# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 28 02:03:20 2022
#   Inital geometry file: a 216 line input string
#   Ligand name: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methylpyrazol-3-yl)methoxy]phenyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[C@H](Cc5ccccc5OCc6ccnn6C)C(O)=O)c34)c7oc(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
 OJW  OJW  '(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methylpyrazol-3-yl)methoxy]phenyl]propanoic acid'  ligand  90  53  .  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_OJW
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
 OJW  C1   C   CH3    0  -0.538  -19.0332  -13.0785   6.2908
 OJW  N1   N   NR5    0  -0.317  -19.8499  -12.2088   7.1055
 OJW  N2   N   N      0  -0.274  -20.7142  -12.7358   7.9651
 OJW  C2   C   CR15   0  -0.073  -21.2505  -11.7119   8.6047
 OJW  C3   C   CR15   0  -0.534  -20.7118  -10.4985   8.1578
 OJW  C4   C   CR5    0   0.425  -19.8031  -10.8614   7.1877
 OJW  C5   C   CH2    0  -0.275  -18.9241  -10.0046   6.3519
 OJW  O1   O   O2     0  -0.471  -17.5780  -10.2979   6.6830
 OJW  C6   C   CR6    0   0.353  -16.5872   -9.5955   6.0873
 OJW  C7   C   CR6    0   0.035  -15.2791  -10.0005   6.3940
 OJW  C8   C   CH2    0  -0.541  -15.0176  -11.1983   7.2624
 OJW  C9   C   CH1    0  -0.085  -15.1041  -12.5124   6.4894
 OJW  O2   O   O2     0  -0.449  -14.0428  -12.4784   5.5314
 OJW  C10  C   CR6    0   0.532  -13.9590  -13.4433   4.6493
 OJW  N3   N   N      0  -0.458  -14.9933  -14.2221   4.4013
 OJW  C11  C   CR16   0   0.042  -14.8722  -15.1625   3.4670
 OJW  N4   N   N      0  -0.421  -13.8079  -15.4223   2.7370
 OJW  C12  C   CR6    0  -0.011  -12.7680  -14.6376   3.0024
 OJW  C13  C   CR6    0  -0.031  -12.7472  -13.6088   3.9427
 OJW  C14  C   C      0   0.206  -11.4840  -12.9372   4.0161
 OJW  C15  C   C      0  -0.365  -10.5845  -13.4836   3.1444
 OJW  S1   S   S2     0   0.258  -11.2463  -14.7959   2.2030
 OJW  C16  C   CR5    0   0.418   -9.2055  -13.1338   2.9426
 OJW  C17  C   CR15   0  -0.383   -8.2960  -12.3525   3.5878
 OJW  C18  C   CR15   0  -0.428   -7.0663  -12.4616   2.8710
 OJW  C19  C   CR5    0   0.605   -7.3451  -13.3041   1.8571
 OJW  F1   F   F      0  -0.250   -6.6161  -13.7743   0.8767
 OJW  O3   O   O      0  -0.435   -8.6008  -13.7248   1.8674
 OJW  C20  C   C      0  -0.067  -11.1667  -11.8150   4.9215
 OJW  C21  C   C      0   0.132  -10.9816  -10.5123   4.4357
 OJW  C22  C   CH3    0  -0.740  -11.1340  -10.1706   2.9855
 OJW  C23  C   C      0  -0.222  -10.6574   -9.5206   5.3552
 OJW  CL1  CL  CL     0  -0.101  -10.4157   -7.8923   4.8128
 OJW  C24  C   C      0   0.475  -10.5515   -9.7625   6.7287
 OJW  O4   O   O2     0  -0.458  -10.2919   -8.7070   7.5060
 OJW  C25  C   CH2    0  -0.198  -10.2753   -8.8721   8.9181
 OJW  C26  C   CH2    0  -0.298  -10.1112   -7.5278   9.5946
 OJW  N5   N   NT     0  -0.422   -8.7629   -6.9962   9.5905
 OJW  C27  C   CH2    0  -0.287   -8.6003   -5.9913  10.6275
 OJW  C28  C   CH2    0  -0.283   -7.1669   -5.5018  10.6856
 OJW  N6   N   NT     0  -0.408   -6.7610   -4.9518   9.4095
 OJW  C29  C   CH3    0  -0.515   -5.4123   -4.4389   9.4513
 OJW  C30  C   CH2    0  -0.280   -6.9247   -5.9458   8.3699
 OJW  C31  C   CH2    0  -0.293   -8.3560   -6.4431   8.3092
 OJW  C32  C   C1     0  -0.397  -10.7409  -11.0630   7.1850
 OJW  C33  C   C1     0  -0.241  -11.0433  -12.0666   6.2813
 OJW  C34  C   C      0   0.401  -14.9614  -13.7302   7.4370
 OJW  O5   O   OC    -1  -0.590  -15.9723  -13.9565   8.1289
 OJW  O6   O   O      0  -0.575  -13.8751  -14.3293   7.4425
 OJW  C35  C   CR16   0  -0.281  -14.2263   -9.2907   5.8361
 OJW  C36  C   CR16   0  -0.274  -14.4345   -8.2127   4.9840
 OJW  C37  C   CR16   0  -0.254  -15.7313   -7.8385   4.6784
 OJW  C38  C   CR16   0  -0.375  -16.8099   -8.5236   5.2278
 OJW  H1   H   HCH3   0   0.264  -19.6106  -13.9634   6.0379
 OJW  H2   H   HCH3   0   0.256  -18.7532  -12.5737   5.3697
 OJW  H3   H   HCH3   0   0.259  -18.1300  -13.3773   6.8223
 OJW  H4   H   HCR5   0   0.258  -22.0045  -11.8763   9.3596
 OJW  H5   H   HCR5   0   0.265  -20.9471   -9.4988   8.4841
 OJW  H6   H   HCH2   0   0.251  -19.0980  -10.1752   5.2829
 OJW  H7   H   HCH2   0   0.262  -19.1681   -8.9593   6.5631
 OJW  H8   H   HCH2   0   0.260  -15.7309  -11.2519   8.0849
 OJW  H9   H   HCH2   0   0.253  -14.0245  -11.1139   7.7117
 OJW  H10  H   HCH1   0   0.251  -16.0624  -12.5682   5.9685
 OJW  H11  H   HCR6   0   0.262  -15.7466  -15.7789   3.2916
 OJW  H12  H   HCR5   0   0.281   -8.4650  -11.7700   4.4776
 OJW  H13  H   HCR5   0   0.288   -6.1260  -11.9836   3.0874
 OJW  H14  H   HCH3   0   0.255  -11.8248   -9.3375   2.8509
 OJW  H15  H   HCH3   0   0.255  -10.1797   -9.8726   2.5481
 OJW  H16  H   HCH3   0   0.258  -11.5130  -11.0129   2.4131
 OJW  H17  H   HCH2   0   0.238  -11.2221   -9.3144   9.2458
 OJW  H18  H   HCH2   0   0.232   -9.4641   -9.5431   9.2193
 OJW  H19  H   HCH2   0   0.209  -10.8476   -6.8173   9.1834
 OJW  H20  H   HCH2   0   0.248  -10.3970   -7.6913  10.6368
 OJW  H22  H   HCH2   0   0.191   -9.2708   -5.1292  10.4692
 OJW  H23  H   HCH2   0   0.236   -8.8628   -6.4294  11.5933
 OJW  H24  H   HCH2   0   0.186   -6.5136   -6.3368  10.9955
 OJW  H25  H   HCH2   0   0.233   -7.0844   -4.7287  11.4536
 OJW  H27  H   HCH3   0   0.231   -5.3290   -3.6616  10.2127
 OJW  H28  H   HCH3   0   0.189   -4.6607   -5.2118   9.6776
 OJW  H29  H   HCH3   0   0.231   -5.1510   -3.9928   8.4902
 OJW  H30  H   HCH2   0   0.186   -6.2498   -6.8071   8.5219
 OJW  H31  H   HCH2   0   0.233   -6.6637   -5.5025   7.4056
 OJW  H32  H   HCH2   0   0.188   -9.0171   -5.6132   8.0037
 OJW  H33  H   HCH2   0   0.245   -8.4199   -7.2049   7.5348
 OJW  H34  H   H      0   0.289  -10.6636  -11.3054   8.2357
 OJW  H35  H   H      0   0.253  -11.1952  -13.0724   6.6498
 OJW  H37  H   HCR6   0   0.252  -13.2162   -9.5952   6.0765
 OJW  H38  H   HCR6   0   0.238  -13.5906   -7.6785   4.5674
 OJW  H39  H   HCR6   0   0.254  -15.9199   -7.0057   4.0132
 OJW  H40  H   HCR6   0   0.278  -17.8120   -8.2042   4.9758

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
 OJW  F1   C19  single    1.309  0.020  1.309
 OJW  O3   C19  aromatic  1.324  0.020  1.324
 OJW  O3   C16  aromatic  1.368  0.020  1.368
 OJW  C19  C18  aromatic  1.347  0.020  1.347
 OJW  S1   C12  aromatic  1.726  0.020  1.726
 OJW  S1   C15  aromatic  1.745  0.020  1.745
 OJW  N4   C12  aromatic  1.330  0.020  1.330
 OJW  N4   C11  aromatic  1.316  0.020  1.316
 OJW  C12  C13  aromatic  1.394  0.020  1.394
 OJW  C16  C15  single    1.437  0.020  1.437
 OJW  C16  C17  aromatic  1.362  0.020  1.362
 OJW  C18  C17  aromatic  1.428  0.020  1.428
 OJW  C15  C14  aromatic  1.367  0.020  1.367
 OJW  C22  C21  single    1.498  0.020  1.498
 OJW  C11  N3   aromatic  1.331  0.020  1.331
 OJW  C13  C14  aromatic  1.433  0.020  1.433
 OJW  C13  C10  aromatic  1.412  0.020  1.412
 OJW  C14  C20  single    1.476  0.020  1.476
 OJW  N3   C10  aromatic  1.318  0.020  1.318
 OJW  C10  O2   single    1.310  0.020  1.310
 OJW  C21  C20  aromatic  1.403  0.020  1.403
 OJW  C21  C23  aromatic  1.391  0.020  1.391
 OJW  C20  C33  aromatic  1.388  0.020  1.388
 OJW  CL1  C23  single    1.733  0.020  1.733
 OJW  C3   C2   aromatic  1.401  0.020  1.401
 OJW  C3   C4   aromatic  1.378  0.020  1.378
 OJW  C2   N2   aromatic  1.321  0.020  1.321
 OJW  C23  C24  aromatic  1.399  0.020  1.399
 OJW  O2   C9   single    1.430  0.020  1.430
 OJW  C37  C38  aromatic  1.391  0.020  1.391
 OJW  C37  C36  aromatic  1.384  0.020  1.384
 OJW  C38  C6   aromatic  1.392  0.020  1.392
 OJW  C4   C5   single    1.485  0.020  1.485
 OJW  C4   N1   aromatic  1.351  0.020  1.351
 OJW  N2   N1   aromatic  1.328  0.020  1.328
 OJW  C5   O1   single    1.417  0.020  1.417
 OJW  C36  C35  aromatic  1.390  0.020  1.390
 OJW  C33  C32  aromatic  1.384  0.020  1.384
 OJW  N1   C1   single    1.445  0.020  1.445
 OJW  C6   O1   single    1.353  0.020  1.353
 OJW  C6   C7   aromatic  1.403  0.020  1.403
 OJW  C9   C34  single    1.550  0.020  1.550
 OJW  C9   C8   single    1.527  0.020  1.527
 OJW  C35  C7   aromatic  1.387  0.020  1.387
 OJW  C24  C32  aromatic  1.391  0.020  1.391
 OJW  C24  O4   single    1.336  0.020  1.336
 OJW  C7   C8   single    1.502  0.020  1.502
 OJW  O6   C34  deloc     1.240  0.020  1.240
 OJW  C34  O5   deloc     1.246  0.020  1.246
 OJW  C30  C31  single    1.516  0.020  1.516
 OJW  C30  N6   single    1.448  0.020  1.448
 OJW  O4   C25  single    1.422  0.020  1.422
 OJW  C29  N6   single    1.444  0.020  1.444
 OJW  C31  N5   single    1.454  0.020  1.454
 OJW  N6   C28  single    1.448  0.020  1.448
 OJW  C25  C26  single    1.514  0.020  1.514
 OJW  N5   C26  single    1.449  0.020  1.449
 OJW  N5   C27  single    1.453  0.020  1.453
 OJW  C28  C27  single    1.516  0.020  1.516
 OJW  C1   H1   single    0.970  0.020  1.090
 OJW  C1   H2   single    0.970  0.020  1.090
 OJW  C1   H3   single    0.970  0.020  1.090
 OJW  C2   H4   single    0.930  0.020  1.080
 OJW  C3   H5   single    0.930  0.020  1.080
 OJW  C5   H6   single    0.970  0.020  1.090
 OJW  C5   H7   single    0.970  0.020  1.090
 OJW  C8   H8   single    0.970  0.020  1.090
 OJW  C8   H9   single    0.970  0.020  1.090
 OJW  C9   H10  single    0.970  0.020  1.090
 OJW  C11  H11  single    0.930  0.020  1.080
 OJW  C17  H12  single    0.930  0.020  1.080
 OJW  C18  H13  single    0.930  0.020  1.080
 OJW  C22  H14  single    0.970  0.020  1.090
 OJW  C22  H15  single    0.970  0.020  1.090
 OJW  C22  H16  single    0.970  0.020  1.090
 OJW  C25  H17  single    0.970  0.020  1.090
 OJW  C25  H18  single    0.970  0.020  1.090
 OJW  C26  H19  single    0.970  0.020  1.090
 OJW  C26  H20  single    0.970  0.020  1.090
 OJW  C27  H22  single    0.970  0.020  1.090
 OJW  C27  H23  single    0.970  0.020  1.090
 OJW  C28  H24  single    0.970  0.020  1.090
 OJW  C28  H25  single    0.970  0.020  1.090
 OJW  C29  H27  single    0.970  0.020  1.090
 OJW  C29  H28  single    0.970  0.020  1.090
 OJW  C29  H29  single    0.970  0.020  1.090
 OJW  C30  H30  single    0.970  0.020  1.090
 OJW  C30  H31  single    0.970  0.020  1.090
 OJW  C31  H32  single    0.970  0.020  1.090
 OJW  C31  H33  single    0.970  0.020  1.090
 OJW  C32  H34  single    0.930  0.020  1.080
 OJW  C33  H35  single    0.930  0.020  1.080
 OJW  C35  H37  single    0.930  0.020  1.080
 OJW  C36  H38  single    0.930  0.020  1.080
 OJW  C37  H39  single    0.930  0.020  1.080
 OJW  C38  H40  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
 OJW  H3   C1   H2   109.09  3.000
 OJW  H3   C1   H1   109.31  3.000
 OJW  H2   C1   H1   108.53  3.000
 OJW  H3   C1   N1   111.01  3.000
 OJW  H2   C1   N1   110.12  3.000
 OJW  H1   C1   N1   108.73  3.000
 OJW  C4   N1   N2   112.27  3.000
 OJW  N2   N1   C1   119.61  3.000
 OJW  C4   N1   C1   127.97  3.000
 OJW  C2   N2   N1   105.67  3.000
 OJW  H4   C2   C3   128.59  3.000
 OJW  H4   C2   N2   120.27  3.000
 OJW  C3   C2   N2   111.15  3.000
 OJW  H5   C3   C4   126.98  3.000
 OJW  H5   C3   C2   128.53  3.000
 OJW  C4   C3   C2   104.49  3.000
 OJW  C5   C4   C3   129.40  3.000
 OJW  C5   C4   N1   124.18  3.000
 OJW  C3   C4   N1   106.42  3.000
 OJW  H7   C5   H6   107.55  3.000
 OJW  H7   C5   O1   111.38  3.000
 OJW  H6   C5   O1   110.26  3.000
 OJW  H7   C5   C4   108.09  3.000
 OJW  H6   C5   C4   111.41  3.000
 OJW  O1   C5   C4   108.15  3.000
 OJW  C6   O1   C5   119.05  3.000
 OJW  C38  C6   C7   120.42  3.000
 OJW  C7   C6   O1   115.89  3.000
 OJW  C38  C6   O1   123.69  3.000
 OJW  C35  C7   C8   120.55  3.000
 OJW  C8   C7   C6   121.25  3.000
 OJW  C35  C7   C6   118.17  3.000
 OJW  H9   C8   H8   106.74  3.000
 OJW  H9   C8   C9   109.02  3.000
 OJW  H8   C8   C9   107.62  3.000
 OJW  H9   C8   C7   109.52  3.000
 OJW  H8   C8   C7   111.18  3.000
 OJW  C9   C8   C7   112.56  3.000
 OJW  H10  C9   C34  109.41  3.000
 OJW  H10  C9   O2   109.44  3.000
 OJW  C34  C9   O2   111.10  3.000
 OJW  H10  C9   C8   109.58  3.000
 OJW  C34  C9   C8   111.19  3.000
 OJW  O2   C9   C8   106.06  3.000
 OJW  C10  O2   C9   118.75  3.000
 OJW  C13  C10  N3   120.65  3.000
 OJW  N3   C10  O2   120.77  3.000
 OJW  C13  C10  O2   118.55  3.000
 OJW  C11  N3   C10  118.55  3.000
 OJW  H11  C11  N4   116.75  3.000
 OJW  H11  C11  N3   116.22  3.000
 OJW  N4   C11  N3   127.03  3.000
 OJW  C12  N4   C11  113.90  3.000
 OJW  S1   C12  C13  111.53  3.000
 OJW  C13  C12  N4   125.59  3.000
 OJW  S1   C12  N4   122.88  3.000
 OJW  C14  C13  C12  113.18  3.000
 OJW  C14  C13  C10  132.53  3.000
 OJW  C12  C13  C10  114.28  3.000
 OJW  C20  C14  C15  123.62  3.000
 OJW  C20  C14  C13  125.26  3.000
 OJW  C15  C14  C13  111.12  3.000
 OJW  C16  C15  S1   118.11  3.000
 OJW  C16  C15  C14  128.60  3.000
 OJW  S1   C15  C14  113.27  3.000
 OJW  C15  S1   C12   90.89  3.000
 OJW  O3   C16  C17  108.97  3.000
 OJW  C17  C16  C15  135.57  3.000
 OJW  O3   C16  C15  115.43  3.000
 OJW  H12  C17  C18  126.26  3.000
 OJW  H12  C17  C16  126.67  3.000
 OJW  C18  C17  C16  107.07  3.000
 OJW  H13  C18  C19  127.55  3.000
 OJW  H13  C18  C17  128.13  3.000
 OJW  C19  C18  C17  104.32  3.000
 OJW  O3   C19  F1   114.81  3.000
 OJW  O3   C19  C18  112.89  3.000
 OJW  F1   C19  C18  132.29  3.000
 OJW  C19  O3   C16  106.74  3.000
 OJW  C33  C20  C21  119.72  3.000
 OJW  C33  C20  C14  118.82  3.000
 OJW  C21  C20  C14  121.46  3.000
 OJW  C23  C21  C22  120.08  3.000
 OJW  C23  C21  C20  117.65  3.000
 OJW  C22  C21  C20  122.27  3.000
 OJW  H16  C22  H15  107.79  3.000
 OJW  H16  C22  H14  107.83  3.000
 OJW  H15  C22  H14  107.21  3.000
 OJW  H16  C22  C21  111.63  3.000
 OJW  H15  C22  C21  111.18  3.000
 OJW  H14  C22  C21  111.00  3.000
 OJW  C24  C23  CL1  117.34  3.000
 OJW  C24  C23  C21  122.93  3.000
 OJW  CL1  C23  C21  119.71  3.000
 OJW  C32  C24  O4   125.03  3.000
 OJW  O4   C24  C23  116.70  3.000
 OJW  C32  C24  C23  118.26  3.000
 OJW  C25  O4   C24  119.23  3.000
 OJW  H18  C25  H17  108.10  3.000
 OJW  H18  C25  C26  109.93  3.000
 OJW  H17  C25  C26  108.58  3.000
 OJW  H18  C25  O4   110.67  3.000
 OJW  H17  C25  O4   109.51  3.000
 OJW  C26  C25  O4   110.00  3.000
 OJW  H20  C26  H19  106.10  3.000
 OJW  H20  C26  N5   107.51  3.000
 OJW  H19  C26  N5   112.57  3.000
 OJW  H20  C26  C25  105.36  3.000
 OJW  H19  C26  C25  109.46  3.000
 OJW  N5   C26  C25  115.16  3.000
 OJW  C31  N5   C27  109.54  3.000
 OJW  C27  N5   C26  110.84  3.000
 OJW  C31  N5   C26  113.74  3.000
 OJW  H23  C27  H22  107.10  3.000
 OJW  H23  C27  C28  108.83  3.000
 OJW  H22  C27  C28  109.13  3.000
 OJW  H23  C27  N5   109.07  3.000
 OJW  H22  C27  N5   111.71  3.000
 OJW  C28  C27  N5   110.89  3.000
 OJW  H25  C28  H24  107.03  3.000
 OJW  H25  C28  N6   109.24  3.000
 OJW  H24  C28  N6   111.64  3.000
 OJW  H25  C28  C27  109.08  3.000
 OJW  H24  C28  C27  109.02  3.000
 OJW  N6   C28  C27  110.73  3.000
 OJW  C30  N6   C29  111.74  3.000
 OJW  C29  N6   C28  111.80  3.000
 OJW  C30  N6   C28  109.90  3.000
 OJW  H29  C29  H28  107.71  3.000
 OJW  H29  C29  H27  107.76  3.000
 OJW  H28  C29  H27  107.72  3.000
 OJW  H29  C29  N6   110.09  3.000
 OJW  H28  C29  N6   113.21  3.000
 OJW  H27  C29  N6   110.16  3.000
 OJW  H31  C30  H30  106.96  3.000
 OJW  H31  C30  C31  108.85  3.000
 OJW  H30  C30  C31  109.05  3.000
 OJW  H31  C30  N6   109.15  3.000
 OJW  H30  C30  N6   111.56  3.000
 OJW  C31  C30  N6   111.14  3.000
 OJW  H33  C31  H32  107.10  3.000
 OJW  H33  C31  C30  108.27  3.000
 OJW  H32  C31  C30  109.25  3.000
 OJW  H33  C31  N5   110.15  3.000
 OJW  H32  C31  N5   111.24  3.000
 OJW  C30  C31  N5   110.72  3.000
 OJW  H34  C32  C33  119.19  3.000
 OJW  H34  C32  C24  121.24  3.000
 OJW  C33  C32  C24  119.57  3.000
 OJW  H35  C33  C32  118.84  3.000
 OJW  H35  C33  C20  119.31  3.000
 OJW  C32  C33  C20  121.84  3.000
 OJW  O6   C34  O5   128.35  3.000
 OJW  O5   C34  C9   114.06  3.000
 OJW  O6   C34  C9   117.57  3.000
 OJW  H37  C35  C36  119.63  3.000
 OJW  H37  C35  C7   118.38  3.000
 OJW  C36  C35  C7   122.00  3.000
 OJW  H38  C36  C37  120.82  3.000
 OJW  H38  C36  C35  120.13  3.000
 OJW  C37  C36  C35  119.05  3.000
 OJW  H39  C37  C38  119.12  3.000
 OJW  H39  C37  C36  120.46  3.000
 OJW  C38  C37  C36  120.41  3.000
 OJW  H40  C38  C37  118.75  3.000
 OJW  H40  C38  C6   121.30  3.000
 OJW  C37  C38  C6   119.95  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
 OJW  CONST_01  C2   C3   C4   N1      0.00   0.0  0
 OJW  CONST_02  C3   C2   N2   N1      0.00   0.0  0
 OJW  CONST_03  C4   C3   C2   N2      0.00   0.0  0
 OJW  CONST_04  C3   C4   N1   N2      0.00   0.0  0
 OJW  CONST_05  C4   N1   N2   C2      0.00   0.0  0
 OJW  CONST_06  C36  C37  C38  C6      0.00   0.0  0
 OJW  CONST_07  C36  C35  C7   C6      0.00   0.0  0
 OJW  CONST_08  C37  C38  C6   C7      0.00   0.0  0
 OJW  CONST_09  C37  C36  C35  C7      0.00   0.0  0
 OJW  CONST_10  S1   C12  C13  C10   180.00   0.0  0
 OJW  CONST_11  N4   C12  C13  C10     0.00   0.0  0
 OJW  CONST_12  C15  C14  C13  C10   180.00   0.0  0
 OJW  CONST_13  C20  C14  C13  C10     0.00   0.0  0
 OJW  CONST_14  N4   C11  N3   C10     0.00   0.0  0
 OJW  CONST_15  C12  N4   C11  N3      0.00   0.0  0
 OJW  CONST_16  C12  C13  C10  N3      0.00   0.0  0
 OJW  CONST_17  C14  C13  C10  N3    180.00   0.0  0
 OJW  CONST_18  S1   C12  N4   C11   180.00   0.0  0
 OJW  CONST_19  C13  C12  N4   C11     0.00   0.0  0
 OJW  CONST_20  C13  C10  N3   C11     0.00   0.0  0
 OJW  CONST_21  C15  S1   C12  N4    180.00   0.0  0
 OJW  CONST_22  C14  C13  C12  N4    180.00   0.0  0
 OJW  CONST_23  C16  C15  S1   C12   180.00   0.0  0
 OJW  CONST_24  C14  C15  S1   C12     0.00   0.0  0
 OJW  CONST_25  C15  C14  C13  C12     0.00   0.0  0
 OJW  CONST_26  C20  C14  C13  C12   180.00   0.0  0
 OJW  CONST_27  C15  S1   C12  C13     0.00   0.0  0
 OJW  CONST_28  S1   C15  C14  C13     0.00   0.0  0
 OJW  CONST_29  C16  C15  C14  C13   180.00   0.0  0
 OJW  CONST_32  O3   C16  C15  C14   180.00   0.0  0
 OJW  CONST_33  C17  C16  C15  C14     0.00   0.0  0
 OJW  CONST_34  S1   C12  C13  C14     0.00   0.0  0
 OJW  CONST_35  C23  C21  C20  C14   180.00   0.0  0
 OJW  CONST_36  C32  C33  C20  C14   180.00   0.0  0
 OJW  CONST_37  C19  O3   C16  C15   180.00   0.0  0
 OJW  CONST_38  C18  C17  C16  C15   180.00   0.0  0
 OJW  CONST_41  O3   C16  C15  S1      0.00   0.0  0
 OJW  CONST_42  C17  C16  C15  S1    180.00   0.0  0
 OJW  CONST_43  C20  C14  C15  S1    180.00   0.0  0
 OJW  CONST_44  C18  C19  O3   C16     0.00   0.0  0
 OJW  CONST_45  C20  C14  C15  C16     0.00   0.0  0
 OJW  CONST_46  C19  C18  C17  C16     0.00   0.0  0
 OJW  CONST_47  C19  O3   C16  C17     0.00   0.0  0
 OJW  CONST_48  O3   C19  C18  C17     0.00   0.0  0
 OJW  CONST_49  O3   C16  C17  C18     0.00   0.0  0
 OJW  CONST_50  C24  C23  C21  C20     0.00   0.0  0
 OJW  CONST_51  C24  C32  C33  C20     0.00   0.0  0
 OJW  CONST_52  C32  C33  C20  C21     0.00   0.0  0
 OJW  CONST_53  C32  C24  C23  C21     0.00   0.0  0
 OJW  CONST_54  C33  C20  C21  C23     0.00   0.0  0
 OJW  CONST_55  C33  C32  C24  C23     0.00   0.0  0
 OJW  CONST_56  C38  C37  C36  C35     0.00   0.0  0
 OJW  CONST_57  C38  C6   C7   C35     0.00   0.0  0
 OJW  CONST_58  C3   C4   N1   C1    180.00   0.0  0
 OJW  CONST_59  C2   N2   N1   C1    180.00   0.0  0
 OJW  CONST_60  C5   C4   N1   N2    180.00   0.0  0
 OJW  CONST_61  C5   C4   C3   C2    180.00   0.0  0
 OJW  CONST_62  C37  C38  C6   O1    180.00   0.0  0
 OJW  CONST_63  C35  C7   C6   O1    180.00   0.0  0
 OJW  CONST_64  C38  C6   C7   C8    180.00   0.0  0
 OJW  CONST_65  C36  C35  C7   C8    180.00   0.0  0
 OJW  CONST_66  C12  C13  C10  O2    180.00   0.0  0
 OJW  CONST_67  C14  C13  C10  O2      0.00   0.0  0
 OJW  CONST_68  C11  N3   C10  O2    180.00   0.0  0
 OJW  CONST_69  C22  C21  C20  C14     0.00   0.0  0
 OJW  CONST_70  F1   C19  O3   C16   180.00   0.0  0
 OJW  CONST_71  F1   C19  C18  C17   180.00   0.0  0
 OJW  CONST_72  CL1  C23  C21  C20   180.00   0.0  0
 OJW  CONST_73  O4   C24  C23  C21   180.00   0.0  0
 OJW  CONST_74  C33  C20  C21  C22   180.00   0.0  0
 OJW  CONST_75  C24  C23  C21  C22   180.00   0.0  0
 OJW  CONST_76  C32  C24  C23  CL1   180.00   0.0  0
 OJW  CONST_77  C33  C32  C24  O4    180.00   0.0  0
 OJW  CONST_78  H5   C3   C4   N1    180.00   0.0  0
 OJW  CONST_79  H4   C2   N2   N1    180.00   0.0  0
 OJW  CONST_80  H39  C37  C38  C6    180.00   0.0  0
 OJW  CONST_81  H37  C35  C7   C6    180.00   0.0  0
 OJW  CONST_82  H40  C38  C6   C7    180.00   0.0  0
 OJW  CONST_83  H38  C36  C35  C7    180.00   0.0  0
 OJW  CONST_84  H11  C11  N3   C10   180.00   0.0  0
 OJW  CONST_85  H35  C33  C20  C14     0.00   0.0  0
 OJW  CONST_86  H12  C17  C16  C15     0.00   0.0  0
 OJW  CONST_87  H13  C18  C17  C16   180.00   0.0  0
 OJW  CONST_88  H34  C32  C33  C20   180.00   0.0  0
 OJW  Var_01    N6   C30  C31  N5    -57.59  30.0  1
 OJW  Var_02    N6   C28  C27  N5     58.14  30.0  1
 OJW  Var_03    C30  C31  N5   C27    57.06  30.0  1
 OJW  Var_04    C30  N6   C28  C27   -57.17  30.0  1
 OJW  Var_05    C31  C30  N6   C28    57.07  30.0  1
 OJW  Var_06    C31  N5   C27  C28   -57.50  30.0  1
 OJW  Var_07    O1   C5   C4   N1    -64.84  30.0  2
 OJW  Var_08    C38  C6   O1   C5      4.77  30.0  2
 OJW  Var_09    C9   C8   C7   C6     81.69  30.0  2
 OJW  Var_10    C13  C10  O2   C9   -163.68  30.0  1
 OJW  Var_11    C32  C24  O4   C25    -3.82  30.0  1
 OJW  Var_12    H1   C1   N1   N2     34.69  30.0  2
 OJW  Var_13    H14  C22  C21  C20   127.21  30.0  2
 OJW  Var_14    H27  C29  N6   C28   -58.84  30.0  3
 OJW  Var_15    C26  C25  O4   C24  -173.90  30.0  3
 OJW  Var_16    N5   C26  C25  O4    -77.78  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
 OJW  chir_01  C9  O2  C34  C8  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
 OJW  plan-1  C1   0.020
 OJW  plan-1  N1   0.020
 OJW  plan-1  N2   0.020
 OJW  plan-1  C2   0.020
 OJW  plan-1  C3   0.020
 OJW  plan-1  C4   0.020
 OJW  plan-1  C5   0.020
 OJW  plan-1  H4   0.020
 OJW  plan-1  H5   0.020
 OJW  plan-2  C15  0.020
 OJW  plan-2  C16  0.020
 OJW  plan-2  C17  0.020
 OJW  plan-2  C18  0.020
 OJW  plan-2  C19  0.020
 OJW  plan-2  F1   0.020
 OJW  plan-2  O3   0.020
 OJW  plan-2  H12  0.020
 OJW  plan-2  H13  0.020
 OJW  plan-3  C14  0.020
 OJW  plan-3  C20  0.020
 OJW  plan-3  C21  0.020
 OJW  plan-3  C22  0.020
 OJW  plan-3  C23  0.020
 OJW  plan-3  CL1  0.020
 OJW  plan-3  C24  0.020
 OJW  plan-3  O4   0.020
 OJW  plan-3  C32  0.020
 OJW  plan-3  C33  0.020
 OJW  plan-3  H34  0.020
 OJW  plan-3  H35  0.020
 OJW  plan-4  O1   0.020
 OJW  plan-4  C6   0.020
 OJW  plan-4  C7   0.020
 OJW  plan-4  C8   0.020
 OJW  plan-4  C35  0.020
 OJW  plan-4  C36  0.020
 OJW  plan-4  C37  0.020
 OJW  plan-4  C38  0.020
 OJW  plan-4  H37  0.020
 OJW  plan-4  H38  0.020
 OJW  plan-4  H39  0.020
 OJW  plan-4  H40  0.020
 OJW  plan-5  O2   0.020
 OJW  plan-5  C10  0.020
 OJW  plan-5  N3   0.020
 OJW  plan-5  C11  0.020
 OJW  plan-5  N4   0.020
 OJW  plan-5  C12  0.020
 OJW  plan-5  C13  0.020
 OJW  plan-5  C14  0.020
 OJW  plan-5  C15  0.020
 OJW  plan-5  S1   0.020
 OJW  plan-5  C16  0.020
 OJW  plan-5  C20  0.020
 OJW  plan-5  H11  0.020
 OJW  plan-6  C9   0.020
 OJW  plan-6  C34  0.020
 OJW  plan-6  O5   0.020
 OJW  plan-6  O6   0.020

