# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 13:34:19 2022
#   Inital geometry file: a 200 line input string
#   Ligand name: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1C[C@@H](Oc2ncnc3sc(c4cccc(Cl)c4)c(c5ccc(OCCN6CCN(C)CC6)c(Cl)c5C)c23)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
 OJT  OJT  '(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid'  ligand  83  48  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OJT
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
 OJT  C1   C   CH1    0  -0.092  27.4184   0.2634   8.8479
 OJT  C2   C   CH2    0  -0.535  27.9110   1.2554   9.8986
 OJT  C3   C   CR6    0   0.050  27.2502   1.0766  11.2367
 OJT  C4   C   CR6    0   0.343  27.5790   0.0003  12.0766
 OJT  O1   O   O2     0  -0.467  28.5377  -0.8328  11.6221
 OJT  C5   C   CH3    0  -0.434  28.9227  -1.9302  12.4217
 OJT  C6   C   CR16   0  -0.378  26.9292  -0.1638  13.2970
 OJT  C7   C   CR16   0  -0.258  25.9515   0.7433  13.6915
 OJT  C8   C   CR16   0  -0.269  25.6192   1.8128  12.8788
 OJT  C9   C   CR16   0  -0.289  26.2732   1.9640  11.6611
 OJT  O2   O   O2     0  -0.445  25.9960   0.4103   8.7967
 OJT  C10  C   CR6    0   0.532  25.2811  -0.4913   8.1757
 OJT  N1   N   N      0  -0.462  25.8110  -1.6418   7.8081
 OJT  C11  C   CR16   0   0.043  25.0227  -2.5576   7.2507
 OJT  N2   N   N      0  -0.423  23.7307  -2.4604   7.0224
 OJT  C12  C   CR56   0  -0.008  23.2077  -1.2926   7.3880
 OJT  C13  C   CR56   0  -0.039  23.9084  -0.2307   7.9584
 OJT  C14  C   CR5    0   0.228  23.0765   0.9054   8.2395
 OJT  C15  C   CR5    0  -0.293  21.7790   0.6693   7.8873
 OJT  S1   S   S2     0   0.248  21.5354  -0.9153   7.2060
 OJT  C16  C   C      0   0.051  20.6206   1.5567   8.0302
 OJT  C17  C   C1     0  -0.263  19.4199   1.0495   8.5284
 OJT  C18  C   C      0  -0.019  18.3293   1.8897   8.6755
 OJT  CL1  CL  CL     0  -0.123  16.8471   1.2438   9.2988
 OJT  C19  C   C1     0  -0.222  18.4011   3.2332   8.3449
 OJT  C20  C   C1     0  -0.243  19.5968   3.7309   7.8461
 OJT  C21  C   C1     0  -0.284  20.6975   2.9059   7.6823
 OJT  C22  C   CR6    0  -0.056  23.5392   2.1884   8.8061
 OJT  C23  C   CR6    0   0.149  23.0774   2.6567  10.0446
 OJT  C24  C   CH3    0  -0.744  22.1828   1.8386  10.9256
 OJT  C25  C   CR6    0  -0.229  23.4858   3.9241  10.4490
 OJT  CL2  CL  CL     0  -0.101  22.9281   4.5632  11.9615
 OJT  C26  C   CR6    0   0.485  24.3509   4.7220   9.6945
 OJT  O3   O   O2     0  -0.459  24.6779   5.9152  10.2030
 OJT  C27  C   CH2    0  -0.180  25.5163   6.7790   9.4494
 OJT  C28  C   CH2    0  -0.305  25.7588   8.0609  10.2153
 OJT  N3   N   NT     0  -0.423  24.5846   8.9022  10.3622
 OJT  C29  C   CH2    0  -0.290  24.9155  10.3160  10.3084
 OJT  C30  C   CH2    0  -0.282  23.6596  11.1638  10.3709
 OJT  N4   N   NT     0  -0.408  22.9103  10.8845  11.5778
 OJT  C31  C   CH3    0  -0.515  21.7327  11.7133  11.6796
 OJT  C32  C   CH2    0  -0.282  22.5809   9.4760  11.6408
 OJT  C33  C   CH2    0  -0.297  23.8328   8.6234  11.5739
 OJT  C34  C   CR16   0  -0.405  24.8182   4.2210   8.4832
 OJT  C35  C   CR16   0  -0.239  24.4090   2.9705   8.0570
 OJT  C36  C   C      0   0.402  28.0588   0.5351   7.4644
 OJT  O4   O   OC    -1  -0.599  29.2930   0.3767   7.4403
 OJT  O5   O   O      0  -0.577  27.3073   0.8879   6.5421
 OJT  H1   H   HCH1   0   0.247  27.6662  -0.7528   9.1608
 OJT  H2   H   HCH2   0   0.255  28.9921   1.1384   9.9753
 OJT  H3   H   HCH2   0   0.248  27.7293   2.2748   9.5471
 OJT  H4   H   HCH3   0   0.257  29.7013  -2.4543  11.8725
 OJT  H5   H   HCH3   0   0.226  29.3279  -1.6133  13.3866
 OJT  H6   H   HCH3   0   0.226  28.0935  -2.6205  12.5984
 OJT  H7   H   HCR6   0   0.274  27.1704  -0.9886  13.9540
 OJT  H8   H   HCR6   0   0.252  25.4545   0.6024  14.6429
 OJT  H9   H   HCR6   0   0.235  24.8604   2.5229  13.1801
 OJT  H10  H   HCR6   0   0.247  26.0156   2.7955  11.0162
 OJT  H11  H   HCR6   0   0.261  25.5007  -3.4866   6.9604
 OJT  H12  H   H      0   0.280  19.3417   0.0101   8.8213
 OJT  H13  H   H      0   0.282  17.5429   3.8795   8.4686
 OJT  H14  H   H      0   0.271  19.6641   4.7758   7.5742
 OJT  H15  H   H      0   0.271  21.6131   3.3090   7.2724
 OJT  H16  H   HCH3   0   0.256  22.5623   1.8079  11.9472
 OJT  H17  H   HCH3   0   0.255  21.1756   2.2575  10.9656
 OJT  H18  H   HCH3   0   0.257  22.1017   0.8141  10.5726
 OJT  H19  H   HCH2   0   0.229  26.4809   6.2955   9.2601
 OJT  H20  H   HCH2   0   0.228  25.0541   7.0079   8.4836
 OJT  H21  H   HCH2   0   0.216  26.2350   7.8372  11.1821
 OJT  H22  H   HCH2   0   0.248  26.5055   8.6050   9.6320
 OJT  H24  H   HCH2   0   0.191  25.5912  10.6118  11.1288
 OJT  H25  H   HCH2   0   0.236  25.4342  10.5275   9.3707
 OJT  H26  H   HCH2   0   0.233  23.9415  12.2197  10.3585
 OJT  H27  H   HCH2   0   0.186  23.0542  10.9797   9.4655
 OJT  H29  H   HCH3   0   0.230  21.2111  11.5106  12.6163
 OJT  H30  H   HCH3   0   0.230  22.0144  12.7676  11.6758
 OJT  H31  H   HCH3   0   0.189  21.0186  11.5539  10.8561
 OJT  H32  H   HCH2   0   0.185  21.8966   9.1819  10.8252
 OJT  H33  H   HCH2   0   0.232  22.0643   9.2695  12.5816
 OJT  H34  H   HCH2   0   0.243  23.5410   7.5751  11.5997
 OJT  H35  H   HCH2   0   0.188  24.4452   8.8118  12.4731
 OJT  H36  H   HCR6   0   0.289  25.4933   4.7941   7.8632
 OJT  H37  H   HCR6   0   0.253  24.7732   2.6002   7.1075

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
 OJT  O5   C36  deloc     1.241  0.020  1.241
 OJT  C20  C21  aromatic  1.385  0.020  1.385
 OJT  C20  C19  aromatic  1.388  0.020  1.388
 OJT  C21  C16  aromatic  1.395  0.020  1.395
 OJT  S1   C12  aromatic  1.724  0.020  1.724
 OJT  S1   C15  aromatic  1.742  0.020  1.742
 OJT  C19  C18  aromatic  1.385  0.020  1.385
 OJT  N2   C12  aromatic  1.331  0.020  1.331
 OJT  N2   C11  aromatic  1.316  0.020  1.316
 OJT  O4   C36  deloc     1.245  0.020  1.245
 OJT  C36  C1   single    1.549  0.020  1.549
 OJT  C12  C13  aromatic  1.394  0.020  1.394
 OJT  C16  C15  single    1.466  0.020  1.466
 OJT  C16  C17  aromatic  1.395  0.020  1.395
 OJT  C11  N1   aromatic  1.331  0.020  1.331
 OJT  C15  C14  aromatic  1.365  0.020  1.365
 OJT  C18  C17  aromatic  1.385  0.020  1.385
 OJT  C18  CL1  single    1.733  0.020  1.733
 OJT  C35  C34  aromatic  1.383  0.020  1.383
 OJT  C35  C22  aromatic  1.389  0.020  1.389
 OJT  C13  C14  aromatic  1.436  0.020  1.436
 OJT  C13  C10  aromatic  1.414  0.020  1.414
 OJT  N1   C10  aromatic  1.319  0.020  1.319
 OJT  C14  C22  single    1.477  0.020  1.477
 OJT  C10  O2   single    1.308  0.020  1.308
 OJT  C34  C26  aromatic  1.392  0.020  1.392
 OJT  C22  C23  aromatic  1.402  0.020  1.402
 OJT  O2   C1   single    1.431  0.020  1.431
 OJT  C1   C2   single    1.527  0.020  1.527
 OJT  C2   C3   single    1.503  0.020  1.503
 OJT  C27  O3   single    1.420  0.020  1.420
 OJT  C27  C28  single    1.513  0.020  1.513
 OJT  C26  O3   single    1.338  0.020  1.338
 OJT  C26  C25  aromatic  1.398  0.020  1.398
 OJT  C23  C25  aromatic  1.392  0.020  1.392
 OJT  C23  C24  single    1.499  0.020  1.499
 OJT  C25  CL2  single    1.734  0.020  1.734
 OJT  C28  N3   single    1.452  0.020  1.452
 OJT  N3   C29  single    1.453  0.020  1.453
 OJT  N3   C33  single    1.453  0.020  1.453
 OJT  C29  C30  single    1.517  0.020  1.517
 OJT  C30  N4   single    1.448  0.020  1.448
 OJT  C3   C9   aromatic  1.386  0.020  1.386
 OJT  C3   C4   aromatic  1.404  0.020  1.404
 OJT  C9   C8   aromatic  1.390  0.020  1.390
 OJT  O1   C4   single    1.349  0.020  1.349
 OJT  O1   C5   single    1.411  0.020  1.411
 OJT  C33  C32  single    1.516  0.020  1.516
 OJT  C4   C6   aromatic  1.392  0.020  1.392
 OJT  C32  N4   single    1.448  0.020  1.448
 OJT  N4   C31  single    1.444  0.020  1.444
 OJT  C8   C7   aromatic  1.384  0.020  1.384
 OJT  C6   C7   aromatic  1.391  0.020  1.391
 OJT  C1   H1   single    0.970  0.020  1.090
 OJT  C2   H2   single    0.970  0.020  1.090
 OJT  C2   H3   single    0.970  0.020  1.090
 OJT  C5   H4   single    0.970  0.020  1.090
 OJT  C5   H5   single    0.970  0.020  1.090
 OJT  C5   H6   single    0.970  0.020  1.090
 OJT  C6   H7   single    0.930  0.020  1.080
 OJT  C7   H8   single    0.930  0.020  1.080
 OJT  C8   H9   single    0.930  0.020  1.080
 OJT  C9   H10  single    0.930  0.020  1.080
 OJT  C11  H11  single    0.930  0.020  1.080
 OJT  C17  H12  single    0.930  0.020  1.080
 OJT  C19  H13  single    0.930  0.020  1.080
 OJT  C20  H14  single    0.930  0.020  1.080
 OJT  C21  H15  single    0.930  0.020  1.080
 OJT  C24  H16  single    0.970  0.020  1.090
 OJT  C24  H17  single    0.970  0.020  1.090
 OJT  C24  H18  single    0.970  0.020  1.090
 OJT  C27  H19  single    0.970  0.020  1.090
 OJT  C27  H20  single    0.970  0.020  1.090
 OJT  C28  H21  single    0.970  0.020  1.090
 OJT  C28  H22  single    0.970  0.020  1.090
 OJT  C29  H24  single    0.970  0.020  1.090
 OJT  C29  H25  single    0.970  0.020  1.090
 OJT  C30  H26  single    0.970  0.020  1.090
 OJT  C30  H27  single    0.970  0.020  1.090
 OJT  C31  H29  single    0.970  0.020  1.090
 OJT  C31  H30  single    0.970  0.020  1.090
 OJT  C31  H31  single    0.970  0.020  1.090
 OJT  C32  H32  single    0.970  0.020  1.090
 OJT  C32  H33  single    0.970  0.020  1.090
 OJT  C33  H34  single    0.970  0.020  1.090
 OJT  C33  H35  single    0.970  0.020  1.090
 OJT  C34  H36  single    0.930  0.020  1.080
 OJT  C35  H37  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
 OJT  H1   C1   C36  108.99  3.000
 OJT  H1   C1   O2   109.36  3.000
 OJT  C36  C1   O2   111.17  3.000
 OJT  H1   C1   C2   109.54  3.000
 OJT  O2   C1   C2   106.18  3.000
 OJT  C36  C1   C2   111.56  3.000
 OJT  H3   C2   H2   106.71  3.000
 OJT  H3   C2   C3   108.91  3.000
 OJT  H2   C2   C3   111.14  3.000
 OJT  H3   C2   C1   109.32  3.000
 OJT  H2   C2   C1   107.38  3.000
 OJT  C3   C2   C1   113.17  3.000
 OJT  C9   C3   C4   118.19  3.000
 OJT  C4   C3   C2   121.38  3.000
 OJT  C9   C3   C2   120.41  3.000
 OJT  C6   C4   O1   123.66  3.000
 OJT  C6   C4   C3   120.35  3.000
 OJT  O1   C4   C3   115.99  3.000
 OJT  C5   O1   C4   118.89  3.000
 OJT  H6   C5   H5   108.75  3.000
 OJT  H6   C5   H4   108.68  3.000
 OJT  H5   C5   H4   108.67  3.000
 OJT  H6   C5   O1   112.07  3.000
 OJT  H5   C5   O1   112.06  3.000
 OJT  H4   C5   O1   106.50  3.000
 OJT  H7   C6   C7   118.80  3.000
 OJT  H7   C6   C4   121.21  3.000
 OJT  C7   C6   C4   119.99  3.000
 OJT  H8   C7   C8   120.43  3.000
 OJT  H8   C7   C6   119.15  3.000
 OJT  C8   C7   C6   120.42  3.000
 OJT  H9   C8   C9   120.15  3.000
 OJT  H9   C8   C7   120.81  3.000
 OJT  C9   C8   C7   119.04  3.000
 OJT  H10  C9   C8   119.54  3.000
 OJT  H10  C9   C3   118.46  3.000
 OJT  C8   C9   C3   122.00  3.000
 OJT  C10  O2   C1   119.32  3.000
 OJT  C13  C10  N1   120.53  3.000
 OJT  N1   C10  O2   120.95  3.000
 OJT  C13  C10  O2   118.47  3.000
 OJT  C11  N1   C10  118.62  3.000
 OJT  H11  C11  N2   116.73  3.000
 OJT  H11  C11  N1   116.14  3.000
 OJT  N2   C11  N1   127.13  3.000
 OJT  C12  N2   C11  113.77  3.000
 OJT  S1   C12  C13  111.35  3.000
 OJT  C13  C12  N2   125.68  3.000
 OJT  S1   C12  N2   122.98  3.000
 OJT  C14  C13  C12  113.05  3.000
 OJT  C14  C13  C10  132.70  3.000
 OJT  C12  C13  C10  114.23  3.000
 OJT  C22  C14  C15  123.16  3.000
 OJT  C22  C14  C13  125.52  3.000
 OJT  C15  C14  C13  111.31  3.000
 OJT  C16  C15  S1   118.56  3.000
 OJT  C16  C15  C14  128.40  3.000
 OJT  S1   C15  C14  113.03  3.000
 OJT  C15  S1   C12   91.27  3.000
 OJT  C21  C16  C17  119.20  3.000
 OJT  C17  C16  C15  119.65  3.000
 OJT  C21  C16  C15  121.15  3.000
 OJT  H12  C17  C18  119.80  3.000
 OJT  H12  C17  C16  120.51  3.000
 OJT  C18  C17  C16  119.68  3.000
 OJT  C19  C18  CL1  119.45  3.000
 OJT  CL1  C18  C17  119.06  3.000
 OJT  C19  C18  C17  121.48  3.000
 OJT  H13  C19  C20  120.69  3.000
 OJT  H13  C19  C18  120.74  3.000
 OJT  C20  C19  C18  118.57  3.000
 OJT  H14  C20  C21  119.74  3.000
 OJT  H14  C20  C19  119.36  3.000
 OJT  C21  C20  C19  120.89  3.000
 OJT  H15  C21  C20  119.72  3.000
 OJT  H15  C21  C16  120.11  3.000
 OJT  C20  C21  C16  120.17  3.000
 OJT  C35  C22  C23  119.64  3.000
 OJT  C23  C22  C14  121.72  3.000
 OJT  C35  C22  C14  118.58  3.000
 OJT  C25  C23  C24  120.10  3.000
 OJT  C24  C23  C22  122.24  3.000
 OJT  C25  C23  C22  117.65  3.000
 OJT  H18  C24  H17  107.74  3.000
 OJT  H18  C24  H16  107.69  3.000
 OJT  H17  C24  H16  107.32  3.000
 OJT  H18  C24  C23  111.61  3.000
 OJT  H17  C24  C23  111.27  3.000
 OJT  H16  C24  C23  111.01  3.000
 OJT  C26  C25  CL2  117.35  3.000
 OJT  CL2  C25  C23  119.65  3.000
 OJT  C26  C25  C23  123.00  3.000
 OJT  C34  C26  O3   124.74  3.000
 OJT  O3   C26  C25  117.08  3.000
 OJT  C34  C26  C25  118.17  3.000
 OJT  C27  O3   C26  119.02  3.000
 OJT  H20  C27  H19  108.15  3.000
 OJT  H20  C27  C28  109.70  3.000
 OJT  H19  C27  C28  108.68  3.000
 OJT  H20  C27  O3   110.25  3.000
 OJT  H19  C27  O3   110.06  3.000
 OJT  C28  C27  O3   109.96  3.000
 OJT  H22  C28  H21  105.92  3.000
 OJT  H22  C28  N3   108.55  3.000
 OJT  H21  C28  N3   112.26  3.000
 OJT  H22  C28  C27  105.14  3.000
 OJT  H21  C28  C27  109.99  3.000
 OJT  N3   C28  C27  114.37  3.000
 OJT  C33  N3   C29  109.60  3.000
 OJT  C33  N3   C28  113.05  3.000
 OJT  C29  N3   C28  112.08  3.000
 OJT  H25  C29  H24  107.19  3.000
 OJT  H25  C29  C30  108.69  3.000
 OJT  H24  C29  C30  109.07  3.000
 OJT  H25  C29  N3   109.17  3.000
 OJT  H24  C29  N3   111.89  3.000
 OJT  C30  C29  N3   110.72  3.000
 OJT  H27  C30  H26  107.05  3.000
 OJT  H27  C30  N4   111.56  3.000
 OJT  H26  C30  N4   109.23  3.000
 OJT  H27  C30  C29  109.08  3.000
 OJT  H26  C30  C29  109.03  3.000
 OJT  N4   C30  C29  110.80  3.000
 OJT  C32  N4   C31  111.71  3.000
 OJT  C31  N4   C30  111.73  3.000
 OJT  C32  N4   C30  109.98  3.000
 OJT  H31  C31  H30  107.73  3.000
 OJT  H31  C31  H29  107.76  3.000
 OJT  H30  C31  H29  107.82  3.000
 OJT  H31  C31  N4   113.14  3.000
 OJT  H30  C31  N4   110.11  3.000
 OJT  H29  C31  N4   110.11  3.000
 OJT  H33  C32  H32  107.00  3.000
 OJT  H33  C32  C33  108.78  3.000
 OJT  H32  C32  C33  109.22  3.000
 OJT  H33  C32  N4   109.19  3.000
 OJT  H32  C32  N4   111.59  3.000
 OJT  C33  C32  N4   110.93  3.000
 OJT  H35  C33  H34  107.08  3.000
 OJT  H35  C33  C32  109.03  3.000
 OJT  H34  C33  C32  108.61  3.000
 OJT  H35  C33  N3   111.07  3.000
 OJT  H34  C33  N3   110.08  3.000
 OJT  C32  C33  N3   110.86  3.000
 OJT  H36  C34  C35  119.16  3.000
 OJT  H36  C34  C26  121.21  3.000
 OJT  C35  C34  C26  119.63  3.000
 OJT  H37  C35  C34  118.70  3.000
 OJT  H37  C35  C22  119.42  3.000
 OJT  C34  C35  C22  121.88  3.000
 OJT  O5   C36  O4   128.48  3.000
 OJT  O4   C36  C1   113.90  3.000
 OJT  O5   C36  C1   117.61  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
 OJT  CONST_01  C7   C8   C9   C3      0.00   0.0  0
 OJT  CONST_02  C7   C6   C4   C3      0.00   0.0  0
 OJT  CONST_03  C8   C9   C3   C4      0.00   0.0  0
 OJT  CONST_04  C8   C7   C6   C4      0.00   0.0  0
 OJT  CONST_05  C9   C3   C4   C6      0.00   0.0  0
 OJT  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 OJT  CONST_07  S1   C12  C13  C10   180.00   0.0  0
 OJT  CONST_08  N2   C12  C13  C10     0.00   0.0  0
 OJT  CONST_09  C15  C14  C13  C10   180.00   0.0  0
 OJT  CONST_10  C22  C14  C13  C10     0.00   0.0  0
 OJT  CONST_11  N2   C11  N1   C10     0.00   0.0  0
 OJT  CONST_12  C12  N2   C11  N1      0.00   0.0  0
 OJT  CONST_13  C12  C13  C10  N1      0.00   0.0  0
 OJT  CONST_14  C14  C13  C10  N1    180.00   0.0  0
 OJT  CONST_15  S1   C12  N2   C11   180.00   0.0  0
 OJT  CONST_16  C13  C12  N2   C11     0.00   0.0  0
 OJT  CONST_17  C13  C10  N1   C11     0.00   0.0  0
 OJT  CONST_18  C15  S1   C12  N2    180.00   0.0  0
 OJT  CONST_19  C14  C13  C12  N2    180.00   0.0  0
 OJT  CONST_20  C16  C15  S1   C12   180.00   0.0  0
 OJT  CONST_21  C14  C15  S1   C12     0.00   0.0  0
 OJT  CONST_22  C15  C14  C13  C12     0.00   0.0  0
 OJT  CONST_23  C22  C14  C13  C12   180.00   0.0  0
 OJT  CONST_24  C15  S1   C12  C13     0.00   0.0  0
 OJT  CONST_25  S1   C15  C14  C13     0.00   0.0  0
 OJT  CONST_26  C16  C15  C14  C13   180.00   0.0  0
 OJT  CONST_31  S1   C12  C13  C14     0.00   0.0  0
 OJT  CONST_32  C34  C35  C22  C14   180.00   0.0  0
 OJT  CONST_33  C25  C23  C22  C14   180.00   0.0  0
 OJT  CONST_34  C20  C21  C16  C15   180.00   0.0  0
 OJT  CONST_35  C18  C17  C16  C15   180.00   0.0  0
 OJT  CONST_40  C22  C14  C15  S1    180.00   0.0  0
 OJT  CONST_41  C19  C20  C21  C16     0.00   0.0  0
 OJT  CONST_42  C22  C14  C15  C16     0.00   0.0  0
 OJT  CONST_43  C19  C18  C17  C16     0.00   0.0  0
 OJT  CONST_44  C20  C21  C16  C17     0.00   0.0  0
 OJT  CONST_45  C20  C19  C18  C17     0.00   0.0  0
 OJT  CONST_46  C21  C20  C19  C18     0.00   0.0  0
 OJT  CONST_47  C21  C16  C17  C18     0.00   0.0  0
 OJT  CONST_48  C26  C34  C35  C22     0.00   0.0  0
 OJT  CONST_49  C26  C25  C23  C22     0.00   0.0  0
 OJT  CONST_50  C34  C35  C22  C23     0.00   0.0  0
 OJT  CONST_51  C34  C26  C25  C23     0.00   0.0  0
 OJT  CONST_52  C35  C34  C26  C25     0.00   0.0  0
 OJT  CONST_53  C35  C22  C23  C25     0.00   0.0  0
 OJT  CONST_54  C8   C9   C3   C2    180.00   0.0  0
 OJT  CONST_55  C6   C4   C3   C2    180.00   0.0  0
 OJT  CONST_56  C9   C3   C4   O1    180.00   0.0  0
 OJT  CONST_57  C7   C6   C4   O1    180.00   0.0  0
 OJT  CONST_58  C12  C13  C10  O2    180.00   0.0  0
 OJT  CONST_59  C14  C13  C10  O2      0.00   0.0  0
 OJT  CONST_60  C11  N1   C10  O2    180.00   0.0  0
 OJT  CONST_61  C24  C23  C22  C14     0.00   0.0  0
 OJT  CONST_62  CL1  C18  C17  C16   180.00   0.0  0
 OJT  CONST_63  C20  C19  C18  CL1   180.00   0.0  0
 OJT  CONST_64  CL2  C25  C23  C22   180.00   0.0  0
 OJT  CONST_65  O3   C26  C25  C23   180.00   0.0  0
 OJT  CONST_66  C35  C22  C23  C24   180.00   0.0  0
 OJT  CONST_67  C26  C25  C23  C24   180.00   0.0  0
 OJT  CONST_68  C34  C26  C25  CL2   180.00   0.0  0
 OJT  CONST_69  C35  C34  C26  O3    180.00   0.0  0
 OJT  CONST_70  H9   C8   C9   C3    180.00   0.0  0
 OJT  CONST_71  H7   C6   C4   C3    180.00   0.0  0
 OJT  CONST_72  H10  C9   C3   C4    180.00   0.0  0
 OJT  CONST_73  H8   C7   C6   C4    180.00   0.0  0
 OJT  CONST_74  H11  C11  N1   C10   180.00   0.0  0
 OJT  CONST_75  H37  C35  C22  C14     0.00   0.0  0
 OJT  CONST_76  H15  C21  C16  C15     0.00   0.0  0
 OJT  CONST_77  H12  C17  C16  C15     0.00   0.0  0
 OJT  CONST_78  H14  C20  C21  C16   180.00   0.0  0
 OJT  CONST_79  H13  C19  C18  C17   180.00   0.0  0
 OJT  CONST_80  H36  C34  C35  C22   180.00   0.0  0
 OJT  Var_01    N4   C30  C29  N3     58.10  30.0  1
 OJT  Var_02    N4   C32  C33  N3    -57.58  30.0  1
 OJT  Var_03    C32  C33  N3   C29    57.19  30.0  1
 OJT  Var_04    C32  N4   C30  C29   -57.28  30.0  1
 OJT  Var_05    C33  N3   C29  C30   -57.44  30.0  1
 OJT  Var_06    C33  C32  N4   C30    57.03  30.0  1
 OJT  Var_07    C13  C10  O2   C1   -170.53  30.0  2
 OJT  Var_08    C9   C3   C2   C1   -104.61  30.0  2
 OJT  Var_09    C6   C4   O1   C5     -0.56  30.0  2
 OJT  Var_10    C34  C26  O3   C27     2.81  30.0  1
 OJT  Var_11    C29  N3   C28  C27  -144.49  30.0  3
 OJT  Var_12    H16  C24  C23  C22   130.46  30.0  2
 OJT  Var_13    H29  C31  N4   C30  -177.68  30.0  3
 OJT  Var_14    C28  C27  O3   C26  -179.71  30.0  1
 OJT  Var_15    N3   C28  C27  O3    -68.09  30.0  3
 OJT  Var_16    H4   C5   O1   C4   -179.61  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
 OJT  chir_01  C1  C36  O2  C2  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
 OJT  plan-1  C2   0.020
 OJT  plan-1  C3   0.020
 OJT  plan-1  C4   0.020
 OJT  plan-1  O1   0.020
 OJT  plan-1  C6   0.020
 OJT  plan-1  C7   0.020
 OJT  plan-1  C8   0.020
 OJT  plan-1  C9   0.020
 OJT  plan-1  H7   0.020
 OJT  plan-1  H8   0.020
 OJT  plan-1  H9   0.020
 OJT  plan-1  H10  0.020
 OJT  plan-2  C15  0.020
 OJT  plan-2  C16  0.020
 OJT  plan-2  C17  0.020
 OJT  plan-2  C18  0.020
 OJT  plan-2  CL1  0.020
 OJT  plan-2  C19  0.020
 OJT  plan-2  C20  0.020
 OJT  plan-2  C21  0.020
 OJT  plan-2  H12  0.020
 OJT  plan-2  H13  0.020
 OJT  plan-2  H14  0.020
 OJT  plan-2  H15  0.020
 OJT  plan-3  C14  0.020
 OJT  plan-3  C22  0.020
 OJT  plan-3  C23  0.020
 OJT  plan-3  C24  0.020
 OJT  plan-3  C25  0.020
 OJT  plan-3  CL2  0.020
 OJT  plan-3  C26  0.020
 OJT  plan-3  O3   0.020
 OJT  plan-3  C34  0.020
 OJT  plan-3  C35  0.020
 OJT  plan-3  H36  0.020
 OJT  plan-3  H37  0.020
 OJT  plan-4  O2   0.020
 OJT  plan-4  C10  0.020
 OJT  plan-4  N1   0.020
 OJT  plan-4  C11  0.020
 OJT  plan-4  N2   0.020
 OJT  plan-4  C12  0.020
 OJT  plan-4  C13  0.020
 OJT  plan-4  C14  0.020
 OJT  plan-4  C15  0.020
 OJT  plan-4  S1   0.020
 OJT  plan-4  C16  0.020
 OJT  plan-4  C22  0.020
 OJT  plan-4  H11  0.020
 OJT  plan-5  C1   0.020
 OJT  plan-5  C36  0.020
 OJT  plan-5  O4   0.020
 OJT  plan-5  O5   0.020

