
 JT8  plan-1  N15  0.020
 JT8  plan-1  H15  0.020
 JT8  plan-1  H16  0.020
 JT8  plan-1  H17  0.020
 JT8  plan-1  H2   0.020
 JT8  plan-2  C4   0.020
 JT8  plan-2  C5   0.020
 JT8  plan-2  C6   0.020
 JT8  plan-2  C3   0.020
 JT8  plan-2  C    0.020
 JT8  plan-2  C2   0.020
 JT8  plan-2  C1   0.020
 JT8  plan-2  H1   0.020
 JT8  plan-2  H14  0.020
 JT8  plan-2  H46  0.020
 JT8  plan-2  H47  0.020
 JT8  plan-2  H48  0.020
 JT8  plan-3  C11  0.020
 JT8  plan-3  C9   0.020
 JT8  plan-3  C10  0.020
 JT8  plan-3  N1   0.020
 JT8  plan-3  O1   0.020
 JT8  plan-3  H12  0.020
 JT8  plan-4  C11  0.020
 JT8  plan-4  C12  0.020
 JT8  plan-4  N2   0.020
 JT8  plan-4  O2   0.020
 JT8  plan-4  C29  0.020
 JT8  plan-4  H13  0.020
 JT8  plan-5  C7   0.020
 JT8  plan-5  C17  0.020
 JT8  plan-5  C16  0.020
 JT8  plan-5  O3   0.020
 JT8  plan-5  N    0.020
 JT8  plan-5  H45  0.020

