# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 06:55:36 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: (2~{R})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1c4cc(N5CCN(C)CC5)c(O)c(Cl)c4C
#
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
 JL5  JL5  '(2~{R})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid'  ligand  70  39  .  2022-07-25  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_JL5
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
 JL5  C4   C   CR6   0   0.515   1.7787   1.0510   1.7089
 JL5  C8   C   CR56  0  -0.015   1.5542   2.1571   0.8707
 JL5  N3   N   N     0  -0.416   2.8513   3.4668   2.4449
 JL5  C2   C   CR16  0   0.050   2.9663   2.3584   3.1415
 JL5  N1   N   N     0  -0.465   2.4605   1.1651   2.8262
 JL5  C6   C   CR5   0  -0.247   0.8797   3.6149  -0.7926
 JL5  C12  C   CH1   0  -0.060   1.3777  -1.1948   2.2666
 JL5  C13  C   CH2   0  -0.565   0.9614  -2.4661   1.5260
 JL5  C14  C   C     0   0.521   0.4423  -0.9219   3.4335
 JL5  C7   C   CR5   0   0.184   0.8270   2.3269  -0.3561
 JL5  C9   C   CR56  0  -0.012   2.1382   3.3393   1.3289
 JL5  C10  C   CH2   0  -0.512   0.1671   4.2223  -1.9570
 JL5  C34  C   CH2   0  -0.293  -4.0645   0.4026   0.1350
 JL5  C35  C   CH2   0  -0.283  -5.3843  -0.2521   0.4914
 JL5  N36  N   NT    0  -0.413  -5.1787  -1.3323   1.4347
 JL5  C39  C   CH3   0  -0.519  -6.4283  -1.9244   1.8515
 JL5  C37  C   CH2   0  -0.279  -4.2695  -2.3203   0.8928
 JL5  C38  C   CH2   0  -0.309  -2.9409  -1.6864   0.5305
 JL5  N32  N   NT    0  -0.544  -3.1601  -0.5963  -0.4162
 JL5  C26  C   CR6   0   0.174  -1.9677  -0.0855  -0.9857
 JL5  C28  C   CR16  0  -0.289  -1.1273   0.8316  -0.3889
 JL5  C25  C   CR6   0   0.405  -1.6634  -0.5629  -2.2661
 JL5  O30  O   OH1   0  -0.600  -2.4911  -1.4188  -2.8698
 JL5  C27  C   CR6   0  -0.230  -0.4997  -0.1318  -2.8861
 JL5  CL   CL  CL    0  -0.104  -0.1471  -0.7743  -4.4575
 JL5  C24  C   CR6   0   0.102   0.3732   0.7790  -2.2872
 JL5  C29  C   CH3   0  -0.745   1.6345   1.1774  -2.9921
 JL5  C23  C   CR6   0  -0.015   0.0255   1.2835  -1.0295
 JL5  C22  C   CH3   0  -0.649  -1.1987   4.7808  -1.5569
 JL5  S5   S   S2    0   0.237   1.8126   4.6471   0.2533
 JL5  O11  O   O2    0  -0.445   1.2940  -0.1259   1.3466
 JL5  O16  O   O     0  -0.419  -0.4436  -0.1099   3.4134
 JL5  O15  O   OH1   0  -0.586   0.7095  -1.7250   4.4489
 JL5  C17  C   CR6   0   0.142   1.8740  -2.7542   0.3673
 JL5  C18  C   CR16  0  -0.281   1.5251  -2.3712  -0.9230
 JL5  C21  C   CR16  0  -0.243   2.3733  -2.6250  -1.9925
 JL5  C19  C   CR16  0  -0.269   3.5902  -3.2596  -1.7807
 JL5  C20  C   CR16  0  -0.240   3.9502  -3.6413  -0.4941
 JL5  C33  C   CR16  0  -0.308   3.0961  -3.3907   0.5710
 JL5  H1   H   HCR6  0   0.269   3.5271   2.4123   4.0668
 JL5  H2   H   HCH1  0   0.294   2.3978  -1.3090   2.6430
 JL5  H3   H   HCH2  0   0.285   0.9853  -3.2933   2.2372
 JL5  H4   H   HCH2  0   0.275  -0.0709  -2.3671   1.1836
 JL5  H5   H   HCH2  0   0.258   0.7777   5.0118  -2.3997
 JL5  H6   H   HCH2  0   0.263   0.0394   3.4646  -2.7306
 JL5  H8   H   HCH2  0   0.211  -3.6470   0.8792   1.0336
 JL5  H9   H   HCH2  0   0.241  -6.0403   0.4959   0.9430
 JL5  H10  H   HCH2  0   0.194  -5.8761  -0.6014  -0.4336
 JL5  H12  H   HCH3  0   0.193  -6.9915  -2.3823   1.0234
 JL5  H13  H   HCH3  0   0.234  -6.2436  -2.6996   2.5965
 JL5  H14  H   HCH3  0   0.234  -7.0662  -1.1662   2.3082
 JL5  H15  H   HCH2  0   0.243  -4.1023  -3.1002   1.6394
 JL5  H16  H   HCH2  0   0.193  -4.6853  -2.8129  -0.0043
 JL5  H17  H   HCH2  0   0.219  -2.4347  -1.3279   1.4393
 JL5  H18  H   HCH2  0   0.249  -2.2980  -2.4385   0.0694
 JL5  H19  H   HCR6  0   0.252  -1.3696   1.2170   0.5942
 JL5  H20  H   HOH1  0   0.463  -3.2631  -1.4890  -2.2748
 JL5  H21  H   HCH3  0   0.254   1.4213   1.7246  -3.9121
 JL5  H22  H   HCH3  0   0.258   2.2608   1.8066  -2.3651
 JL5  H23  H   HCH3  0   0.256   2.2190   0.3004  -3.2732
 JL5  H24  H   HCH3  0   0.241  -1.7068   5.2046  -2.4227
 JL5  H25  H   HCH3  0   0.230  -1.8320   3.9948  -1.1447
 JL5  H26  H   HCH3  0   0.229  -1.1027   5.5645  -0.8054
 JL5  H27  H   HOH1  0   0.489   0.0796  -1.5795   5.1717
 JL5  H28  H   HCR6  0   0.244   0.5826  -1.8674  -1.0937
 JL5  H29  H   HCR6  0   0.240   2.0794  -2.3307  -2.9922
 JL5  H30  H   HCR6  0   0.255   4.2522  -3.4593  -2.6134
 JL5  H31  H   HCR6  0   0.255   4.8942  -4.1415  -0.3196
 JL5  H32  H   HCR6  0   0.251   3.3817  -3.6979   1.5708
 JL5  H7   H   HCH2  0   0.252  -4.2269   1.1831  -0.6093

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
 JL5  N3   C2   aromatic  1.314  0.020  1.314
 JL5  N3   C9   aromatic  1.330  0.020  1.330
 JL5  S5   C9   aromatic  1.724  0.020  1.724
 JL5  S5   C6   aromatic  1.741  0.020  1.741
 JL5  C22  C10  single    1.529  0.020  1.529
 JL5  C2   N1   aromatic  1.334  0.020  1.334
 JL5  C9   C8   aromatic  1.396  0.020  1.396
 JL5  C6   C10  single    1.494  0.020  1.494
 JL5  C6   C7   aromatic  1.361  0.020  1.361
 JL5  N1   C4   aromatic  1.314  0.020  1.314
 JL5  C8   C7   aromatic  1.436  0.020  1.436
 JL5  C8   C4   aromatic  1.406  0.020  1.406
 JL5  C7   C23  single    1.478  0.020  1.478
 JL5  C4   O11  single    1.323  0.020  1.323
 JL5  O16  C14  double    1.202  0.020  1.202
 JL5  C14  O15  single    1.322  0.020  1.322
 JL5  C14  C12  single    1.520  0.020  1.520
 JL5  C23  C28  aromatic  1.394  0.020  1.394
 JL5  C23  C24  aromatic  1.399  0.020  1.399
 JL5  O11  C12  single    1.413  0.020  1.413
 JL5  C28  C26  aromatic  1.380  0.020  1.380
 JL5  C12  C13  single    1.529  0.020  1.529
 JL5  C34  C35  single    1.516  0.020  1.516
 JL5  C34  N32  single    1.456  0.020  1.456
 JL5  C29  C24  single    1.499  0.020  1.499
 JL5  C35  N36  single    1.449  0.020  1.449
 JL5  C24  C27  aromatic  1.396  0.020  1.396
 JL5  N36  C39  single    1.444  0.020  1.444
 JL5  N36  C37  single    1.448  0.020  1.448
 JL5  C26  N32  single    1.417  0.020  1.417
 JL5  C26  C25  aromatic  1.400  0.020  1.400
 JL5  N32  C38  single    1.460  0.020  1.460
 JL5  C13  C17  single    1.503  0.020  1.503
 JL5  C27  C25  aromatic  1.387  0.020  1.387
 JL5  C27  CL   single    1.734  0.020  1.734
 JL5  C25  O30  single    1.335  0.020  1.335
 JL5  C38  C37  single    1.516  0.020  1.516
 JL5  C17  C33  aromatic  1.393  0.020  1.393
 JL5  C17  C18  aromatic  1.390  0.020  1.390
 JL5  C33  C20  aromatic  1.388  0.020  1.388
 JL5  C18  C21  aromatic  1.388  0.020  1.388
 JL5  C20  C19  aromatic  1.389  0.020  1.389
 JL5  C21  C19  aromatic  1.389  0.020  1.389
 JL5  C2   H1   single    0.930  0.020  1.080
 JL5  C12  H2   single    0.970  0.020  1.090
 JL5  C13  H3   single    0.970  0.020  1.090
 JL5  C13  H4   single    0.970  0.020  1.090
 JL5  C10  H5   single    0.970  0.020  1.090
 JL5  C10  H6   single    0.970  0.020  1.090
 JL5  C34  H7   single    0.970  0.020  1.090
 JL5  C34  H8   single    0.970  0.020  1.090
 JL5  C35  H9   single    0.970  0.020  1.090
 JL5  C35  H10  single    0.970  0.020  1.090
 JL5  C39  H12  single    0.970  0.020  1.090
 JL5  C39  H13  single    0.970  0.020  1.090
 JL5  C39  H14  single    0.970  0.020  1.090
 JL5  C37  H15  single    0.970  0.020  1.090
 JL5  C37  H16  single    0.970  0.020  1.090
 JL5  C38  H17  single    0.970  0.020  1.090
 JL5  C38  H18  single    0.970  0.020  1.090
 JL5  C28  H19  single    0.930  0.020  1.080
 JL5  O30  H20  single    0.850  0.020  0.980
 JL5  C29  H21  single    0.970  0.020  1.090
 JL5  C29  H22  single    0.970  0.020  1.090
 JL5  C29  H23  single    0.970  0.020  1.090
 JL5  C22  H24  single    0.970  0.020  1.090
 JL5  C22  H25  single    0.970  0.020  1.090
 JL5  C22  H26  single    0.970  0.020  1.090
 JL5  O15  H27  single    0.850  0.020  0.980
 JL5  C18  H28  single    0.930  0.020  1.080
 JL5  C21  H29  single    0.930  0.020  1.080
 JL5  C19  H30  single    0.930  0.020  1.080
 JL5  C20  H31  single    0.930  0.020  1.080
 JL5  C33  H32  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
 JL5  O11  C4   N1   120.01  3.000
 JL5  O11  C4   C8   118.55  3.000
 JL5  N1   C4   C8   121.44  3.000
 JL5  C9   C8   C7   113.09  3.000
 JL5  C7   C8   C4   133.09  3.000
 JL5  C9   C8   C4   113.82  3.000
 JL5  C9   N3   C2   114.25  3.000
 JL5  H1   C2   N1   116.27  3.000
 JL5  H1   C2   N3   117.14  3.000
 JL5  N1   C2   N3   126.59  3.000
 JL5  C2   N1   C4   118.39  3.000
 JL5  S5   C6   C10  118.87  3.000
 JL5  C10  C6   C7   128.03  3.000
 JL5  S5   C6   C7   112.91  3.000
 JL5  H2   C12  O11  111.01  3.000
 JL5  H2   C12  C14  109.18  3.000
 JL5  O11  C12  C14  109.13  3.000
 JL5  H2   C12  C13  109.50  3.000
 JL5  O11  C12  C13  107.31  3.000
 JL5  C14  C12  C13  110.70  3.000
 JL5  H4   C13  H3   107.08  3.000
 JL5  H4   C13  C17  110.47  3.000
 JL5  H3   C13  C17  110.12  3.000
 JL5  H4   C13  C12  109.50  3.000
 JL5  H3   C13  C12  107.98  3.000
 JL5  C17  C13  C12  111.56  3.000
 JL5  O15  C14  O16  124.90  3.000
 JL5  O15  C14  C12  110.87  3.000
 JL5  O16  C14  C12  124.19  3.000
 JL5  C23  C7   C6   122.89  3.000
 JL5  C23  C7   C8   125.48  3.000
 JL5  C6   C7   C8   111.48  3.000
 JL5  S5   C9   N3   123.49  3.000
 JL5  S5   C9   C8   111.01  3.000
 JL5  N3   C9   C8   125.50  3.000
 JL5  H6   C10  H5   106.28  3.000
 JL5  H6   C10  C22  109.57  3.000
 JL5  H5   C10  C22  109.97  3.000
 JL5  H6   C10  C6   109.05  3.000
 JL5  H5   C10  C6   110.07  3.000
 JL5  C22  C10  C6   111.75  3.000
 JL5  H8   C34  H7   107.70  3.000
 JL5  H8   C34  N32  111.77  3.000
 JL5  H7   C34  N32  108.98  3.000
 JL5  H8   C34  C35  109.01  3.000
 JL5  H7   C34  C35  109.87  3.000
 JL5  N32  C34  C35  109.48  3.000
 JL5  H10  C35  H9   107.18  3.000
 JL5  H10  C35  N36  111.89  3.000
 JL5  H9   C35  N36  109.05  3.000
 JL5  H10  C35  C34  109.11  3.000
 JL5  H9   C35  C34  108.92  3.000
 JL5  N36  C35  C34  110.58  3.000
 JL5  C37  N36  C39  111.81  3.000
 JL5  C37  N36  C35  110.75  3.000
 JL5  C39  N36  C35  111.76  3.000
 JL5  H14  C39  H13  107.87  3.000
 JL5  H14  C39  H12  107.75  3.000
 JL5  H13  C39  H12  107.74  3.000
 JL5  H14  C39  N36  109.99  3.000
 JL5  H13  C39  N36  109.99  3.000
 JL5  H12  C39  N36  113.32  3.000
 JL5  H16  C37  H15  107.11  3.000
 JL5  H16  C37  C38  108.80  3.000
 JL5  H15  C37  C38  109.13  3.000
 JL5  H16  C37  N36  111.82  3.000
 JL5  H15  C37  N36  109.12  3.000
 JL5  C38  C37  N36  110.75  3.000
 JL5  H18  C38  H17  107.60  3.000
 JL5  H18  C38  N32  109.20  3.000
 JL5  H17  C38  N32  111.18  3.000
 JL5  H18  C38  C37  109.20  3.000
 JL5  H17  C38  C37  110.00  3.000
 JL5  N32  C38  C37  109.61  3.000
 JL5  C26  N32  C38  113.79  3.000
 JL5  C38  N32  C34  111.10  3.000
 JL5  C26  N32  C34  115.32  3.000
 JL5  C25  C26  C28  119.33  3.000
 JL5  C25  C26  N32  115.32  3.000
 JL5  C28  C26  N32  125.34  3.000
 JL5  H19  C28  C23  119.12  3.000
 JL5  H19  C28  C26  119.52  3.000
 JL5  C23  C28  C26  121.36  3.000
 JL5  C27  C25  O30  121.15  3.000
 JL5  O30  C25  C26  119.83  3.000
 JL5  C27  C25  C26  119.02  3.000
 JL5  H20  O30  C25  105.10  3.000
 JL5  C24  C27  CL   120.22  3.000
 JL5  CL   C27  C25  117.42  3.000
 JL5  C24  C27  C25  122.36  3.000
 JL5  C23  C24  C29  122.42  3.000
 JL5  C29  C24  C27  119.84  3.000
 JL5  C23  C24  C27  117.74  3.000
 JL5  H23  C29  H22  107.78  3.000
 JL5  H23  C29  H21  106.89  3.000
 JL5  H22  C29  H21  107.98  3.000
 JL5  H23  C29  C24  111.00  3.000
 JL5  H22  C29  C24  111.56  3.000
 JL5  H21  C29  C24  111.43  3.000
 JL5  C24  C23  C28  120.11  3.000
 JL5  C24  C23  C7   121.96  3.000
 JL5  C28  C23  C7   117.90  3.000
 JL5  H26  C22  H25  107.99  3.000
 JL5  H26  C22  H24  108.01  3.000
 JL5  H25  C22  H24  108.05  3.000
 JL5  H26  C22  C10  111.37  3.000
 JL5  H25  C22  C10  110.76  3.000
 JL5  H24  C22  C10  110.53  3.000
 JL5  C9   S5   C6    91.50  3.000
 JL5  C12  O11  C4   118.22  3.000
 JL5  H27  O15  C14  110.49  3.000
 JL5  C33  C17  C18  118.80  3.000
 JL5  C18  C17  C13  120.68  3.000
 JL5  C33  C17  C13  120.51  3.000
 JL5  H28  C18  C21  119.71  3.000
 JL5  H28  C18  C17  119.55  3.000
 JL5  C21  C18  C17  120.74  3.000
 JL5  H29  C21  C19  120.20  3.000
 JL5  H29  C21  C18  119.71  3.000
 JL5  C19  C21  C18  120.09  3.000
 JL5  H30  C19  C20  120.21  3.000
 JL5  H30  C19  C21  120.19  3.000
 JL5  C20  C19  C21  119.60  3.000
 JL5  H31  C20  C33  119.76  3.000
 JL5  H31  C20  C19  120.15  3.000
 JL5  C33  C20  C19  120.10  3.000
 JL5  H32  C33  C20  119.62  3.000
 JL5  H32  C33  C17  119.70  3.000
 JL5  C20  C33  C17  120.67  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
 JL5  CONST_01  N3   C2   N1   C4      0.00   0.0  0
 JL5  CONST_02  N3   C9   C8   C4      0.00   0.0  0
 JL5  CONST_03  S5   C9   C8   C4    180.00   0.0  0
 JL5  CONST_04  C6   C7   C8   C4    180.00   0.0  0
 JL5  CONST_05  C23  C7   C8   C4      0.00   0.0  0
 JL5  CONST_06  C2   N3   C9   C8      0.00   0.0  0
 JL5  CONST_07  C6   S5   C9   C8      0.00   0.0  0
 JL5  CONST_08  S5   C6   C7   C8      0.00   0.0  0
 JL5  CONST_11  C2   N1   C4   C8      0.00   0.0  0
 JL5  CONST_12  C6   S5   C9   N3    180.00   0.0  0
 JL5  CONST_13  C7   C8   C9   N3    180.00   0.0  0
 JL5  CONST_14  S5   C9   N3   C2    180.00   0.0  0
 JL5  CONST_15  C9   N3   C2   N1      0.00   0.0  0
 JL5  CONST_16  C9   C8   C4   N1      0.00   0.0  0
 JL5  CONST_17  C7   C8   C4   N1    180.00   0.0  0
 JL5  CONST_18  C9   C8   C7   C6      0.00   0.0  0
 JL5  CONST_21  C9   S5   C6   C7      0.00   0.0  0
 JL5  CONST_22  S5   C9   C8   C7      0.00   0.0  0
 JL5  CONST_23  C26  C28  C23  C7    180.00   0.0  0
 JL5  CONST_24  C27  C24  C23  C7    180.00   0.0  0
 JL5  CONST_25  C23  C7   C8   C9    180.00   0.0  0
 JL5  CONST_26  C24  C23  C28  C26     0.00   0.0  0
 JL5  CONST_27  C24  C27  C25  C26     0.00   0.0  0
 JL5  CONST_28  C27  C24  C23  C28     0.00   0.0  0
 JL5  CONST_29  C27  C25  C26  C28     0.00   0.0  0
 JL5  CONST_30  C23  C28  C26  C25     0.00   0.0  0
 JL5  CONST_31  C23  C24  C27  C25     0.00   0.0  0
 JL5  CONST_32  S5   C6   C7   C23   180.00   0.0  0
 JL5  CONST_33  C19  C20  C33  C17     0.00   0.0  0
 JL5  CONST_34  C19  C21  C18  C17     0.00   0.0  0
 JL5  CONST_35  C20  C33  C17  C18     0.00   0.0  0
 JL5  CONST_36  C20  C19  C21  C18     0.00   0.0  0
 JL5  CONST_37  C33  C17  C18  C21     0.00   0.0  0
 JL5  CONST_38  C33  C20  C19  C21     0.00   0.0  0
 JL5  CONST_39  C23  C28  C26  N32   180.00   0.0  0
 JL5  CONST_40  C27  C25  C26  N32   180.00   0.0  0
 JL5  CONST_41  C10  C6   C7   C8    180.00   0.0  0
 JL5  CONST_42  O11  C4   N1   C2    180.00   0.0  0
 JL5  CONST_43  C20  C33  C17  C13   180.00   0.0  0
 JL5  CONST_44  C21  C18  C17  C13   180.00   0.0  0
 JL5  CONST_45  O11  C4   C8   C7      0.00   0.0  0
 JL5  CONST_46  C29  C24  C23  C7      0.00   0.0  0
 JL5  CONST_47  C10  C6   S5   C9    180.00   0.0  0
 JL5  CONST_48  O11  C4   C8   C9    180.00   0.0  0
 JL5  CONST_49  C23  C7   C6   C10     0.00   0.0  0
 JL5  CONST_50  O30  C25  C26  N32     0.00   0.0  0
 JL5  CONST_51  CL   C27  C25  C26   180.00   0.0  0
 JL5  CONST_52  C29  C24  C23  C28   180.00   0.0  0
 JL5  CONST_53  O30  C25  C26  C28   180.00   0.0  0
 JL5  CONST_54  C29  C24  C27  C25   180.00   0.0  0
 JL5  CONST_55  C24  C27  C25  O30   180.00   0.0  0
 JL5  CONST_56  C23  C24  C27  CL    180.00   0.0  0
 JL5  CONST_57  H1   C2   N1   C4    180.00   0.0  0
 JL5  CONST_58  H19  C28  C23  C7      0.00   0.0  0
 JL5  CONST_59  H31  C20  C33  C17   180.00   0.0  0
 JL5  CONST_60  H29  C21  C18  C17   180.00   0.0  0
 JL5  CONST_61  H32  C33  C17  C18   180.00   0.0  0
 JL5  CONST_62  H30  C19  C21  C18   180.00   0.0  0
 JL5  CONST_63  H28  C18  C21  C19   180.00   0.0  0
 JL5  CONST_64  H27  O15  C14  C12   180.00   0.0  0
 JL5  Var_01    C37  N36  C35  C34   -57.95  30.0  1
 JL5  Var_02    C28  C26  N32  C34    48.48  30.0  1
 JL5  Var_03    C37  C38  N32  C34    57.77  30.0  1
 JL5  Var_04    C26  N32  C34  C35   170.49  30.0  1
 JL5  Var_05    C38  C37  N36  C35    57.60  30.0  1
 JL5  Var_06    N32  C34  C35  N36    57.78  30.0  1
 JL5  Var_07    N32  C38  C37  N36   -56.99  30.0  1
 JL5  Var_08    C33  C17  C13  C12    81.65  30.0  2
 JL5  Var_09    C22  C10  C6   C7     89.91  30.0  2
 JL5  Var_10    H12  C39  N36  C35    62.11  30.0  3
 JL5  Var_11    H21  C29  C24  C27    65.22  30.0  2
 JL5  Var_12    H24  C22  C10  C6   -179.14  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
 JL5  chir_01  C12  C14  O11  C13  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
 JL5  plan-1  C7   0.020
 JL5  plan-1  N32  0.020
 JL5  plan-1  C26  0.020
 JL5  plan-1  C28  0.020
 JL5  plan-1  C25  0.020
 JL5  plan-1  O30  0.020
 JL5  plan-1  C27  0.020
 JL5  plan-1  CL   0.020
 JL5  plan-1  C24  0.020
 JL5  plan-1  C29  0.020
 JL5  plan-1  C23  0.020
 JL5  plan-1  H19  0.020
 JL5  plan-2  C13  0.020
 JL5  plan-2  C17  0.020
 JL5  plan-2  C18  0.020
 JL5  plan-2  C21  0.020
 JL5  plan-2  C19  0.020
 JL5  plan-2  C20  0.020
 JL5  plan-2  C33  0.020
 JL5  plan-2  H28  0.020
 JL5  plan-2  H29  0.020
 JL5  plan-2  H30  0.020
 JL5  plan-2  H31  0.020
 JL5  plan-2  H32  0.020
 JL5  plan-3  C4   0.020
 JL5  plan-3  C8   0.020
 JL5  plan-3  N3   0.020
 JL5  plan-3  C2   0.020
 JL5  plan-3  N1   0.020
 JL5  plan-3  C6   0.020
 JL5  plan-3  C7   0.020
 JL5  plan-3  C9   0.020
 JL5  plan-3  C10  0.020
 JL5  plan-3  C23  0.020
 JL5  plan-3  S5   0.020
 JL5  plan-3  O11  0.020
 JL5  plan-3  H1   0.020
 JL5  plan-4  C12  0.020
 JL5  plan-4  C14  0.020
 JL5  plan-4  O16  0.020
 JL5  plan-4  O15  0.020
 JL5  plan-4  H27  0.020

