# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 15:51:54 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  69  39  .  2022-07-25  2022-07-26
;
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   C      0   0.533   1.8029   1.0406   1.6944
 JL5  C8   C   CR5    0  -0.031   1.5783   2.1577   0.8634
 JL5  N3   N   N      0  -0.426   2.8765   3.4697   2.4323
 JL5  C2   C   C1     0   0.038   3.0001   2.3537   3.1187
 JL5  N1   N   N      0  -0.462   2.5017   1.1592   2.8068
 JL5  C6   C   CR5    0  -0.250   0.8912   3.6117  -0.8009
 JL5  C12  C   CH1    0  -0.074   1.2856  -1.1835   2.2636
 JL5  C13  C   CH2    0  -0.565   0.9183  -2.4452   1.4895
 JL5  C14  C   C      0   0.405   0.2432  -0.8908   3.3685
 JL5  C7   C   CR5    0   0.180   0.8473   2.3242  -0.3618
 JL5  C9   C   CR5    0  -0.019   2.1577   3.3399   1.3190
 JL5  C10  C   CH2    0  -0.511   0.1718   4.2166  -1.9629
 JL5  C34  C   CH2    0  -0.292  -4.0299   0.3824   0.1428
 JL5  C35  C   CH2    0  -0.283  -5.3453  -0.2721   0.5149
 JL5  N36  N   NT     0  -0.413  -5.1320  -1.3337   1.4772
 JL5  C39  C   CH3    0  -0.519  -6.3775  -1.9263   1.9050
 JL5  C37  C   CH2    0  -0.278  -4.2157  -2.3252   0.9528
 JL5  C38  C   CH2    0  -0.314  -2.8919  -1.6893   0.5766
 JL5  N32  N   NT     0  -0.547  -3.1215  -0.6217  -0.3934
 JL5  C26  C   CR6    0   0.169  -1.9332  -0.1063  -0.9702
 JL5  C28  C   CR16   0  -0.277  -1.0867   0.8041  -0.3729
 JL5  C25  C   CR6    0   0.400  -1.6437  -0.5736  -2.2573
 JL5  O30  O   OH1    0  -0.602  -2.4770  -1.4303  -2.8536
 JL5  C27  C   CR6    0  -0.231  -0.4892  -0.1344  -2.8883
 JL5  CL   CL  CL     0  -0.108  -0.1436  -0.7770  -4.4622
 JL5  C24  C   CR6    0   0.099   0.3823   0.7826  -2.2963
 JL5  C29  C   CH3    0  -0.745   1.6327   1.1929  -3.0142
 JL5  C23  C   CR6    0  -0.013   0.0488   1.2757  -1.0303
 JL5  C22  C   CH3    0  -0.648  -1.1947   4.7713  -1.5602
 JL5  S5   S   S2     0   0.220   1.8212   4.6485   0.2443
 JL5  O11  O   O2     0  -0.442   1.3402  -0.1240   1.3119
 JL5  O16  O   O      0  -0.569  -0.4961   0.0932   3.2180
 JL5  O15  O   OC    -1  -0.612   0.2464  -1.7188   4.2998
 JL5  C17  C   CR6    0   0.151   1.8816  -2.7473   0.3780
 JL5  C18  C   CR16   0  -0.284   1.6047  -2.3527  -0.9273
 JL5  C21  C   CR16   0  -0.246   2.5001  -2.6103  -1.9564
 JL5  C19  C   CR16   0  -0.274   3.6973  -3.2629  -1.6913
 JL5  C20  C   CR16   0  -0.241   3.9876  -3.6571  -0.3909
 JL5  C33  C   CR16   0  -0.315   3.0851  -3.4015   0.6331
 JL5  H1   H   H      0   0.260   3.5708   2.4080   4.0390
 JL5  H2   H   HCH1   0   0.238   2.2697  -1.3192   2.7215
 JL5  H3   H   HCH2   0   0.258   0.8969  -3.2667   2.2069
 JL5  H4   H   HCH2   0   0.259  -0.0940  -2.3444   1.0901
 JL5  H5   H   HCH2   0   0.256   0.7781   5.0079  -2.4087
 JL5  H6   H   HCH2   0   0.260   0.0439   3.4589  -2.7366
 JL5  H9   H   HCH2   0   0.240  -6.0042   0.4808   0.9545
 JL5  H10  H   HCH2   0   0.193  -5.8382  -0.6404  -0.4023
 JL5  H12  H   HCH3   0   0.192  -6.9397  -2.4002   1.0851
 JL5  H13  H   HCH3   0   0.234  -6.1877  -2.6890   2.6616
 JL5  H14  H   HCH3   0   0.234  -7.0193  -1.1651   2.3512
 JL5  H15  H   HCH2   0   0.242  -4.0428  -3.0899   1.7137
 JL5  H16  H   HCH2   0   0.191  -4.6304  -2.8374   0.0660
 JL5  H17  H   HCH2   0   0.232  -2.3830  -1.3068   1.4734
 JL5  H18  H   HCH2   0   0.244  -2.2461  -2.4463   0.1270
 JL5  H19  H   HCR6   0   0.255  -1.3038   1.1572   0.6278
 JL5  H20  H   HOH1   0   0.460  -3.2327  -1.5117  -2.2387
 JL5  H21  H   HCH3   0   0.252   1.4067   1.7409  -3.9307
 JL5  H22  H   HCH3   0   0.258   2.2608   1.8244  -2.3914
 JL5  H23  H   HCH3   0   0.253   2.2208   0.3212  -3.3047
 JL5  H24  H   HCH3   0   0.240  -1.7067   5.1937  -2.4246
 JL5  H25  H   HCH3   0   0.229  -1.8244   3.9834  -1.1461
 JL5  H26  H   HCH3   0   0.228  -1.0993   5.5552  -0.8088
 JL5  H28  H   HCR6   0   0.244   0.6788  -1.8338  -1.1395
 JL5  H29  H   HCR6   0   0.236   2.2580  -2.3044  -2.9669
 JL5  H30  H   HCR6   0   0.251   4.3966  -3.4670  -2.4919
 JL5  H31  H   HCR6   0   0.251   4.9156  -4.1708  -0.1735
 JL5  H32  H   HCR6   0   0.245   3.3191  -3.7176   1.6437
 JL5  H7   H   HCH2   0   0.250  -4.1986   1.1491  -0.6144
 JL5  H8   H   HCH2   0   0.213  -3.6105   0.8760   1.0311

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  1.316  0.020  1.316
 JL5  N3   C9   aromatic  1.332  0.020  1.332
 JL5  S5   C9   aromatic  1.726  0.020  1.726
 JL5  S5   C6   aromatic  1.741  0.020  1.741
 JL5  C22  C10  single    1.529  0.020  1.529
 JL5  C2   N1   aromatic  1.331  0.020  1.331
 JL5  C9   C8   aromatic  1.393  0.020  1.393
 JL5  C6   C10  single    1.495  0.020  1.495
 JL5  C6   C7   aromatic  1.361  0.020  1.361
 JL5  N1   C4   aromatic  1.319  0.020  1.319
 JL5  C8   C7   aromatic  1.436  0.020  1.436
 JL5  C8   C4   aromatic  1.410  0.020  1.410
 JL5  C7   C23  single    1.478  0.020  1.478
 JL5  C4   O11  single    1.310  0.020  1.310
 JL5  O16  C14  deloc     1.240  0.020  1.240
 JL5  C14  O15  deloc     1.246  0.020  1.246
 JL5  C14  C12  single    1.547  0.020  1.547
 JL5  C23  C28  aromatic  1.394  0.020  1.394
 JL5  C23  C24  aromatic  1.399  0.020  1.399
 JL5  O11  C12  single    1.425  0.020  1.425
 JL5  C28  C26  aromatic  1.379  0.020  1.379
 JL5  C12  C13  single    1.525  0.020  1.525
 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  1.397  0.020  1.397
 JL5  N36  C39  single    1.444  0.020  1.444
 JL5  N36  C37  single    1.448  0.020  1.448
 JL5  C26  N32  single    1.418  0.020  1.418
 JL5  C26  C25  aromatic  1.400  0.020  1.400
 JL5  N32  C38  single    1.461  0.020  1.461
 JL5  C13  C17  single    1.502  0.020  1.502
 JL5  C27  C25  aromatic  1.387  0.020  1.387
 JL5  C27  CL   single    1.735  0.020  1.735
 JL5  C25  O30  single    1.336  0.020  1.336
 JL5  C38  C37  single    1.516  0.020  1.516
 JL5  C17  C33  aromatic  1.393  0.020  1.393
 JL5  C17  C18  aromatic  1.391  0.020  1.391
 JL5  C33  C20  aromatic  1.389  0.020  1.389
 JL5  C18  C21  aromatic  1.388  0.020  1.388
 JL5  C20  C19  aromatic  1.390  0.020  1.390
 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  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   120.88  3.000
 JL5  O11  C4   C8   118.41  3.000
 JL5  N1   C4   C8   120.67  3.000
 JL5  C9   C8   C7   113.09  3.000
 JL5  C7   C8   C4   132.49  3.000
 JL5  C9   C8   C4   114.41  3.000
 JL5  C9   N3   C2   113.84  3.000
 JL5  H1   C2   N1   116.16  3.000
 JL5  H1   C2   N3   116.72  3.000
 JL5  N1   C2   N3   127.12  3.000
 JL5  C2   N1   C4   118.47  3.000
 JL5  S5   C6   C10  118.87  3.000
 JL5  C10  C6   C7   128.18  3.000
 JL5  S5   C6   C7   112.76  3.000
 JL5  H2   C12  O11  109.71  3.000
 JL5  H2   C12  C14  109.31  3.000
 JL5  O11  C12  C14  111.23  3.000
 JL5  H2   C12  C13  109.06  3.000
 JL5  O11  C12  C13  106.58  3.000
 JL5  C14  C12  C13  110.90  3.000
 JL5  H4   C13  H3   106.96  3.000
 JL5  H4   C13  C17  110.01  3.000
 JL5  H3   C13  C17  110.36  3.000
 JL5  H4   C13  C12  109.40  3.000
 JL5  H3   C13  C12  107.09  3.000
 JL5  C17  C13  C12  112.81  3.000
 JL5  O15  C14  O16  128.29  3.000
 JL5  O15  C14  C12  113.97  3.000
 JL5  O16  C14  C12  117.72  3.000
 JL5  C23  C7   C6   122.87  3.000
 JL5  C23  C7   C8   125.35  3.000
 JL5  C6   C7   C8   111.62  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   106.20  3.000
 JL5  H6   C10  C22  109.52  3.000
 JL5  H5   C10  C22  109.93  3.000
 JL5  H6   C10  C6   109.08  3.000
 JL5  H5   C10  C6   110.08  3.000
 JL5  C22  C10  C6   111.86  3.000
 JL5  H8   C34  H7   107.72  3.000
 JL5  H8   C34  N32  111.66  3.000
 JL5  H7   C34  N32  109.00  3.000
 JL5  H8   C34  C35  109.06  3.000
 JL5  H7   C34  C35  109.86  3.000
 JL5  N32  C34  C35  109.52  3.000
 JL5  H10  C35  H9   107.15  3.000
 JL5  H10  C35  N36  111.90  3.000
 JL5  H9   C35  N36  109.06  3.000
 JL5  H10  C35  C34  109.11  3.000
 JL5  H9   C35  C34  108.94  3.000
 JL5  N36  C35  C34  110.59  3.000
 JL5  C37  N36  C39  111.84  3.000
 JL5  C37  N36  C35  110.75  3.000
 JL5  C39  N36  C35  111.74  3.000
 JL5  H14  C39  H13  107.85  3.000
 JL5  H14  C39  H12  107.72  3.000
 JL5  H13  C39  H12  107.72  3.000
 JL5  H14  C39  N36  110.01  3.000
 JL5  H13  C39  N36  110.01  3.000
 JL5  H12  C39  N36  113.35  3.000
 JL5  H16  C37  H15  107.09  3.000
 JL5  H16  C37  C38  108.84  3.000
 JL5  H15  C37  C38  109.16  3.000
 JL5  H16  C37  N36  111.75  3.000
 JL5  H15  C37  N36  109.09  3.000
 JL5  C38  C37  N36  110.80  3.000
 JL5  H18  C38  H17  107.65  3.000
 JL5  H18  C38  N32  109.04  3.000
 JL5  H17  C38  N32  111.11  3.000
 JL5  H18  C38  C37  109.14  3.000
 JL5  H17  C38  C37  110.34  3.000
 JL5  N32  C38  C37  109.52  3.000
 JL5  C26  N32  C38  113.84  3.000
 JL5  C38  N32  C34  110.94  3.000
 JL5  C26  N32  C34  114.96  3.000
 JL5  C25  C26  C28  119.45  3.000
 JL5  C25  C26  N32  115.22  3.000
 JL5  C28  C26  N32  125.32  3.000
 JL5  H19  C28  C23  119.25  3.000
 JL5  H19  C28  C26  119.49  3.000
 JL5  C23  C28  C26  121.26  3.000
 JL5  C27  C25  O30  121.29  3.000
 JL5  O30  C25  C26  119.71  3.000
 JL5  C27  C25  C26  119.00  3.000
 JL5  H20  O30  C25  104.77  3.000
 JL5  C24  C27  CL   120.23  3.000
 JL5  CL   C27  C25  117.47  3.000
 JL5  C24  C27  C25  122.31  3.000
 JL5  C23  C24  C29  122.40  3.000
 JL5  C29  C24  C27  119.81  3.000
 JL5  C23  C24  C27  117.79  3.000
 JL5  H23  C29  H22  107.78  3.000
 JL5  H23  C29  H21  106.82  3.000
 JL5  H22  C29  H21  108.00  3.000
 JL5  H23  C29  C24  111.01  3.000
 JL5  H22  C29  C24  111.51  3.000
 JL5  H21  C29  C24  111.52  3.000
 JL5  C24  C23  C28  120.11  3.000
 JL5  C24  C23  C7   122.05  3.000
 JL5  C28  C23  C7   117.83  3.000
 JL5  H26  C22  H25  107.96  3.000
 JL5  H26  C22  H24  108.01  3.000
 JL5  H25  C22  H24  108.06  3.000
 JL5  H26  C22  C10  111.36  3.000
 JL5  H25  C22  C10  110.74  3.000
 JL5  H24  C22  C10  110.59  3.000
 JL5  C9   S5   C6    91.51  3.000
 JL5  C12  O11  C4   118.65  3.000
 JL5  C33  C17  C18  118.47  3.000
 JL5  C18  C17  C13  120.64  3.000
 JL5  C33  C17  C13  120.87  3.000
 JL5  H28  C18  C21  119.69  3.000
 JL5  H28  C18  C17  119.35  3.000
 JL5  C21  C18  C17  120.96  3.000
 JL5  H29  C21  C19  120.23  3.000
 JL5  H29  C21  C18  119.67  3.000
 JL5  C19  C21  C18  120.10  3.000
 JL5  H30  C19  C20  120.25  3.000
 JL5  H30  C19  C21  120.28  3.000
 JL5  C20  C19  C21  119.47  3.000
 JL5  H31  C20  C33  119.76  3.000
 JL5  H31  C20  C19  120.10  3.000
 JL5  C33  C20  C19  120.14  3.000
 JL5  H32  C33  C20  119.55  3.000
 JL5  H32  C33  C17  119.59  3.000
 JL5  C20  C33  C17  120.85  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  Var_01    C37  N36  C35  C34   -57.76  30.0  1
 JL5  Var_02    C28  C26  N32  C34    49.99  30.0  1
 JL5  Var_03    C37  C38  N32  C34    58.01  30.0  1
 JL5  Var_04    C26  N32  C34  C35   170.68  30.0  1
 JL5  Var_05    C38  C37  N36  C35    57.52  30.0  1
 JL5  Var_06    N32  C34  C35  N36    57.81  30.0  1
 JL5  Var_07    N32  C38  C37  N36   -57.15  30.0  1
 JL5  Var_08    C33  C17  C13  C12    81.90  30.0  2
 JL5  Var_09    C22  C10  C6   C7     89.95  30.0  2
 JL5  Var_10    H12  C39  N36  C35    61.94  30.0  3
 JL5  Var_11    H21  C29  C24  C27    65.27  30.0  2
 JL5  Var_12    H24  C22  C10  C6   -179.18  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

