# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 12:00:51 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]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)c2c1c4ccc(OCCN5CCN(C)CC5)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
 JLH  JLH  '(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid'  ligand  76  41  .  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_JLH
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
 JLH  C10  C   CH2   0  -0.508  -3.6024  -3.7433  -0.6707
 JLH  C13  C   CH2   0  -0.553   0.4515   2.3873   1.2371
 JLH  C17  C   CR6   0   0.126   1.0280   2.3083  -0.1491
 JLH  C20  C   CR16  0  -0.236   1.7102   1.0079  -2.0649
 JLH  C21  C   CR16  0  -0.238   1.9485   3.3960  -2.1005
 JLH  C22  C   CH3   0  -0.667  -4.5357  -4.6356   0.1435
 JLH  C24  C   CR6   0  -0.040  -1.4161  -1.7024   0.1494
 JLH  C26  C   CR6   0   0.477   1.2696  -2.3377   0.6766
 JLH  C28  C   CR6   0  -0.226   0.7315  -2.4399  -0.6090
 JLH  CL   CL  CL    0  -0.102   1.8014  -2.9332  -1.8798
 JLH  N01  N   N     0  -0.467  -3.6447   2.2499   0.6142
 JLH  C02  C   CR16  0   0.051  -4.9500   2.1268   0.3726
 JLH  N03  N   N     0  -0.417  -5.5793   1.0298   0.0159
 JLH  C04  C   CR6   0   0.518  -2.8815   1.1874   0.4890
 JLH  S05  S   S2    0   0.231  -5.3819  -1.6001  -0.5297
 JLH  C06  C   CR5   0  -0.235  -3.7843  -2.2857  -0.4051
 JLH  C07  C   CR5   0   0.191  -2.8407  -1.3678  -0.0571
 JLH  C08  C   CR56  0  -0.016  -3.4165  -0.0620   0.1259
 JLH  C09  C   CR56  0  -0.011  -4.7949  -0.0391  -0.0941
 JLH  C12  C   CH1   0  -0.058  -1.0742   2.4988   1.2234
 JLH  C14  C   C     0   0.516  -1.5999   2.6918   2.6372
 JLH  O15  O   OH1   0  -0.586  -1.4577   3.9480   3.0251
 JLH  O16  O   O     0  -0.422  -2.0441   1.8083   3.3197
 JLH  C18  C   CR16  0  -0.308   1.4161   3.4649  -0.8203
 JLH  C19  C   CR16  0  -0.261   2.0975   2.1652  -2.7264
 JLH  C23  C   CR16  0  -0.259   1.1781   1.0814  -0.7858
 JLH  C25  C   CR6   0   0.127  -0.5908  -2.1184  -0.9062
 JLH  C27  C   CR16  0  -0.404   0.4273  -1.9312   1.7079
 JLH  C29  C   CR16  0  -0.242  -0.8907  -1.6159   1.4336
 JLH  C30  C   CH3   0  -0.743  -1.0732  -2.1884  -2.3238
 JLH  O31  O   O2    0  -0.448   2.5604  -2.6396   0.8212
 JLH  C32  C   CH2   0  -0.186   3.2664  -2.1988   1.9730
 JLH  C33  C   CH2   0  -0.295   4.7071  -1.9624   1.5708
 JLH  N34  N   NT    0  -0.396   4.8375  -0.8346   0.6774
 JLH  C35  C   CH2   0  -0.287   4.8242   0.4403   1.3618
 JLH  C36  C   CH2   0  -0.291   4.8140   1.5825   0.3645
 JLH  N37  N   NT    0  -0.416   5.9616   1.4958  -0.5198
 JLH  C38  C   CH2   0  -0.282   5.9574   0.2180  -1.2051
 JLH  C39  C   CH2   0  -0.279   5.9777  -0.9238  -0.2069
 JLH  C40  C   CH3   0  -0.518   5.9950   2.5963  -1.4549
 JLH  H1   H   HCH2  0   0.258  -2.5667  -4.0031  -0.4491
 JLH  H2   H   HCH2  0   0.262  -3.7457  -3.9374  -1.7379
 JLH  H3   H   HCH2  0   0.269   0.7420   1.5112   1.8224
 JLH  H4   H   HCH2  0   0.281   0.8482   3.2642   1.7515
 JLH  H5   H   HCR6  0   0.233   1.8382   0.0421  -2.5373
 JLH  H6   H   HCR6  0   0.249   2.2527   4.3039  -2.6056
 JLH  H7   H   HCH3  0   0.245  -4.3246  -5.6843  -0.0627
 JLH  H8   H   HCH3  0   0.236  -4.4056  -4.4684   1.2126
 JLH  H9   H   HCH3  0   0.230  -5.5846  -4.4615  -0.0997
 JLH  H10  H   HCR6  0   0.269  -5.5461   3.0248   0.4832
 JLH  H11  H   HCH1  0   0.294  -1.3771   3.3491   0.6058
 JLH  H12  H   HOH1  0   0.489  -1.7367   4.0525   3.9478
 JLH  H13  H   HCR6  0   0.245   1.3077   4.4282  -0.3348
 JLH  H14  H   HCR6  0   0.250   2.5200   2.1085  -3.7215
 JLH  H15  H   HCR6  0   0.249   0.8846   0.1754  -0.2752
 JLH  H16  H   HCR6  0   0.284   0.7874  -1.8605   2.7252
 JLH  H17  H   HCR6  0   0.251  -1.5280  -1.2977   2.2487
 JLH  H18  H   HCH3  0   0.256  -0.4221  -1.6175  -2.9867
 JLH  H19  H   HCH3  0   0.254  -1.0794  -3.2169  -2.6894
 JLH  H20  H   HCH3  0   0.257  -2.0807  -1.7948  -2.4278
 JLH  H21  H   HCH2  0   0.224   2.8289  -1.2773   2.3670
 JLH  H22  H   HCH2  0   0.235   3.2071  -2.9547   2.7620
 JLH  H23  H   HCH2  0   0.205   5.3053  -1.8506   2.4906
 JLH  H24  H   HCH2  0   0.241   5.0832  -2.8593   1.0722
 JLH  H26  H   HCH2  0   0.228   3.9312   0.5188   1.9866
 JLH  H27  H   HCH2  0   0.183   5.6943   0.5474   2.0351
 JLH  H28  H   HCH2  0   0.231   3.8658   1.5631  -0.1960
 JLH  H29  H   HCH2  0   0.220   4.8507   2.5313   0.9067
 JLH  H31  H   HCH2  0   0.193   5.0706   0.1109  -1.8539
 JLH  H32  H   HCH2  0   0.227   6.8405   0.1525  -1.8465
 JLH  H33  H   HCH2  0   0.180   6.9363  -0.9051   0.3421
 JLH  H34  H   HCH2  0   0.231   5.9360  -1.8713  -0.7491
 JLH  H35  H   HCH3  0   0.226   6.0174   3.5453  -0.9160
 JLH  H36  H   HCH3  0   0.227   6.8953   2.5390  -2.0694
 JLH  H37  H   HCH3  0   0.196   5.1248   2.6155  -2.1284
 JLH  O11  O   O2    0  -0.446  -1.5792   1.2863   0.7004

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
 JLH  C35  C36  single    1.516  0.020  1.516
 JLH  C35  N34  single    1.447  0.020  1.447
 JLH  C36  N37  single    1.451  0.020  1.451
 JLH  C33  N34  single    1.445  0.020  1.445
 JLH  C33  C32  single    1.514  0.020  1.514
 JLH  N34  C39  single    1.446  0.020  1.446
 JLH  C40  N37  single    1.444  0.020  1.444
 JLH  C32  O31  single    1.421  0.020  1.421
 JLH  N37  C38  single    1.450  0.020  1.450
 JLH  C39  C38  single    1.517  0.020  1.517
 JLH  O31  C26  single    1.333  0.020  1.333
 JLH  O16  C14  double    1.202  0.020  1.202
 JLH  C13  C17  single    1.503  0.020  1.503
 JLH  C13  C12  single    1.530  0.020  1.530
 JLH  C14  O15  single    1.322  0.020  1.322
 JLH  C14  C12  single    1.521  0.020  1.521
 JLH  C27  C26  aromatic  1.392  0.020  1.392
 JLH  C27  C29  aromatic  1.383  0.020  1.383
 JLH  C17  C18  aromatic  1.392  0.020  1.392
 JLH  C17  C23  aromatic  1.390  0.020  1.390
 JLH  C26  C28  aromatic  1.397  0.020  1.397
 JLH  C18  C21  aromatic  1.388  0.020  1.388
 JLH  C23  C20  aromatic  1.387  0.020  1.387
 JLH  C12  O11  single    1.414  0.020  1.414
 JLH  C29  C24  aromatic  1.390  0.020  1.390
 JLH  C21  C19  aromatic  1.389  0.020  1.389
 JLH  C20  C19  aromatic  1.388  0.020  1.388
 JLH  O11  C04  single    1.323  0.020  1.323
 JLH  C28  CL   single    1.733  0.020  1.733
 JLH  C28  C25  aromatic  1.393  0.020  1.393
 JLH  C24  C25  aromatic  1.403  0.020  1.403
 JLH  C24  C07  single    1.478  0.020  1.478
 JLH  C04  N01  aromatic  1.314  0.020  1.314
 JLH  C04  C08  aromatic  1.407  0.020  1.407
 JLH  C25  C30  single    1.499  0.020  1.499
 JLH  N01  C02  aromatic  1.333  0.020  1.333
 JLH  C07  C08  aromatic  1.439  0.020  1.439
 JLH  C07  C06  aromatic  1.362  0.020  1.362
 JLH  C08  C09  aromatic  1.396  0.020  1.396
 JLH  C02  N03  aromatic  1.314  0.020  1.314
 JLH  C06  C10  single    1.493  0.020  1.493
 JLH  C06  S05  aromatic  1.743  0.020  1.743
 JLH  C09  N03  aromatic  1.330  0.020  1.330
 JLH  C09  S05  aromatic  1.724  0.020  1.724
 JLH  C10  C22  single    1.527  0.020  1.527
 JLH  C10  H1   single    0.970  0.020  1.090
 JLH  C10  H2   single    0.970  0.020  1.090
 JLH  C13  H3   single    0.970  0.020  1.090
 JLH  C13  H4   single    0.970  0.020  1.090
 JLH  C20  H5   single    0.930  0.020  1.080
 JLH  C21  H6   single    0.930  0.020  1.080
 JLH  C22  H7   single    0.970  0.020  1.090
 JLH  C22  H8   single    0.970  0.020  1.090
 JLH  C22  H9   single    0.970  0.020  1.090
 JLH  C02  H10  single    0.930  0.020  1.080
 JLH  C12  H11  single    0.970  0.020  1.090
 JLH  O15  H12  single    0.850  0.020  0.980
 JLH  C18  H13  single    0.930  0.020  1.080
 JLH  C19  H14  single    0.930  0.020  1.080
 JLH  C23  H15  single    0.930  0.020  1.080
 JLH  C27  H16  single    0.930  0.020  1.080
 JLH  C29  H17  single    0.930  0.020  1.080
 JLH  C30  H18  single    0.970  0.020  1.090
 JLH  C30  H19  single    0.970  0.020  1.090
 JLH  C30  H20  single    0.970  0.020  1.090
 JLH  C32  H21  single    0.970  0.020  1.090
 JLH  C32  H22  single    0.970  0.020  1.090
 JLH  C33  H23  single    0.970  0.020  1.090
 JLH  C33  H24  single    0.970  0.020  1.090
 JLH  C35  H26  single    0.970  0.020  1.090
 JLH  C35  H27  single    0.970  0.020  1.090
 JLH  C36  H28  single    0.970  0.020  1.090
 JLH  C36  H29  single    0.970  0.020  1.090
 JLH  C38  H31  single    0.970  0.020  1.090
 JLH  C38  H32  single    0.970  0.020  1.090
 JLH  C39  H33  single    0.970  0.020  1.090
 JLH  C39  H34  single    0.970  0.020  1.090
 JLH  C40  H35  single    0.970  0.020  1.090
 JLH  C40  H36  single    0.970  0.020  1.090
 JLH  C40  H37  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
 JLH  H2   C10  H1   106.28  3.000
 JLH  H2   C10  C06  109.32  3.000
 JLH  H1   C10  C06  108.19  3.000
 JLH  H2   C10  C22  109.66  3.000
 JLH  H1   C10  C22  109.45  3.000
 JLH  C06  C10  C22  113.66  3.000
 JLH  H4   C13  H3   107.17  3.000
 JLH  H4   C13  C12  107.95  3.000
 JLH  H3   C13  C12  109.16  3.000
 JLH  H4   C13  C17  109.72  3.000
 JLH  H3   C13  C17  110.47  3.000
 JLH  C12  C13  C17  112.21  3.000
 JLH  C23  C17  C18  118.82  3.000
 JLH  C23  C17  C13  120.67  3.000
 JLH  C18  C17  C13  120.51  3.000
 JLH  H5   C20  C23  119.66  3.000
 JLH  H5   C20  C19  120.18  3.000
 JLH  C23  C20  C19  120.14  3.000
 JLH  H6   C21  C19  120.18  3.000
 JLH  H6   C21  C18  119.76  3.000
 JLH  C19  C21  C18  120.05  3.000
 JLH  H9   C22  H8   108.00  3.000
 JLH  H9   C22  H7   107.32  3.000
 JLH  H8   C22  H7   108.07  3.000
 JLH  H9   C22  C10  112.07  3.000
 JLH  H8   C22  C10  111.13  3.000
 JLH  H7   C22  C10  110.07  3.000
 JLH  C29  C24  C25  119.42  3.000
 JLH  C25  C24  C07  121.94  3.000
 JLH  C29  C24  C07  118.63  3.000
 JLH  O31  C26  C27  124.85  3.000
 JLH  C27  C26  C28  118.02  3.000
 JLH  O31  C26  C28  117.12  3.000
 JLH  C25  C28  CL   119.69  3.000
 JLH  C25  C28  C26  123.02  3.000
 JLH  CL   C28  C26  117.24  3.000
 JLH  C04  N01  C02  118.47  3.000
 JLH  H10  C02  N03  117.14  3.000
 JLH  H10  C02  N01  116.33  3.000
 JLH  N03  C02  N01  126.53  3.000
 JLH  C09  N03  C02  114.25  3.000
 JLH  O11  C04  C08  118.81  3.000
 JLH  C08  C04  N01  121.45  3.000
 JLH  O11  C04  N01  119.74  3.000
 JLH  C09  S05  C06   91.49  3.000
 JLH  C07  C06  S05  112.85  3.000
 JLH  S05  C06  C10  118.88  3.000
 JLH  C07  C06  C10  128.27  3.000
 JLH  C08  C07  C06  111.53  3.000
 JLH  C06  C07  C24  123.44  3.000
 JLH  C08  C07  C24  125.00  3.000
 JLH  C09  C08  C07  112.96  3.000
 JLH  C09  C08  C04  113.68  3.000
 JLH  C07  C08  C04  133.37  3.000
 JLH  C08  C09  S05  111.17  3.000
 JLH  S05  C09  N03  123.21  3.000
 JLH  C08  C09  N03  125.62  3.000
 JLH  H11  C12  C14  109.30  3.000
 JLH  H11  C12  O11  111.04  3.000
 JLH  C14  C12  O11  109.23  3.000
 JLH  H11  C12  C13  109.75  3.000
 JLH  O11  C12  C13  107.28  3.000
 JLH  C14  C12  C13  110.22  3.000
 JLH  O16  C14  O15  124.86  3.000
 JLH  O15  C14  C12  110.86  3.000
 JLH  O16  C14  C12  124.23  3.000
 JLH  H12  O15  C14  110.52  3.000
 JLH  H13  C18  C21  119.70  3.000
 JLH  H13  C18  C17  119.62  3.000
 JLH  C21  C18  C17  120.68  3.000
 JLH  H14  C19  C21  120.17  3.000
 JLH  H14  C19  C20  120.22  3.000
 JLH  C21  C19  C20  119.61  3.000
 JLH  H15  C23  C20  119.69  3.000
 JLH  H15  C23  C17  119.61  3.000
 JLH  C20  C23  C17  120.69  3.000
 JLH  C30  C25  C28  119.76  3.000
 JLH  C30  C25  C24  122.42  3.000
 JLH  C28  C25  C24  117.80  3.000
 JLH  H16  C27  C29  119.28  3.000
 JLH  H16  C27  C26  120.96  3.000
 JLH  C29  C27  C26  119.76  3.000
 JLH  H17  C29  C27  118.61  3.000
 JLH  H17  C29  C24  119.43  3.000
 JLH  C27  C29  C24  121.95  3.000
 JLH  H20  C30  H19  107.70  3.000
 JLH  H20  C30  H18  107.80  3.000
 JLH  H19  C30  H18  107.05  3.000
 JLH  H20  C30  C25  111.83  3.000
 JLH  H19  C30  C25  111.26  3.000
 JLH  H18  C30  C25  110.99  3.000
 JLH  C32  O31  C26  119.91  3.000
 JLH  H22  C32  H21  107.49  3.000
 JLH  H22  C32  C33  110.54  3.000
 JLH  H21  C32  C33  110.16  3.000
 JLH  H22  C32  O31  110.08  3.000
 JLH  H21  C32  O31  110.77  3.000
 JLH  C33  C32  O31  107.81  3.000
 JLH  H24  C33  H23  106.08  3.000
 JLH  H24  C33  N34  109.12  3.000
 JLH  H23  C33  N34  112.82  3.000
 JLH  H24  C33  C32  108.68  3.000
 JLH  H23  C33  C32  108.08  3.000
 JLH  N34  C33  C32  111.84  3.000
 JLH  C39  N34  C35  110.54  3.000
 JLH  C39  N34  C33  113.66  3.000
 JLH  C35  N34  C33  113.23  3.000
 JLH  H27  C35  H26  106.74  3.000
 JLH  H27  C35  C36  109.45  3.000
 JLH  H26  C35  C36  108.45  3.000
 JLH  H27  C35  N34  111.48  3.000
 JLH  H26  C35  N34  109.95  3.000
 JLH  C36  C35  N34  110.65  3.000
 JLH  H29  C36  H28  107.25  3.000
 JLH  H29  C36  N37  109.11  3.000
 JLH  H28  C36  N37  111.69  3.000
 JLH  H29  C36  C35  109.10  3.000
 JLH  H28  C36  C35  109.09  3.000
 JLH  N37  C36  C35  110.51  3.000
 JLH  C40  N37  C38  111.44  3.000
 JLH  C38  N37  C36  109.78  3.000
 JLH  C40  N37  C36  111.54  3.000
 JLH  H32  C38  H31  107.35  3.000
 JLH  H32  C38  C39  109.28  3.000
 JLH  H31  C38  C39  108.93  3.000
 JLH  H32  C38  N37  109.13  3.000
 JLH  H31  C38  N37  111.44  3.000
 JLH  C39  C38  N37  110.63  3.000
 JLH  H34  C39  H33  107.12  3.000
 JLH  H34  C39  C38  109.01  3.000
 JLH  H33  C39  C38  109.02  3.000
 JLH  H34  C39  N34  109.09  3.000
 JLH  H33  C39  N34  112.29  3.000
 JLH  C38  C39  N34  110.22  3.000
 JLH  H37  C40  H36  107.97  3.000
 JLH  H37  C40  H35  107.65  3.000
 JLH  H36  C40  H35  107.86  3.000
 JLH  H37  C40  N37  113.02  3.000
 JLH  H36  C40  N37  110.09  3.000
 JLH  H35  C40  N37  110.08  3.000
 JLH  C12  O11  C04  118.34  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
 JLH  CONST_01  C19  C21  C18  C17     0.00   0.0  0
 JLH  CONST_02  C19  C20  C23  C17     0.00   0.0  0
 JLH  CONST_03  C18  C17  C23  C20     0.00   0.0  0
 JLH  CONST_04  C18  C21  C19  C20     0.00   0.0  0
 JLH  CONST_05  C23  C17  C18  C21     0.00   0.0  0
 JLH  CONST_06  C23  C20  C19  C21     0.00   0.0  0
 JLH  CONST_07  C26  C27  C29  C24     0.00   0.0  0
 JLH  CONST_08  C26  C28  C25  C24     0.00   0.0  0
 JLH  CONST_09  C04  C08  C07  C24     0.00   0.0  0
 JLH  CONST_10  C09  C08  C07  C24   180.00   0.0  0
 JLH  CONST_11  S05  C06  C07  C24   180.00   0.0  0
 JLH  CONST_12  C29  C27  C26  C28     0.00   0.0  0
 JLH  CONST_13  C29  C24  C25  C28     0.00   0.0  0
 JLH  CONST_14  C07  C24  C25  C28   180.00   0.0  0
 JLH  CONST_15  C07  C08  C04  N01   180.00   0.0  0
 JLH  CONST_16  C09  C08  C04  N01     0.00   0.0  0
 JLH  CONST_17  C09  N03  C02  N01     0.00   0.0  0
 JLH  CONST_18  C08  C04  N01  C02     0.00   0.0  0
 JLH  CONST_19  C08  C09  N03  C02     0.00   0.0  0
 JLH  CONST_20  S05  C09  N03  C02   180.00   0.0  0
 JLH  CONST_21  C04  N01  C02  N03     0.00   0.0  0
 JLH  CONST_22  C04  C08  C09  N03     0.00   0.0  0
 JLH  CONST_23  C07  C08  C09  N03   180.00   0.0  0
 JLH  CONST_24  C06  S05  C09  N03   180.00   0.0  0
 JLH  CONST_25  C06  C07  C08  C04   180.00   0.0  0
 JLH  CONST_26  S05  C09  C08  C04   180.00   0.0  0
 JLH  CONST_27  C08  C07  C06  S05     0.00   0.0  0
 JLH  CONST_28  C07  C08  C09  S05     0.00   0.0  0
 JLH  CONST_31  C09  C08  C07  C06     0.00   0.0  0
 JLH  CONST_32  C08  C09  S05  C06     0.00   0.0  0
 JLH  CONST_33  C27  C29  C24  C07   180.00   0.0  0
 JLH  CONST_34  C09  S05  C06  C07     0.00   0.0  0
 JLH  CONST_37  C27  C26  C28  C25     0.00   0.0  0
 JLH  CONST_38  C27  C29  C24  C25     0.00   0.0  0
 JLH  CONST_39  C24  C07  C06  C10     0.00   0.0  0
 JLH  CONST_40  C08  C07  C06  C10   180.00   0.0  0
 JLH  CONST_41  C09  S05  C06  C10   180.00   0.0  0
 JLH  CONST_42  C21  C18  C17  C13   180.00   0.0  0
 JLH  CONST_43  C20  C23  C17  C13   180.00   0.0  0
 JLH  CONST_44  CL   C28  C25  C24   180.00   0.0  0
 JLH  CONST_45  C30  C25  C28  C26   180.00   0.0  0
 JLH  CONST_46  C27  C26  C28  CL    180.00   0.0  0
 JLH  CONST_47  O11  C04  N01  C02   180.00   0.0  0
 JLH  CONST_48  C30  C25  C24  C07     0.00   0.0  0
 JLH  CONST_49  O11  C04  C08  C07     0.00   0.0  0
 JLH  CONST_50  O11  C04  C08  C09   180.00   0.0  0
 JLH  CONST_51  O31  C26  C28  C25   180.00   0.0  0
 JLH  CONST_52  O31  C26  C27  C29   180.00   0.0  0
 JLH  CONST_53  C30  C25  C24  C29   180.00   0.0  0
 JLH  CONST_54  H6   C21  C18  C17   180.00   0.0  0
 JLH  CONST_55  H5   C20  C23  C17   180.00   0.0  0
 JLH  CONST_56  H16  C27  C29  C24   180.00   0.0  0
 JLH  CONST_57  H17  C29  C27  C26   180.00   0.0  0
 JLH  CONST_58  H10  C02  N01  C04   180.00   0.0  0
 JLH  CONST_59  H15  C23  C17  C18   180.00   0.0  0
 JLH  CONST_60  H14  C19  C21  C18   180.00   0.0  0
 JLH  CONST_61  H13  C18  C21  C19   180.00   0.0  0
 JLH  CONST_62  H12  O15  C14  C12   180.00   0.0  0
 JLH  Var_01    N37  C36  C35  N34   -57.44  30.0  1
 JLH  Var_02    N37  C38  C39  N34    58.19  30.0  1
 JLH  Var_03    C38  N37  C36  C35    57.65  30.0  1
 JLH  Var_04    C38  C39  N34  C35   -57.40  30.0  1
 JLH  Var_05    C39  N34  C35  C36    57.23  30.0  1
 JLH  Var_06    C39  C38  N37  C36   -58.16  30.0  1
 JLH  Var_07    C07  C06  C10  C22   127.00  30.0  1
 JLH  Var_08    C18  C17  C13  C12    91.53  30.0  2
 JLH  Var_09    C35  N34  C33  C32    80.32  30.0  3
 JLH  Var_10    H18  C30  C25  C24   125.82  30.0  2
 JLH  Var_11    H35  C40  N37  C36    58.03  30.0  3
 JLH  Var_12    C33  C32  O31  C26  -148.58  30.0  1
 JLH  Var_13    N34  C33  C32  O31    68.21  30.0  2
 JLH  Var_14    H7   C22  C10  C06  -177.55  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
 JLH  chir_01  C12  C13  C14  O11  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
 JLH  plan-1  C13  0.020
 JLH  plan-1  C17  0.020
 JLH  plan-1  C20  0.020
 JLH  plan-1  C21  0.020
 JLH  plan-1  C18  0.020
 JLH  plan-1  C19  0.020
 JLH  plan-1  C23  0.020
 JLH  plan-1  H5   0.020
 JLH  plan-1  H6   0.020
 JLH  plan-1  H13  0.020
 JLH  plan-1  H14  0.020
 JLH  plan-1  H15  0.020
 JLH  plan-2  C24  0.020
 JLH  plan-2  C26  0.020
 JLH  plan-2  C28  0.020
 JLH  plan-2  CL   0.020
 JLH  plan-2  C07  0.020
 JLH  plan-2  C25  0.020
 JLH  plan-2  C27  0.020
 JLH  plan-2  C29  0.020
 JLH  plan-2  C30  0.020
 JLH  plan-2  O31  0.020
 JLH  plan-2  H16  0.020
 JLH  plan-2  H17  0.020
 JLH  plan-3  C10  0.020
 JLH  plan-3  C24  0.020
 JLH  plan-3  N01  0.020
 JLH  plan-3  C02  0.020
 JLH  plan-3  N03  0.020
 JLH  plan-3  C04  0.020
 JLH  plan-3  S05  0.020
 JLH  plan-3  C06  0.020
 JLH  plan-3  C07  0.020
 JLH  plan-3  C08  0.020
 JLH  plan-3  C09  0.020
 JLH  plan-3  H10  0.020
 JLH  plan-3  O11  0.020
 JLH  plan-4  C12  0.020
 JLH  plan-4  C14  0.020
 JLH  plan-4  O15  0.020
 JLH  plan-4  O16  0.020
 JLH  plan-4  H12  0.020

