# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 08:50:58 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  75  41  .  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_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  -3.5654  -3.7493  -0.8050
 JLH  C13  C   CH2    0  -0.549   0.4272   2.1863   1.3757
 JLH  C17  C   CR6    0   0.132   0.9234   2.4420  -0.0207
 JLH  C20  C   CR16   0  -0.244   1.4288   1.6607  -2.2537
 JLH  C21  C   CR16   0  -0.242   1.7486   3.9730  -1.7048
 JLH  C22  C   CH3    0  -0.664  -4.4511  -4.6741   0.0271
 JLH  C24  C   CR6    0  -0.029  -1.4361  -1.6886   0.1766
 JLH  C26  C   CR6    0   0.459   1.2446  -2.1845   0.8344
 JLH  C28  C   CR6    0  -0.222   0.8022  -2.2117  -0.4890
 JLH  CL   CL  CL     0  -0.101   1.9864  -2.4975  -1.7203
 JLH  N01  N   N      0  -0.460  -3.6927   2.2055   0.6491
 JLH  C02  C   CR16   0   0.038  -4.9885   2.0778   0.3715
 JLH  N03  N   N      0  -0.427  -5.6114   0.9927  -0.0390
 JLH  C04  C   CR6    0   0.543  -2.9172   1.1471   0.5145
 JLH  S05  S   S2     0   0.213  -5.3743  -1.6254  -0.6669
 JLH  C06  C   CR5    0  -0.238  -3.7728  -2.3011  -0.5077
 JLH  C07  C   CR5    0   0.186  -2.8567  -1.3835  -0.0968
 JLH  C08  C   CR56   0  -0.035  -3.4516  -0.0897   0.1002
 JLH  C09  C   CR56   0  -0.017  -4.8184  -0.0698  -0.1621
 JLH  C12  C   CH1    0  -0.085  -1.0912   2.2839   1.4987
 JLH  C14  C   C      0   0.403  -1.5542   2.1531   2.9709
 JLH  O15  O   OC    -1  -0.608  -1.1400   3.0594   3.7179
 JLH  O16  O   O      0  -0.573  -2.2699   1.1844   3.2669
 JLH  C18  C   CR16   0  -0.318   1.3073   3.7232  -0.4117
 JLH  C19  C   CR16   0  -0.266   1.8101   2.9409  -2.6318
 JLH  C23  C   CR16   0  -0.281   0.9917   1.4155  -0.9598
 JLH  C25  C   CR6    0   0.115  -0.5229  -1.9690  -0.8479
 JLH  C27  C   CR16   0  -0.394   0.3163  -1.9090   1.8335
 JLH  C29  C   CR16   0  -0.233  -0.9997  -1.6557   1.4961
 JLH  C30  C   CH3    0  -0.741  -0.9150  -1.9633  -2.2947
 JLH  O31  O   O2     0  -0.453   2.5424  -2.4241   1.0565
 JLH  C32  C   CH2    0  -0.228   3.1494  -1.8771   2.2186
 JLH  C33  C   CH2    0  -0.284   4.6209  -1.6506   1.9351
 JLH  N34  N   NT     0  -0.398   4.8669  -0.8808   0.7387
 JLH  C35  C   CH2    0  -0.287   4.2793   0.4417   0.7420
 JLH  C36  C   CH2    0  -0.268   4.4947   1.1107  -0.5995
 JLH  N37  N   NT     0  -0.413   5.9071   1.2004  -0.9104
 JLH  C38  C   CH2    0  -0.280   6.4940  -0.1242  -0.9112
 JLH  C39  C   CH2    0  -0.281   6.2787  -0.8041   0.4282
 JLH  C40  C   CH3    0  -0.514   6.1309   1.8903  -2.1588
 JLH  H1   H   HCH2   0   0.256  -2.5171  -3.9886  -0.6213
 JLH  H2   H   HCH2   0   0.258  -3.7401  -3.9323  -1.8691
 JLH  H3   H   HCH2   0   0.248   0.7490   1.1986   1.7217
 JLH  H4   H   HCH2   0   0.257   0.8515   2.9207   2.0603
 JLH  H5   H   HCR6   0   0.240   1.4831   0.8447  -2.9638
 JLH  H6   H   HCR6   0   0.249   2.0481   4.9743  -1.9875
 JLH  H7   H   HCH3   0   0.243  -4.2257  -5.7158  -0.1991
 JLH  H8   H   HCH3   0   0.235  -4.2885  -4.5171   1.0933
 JLH  H9   H   HCH3   0   0.228  -5.5106  -4.5170  -0.1782
 JLH  H10  H   HCR6   0   0.259  -5.5939   2.9691   0.4937
 JLH  H11  H   HCH1   0   0.245  -1.4229   3.2513   1.1071
 JLH  H13  H   HCR6   0   0.243   1.2665   4.5351   0.3057
 JLH  H14  H   HCR6   0   0.248   2.1594   3.1329  -3.6382
 JLH  H15  H   HCR6   0   0.262   0.7089   0.4122  -0.6711
 JLH  H16  H   HCR6   0   0.283   0.6136  -1.8908   2.8737
 JLH  H17  H   HCR6   0   0.247  -1.7023  -1.4104   2.2807
 JLH  H18  H   HCH3   0   0.252  -0.3070  -1.2576  -2.8629
 JLH  H19  H   HCH3   0   0.253  -0.7680  -2.9446  -2.7487
 JLH  H20  H   HCH3   0   0.257  -1.9569  -1.6855  -2.4277
 JLH  H21  H   HCH2   0   0.228   2.6554  -0.9427   2.5001
 JLH  H22  H   HCH2   0   0.250   3.0486  -2.5606   3.0674
 JLH  H23  H   HCH2   0   0.201   5.0482  -1.1901   2.8435
 JLH  H24  H   HCH2   0   0.239   5.1175  -2.6187   1.8211
 JLH  H26  H   HCH2   0   0.234   3.2030   0.3788   0.9099
 JLH  H27  H   HCH2   0   0.184   4.6975   1.0753   1.5447
 JLH  H28  H   HCH2   0   0.193   3.9463   0.5387  -1.3659
 JLH  H29  H   HCH2   0   0.231   4.0602   2.1129  -0.5771
 JLH  H31  H   HCH2   0   0.185   6.0641  -0.7577  -1.7070
 JLH  H32  H   HCH2   0   0.230   7.5664  -0.0429  -1.1073
 JLH  H33  H   HCH2   0   0.184   6.8437  -0.2591   1.2055
 JLH  H34  H   HCH2   0   0.231   6.6907  -1.8154   0.3823
 JLH  H35  H   HCH3   0   0.228   5.7442   2.9091  -2.0977
 JLH  H36  H   HCH3   0   0.229   7.2003   1.9493  -2.3683
 JLH  H37  H   HCH3   0   0.188   5.6466   1.4023  -3.0195
 JLH  O11  O   O2     0  -0.446  -1.6228   1.2287   0.7030

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    1.514  0.020  1.514
 JLH  C35  N34  single    1.447  0.020  1.447
 JLH  C36  N37  single    1.449  0.020  1.449
 JLH  C33  N34  single    1.444  0.020  1.444
 JLH  C33  C32  single    1.516  0.020  1.516
 JLH  N34  C39  single    1.448  0.020  1.448
 JLH  C40  N37  single    1.444  0.020  1.444
 JLH  C32  O31  single    1.421  0.020  1.421
 JLH  N37  C38  single    1.449  0.020  1.449
 JLH  C39  C38  single    1.517  0.020  1.517
 JLH  O31  C26  single    1.338  0.020  1.338
 JLH  O16  C14  deloc     1.240  0.020  1.240
 JLH  C13  C17  single    1.504  0.020  1.504
 JLH  C13  C12  single    1.526  0.020  1.526
 JLH  C14  O15  deloc     1.245  0.020  1.245
 JLH  C14  C12  single    1.549  0.020  1.549
 JLH  C27  C26  aromatic  1.391  0.020  1.391
 JLH  C27  C29  aromatic  1.382  0.020  1.382
 JLH  C17  C18  aromatic  1.394  0.020  1.394
 JLH  C17  C23  aromatic  1.393  0.020  1.393
 JLH  C26  C28  aromatic  1.396  0.020  1.396
 JLH  C18  C21  aromatic  1.389  0.020  1.389
 JLH  C23  C20  aromatic  1.387  0.020  1.387
 JLH  C12  O11  single    1.425  0.020  1.425
 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    1.311  0.020  1.311
 JLH  C28  CL   single    1.732  0.020  1.732
 JLH  C28  C25  aromatic  1.394  0.020  1.394
 JLH  C24  C25  aromatic  1.401  0.020  1.401
 JLH  C24  C07  single    1.479  0.020  1.479
 JLH  C04  N01  aromatic  1.319  0.020  1.319
 JLH  C04  C08  aromatic  1.410  0.020  1.410
 JLH  C25  C30  single    1.499  0.020  1.499
 JLH  N01  C02  aromatic  1.331  0.020  1.331
 JLH  C07  C08  aromatic  1.438  0.020  1.438
 JLH  C07  C06  aromatic  1.360  0.020  1.360
 JLH  C08  C09  aromatic  1.392  0.020  1.392
 JLH  C02  N03  aromatic  1.317  0.020  1.317
 JLH  C06  C10  single    1.493  0.020  1.493
 JLH  C06  S05  aromatic  1.746  0.020  1.746
 JLH  C09  N03  aromatic  1.331  0.020  1.331
 JLH  C09  S05  aromatic  1.727  0.020  1.727
 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  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   106.29  3.000
 JLH  H2   C10  C06  109.50  3.000
 JLH  H1   C10  C06  108.23  3.000
 JLH  H2   C10  C22  109.64  3.000
 JLH  H1   C10  C22  109.44  3.000
 JLH  C06  C10  C22  113.48  3.000
 JLH  H4   C13  H3   107.15  3.000
 JLH  H4   C13  C12  107.07  3.000
 JLH  H3   C13  C12  108.94  3.000
 JLH  H4   C13  C17  109.89  3.000
 JLH  H3   C13  C17  110.47  3.000
 JLH  C12  C13  C17  113.09  3.000
 JLH  C23  C17  C18  118.35  3.000
 JLH  C23  C17  C13  121.13  3.000
 JLH  C18  C17  C13  120.51  3.000
 JLH  H5   C20  C23  119.61  3.000
 JLH  H5   C20  C19  120.16  3.000
 JLH  C23  C20  C19  120.23  3.000
 JLH  H6   C21  C19  120.05  3.000
 JLH  H6   C21  C18  119.82  3.000
 JLH  C19  C21  C18  120.12  3.000
 JLH  H9   C22  H8   107.96  3.000
 JLH  H9   C22  H7   107.43  3.000
 JLH  H8   C22  H7   108.06  3.000
 JLH  H9   C22  C10  111.94  3.000
 JLH  H8   C22  C10  111.05  3.000
 JLH  H7   C22  C10  110.24  3.000
 JLH  C29  C24  C25  119.62  3.000
 JLH  C25  C24  C07  122.17  3.000
 JLH  C29  C24  C07  118.18  3.000
 JLH  O31  C26  C27  124.28  3.000
 JLH  C27  C26  C28  118.25  3.000
 JLH  O31  C26  C28  117.47  3.000
 JLH  C25  C28  CL   119.70  3.000
 JLH  C25  C28  C26  122.82  3.000
 JLH  CL   C28  C26  117.43  3.000
 JLH  C04  N01  C02  118.30  3.000
 JLH  H10  C02  N03  116.64  3.000
 JLH  H10  C02  N01  116.17  3.000
 JLH  N03  C02  N01  127.19  3.000
 JLH  C09  N03  C02  113.87  3.000
 JLH  O11  C04  C08  118.12  3.000
 JLH  C08  C04  N01  120.74  3.000
 JLH  O11  C04  N01  121.07  3.000
 JLH  C09  S05  C06   91.53  3.000
 JLH  C07  C06  S05  112.60  3.000
 JLH  S05  C06  C10  119.00  3.000
 JLH  C07  C06  C10  128.39  3.000
 JLH  C08  C07  C06  111.71  3.000
 JLH  C06  C07  C24  124.32  3.000
 JLH  C08  C07  C24  123.91  3.000
 JLH  C09  C08  C07  113.17  3.000
 JLH  C09  C08  C04  114.53  3.000
 JLH  C07  C08  C04  132.30  3.000
 JLH  C08  C09  S05  110.99  3.000
 JLH  S05  C09  N03  123.64  3.000
 JLH  C08  C09  N03  125.37  3.000
 JLH  H11  C12  C14  108.90  3.000
 JLH  H11  C12  O11  109.97  3.000
 JLH  C14  C12  O11  110.91  3.000
 JLH  H11  C12  C13  109.20  3.000
 JLH  O11  C12  C13  106.19  3.000
 JLH  C14  C12  C13  111.63  3.000
 JLH  O16  C14  O15  128.10  3.000
 JLH  O15  C14  C12  114.16  3.000
 JLH  O16  C14  C12  117.73  3.000
 JLH  H13  C18  C21  119.56  3.000
 JLH  H13  C18  C17  119.51  3.000
 JLH  C21  C18  C17  120.94  3.000
 JLH  H14  C19  C21  120.20  3.000
 JLH  H14  C19  C20  120.36  3.000
 JLH  C21  C19  C20  119.43  3.000
 JLH  H15  C23  C20  119.68  3.000
 JLH  H15  C23  C17  119.39  3.000
 JLH  C20  C23  C17  120.93  3.000
 JLH  C30  C25  C28  119.85  3.000
 JLH  C30  C25  C24  122.32  3.000
 JLH  C28  C25  C24  117.79  3.000
 JLH  H16  C27  C29  119.55  3.000
 JLH  H16  C27  C26  120.69  3.000
 JLH  C29  C27  C26  119.75  3.000
 JLH  H17  C29  C27  118.89  3.000
 JLH  H17  C29  C24  119.35  3.000
 JLH  C27  C29  C24  121.75  3.000
 JLH  H20  C30  H19  107.95  3.000
 JLH  H20  C30  H18  107.78  3.000
 JLH  H19  C30  H18  106.85  3.000
 JLH  H20  C30  C25  111.71  3.000
 JLH  H19  C30  C25  111.28  3.000
 JLH  H18  C30  C25  111.06  3.000
 JLH  C32  O31  C26  118.76  3.000
 JLH  H22  C32  H21  107.00  3.000
 JLH  H22  C32  C33  109.14  3.000
 JLH  H21  C32  C33  111.04  3.000
 JLH  H22  C32  O31  110.76  3.000
 JLH  H21  C32  O31  110.27  3.000
 JLH  C33  C32  O31  108.63  3.000
 JLH  H24  C33  H23  106.20  3.000
 JLH  H24  C33  N34  107.95  3.000
 JLH  H23  C33  N34  113.16  3.000
 JLH  H24  C33  C32  109.14  3.000
 JLH  H23  C33  C32  106.50  3.000
 JLH  N34  C33  C32  113.59  3.000
 JLH  C39  N34  C35  110.37  3.000
 JLH  C39  N34  C33  111.85  3.000
 JLH  C35  N34  C33  114.59  3.000
 JLH  H27  C35  H26  107.14  3.000
 JLH  H27  C35  C36  109.66  3.000
 JLH  H26  C35  C36  107.58  3.000
 JLH  H27  C35  N34  111.84  3.000
 JLH  H26  C35  N34  110.37  3.000
 JLH  C36  C35  N34  110.12  3.000
 JLH  H29  C36  H28  107.00  3.000
 JLH  H29  C36  N37  109.59  3.000
 JLH  H28  C36  N37  111.59  3.000
 JLH  H29  C36  C35  109.30  3.000
 JLH  H28  C36  C35  108.42  3.000
 JLH  N37  C36  C35  110.85  3.000
 JLH  C40  N37  C38  111.93  3.000
 JLH  C38  N37  C36  109.78  3.000
 JLH  C40  N37  C36  111.48  3.000
 JLH  H32  C38  H31  107.18  3.000
 JLH  H32  C38  C39  109.32  3.000
 JLH  H31  C38  C39  108.89  3.000
 JLH  H32  C38  N37  109.24  3.000
 JLH  H31  C38  N37  111.54  3.000
 JLH  C39  C38  N37  110.59  3.000
 JLH  H34  C39  H33  107.05  3.000
 JLH  H34  C39  C38  108.91  3.000
 JLH  H33  C39  C38  109.12  3.000
 JLH  H34  C39  N34  109.12  3.000
 JLH  H33  C39  N34  111.96  3.000
 JLH  C38  C39  N34  110.58  3.000
 JLH  H37  C40  H36  107.74  3.000
 JLH  H37  C40  H35  107.54  3.000
 JLH  H36  C40  H35  107.90  3.000
 JLH  H37  C40  N37  113.32  3.000
 JLH  H36  C40  N37  110.10  3.000
 JLH  H35  C40  N37  110.05  3.000
 JLH  C12  O11  C04  119.67  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
 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  Var_01    N37  C36  C35  N34   -58.22  30.0  1
 JLH  Var_02    N37  C38  C39  N34    57.54  30.0  1
 JLH  Var_03    C38  N37  C36  C35    57.99  30.0  1
 JLH  Var_04    C38  C39  N34  C35   -57.45  30.0  1
 JLH  Var_05    C39  N34  C35  C36    57.59  30.0  1
 JLH  Var_06    C39  C38  N37  C36   -57.42  30.0  1
 JLH  Var_07    C07  C06  C10  C22   122.59  30.0  2
 JLH  Var_08    C18  C17  C13  C12    92.80  30.0  2
 JLH  Var_09    C35  N34  C33  C32    59.37  30.0  3
 JLH  Var_10    H18  C30  C25  C24   122.40  30.0  2
 JLH  Var_11    H35  C40  N37  C36    60.91  30.0  3
 JLH  Var_12    C33  C32  O31  C26  -151.50  30.0  2
 JLH  Var_13    N34  C33  C32  O31    52.60  30.0  2
 JLH  Var_14    H7   C22  C10  C06  -177.46  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

