# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 01:01:09 2021
#   Inital geometry file: a 220 line input string
#   Ligand name: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[C@H](Cc5ccccc5OCc6cnccn6)C(O)=O)c34)c7ccc(F)cc7)CC1
#
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
 OK2  OK2  '(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid'  ligand  92  54  .  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_OK2
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
 OK2  C1   C   CH3   0  -0.518   -4.1503   -5.3345   8.2442
 OK2  N1   N   NT    0  -0.411   -5.4642   -5.7544   8.6716
 OK2  C2   C   CH2   0  -0.282   -5.3978   -6.6994   9.7676
 OK2  C3   C   CH2   0  -0.292   -6.7906   -7.0829  10.2296
 OK2  N2   N   NT    0  -0.424   -7.5478   -7.6634   9.1343
 OK2  C4   C   CH2   0  -0.307   -8.8493   -8.1479   9.5566
 OK2  C5   C   CH2   0  -0.180   -9.2836   -9.4229   8.8664
 OK2  O1   O   O2    0  -0.457   -9.5289   -9.1617   7.4920
 OK2  C6   C   CR6   0   0.481   -9.8717  -10.1724   6.6877
 OK2  C7   C   CR6   0  -0.229  -10.0392   -9.8753   5.3318
 OK2  CL1  CL  CL    0  -0.099   -9.7955   -8.2297   4.8417
 OK2  C8   C   CR6   0   0.151  -10.4040  -10.8285   4.3863
 OK2  C9   C   CH3   0  -0.743  -10.6092  -10.4276   2.9575
 OK2  C10  C   CR6   0  -0.055  -10.5756  -12.1496   4.8265
 OK2  C11  C   CR16  0  -0.234  -10.4303  -12.4480   6.1756
 OK2  C12  C   CR16  0  -0.407  -10.0858  -11.4827   7.1046
 OK2  C13  C   CR5   0   0.230  -10.8458  -13.2524   3.8817
 OK2  C14  C   CR5   0  -0.292   -9.9675  -13.6301   2.9077
 OK2  S1   S   S2    0   0.258  -10.5412  -14.9664   1.9486
 OK2  C15  C   CR56  0  -0.005  -11.9979  -15.0499   2.8654
 OK2  C16  C   CR56  0  -0.022  -12.0229  -14.0739   3.8635
 OK2  C17  C   CR6   0   0.520  -13.1981  -14.0860   4.6382
 OK2  O2   O   O2    0  -0.443  -13.3365  -13.1748   5.5836
 OK2  C18  C   CH1   0  -0.068  -14.4677  -13.2396   6.4285
 OK2  C19  C   CH2   0  -0.551  -14.4839  -11.9404   7.2378
 OK2  C20  C   CR6   0   0.028  -14.6683  -10.7421   6.3516
 OK2  C21  C   CR6   0   0.378  -15.9390  -10.3816   5.8829
 OK2  O3   O   O2    0  -0.483  -16.9578  -11.1712   6.2885
 OK2  C22  C   CH2   0  -0.204  -18.2659  -10.8830   5.8651
 OK2  C23  C   CR6   0   0.149  -19.1996  -11.9133   6.4300
 OK2  N3   N   N     0  -0.372  -20.4814  -11.7345   6.1340
 OK2  C24  C   CR16  0  -0.113  -21.3468  -12.6175   6.6038
 OK2  C25  C   CR16  0  -0.101  -20.9367  -13.6936   7.3793
 OK2  N4   N   N     0  -0.347  -19.6601  -13.8776   7.6774
 OK2  C26  C   CR16  0  -0.109  -18.7902  -12.9934   7.2064
 OK2  C27  C   CR16  0  -0.376  -16.0968   -9.2779   5.0513
 OK2  C28  C   CR16  0  -0.255  -14.9837   -8.5337   4.6753
 OK2  C29  C   CR16  0  -0.269  -13.7201   -8.8826   5.1208
 OK2  C30  C   CR16  0  -0.266  -13.5774   -9.9859   5.9535
 OK2  C31  C   C     0   0.525  -14.3434  -14.4465   7.3427
 OK2  O4   O   OH1   0  -0.585  -15.4944  -14.6963   7.9445
 OK2  O5   O   O     0  -0.419  -13.3276  -15.0631   7.5189
 OK2  N5   N   N     0  -0.464  -14.1482  -14.9680   4.4290
 OK2  C32  C   CR16  0   0.052  -13.9876  -15.8505   3.4419
 OK2  N6   N   N     0  -0.417  -12.9574  -15.9412   2.6313
 OK2  C33  C   CR6   0   0.035   -8.6541  -13.0576   2.6001
 OK2  C34  C   CR16  0  -0.279   -8.2969  -12.7692   1.2823
 OK2  C35  C   CR16  0  -0.397   -7.0624  -12.2153   0.9822
 OK2  C36  C   CR6   0   0.524   -6.1881  -11.9523   2.0184
 OK2  F1   F   F     0  -0.311   -4.9931  -11.4129   1.7379
 OK2  C37  C   CR16  0  -0.396   -6.5029  -12.2320   3.3348
 OK2  C38  C   CR16  0  -0.266   -7.7387  -12.7887   3.6187
 OK2  C39  C   CH2   0  -0.300   -7.6195   -6.7130   8.0367
 OK2  C40  C   CH2   0  -0.284   -6.2284   -6.3193   7.5782
 OK2  H1   H   HCH3  0   0.232   -3.6122   -4.8799   9.0772
 OK2  H2   H   HCH3  0   0.190   -3.5335   -6.1623   7.8596
 OK2  H3   H   HCH3  0   0.232   -4.2353   -4.5884   7.4527
 OK2  H5   H   HCH2  0   0.187   -4.8495   -7.6145   9.4812
 OK2  H6   H   HCH2  0   0.234   -4.8548   -6.2463  10.6009
 OK2  H7   H   HCH2  0   0.191   -7.2898   -6.1921  10.6474
 OK2  H8   H   HCH2  0   0.238   -6.7061   -7.8151  11.0352
 OK2  H10  H   HCH2  0   0.218   -9.6321   -7.3807   9.4594
 OK2  H11  H   HCH2  0   0.249   -8.8036   -8.3986  10.6192
 OK2  H12  H   HCH2  0   0.229  -10.1940   -9.7961   9.3481
 OK2  H13  H   HCH2  0   0.228   -8.5030  -10.1827   8.9757
 OK2  H14  H   HCH3  0   0.255  -11.2779   -9.5695   2.8843
 OK2  H15  H   HCH3  0   0.256   -9.6662  -10.1462   2.4858
 OK2  H16  H   HCH3  0   0.256  -11.0420  -11.2349   2.3736
 OK2  H17  H   HCR6  0   0.255  -10.5775  -13.4654   6.5145
 OK2  H18  H   HCR6  0   0.289   -9.9806  -11.7648   8.1427
 OK2  H19  H   HCH1  0   0.295  -15.3857  -13.3286   5.8423
 OK2  H20  H   HCH2  0   0.284  -15.2784  -12.0037   7.9824
 OK2  H21  H   HCH2  0   0.277  -13.5433  -11.8542   7.7870
 OK2  H22  H   HCH2  0   0.259  -18.5849   -9.8897   6.2016
 OK2  H23  H   HCH2  0   0.259  -18.3425  -10.8953   4.7714
 OK2  H24  H   HCR6  0   0.279  -22.3929  -12.4729   6.3621
 OK2  H25  H   HCR6  0   0.278  -21.6544  -14.4099   7.7601
 OK2  H26  H   HCR6  0   0.268  -17.7502  -13.1548   7.4561
 OK2  H27  H   HCR6  0   0.284  -17.0719   -8.9843   4.6869
 OK2  H28  H   HCR6  0   0.260  -15.1184   -7.6769   4.0281
 OK2  H29  H   HCR6  0   0.237  -12.8527   -8.3065   4.8259
 OK2  H30  H   HCR6  0   0.251  -12.5951  -10.2773   6.3013
 OK2  H31  H   HOH1  0   0.490  -15.4041  -15.4376   8.5630
 OK2  H32  H   HCR6  0   0.271  -14.7936  -16.5598   3.2975
 OK2  H33  H   HCR6  0   0.269   -8.9944  -12.9589   0.4757
 OK2  H34  H   HCR6  0   0.286   -6.7909  -11.9875  -0.0398
 OK2  H35  H   HCR6  0   0.285   -5.7935  -12.0283   4.1258
 OK2  H36  H   HCR6  0   0.274   -7.9836  -13.0267   4.6444
 OK2  H37  H   HCH2  0   0.189   -8.1719   -5.8044   8.3341
 OK2  H38  H   HCH2  0   0.245   -8.1540   -7.1547   7.1973
 OK2  H39  H   HCH2  0   0.186   -5.7264   -7.2041   7.1476
 OK2  H40  H   HCH2  0   0.234   -6.3133   -5.5783   6.7793

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
 OK2  C35  C34  aromatic  1.386  0.020  1.386
 OK2  C35  C36  aromatic  1.381  0.020  1.381
 OK2  C34  C33  aromatic  1.395  0.020  1.395
 OK2  S1   C15  aromatic  1.723  0.020  1.723
 OK2  S1   C14  aromatic  1.742  0.020  1.742
 OK2  F1   C36  single    1.341  0.020  1.341
 OK2  C36  C37  aromatic  1.382  0.020  1.382
 OK2  N6   C15  aromatic  1.330  0.020  1.330
 OK2  N6   C32  aromatic  1.314  0.020  1.314
 OK2  C33  C14  single    1.465  0.020  1.465
 OK2  C33  C38  aromatic  1.396  0.020  1.396
 OK2  C15  C16  aromatic  1.396  0.020  1.396
 OK2  C14  C13  aromatic  1.365  0.020  1.365
 OK2  C9   C8   single    1.498  0.020  1.498
 OK2  C32  N5   aromatic  1.334  0.020  1.334
 OK2  C37  C38  aromatic  1.385  0.020  1.385
 OK2  C16  C13  aromatic  1.436  0.020  1.436
 OK2  C16  C17  aromatic  1.408  0.020  1.408
 OK2  C13  C10  single    1.477  0.020  1.477
 OK2  C8   C10  aromatic  1.403  0.020  1.403
 OK2  C8   C7   aromatic  1.391  0.020  1.391
 OK2  N5   C17  aromatic  1.313  0.020  1.313
 OK2  C17  O2   single    1.320  0.020  1.320
 OK2  CL1  C7   single    1.734  0.020  1.734
 OK2  C10  C11  aromatic  1.389  0.020  1.389
 OK2  C7   C6   aromatic  1.398  0.020  1.398
 OK2  O2   C18  single    1.413  0.020  1.413
 OK2  C28  C27  aromatic  1.391  0.020  1.391
 OK2  C28  C29  aromatic  1.385  0.020  1.385
 OK2  C27  C21  aromatic  1.391  0.020  1.391
 OK2  C11  C12  aromatic  1.383  0.020  1.383
 OK2  C29  C30  aromatic  1.390  0.020  1.390
 OK2  N3   C24  aromatic  1.323  0.020  1.323
 OK2  N3   C23  aromatic  1.328  0.020  1.328
 OK2  C22  O3   single    1.405  0.020  1.405
 OK2  C22  C23  single    1.501  0.020  1.501
 OK2  C21  O3   single    1.351  0.020  1.351
 OK2  C21  C20  aromatic  1.402  0.020  1.402
 OK2  C18  C31  single    1.519  0.020  1.519
 OK2  C18  C19  single    1.531  0.020  1.531
 OK2  C24  C25  aromatic  1.388  0.020  1.388
 OK2  C6   C12  aromatic  1.392  0.020  1.392
 OK2  C6   O1   single    1.336  0.020  1.336
 OK2  C23  C26  aromatic  1.392  0.020  1.392
 OK2  C30  C20  aromatic  1.386  0.020  1.386
 OK2  C20  C19  single    1.502  0.020  1.502
 OK2  C25  N4   aromatic  1.324  0.020  1.324
 OK2  O5   C31  double    1.201  0.020  1.201
 OK2  C31  O4   single    1.323  0.020  1.323
 OK2  C26  N4   aromatic  1.327  0.020  1.327
 OK2  O1   C5   single    1.420  0.020  1.420
 OK2  C40  C39  single    1.517  0.020  1.517
 OK2  C40  N1   single    1.449  0.020  1.449
 OK2  C39  N2   single    1.454  0.020  1.454
 OK2  C1   N1   single    1.444  0.020  1.444
 OK2  N1   C2   single    1.449  0.020  1.449
 OK2  C5   C4   single    1.513  0.020  1.513
 OK2  N2   C4   single    1.452  0.020  1.452
 OK2  N2   C3   single    1.453  0.020  1.453
 OK2  C2   C3   single    1.517  0.020  1.517
 OK2  C1   H1   single    0.970  0.020  1.090
 OK2  C1   H2   single    0.970  0.020  1.090
 OK2  C1   H3   single    0.970  0.020  1.090
 OK2  C2   H5   single    0.970  0.020  1.090
 OK2  C2   H6   single    0.970  0.020  1.090
 OK2  C3   H7   single    0.970  0.020  1.090
 OK2  C3   H8   single    0.970  0.020  1.090
 OK2  C4   H10  single    0.970  0.020  1.090
 OK2  C4   H11  single    0.970  0.020  1.090
 OK2  C5   H12  single    0.970  0.020  1.090
 OK2  C5   H13  single    0.970  0.020  1.090
 OK2  C9   H14  single    0.970  0.020  1.090
 OK2  C9   H15  single    0.970  0.020  1.090
 OK2  C9   H16  single    0.970  0.020  1.090
 OK2  C11  H17  single    0.930  0.020  1.080
 OK2  C12  H18  single    0.930  0.020  1.080
 OK2  C18  H19  single    0.970  0.020  1.090
 OK2  C19  H20  single    0.970  0.020  1.090
 OK2  C19  H21  single    0.970  0.020  1.090
 OK2  C22  H22  single    0.970  0.020  1.090
 OK2  C22  H23  single    0.970  0.020  1.090
 OK2  C24  H24  single    0.930  0.020  1.080
 OK2  C25  H25  single    0.930  0.020  1.080
 OK2  C26  H26  single    0.930  0.020  1.080
 OK2  C27  H27  single    0.930  0.020  1.080
 OK2  C28  H28  single    0.930  0.020  1.080
 OK2  C29  H29  single    0.930  0.020  1.080
 OK2  C30  H30  single    0.930  0.020  1.080
 OK2  O4   H31  single    0.850  0.020  0.980
 OK2  C32  H32  single    0.930  0.020  1.080
 OK2  C34  H33  single    0.930  0.020  1.080
 OK2  C35  H34  single    0.930  0.020  1.080
 OK2  C37  H35  single    0.930  0.020  1.080
 OK2  C38  H36  single    0.930  0.020  1.080
 OK2  C39  H37  single    0.970  0.020  1.090
 OK2  C39  H38  single    0.970  0.020  1.090
 OK2  C40  H39  single    0.970  0.020  1.090
 OK2  C40  H40  single    0.970  0.020  1.090

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
 OK2  H3   C1   H2   107.71  3.000
 OK2  H3   C1   H1   107.91  3.000
 OK2  H2   C1   H1   107.66  3.000
 OK2  H3   C1   N1   110.04  3.000
 OK2  H2   C1   N1   113.22  3.000
 OK2  H1   C1   N1   110.12  3.000
 OK2  C40  N1   C2   109.93  3.000
 OK2  C2   N1   C1   111.83  3.000
 OK2  C40  N1   C1   111.71  3.000
 OK2  H6   C2   H5   107.13  3.000
 OK2  H6   C2   C3   109.20  3.000
 OK2  H5   C2   C3   108.98  3.000
 OK2  H6   C2   N1   109.22  3.000
 OK2  H5   C2   N1   111.53  3.000
 OK2  C3   C2   N1   110.69  3.000
 OK2  H8   C3   H7   107.28  3.000
 OK2  H8   C3   N2   109.19  3.000
 OK2  H7   C3   N2   111.86  3.000
 OK2  H8   C3   C2   108.86  3.000
 OK2  H7   C3   C2   109.07  3.000
 OK2  N2   C3   C2   110.49  3.000
 OK2  C39  N2   C4   113.18  3.000
 OK2  C4   N2   C3   112.42  3.000
 OK2  C39  N2   C3   109.50  3.000
 OK2  H11  C4   H10  106.01  3.000
 OK2  H11  C4   C5   105.20  3.000
 OK2  H10  C4   C5   110.06  3.000
 OK2  H11  C4   N2   108.78  3.000
 OK2  H10  C4   N2   112.29  3.000
 OK2  C5   C4   N2   113.94  3.000
 OK2  H13  C5   H12  108.19  3.000
 OK2  H13  C5   O1   110.32  3.000
 OK2  H12  C5   O1   110.16  3.000
 OK2  H13  C5   C4   109.55  3.000
 OK2  H12  C5   C4   108.96  3.000
 OK2  O1   C5   C4   109.63  3.000
 OK2  C6   O1   C5   119.18  3.000
 OK2  C12  C6   C7   118.17  3.000
 OK2  C12  C6   O1   124.84  3.000
 OK2  C7   C6   O1   116.98  3.000
 OK2  C8   C7   CL1  119.67  3.000
 OK2  CL1  C7   C6   117.31  3.000
 OK2  C8   C7   C6   123.01  3.000
 OK2  C10  C8   C9   122.31  3.000
 OK2  C10  C8   C7   117.65  3.000
 OK2  C9   C8   C7   120.05  3.000
 OK2  H16  C9   H15  107.68  3.000
 OK2  H16  C9   H14  107.72  3.000
 OK2  H15  C9   H14  107.34  3.000
 OK2  H16  C9   C8   111.62  3.000
 OK2  H15  C9   C8   111.27  3.000
 OK2  H14  C9   C8   111.02  3.000
 OK2  C13  C10  C11  118.68  3.000
 OK2  C11  C10  C8   119.61  3.000
 OK2  C13  C10  C8   121.65  3.000
 OK2  H17  C11  C12  118.66  3.000
 OK2  H17  C11  C10  119.45  3.000
 OK2  C12  C11  C10  121.89  3.000
 OK2  H18  C12  C11  119.15  3.000
 OK2  H18  C12  C6   121.23  3.000
 OK2  C11  C12  C6   119.62  3.000
 OK2  C16  C13  C14  111.11  3.000
 OK2  C16  C13  C10  125.83  3.000
 OK2  C14  C13  C10  123.05  3.000
 OK2  C33  C14  S1   118.64  3.000
 OK2  C33  C14  C13  128.20  3.000
 OK2  S1   C14  C13  113.16  3.000
 OK2  C15  S1   C14   91.30  3.000
 OK2  N6   C15  C16  125.53  3.000
 OK2  C16  C15  S1   111.20  3.000
 OK2  N6   C15  S1   123.27  3.000
 OK2  C17  C16  C15  113.73  3.000
 OK2  C17  C16  C13  133.04  3.000
 OK2  C15  C16  C13  113.23  3.000
 OK2  N5   C17  O2   120.12  3.000
 OK2  O2   C17  C16  118.40  3.000
 OK2  N5   C17  C16  121.48  3.000
 OK2  C18  O2   C17  118.70  3.000
 OK2  H19  C18  C31  109.07  3.000
 OK2  H19  C18  C19  110.12  3.000
 OK2  C31  C18  C19  110.92  3.000
 OK2  H19  C18  O2   110.82  3.000
 OK2  C19  C18  O2   106.60  3.000
 OK2  C31  C18  O2   109.31  3.000
 OK2  H21  C19  H20  106.77  3.000
 OK2  H21  C19  C20  109.84  3.000
 OK2  H20  C19  C20  111.08  3.000
 OK2  H21  C19  C18  108.88  3.000
 OK2  H20  C19  C18  108.63  3.000
 OK2  C20  C19  C18  111.50  3.000
 OK2  C30  C20  C21  118.51  3.000
 OK2  C30  C20  C19  120.55  3.000
 OK2  C21  C20  C19  120.93  3.000
 OK2  C27  C21  O3   123.89  3.000
 OK2  O3   C21  C20  115.65  3.000
 OK2  C27  C21  C20  120.46  3.000
 OK2  C22  O3   C21  119.45  3.000
 OK2  H23  C22  H22  107.22  3.000
 OK2  H23  C22  C23  108.92  3.000
 OK2  H22  C22  C23  108.99  3.000
 OK2  H23  C22  O3   111.31  3.000
 OK2  H22  C22  O3   111.37  3.000
 OK2  C23  C22  O3   108.97  3.000
 OK2  C26  C23  N3   120.85  3.000
 OK2  C26  C23  C22  124.04  3.000
 OK2  N3   C23  C22  115.11  3.000
 OK2  C24  N3   C23  117.56  3.000
 OK2  H24  C24  C25  120.89  3.000
 OK2  H24  C24  N3   117.61  3.000
 OK2  C25  C24  N3   121.50  3.000
 OK2  H25  C25  N4   117.89  3.000
 OK2  H25  C25  C24  120.88  3.000
 OK2  N4   C25  C24  121.23  3.000
 OK2  C26  N4   C25  117.37  3.000
 OK2  H26  C26  N4   116.68  3.000
 OK2  H26  C26  C23  121.83  3.000
 OK2  N4   C26  C23  121.49  3.000
 OK2  H27  C27  C28  119.03  3.000
 OK2  H27  C27  C21  121.27  3.000
 OK2  C28  C27  C21  119.70  3.000
 OK2  H28  C28  C29  120.36  3.000
 OK2  H28  C28  C27  119.06  3.000
 OK2  C29  C28  C27  120.58  3.000
 OK2  H29  C29  C30  120.24  3.000
 OK2  H29  C29  C28  120.64  3.000
 OK2  C30  C29  C28  119.11  3.000
 OK2  H30  C30  C29  119.97  3.000
 OK2  H30  C30  C20  118.38  3.000
 OK2  C29  C30  C20  121.64  3.000
 OK2  O5   C31  O4   124.91  3.000
 OK2  O4   C31  C18  110.65  3.000
 OK2  O5   C31  C18  124.42  3.000
 OK2  H31  O4   C31  110.71  3.000
 OK2  C32  N5   C17  118.37  3.000
 OK2  H32  C32  N6   117.12  3.000
 OK2  H32  C32  N5   116.25  3.000
 OK2  N6   C32  N5   126.63  3.000
 OK2  C32  N6   C15  114.25  3.000
 OK2  C38  C33  C34  118.78  3.000
 OK2  C38  C33  C14  120.66  3.000
 OK2  C34  C33  C14  120.56  3.000
 OK2  H33  C34  C35  118.84  3.000
 OK2  H33  C34  C33  120.15  3.000
 OK2  C35  C34  C33  121.00  3.000
 OK2  H34  C35  C36  120.65  3.000
 OK2  H34  C35  C34  120.82  3.000
 OK2  C36  C35  C34  118.53  3.000
 OK2  C37  C36  F1   118.93  3.000
 OK2  C37  C36  C35  122.13  3.000
 OK2  F1   C36  C35  118.94  3.000
 OK2  H35  C37  C38  120.73  3.000
 OK2  H35  C37  C36  120.58  3.000
 OK2  C38  C37  C36  118.68  3.000
 OK2  H36  C38  C37  119.03  3.000
 OK2  H36  C38  C33  120.09  3.000
 OK2  C37  C38  C33  120.87  3.000
 OK2  H38  C39  H37  107.21  3.000
 OK2  H38  C39  C40  108.82  3.000
 OK2  H37  C39  C40  109.07  3.000
 OK2  H38  C39  N2   109.95  3.000
 OK2  H37  C39  N2   111.06  3.000
 OK2  C40  C39  N2   110.65  3.000
 OK2  H40  C40  H39  107.06  3.000
 OK2  H40  C40  C39  109.01  3.000
 OK2  H39  C40  C39  109.07  3.000
 OK2  H40  C40  N1   109.17  3.000
 OK2  H39  C40  N1   111.52  3.000
 OK2  C39  C40  N1   110.91  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
 OK2  CONST_01  C10  C8   C7   C6      0.00   0.0  0
 OK2  CONST_02  C10  C11  C12  C6      0.00   0.0  0
 OK2  CONST_03  C13  C10  C8   C7    180.00   0.0  0
 OK2  CONST_04  C11  C10  C8   C7      0.00   0.0  0
 OK2  CONST_05  C11  C12  C6   C7      0.00   0.0  0
 OK2  CONST_08  C12  C11  C10  C8      0.00   0.0  0
 OK2  CONST_09  C12  C6   C7   C8      0.00   0.0  0
 OK2  CONST_10  S1   C14  C13  C10   180.00   0.0  0
 OK2  CONST_11  C33  C14  C13  C10     0.00   0.0  0
 OK2  CONST_12  C15  C16  C13  C10   180.00   0.0  0
 OK2  CONST_13  C17  C16  C13  C10     0.00   0.0  0
 OK2  CONST_16  C13  C10  C11  C12   180.00   0.0  0
 OK2  CONST_17  C15  S1   C14  C13     0.00   0.0  0
 OK2  CONST_20  S1   C15  C16  C13     0.00   0.0  0
 OK2  CONST_21  N6   C15  C16  C13   180.00   0.0  0
 OK2  CONST_22  N5   C17  C16  C13   180.00   0.0  0
 OK2  CONST_23  N6   C15  S1   C14   180.00   0.0  0
 OK2  CONST_24  C16  C15  S1   C14     0.00   0.0  0
 OK2  CONST_25  C35  C34  C33  C14   180.00   0.0  0
 OK2  CONST_26  C37  C38  C33  C14   180.00   0.0  0
 OK2  CONST_27  C15  C16  C13  C14     0.00   0.0  0
 OK2  CONST_28  C17  C16  C13  C14   180.00   0.0  0
 OK2  CONST_29  C32  N6   C15  S1    180.00   0.0  0
 OK2  CONST_30  C17  C16  C15  S1    180.00   0.0  0
 OK2  CONST_33  C16  C13  C14  S1      0.00   0.0  0
 OK2  CONST_34  C33  C14  S1   C15   180.00   0.0  0
 OK2  CONST_35  N5   C32  N6   C15     0.00   0.0  0
 OK2  CONST_36  N5   C17  C16  C15     0.00   0.0  0
 OK2  CONST_37  C32  N6   C15  C16     0.00   0.0  0
 OK2  CONST_38  C33  C14  C13  C16   180.00   0.0  0
 OK2  CONST_39  C32  N5   C17  C16     0.00   0.0  0
 OK2  CONST_40  N6   C15  C16  C17     0.00   0.0  0
 OK2  CONST_41  N6   C32  N5   C17     0.00   0.0  0
 OK2  CONST_42  C28  C27  C21  C20     0.00   0.0  0
 OK2  CONST_43  C28  C29  C30  C20     0.00   0.0  0
 OK2  CONST_44  C29  C28  C27  C21     0.00   0.0  0
 OK2  CONST_45  C29  C30  C20  C21     0.00   0.0  0
 OK2  CONST_46  C25  C24  N3   C23     0.00   0.0  0
 OK2  CONST_47  C25  N4   C26  C23     0.00   0.0  0
 OK2  CONST_48  N4   C25  C24  N3      0.00   0.0  0
 OK2  CONST_49  N4   C26  C23  N3      0.00   0.0  0
 OK2  CONST_50  C26  C23  N3   C24     0.00   0.0  0
 OK2  CONST_51  C26  N4   C25  C24     0.00   0.0  0
 OK2  CONST_52  C30  C29  C28  C27     0.00   0.0  0
 OK2  CONST_53  C30  C20  C21  C27     0.00   0.0  0
 OK2  CONST_54  C36  C35  C34  C33     0.00   0.0  0
 OK2  CONST_55  C36  C37  C38  C33     0.00   0.0  0
 OK2  CONST_56  C37  C36  C35  C34     0.00   0.0  0
 OK2  CONST_57  C37  C38  C33  C34     0.00   0.0  0
 OK2  CONST_58  C38  C33  C34  C35     0.00   0.0  0
 OK2  CONST_59  C38  C37  C36  C35     0.00   0.0  0
 OK2  CONST_60  C8   C7   C6   O1    180.00   0.0  0
 OK2  CONST_61  C11  C12  C6   O1    180.00   0.0  0
 OK2  CONST_62  C9   C8   C7   C6    180.00   0.0  0
 OK2  CONST_63  C10  C8   C7   CL1   180.00   0.0  0
 OK2  CONST_64  C12  C6   C7   CL1   180.00   0.0  0
 OK2  CONST_65  C13  C10  C8   C9      0.00   0.0  0
 OK2  CONST_66  C11  C10  C8   C9    180.00   0.0  0
 OK2  CONST_67  O2   C17  C16  C13     0.00   0.0  0
 OK2  CONST_68  O2   C17  C16  C15   180.00   0.0  0
 OK2  CONST_69  C32  N5   C17  O2    180.00   0.0  0
 OK2  CONST_70  C27  C21  C20  C19   180.00   0.0  0
 OK2  CONST_71  C29  C30  C20  C19   180.00   0.0  0
 OK2  CONST_72  C28  C27  C21  O3    180.00   0.0  0
 OK2  CONST_73  C30  C20  C21  O3    180.00   0.0  0
 OK2  CONST_74  C24  N3   C23  C22   180.00   0.0  0
 OK2  CONST_75  N4   C26  C23  C22   180.00   0.0  0
 OK2  CONST_76  F1   C36  C35  C34   180.00   0.0  0
 OK2  CONST_77  C38  C37  C36  F1    180.00   0.0  0
 OK2  CONST_78  H17  C11  C12  C6    180.00   0.0  0
 OK2  CONST_79  H18  C12  C6   C7    180.00   0.0  0
 OK2  CONST_80  H33  C34  C33  C14     0.00   0.0  0
 OK2  CONST_81  H36  C38  C33  C14     0.00   0.0  0
 OK2  CONST_82  H32  C32  N6   C15   180.00   0.0  0
 OK2  CONST_83  H27  C27  C21  C20   180.00   0.0  0
 OK2  CONST_84  H29  C29  C30  C20   180.00   0.0  0
 OK2  CONST_85  H28  C28  C27  C21   180.00   0.0  0
 OK2  CONST_86  H30  C30  C20  C21   180.00   0.0  0
 OK2  CONST_87  H24  C24  N3   C23   180.00   0.0  0
 OK2  CONST_88  H25  C25  C24  N3    180.00   0.0  0
 OK2  CONST_89  H26  C26  C23  N3    180.00   0.0  0
 OK2  CONST_90  H34  C35  C34  C33   180.00   0.0  0
 OK2  CONST_91  H35  C37  C38  C33   180.00   0.0  0
 OK2  CONST_92  H31  O4   C31  C18   180.00   0.0  0
 OK2  Var_01    N2   C39  C40  N1    -57.72  30.0  1
 OK2  Var_02    N2   C3   C2   N1     58.54  30.0  1
 OK2  Var_03    C39  C40  N1   C2     57.05  30.0  1
 OK2  Var_04    C39  N2   C3   C2    -58.08  30.0  1
 OK2  Var_05    C40  C39  N2   C3     57.68  30.0  1
 OK2  Var_06    C40  N1   C2   C3    -57.42  30.0  1
 OK2  Var_07    C5   C4   N2   C3   -143.07  30.0  3
 OK2  Var_08    C7   C6   O1   C5   -176.99  30.0  1
 OK2  Var_09    N5   C17  O2   C18     5.15  30.0  2
 OK2  Var_10    C21  C20  C19  C18    80.10  30.0  2
 OK2  Var_11    C23  C22  O3   C21   179.06  30.0  2
 OK2  Var_12    N3   C23  C22  O3    178.22  30.0  2
 OK2  Var_13    C27  C21  O3   C22    -0.22  30.0  2
 OK2  Var_14    H1   C1   N1   C2    -58.42  30.0  3
 OK2  Var_15    H14  C9   C8   C7    -50.65  30.0  2
 OK2  Var_16    O1   C5   C4   N2    -67.86  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
 OK2  chir_01  C18  O2  C31  C19  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
 OK2  plan-1  O1   0.020
 OK2  plan-1  C6   0.020
 OK2  plan-1  C7   0.020
 OK2  plan-1  CL1  0.020
 OK2  plan-1  C8   0.020
 OK2  plan-1  C9   0.020
 OK2  plan-1  C10  0.020
 OK2  plan-1  C11  0.020
 OK2  plan-1  C12  0.020
 OK2  plan-1  C13  0.020
 OK2  plan-1  H17  0.020
 OK2  plan-1  H18  0.020
 OK2  plan-2  C22  0.020
 OK2  plan-2  C23  0.020
 OK2  plan-2  N3   0.020
 OK2  plan-2  C24  0.020
 OK2  plan-2  C25  0.020
 OK2  plan-2  N4   0.020
 OK2  plan-2  C26  0.020
 OK2  plan-2  H24  0.020
 OK2  plan-2  H25  0.020
 OK2  plan-2  H26  0.020
 OK2  plan-3  C19  0.020
 OK2  plan-3  C20  0.020
 OK2  plan-3  C21  0.020
 OK2  plan-3  O3   0.020
 OK2  plan-3  C27  0.020
 OK2  plan-3  C28  0.020
 OK2  plan-3  C29  0.020
 OK2  plan-3  C30  0.020
 OK2  plan-3  H27  0.020
 OK2  plan-3  H28  0.020
 OK2  plan-3  H29  0.020
 OK2  plan-3  H30  0.020
 OK2  plan-4  C14  0.020
 OK2  plan-4  C33  0.020
 OK2  plan-4  C34  0.020
 OK2  plan-4  C35  0.020
 OK2  plan-4  C36  0.020
 OK2  plan-4  F1   0.020
 OK2  plan-4  C37  0.020
 OK2  plan-4  C38  0.020
 OK2  plan-4  H33  0.020
 OK2  plan-4  H34  0.020
 OK2  plan-4  H35  0.020
 OK2  plan-4  H36  0.020
 OK2  plan-5  C10  0.020
 OK2  plan-5  C13  0.020
 OK2  plan-5  C14  0.020
 OK2  plan-5  S1   0.020
 OK2  plan-5  C15  0.020
 OK2  plan-5  C16  0.020
 OK2  plan-5  C17  0.020
 OK2  plan-5  O2   0.020
 OK2  plan-5  N5   0.020
 OK2  plan-5  C32  0.020
 OK2  plan-5  N6   0.020
 OK2  plan-5  C33  0.020
 OK2  plan-5  H32  0.020
 OK2  plan-6  C18  0.020
 OK2  plan-6  C31  0.020
 OK2  plan-6  O4   0.020
 OK2  plan-6  O5   0.020
 OK2  plan-6  H31  0.020

