# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 04:25:48 2021
#   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  84  48  .  2022-08-10  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_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  -0.069  27.3096   0.1202   8.8160
 OJT  C2   C   CH2   0  -0.543  27.8702   1.1762   9.7712
 OJT  C3   C   CR6   0   0.037  27.2871   1.0456  11.1497
 OJT  C4   C   CR6   0   0.353  27.7390   0.0553  12.0350
 OJT  O1   O   O2    0  -0.470  28.7189  -0.7460  11.5726
 OJT  C5   C   CH3   0  -0.436  29.2139  -1.7720  12.4094
 OJT  C6   C   CR16  0  -0.380  27.1768  -0.0580  13.3040
 OJT  C7   C   CR16  0  -0.255  26.1623   0.8099  13.6927
 OJT  C8   C   CR16  0  -0.271  25.7030   1.7884  12.8280
 OJT  C9   C   CR16  0  -0.267  26.2706   1.8923  11.5638
 OJT  O2   O   O2    0  -0.441  25.9164   0.3482   8.7335
 OJT  C10  C   CR6   0   0.524  25.1617  -0.5442   8.1215
 OJT  N1   N   N     0  -0.463  25.6792  -1.6790   7.7100
 OJT  C11  C   CR16  0   0.053  24.8705  -2.5746   7.1414
 OJT  N2   N   N     0  -0.418  23.5768  -2.4510   6.9451
 OJT  C12  C   CR56  0  -0.003  23.0713  -1.2897   7.3520
 OJT  C13  C   CR56  0  -0.026  23.7957  -0.2539   7.9433
 OJT  C14  C   CR5   0   0.234  22.9902   0.8880   8.2678
 OJT  C15  C   CR5   0  -0.297  21.6860   0.6831   7.9203
 OJT  S1   S   S2    0   0.261  21.4046  -0.8793   7.2025
 OJT  C16  C   CR6   0   0.048  20.5509   1.5956   8.0873
 OJT  C17  C   CR16  0  -0.262  19.3412   1.1132   8.5869
 OJT  C18  C   CR6   0  -0.020  18.2776   1.9829   8.7592
 OJT  CL1  CL  CL    0  -0.124  16.7844   1.3699   9.3892
 OJT  C19  C   CR16  0  -0.221  18.3847   3.3288   8.4485
 OJT  C20  C   CR16  0  -0.243  19.5888   3.8005   7.9442
 OJT  C21  C   CR16  0  -0.277  20.6637   2.9471   7.7595
 OJT  C22  C   CR6   0  -0.054  23.4827   2.1447   8.8654
 OJT  C23  C   CR6   0   0.153  23.0184   2.5972  10.1092
 OJT  C24  C   CH3   0  -0.741  22.1129   1.7746  10.9740
 OJT  C25  C   CR6   0  -0.228  23.4340   3.8542  10.5344
 OJT  CL2  CL  CL    0  -0.102  22.8589   4.4885  12.0418
 OJT  C26  C   CR6   0   0.478  24.3220   4.6487   9.8035
 OJT  O3   O   O2    0  -0.456  24.6576   5.8243  10.3418
 OJT  C27  C   CH2   0  -0.212  25.4847   6.7191   9.6096
 OJT  C28  C   CH2   0  -0.293  25.7133   7.9746  10.4250
 OJT  N3   N   NT    0  -0.425  24.6394   8.9477  10.3855
 OJT  C29  C   CH2   0  -0.286  25.0825  10.2087  10.9541
 OJT  C30  C   CH2   0  -0.285  24.0041  11.2680  10.8411
 OJT  N4   N   NT    0  -0.411  22.7908  10.8302  11.4979
 OJT  C31  C   CH3   0  -0.518  21.7615  11.8416  11.4609
 OJT  C32  C   CH2   0  -0.282  22.3422   9.5794  10.9246
 OJT  C33  C   CH2   0  -0.286  23.4140   8.5117  11.0348
 OJT  C34  C   CR16  0  -0.405  24.7984   4.1611   8.5904
 OJT  C35  C   CR16  0  -0.234  24.3743   2.9240   8.1387
 OJT  C36  C   C     0   0.523  27.9178   0.2624   7.4312
 OJT  O4   O   OH1   0  -0.587  29.1524  -0.2106   7.4103
 OJT  O5   O   O     0  -0.420  27.3603   0.7693   6.4948
 OJT  H1   H   HCH1  0   0.297  27.5207  -0.8820   9.1968
 OJT  H2   H   HCH2  0   0.281  28.9566   1.0810   9.7922
 OJT  H3   H   HCH2  0   0.271  27.6440   2.1689   9.3748
 OJT  H4   H   HCH3  0   0.259  29.9808  -2.2901  11.8393
 OJT  H5   H   HCH3  0   0.229  29.6634  -1.3743  13.3232
 OJT  H6   H   HCH3  0   0.229  28.4340  -2.4877  12.6820
 OJT  H7   H   HCR6  0   0.278  27.5174  -0.8120  14.0005
 OJT  H8   H   HCR6  0   0.257  25.7367   0.7112  14.6829
 OJT  H9   H   HCR6  0   0.235  24.9139   2.4647  13.1294
 OJT  H10  H   HCR6  0   0.247  25.9133   2.6467  10.8748
 OJT  H11  H   HCR6  0   0.272  25.3326  -3.4981   6.8143
 OJT  H12  H   HCR6  0   0.281  19.2353   0.0710   8.8603
 OJT  H13  H   HCR6  0   0.284  17.5472   3.9977   8.5913
 OJT  H14  H   HCR6  0   0.274  19.6835   4.8468   7.6872
 OJT  H15  H   HCR6  0   0.269  21.5877   3.3303   7.3501
 OJT  H16  H   HCH3  0   0.255  22.4825   1.7376  11.9991
 OJT  H17  H   HCH3  0   0.255  21.1053   2.1938  11.0065
 OJT  H18  H   HCH3  0   0.255  22.0358   0.7522  10.6137
 OJT  H19  H   HCH2  0   0.243  26.4544   6.2502   9.4141
 OJT  H20  H   HCH2  0   0.235  25.0274   6.9685   8.6464
 OJT  H21  H   HCH2  0   0.206  25.9873   7.6860  11.4540
 OJT  H22  H   HCH2  0   0.247  26.5995   8.4526   9.9992
 OJT  H24  H   HCH2  0   0.191  25.3695  10.0993  12.0143
 OJT  H25  H   HCH2  0   0.237  25.9708  10.5483  10.4159
 OJT  H26  H   HCH2  0   0.235  24.3571  12.1880  11.3136
 OJT  H27  H   HCH2  0   0.187  23.8318  11.4968   9.7744
 OJT  H29  H   HCH3  0   0.232  20.8770  11.4949  11.9979
 OJT  H30  H   HCH3  0   0.232  22.1127  12.7517  11.9499
 OJT  H31  H   HCH3  0   0.190  21.4487  12.1095  10.4394
 OJT  H32  H   HCH2  0   0.186  22.0580   9.6968   9.8635
 OJT  H33  H   HCH2  0   0.234  21.4504   9.2405  11.4578
 OJT  H34  H   HCH2  0   0.246  23.0411   7.6065  10.5592
 OJT  H35  H   HCH2  0   0.185  23.5811   8.2707  12.0986
 OJT  H36  H   HCR6  0   0.289  25.4883   4.7357   7.9885
 OJT  H37  H   HCR6  0   0.255  24.7389   2.5691   7.1834
 OJT  H38  H   HOH1  0   0.489  29.5520  -0.0725   6.5378

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  double    1.202  0.020  1.202
 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  1.723  0.020  1.723
 OJT  S1   C15  aromatic  1.742  0.020  1.742
 OJT  C19  C18  aromatic  1.385  0.020  1.385
 OJT  N2   C12  aromatic  1.330  0.020  1.330
 OJT  N2   C11  aromatic  1.314  0.020  1.314
 OJT  O4   C36  single    1.322  0.020  1.322
 OJT  C36  C1   single    1.519  0.020  1.519
 OJT  C12  C13  aromatic  1.395  0.020  1.395
 OJT  C16  C15  single    1.466  0.020  1.466
 OJT  C16  C17  aromatic  1.395  0.020  1.395
 OJT  C11  N1   aromatic  1.334  0.020  1.334
 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  1.384  0.020  1.384
 OJT  C35  C22  aromatic  1.389  0.020  1.389
 OJT  C13  C14  aromatic  1.435  0.020  1.435
 OJT  C13  C10  aromatic  1.408  0.020  1.408
 OJT  N1   C10  aromatic  1.313  0.020  1.313
 OJT  C14  C22  single    1.476  0.020  1.476
 OJT  C10  O2   single    1.319  0.020  1.319
 OJT  C34  C26  aromatic  1.391  0.020  1.391
 OJT  C22  C23  aromatic  1.403  0.020  1.403
 OJT  O2   C1   single    1.414  0.020  1.414
 OJT  C1   C2   single    1.530  0.020  1.530
 OJT  C2   C3   single    1.502  0.020  1.502
 OJT  C27  O3   single    1.422  0.020  1.422
 OJT  C27  C28  single    1.514  0.020  1.514
 OJT  C26  O3   single    1.336  0.020  1.336
 OJT  C26  C25  aromatic  1.398  0.020  1.398
 OJT  C23  C25  aromatic  1.391  0.020  1.391
 OJT  C23  C24  single    1.498  0.020  1.498
 OJT  C25  CL2  single    1.734  0.020  1.734
 OJT  C28  N3   single    1.450  0.020  1.450
 OJT  N3   C29  single    1.452  0.020  1.452
 OJT  N3   C33  single    1.454  0.020  1.454
 OJT  C29  C30  single    1.516  0.020  1.516
 OJT  C30  N4   single    1.447  0.020  1.447
 OJT  C3   C9   aromatic  1.386  0.020  1.386
 OJT  C3   C4   aromatic  1.403  0.020  1.403
 OJT  C9   C8   aromatic  1.390  0.020  1.390
 OJT  O1   C4   single    1.348  0.020  1.348
 OJT  O1   C5   single    1.413  0.020  1.413
 OJT  C33  C32  single    1.517  0.020  1.517
 OJT  C4   C6   aromatic  1.393  0.020  1.393
 OJT  C32  N4   single    1.447  0.020  1.447
 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
 OJT  O4   H38  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
 OJT  H1   C1   C36  109.04  3.000
 OJT  H1   C1   O2   111.01  3.000
 OJT  C36  C1   O2   109.04  3.000
 OJT  H1   C1   C2   110.15  3.000
 OJT  O2   C1   C2   106.62  3.000
 OJT  C36  C1   C2   110.96  3.000
 OJT  H3   C2   H2   107.01  3.000
 OJT  H3   C2   C3   109.36  3.000
 OJT  H2   C2   C3   111.18  3.000
 OJT  H3   C2   C1   108.94  3.000
 OJT  H2   C2   C1   108.47  3.000
 OJT  C3   C2   C1   111.75  3.000
 OJT  C9   C3   C4   118.60  3.000
 OJT  C4   C3   C2   121.01  3.000
 OJT  C9   C3   C2   120.37  3.000
 OJT  C6   C4   O1   123.91  3.000
 OJT  C6   C4   C3   120.16  3.000
 OJT  O1   C4   C3   115.93  3.000
 OJT  C5   O1   C4   118.89  3.000
 OJT  H6   C5   H5   108.85  3.000
 OJT  H6   C5   H4   108.78  3.000
 OJT  H5   C5   H4   108.76  3.000
 OJT  H6   C5   O1   111.91  3.000
 OJT  H5   C5   O1   112.01  3.000
 OJT  H4   C5   O1   106.42  3.000
 OJT  H7   C6   C7   119.00  3.000
 OJT  H7   C6   C4   121.10  3.000
 OJT  C7   C6   C4   119.90  3.000
 OJT  H8   C7   C8   120.36  3.000
 OJT  H8   C7   C6   119.06  3.000
 OJT  C8   C7   C6   120.58  3.000
 OJT  H9   C8   C9   120.31  3.000
 OJT  H9   C8   C7   120.65  3.000
 OJT  C9   C8   C7   119.05  3.000
 OJT  H10  C9   C8   119.75  3.000
 OJT  H10  C9   C3   118.53  3.000
 OJT  C8   C9   C3   121.71  3.000
 OJT  C10  O2   C1   118.79  3.000
 OJT  C13  C10  N1   121.38  3.000
 OJT  N1   C10  O2   120.29  3.000
 OJT  C13  C10  O2   118.32  3.000
 OJT  C11  N1   C10  118.35  3.000
 OJT  H11  C11  N2   117.06  3.000
 OJT  H11  C11  N1   116.26  3.000
 OJT  N2   C11  N1   126.68  3.000
 OJT  C12  N2   C11  114.23  3.000
 OJT  S1   C12  C13  111.24  3.000
 OJT  C13  C12  N2   125.47  3.000
 OJT  S1   C12  N2   123.29  3.000
 OJT  C14  C13  C12  113.27  3.000
 OJT  C14  C13  C10  132.87  3.000
 OJT  C12  C13  C10  113.85  3.000
 OJT  C22  C14  C15  123.34  3.000
 OJT  C22  C14  C13  125.58  3.000
 OJT  C15  C14  C13  111.07  3.000
 OJT  C16  C15  S1   118.69  3.000
 OJT  C16  C15  C14  128.12  3.000
 OJT  S1   C15  C14  113.19  3.000
 OJT  C15  S1   C12   91.23  3.000
 OJT  C21  C16  C17  119.29  3.000
 OJT  C17  C16  C15  119.81  3.000
 OJT  C21  C16  C15  120.90  3.000
 OJT  H12  C17  C18  119.87  3.000
 OJT  H12  C17  C16  120.54  3.000
 OJT  C18  C17  C16  119.57  3.000
 OJT  C19  C18  CL1  119.46  3.000
 OJT  CL1  C18  C17  119.01  3.000
 OJT  C19  C18  C17  121.53  3.000
 OJT  H13  C19  C20  120.64  3.000
 OJT  H13  C19  C18  120.76  3.000
 OJT  C20  C19  C18  118.60  3.000
 OJT  H14  C20  C21  119.77  3.000
 OJT  H14  C20  C19  119.41  3.000
 OJT  C21  C20  C19  120.82  3.000
 OJT  H15  C21  C20  119.71  3.000
 OJT  H15  C21  C16  120.10  3.000
 OJT  C20  C21  C16  120.19  3.000
 OJT  C35  C22  C23  119.69  3.000
 OJT  C23  C22  C14  121.54  3.000
 OJT  C35  C22  C14  118.68  3.000
 OJT  C25  C23  C24  120.03  3.000
 OJT  C24  C23  C22  122.33  3.000
 OJT  C25  C23  C22  117.64  3.000
 OJT  H18  C24  H17  107.80  3.000
 OJT  H18  C24  H16  107.68  3.000
 OJT  H17  C24  H16  107.33  3.000
 OJT  H18  C24  C23  111.59  3.000
 OJT  H17  C24  C23  111.36  3.000
 OJT  H16  C24  C23  110.88  3.000
 OJT  C26  C25  CL2  117.22  3.000
 OJT  CL2  C25  C23  119.83  3.000
 OJT  C26  C25  C23  122.94  3.000
 OJT  C34  C26  O3   125.01  3.000
 OJT  O3   C26  C25  116.69  3.000
 OJT  C34  C26  C25  118.30  3.000
 OJT  C27  O3   C26  119.51  3.000
 OJT  H20  C27  H19  108.08  3.000
 OJT  H20  C27  C28  110.35  3.000
 OJT  H19  C27  C28  108.51  3.000
 OJT  H20  C27  O3   110.70  3.000
 OJT  H19  C27  O3   109.74  3.000
 OJT  C28  C27  O3   109.41  3.000
 OJT  H22  C28  H21  106.04  3.000
 OJT  H22  C28  N3   107.24  3.000
 OJT  H21  C28  N3   112.64  3.000
 OJT  H22  C28  C27  105.97  3.000
 OJT  H21  C28  C27  108.83  3.000
 OJT  N3   C28  C27  115.47  3.000
 OJT  C33  N3   C29  110.04  3.000
 OJT  C33  N3   C28  114.26  3.000
 OJT  C29  N3   C28  110.25  3.000
 OJT  H25  C29  H24  107.01  3.000
 OJT  H25  C29  C30  108.93  3.000
 OJT  H24  C29  C30  109.02  3.000
 OJT  H25  C29  N3   108.96  3.000
 OJT  H24  C29  N3   111.67  3.000
 OJT  C30  C29  N3   111.13  3.000
 OJT  H27  C30  H26  107.07  3.000
 OJT  H27  C30  N4   111.72  3.000
 OJT  H26  C30  N4   109.22  3.000
 OJT  H27  C30  C29  109.14  3.000
 OJT  H26  C30  C29  109.04  3.000
 OJT  N4   C30  C29  110.56  3.000
 OJT  C32  N4   C31  111.98  3.000
 OJT  C31  N4   C30  111.97  3.000
 OJT  C32  N4   C30  109.97  3.000
 OJT  H31  C31  H30  107.71  3.000
 OJT  H31  C31  H29  107.67  3.000
 OJT  H30  C31  H29  107.77  3.000
 OJT  H31  C31  N4   113.37  3.000
 OJT  H30  C31  N4   110.08  3.000
 OJT  H29  C31  N4   110.04  3.000
 OJT  H33  C32  H32  106.95  3.000
 OJT  H33  C32  C33  108.83  3.000
 OJT  H32  C32  C33  109.05  3.000
 OJT  H33  C32  N4   109.13  3.000
 OJT  H32  C32  N4   111.62  3.000
 OJT  C33  C32  N4   111.14  3.000
 OJT  H35  C33  H34  106.95  3.000
 OJT  H35  C33  C32  109.32  3.000
 OJT  H34  C33  C32  108.16  3.000
 OJT  H35  C33  N3   111.62  3.000
 OJT  H34  C33  N3   110.07  3.000
 OJT  C32  C33  N3   110.61  3.000
 OJT  H36  C34  C35  119.28  3.000
 OJT  H36  C34  C26  121.18  3.000
 OJT  C35  C34  C26  119.54  3.000
 OJT  H37  C35  C34  118.56  3.000
 OJT  H37  C35  C22  119.60  3.000
 OJT  C34  C35  C22  121.83  3.000
 OJT  O5   C36  O4   124.87  3.000
 OJT  O4   C36  C1   110.78  3.000
 OJT  O5   C36  C1   124.33  3.000
 OJT  H38  O4   C36  110.37  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  CONST_81  H38  O4   C36  C1    180.00   0.0  0
 OJT  Var_01    N4   C30  C29  N3     57.66  30.0  1
 OJT  Var_02    N4   C32  C33  N3    -57.38  30.0  1
 OJT  Var_03    C32  C33  N3   C29    56.31  30.0  1
 OJT  Var_04    C32  N4   C30  C29   -57.43  30.0  1
 OJT  Var_05    C33  N3   C29  C30   -56.76  30.0  1
 OJT  Var_06    C33  C32  N4   C30    57.62  30.0  1
 OJT  Var_07    C13  C10  O2   C1   -174.60  30.0  2
 OJT  Var_08    C9   C3   C2   C1   -100.93  30.0  2
 OJT  Var_09    C6   C4   O1   C5      0.30  30.0  2
 OJT  Var_10    C34  C26  O3   C27     4.90  30.0  1
 OJT  Var_11    C29  N3   C28  C27  -167.75  30.0  3
 OJT  Var_12    H16  C24  C23  C22   131.19  30.0  2
 OJT  Var_13    H29  C31  N4   C30  -177.76  30.0  3
 OJT  Var_14    C28  C27  O3   C26   179.69  30.0  1
 OJT  Var_15    N3   C28  C27  O3    -80.71  30.0  3
 OJT  Var_16    H4   C5   O1   C4    179.59  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
 OJT  plan-5  H38  0.020

