# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 12:28:32 2022
#   Inital geometry file: a 148 line input string
#   Ligand name: (2~{S})-3-[4-[5-(2-cyclopentyl-6-methoxy-pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methyl-phenoxy]propane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(cc(C)c1OC[C@@H](O)CO)c2noc(n2)c3cc(OC)nc(c3)C4CCCC4
#
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
 JER  JER  "(2~{S})-3-[4-[5-(2-cyclopentyl-6-methoxy-pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methyl-phenoxy]propane-1,2-diol"
  ligand  64  33  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JER
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
 JER  C13  C  CH2   0  -0.499  105.7523  111.3632  69.7580
 JER  C15  C  CR5   0   0.332  106.5984  113.6213  74.0928
 JER  C11  C  CR16  0  -0.375  106.0830  112.5068  71.9643
 JER  C10  C  CR6   0   0.025  105.7330  113.4427  72.9306
 JER  C02  C  CH2   0  -0.149  100.8200  113.2327  68.1262
 JER  C03  C  CH1   0  -0.020  101.5545  111.9323  68.3796
 JER  C04  C  CH2   0  -0.204  102.3236  111.9724  69.6958
 JER  C06  C  CR6   0   0.288  104.1421  113.0794  70.6953
 JER  C07  C  CR6   0   0.047  103.7675  114.0316  71.6496
 JER  C08  C  CH3   0  -0.724  102.5311  114.8609  71.4641
 JER  C09  C  CR16  0  -0.357  104.5795  114.2049  72.7612
 JER  C12  C  CR6   0   0.069  105.3018  112.3155  70.8322
 JER  C14  C  CH3   0  -0.655  106.4386  112.0879  68.6011
 JER  C18  C  CR5   0   0.579  108.1042  113.2646  75.4769
 JER  C20  C  CR6   0   0.066  109.2176  112.7530  76.2679
 JER  C21  C  CR16  0  -0.442  109.6978  111.4900  75.9839
 JER  C22  C  CR6   0   0.544  110.7758  111.0312  76.7488
 JER  C24  C  CH3   0  -0.418  112.3333  109.3147  77.2133
 JER  C26  C  CR6   0   0.335  110.8800  112.9647  77.9690
 JER  C27  C  CR16  0  -0.413  109.8093  113.5108  77.2819
 JER  C28  C  CH1   0  -0.337  111.5893  113.7342  79.0426
 JER  C29  C  CH2   0  -0.415  113.0749  113.9787  78.7588
 JER  C30  C  CH2   0  -0.457  113.6023  114.4635  80.1065
 JER  C31  C  CH2   0  -0.445  112.8278  113.6401  81.1549
 JER  C32  C  CH2   0  -0.429  111.6146  113.0394  80.4137
 JER  N16  N  N     0  -0.149  106.5235  114.6337  74.9089
 JER  N19  N  N     0  -0.465  107.5847  112.7378  74.4203
 JER  N25  N  N     0  -0.477  111.3420  111.7408  77.6974
 JER  O05  O  O2    0  -0.491  103.3744  112.9242  69.5806
 JER  O17  O  O     0  -0.329  107.5128  114.3988  75.8211
 JER  O23  O  O2    0  -0.469  111.2277  109.8099  76.4714
 JER  O33  O  OH1   0  -0.665  100.5997  110.8968  68.4304
 JER  H1   H  HCH2  0   0.244  104.9157  110.7765  69.3755
 JER  H2   H  HCH2  0   0.245  106.4486  110.6467  70.1975
 JER  H3   H  HCR6  0   0.255  106.9839  111.9178  72.0839
 JER  H4   H  HCH2  0   0.205  101.5320  114.0607  68.2165
 JER  H5   H  HCH2  0   0.193  100.0660  113.3717  68.9147
 JER  H6   H  HCH1  0   0.215  102.2746  111.7704  67.5640
 JER  H7   H  HCH2  0   0.230  101.6474  112.2293  70.5202
 JER  H8   H  HCH2  0   0.237  102.7339  110.9770  69.9060
 JER  H9   H  HCH3  0   0.249  101.6220  114.2630  71.5486
 JER  H10  H  HCH3  0   0.252  102.4754  115.6441  72.2185
 JER  H11  H  HCH3  0   0.250  102.5097  115.3379  70.4840
 JER  H12  H  HCR6  0   0.254  104.3012  114.9399  73.5068
 JER  H13  H  HCH3  0   0.232  106.7739  111.3763  67.8461
 JER  H14  H  HCH3  0   0.228  105.7634  112.7937  68.1182
 JER  H15  H  HCH3  0   0.225  107.3107  112.6423  68.9494
 JER  H16  H  HCR6  0   0.279  109.2657  110.8759  75.2061
 JER  H17  H  HCH3  0   0.247  112.5309  108.3204  76.8217
 JER  H18  H  HCH3  0   0.231  113.2199  109.9364  77.0830
 JER  H19  H  HCH3  0   0.231  112.1082  109.2441  78.2782
 JER  H20  H  HCR6  0   0.269  109.4610  114.5050  77.5250
 JER  H21  H  HCH1  0   0.249  111.0984  114.7071  79.1482
 JER  H22  H  HCH2  0   0.223  113.5518  113.0366  78.4753
 JER  H23  H  HCH2  0   0.237  113.2400  114.6912  77.9489
 JER  H24  H  HCH2  0   0.232  114.6834  114.3530  80.1986
 JER  H25  H  HCH2  0   0.224  113.3803  115.5267  80.2228
 JER  H26  H  HCH2  0   0.228  113.4514  112.8465  81.5680
 JER  H27  H  HCH2  0   0.229  112.5197  114.2626  81.9955
 JER  H28  H  HCH2  0   0.239  110.6776  113.1761  80.9548
 JER  H29  H  HCH2  0   0.230  111.7497  111.9657  80.2719
 JER  H30  H  HOH1  0   0.452   99.8060  114.0280  66.6826
 JER  H31  H  HOH1  0   0.452  101.0595  110.0518  68.3993
 JER  O01  O  OH1   0  -0.666  100.2396  113.1857  66.8445

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
 JER  O01  C02  single    1.408  0.020  1.408
 JER  C02  C03  single    1.515  0.020  1.515
 JER  C03  O33  single    1.409  0.020  1.409
 JER  C03  C04  single    1.525  0.020  1.525
 JER  C14  C13  single    1.528  0.020  1.528
 JER  O05  C04  single    1.422  0.020  1.422
 JER  O05  C06  single    1.362  0.020  1.362
 JER  C13  C12  single    1.505  0.020  1.505
 JER  C06  C12  aromatic  1.395  0.020  1.395
 JER  C06  C07  aromatic  1.399  0.020  1.399
 JER  C12  C11  aromatic  1.389  0.020  1.389
 JER  C08  C07  single    1.500  0.020  1.500
 JER  C07  C09  aromatic  1.387  0.020  1.387
 JER  C11  C10  aromatic  1.390  0.020  1.390
 JER  C09  C10  aromatic  1.393  0.020  1.393
 JER  C10  C15  single    1.460  0.020  1.460
 JER  C15  N19  aromatic  1.364  0.020  1.364
 JER  C15  N16  aromatic  1.302  0.020  1.302
 JER  N19  C18  aromatic  1.290  0.020  1.290
 JER  N16  O17  aromatic  1.366  0.020  1.366
 JER  C21  C20  aromatic  1.381  0.020  1.381
 JER  C21  C22  aromatic  1.399  0.020  1.399
 JER  C18  O17  aromatic  1.325  0.020  1.325
 JER  C18  C20  single    1.459  0.020  1.459
 JER  O23  C24  single    1.421  0.020  1.421
 JER  O23  C22  single    1.332  0.020  1.332
 JER  C20  C27  aromatic  1.397  0.020  1.397
 JER  C22  N25  aromatic  1.313  0.020  1.313
 JER  N25  C26  aromatic  1.336  0.020  1.336
 JER  C27  C26  aromatic  1.385  0.020  1.385
 JER  C26  C28  single    1.499  0.020  1.499
 JER  C29  C28  single    1.532  0.020  1.532
 JER  C29  C30  single    1.526  0.020  1.526
 JER  C28  C32  single    1.537  0.020  1.537
 JER  C30  C31  single    1.542  0.020  1.542
 JER  C32  C31  single    1.543  0.020  1.543
 JER  C13  H1   single    0.970  0.020  1.090
 JER  C13  H2   single    0.970  0.020  1.090
 JER  C11  H3   single    0.930  0.020  1.080
 JER  C02  H4   single    0.970  0.020  1.090
 JER  C02  H5   single    0.970  0.020  1.090
 JER  C03  H6   single    0.970  0.020  1.090
 JER  C04  H7   single    0.970  0.020  1.090
 JER  C04  H8   single    0.970  0.020  1.090
 JER  C08  H9   single    0.970  0.020  1.090
 JER  C08  H10  single    0.970  0.020  1.090
 JER  C08  H11  single    0.970  0.020  1.090
 JER  C09  H12  single    0.930  0.020  1.080
 JER  C14  H13  single    0.970  0.020  1.090
 JER  C14  H14  single    0.970  0.020  1.090
 JER  C14  H15  single    0.970  0.020  1.090
 JER  C21  H16  single    0.930  0.020  1.080
 JER  C24  H17  single    0.970  0.020  1.090
 JER  C24  H18  single    0.970  0.020  1.090
 JER  C24  H19  single    0.970  0.020  1.090
 JER  C27  H20  single    0.930  0.020  1.080
 JER  C28  H21  single    0.970  0.020  1.090
 JER  C29  H22  single    0.970  0.020  1.090
 JER  C29  H23  single    0.970  0.020  1.090
 JER  C30  H24  single    0.970  0.020  1.090
 JER  C30  H25  single    0.970  0.020  1.090
 JER  C31  H26  single    0.970  0.020  1.090
 JER  C31  H27  single    0.970  0.020  1.090
 JER  C32  H28  single    0.970  0.020  1.090
 JER  C32  H29  single    0.970  0.020  1.090
 JER  O01  H30  single    0.850  0.020  0.980
 JER  O33  H31  single    0.850  0.020  0.980

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
 JER  H2   C13  H1   106.11  3.000
 JER  H2   C13  C14  109.25  3.000
 JER  H1   C13  C14  109.51  3.000
 JER  H2   C13  C12  108.60  3.000
 JER  H1   C13  C12  111.17  3.000
 JER  C14  C13  C12  112.01  3.000
 JER  N19  C15  N16  113.24  3.000
 JER  N16  C15  C10  124.04  3.000
 JER  N19  C15  C10  122.71  3.000
 JER  H3   C11  C12  118.89  3.000
 JER  H3   C11  C10  119.92  3.000
 JER  C12  C11  C10  121.19  3.000
 JER  C09  C10  C11  119.49  3.000
 JER  C09  C10  C15  121.38  3.000
 JER  C11  C10  C15  119.11  3.000
 JER  H5   C02  H4   106.92  3.000
 JER  H5   C02  O01  111.98  3.000
 JER  H4   C02  O01  111.60  3.000
 JER  H5   C02  C03  108.72  3.000
 JER  H4   C02  C03  108.65  3.000
 JER  O01  C02  C03  108.88  3.000
 JER  H6   C03  O33  111.23  3.000
 JER  H6   C03  C04  108.28  3.000
 JER  O33  C03  C04  109.26  3.000
 JER  H6   C03  C02  108.64  3.000
 JER  C04  C03  C02  111.49  3.000
 JER  O33  C03  C02  107.95  3.000
 JER  H8   C04  H7   107.40  3.000
 JER  H8   C04  O05  110.26  3.000
 JER  H7   C04  O05  111.08  3.000
 JER  H8   C04  C03  109.28  3.000
 JER  H7   C04  C03  110.12  3.000
 JER  O05  C04  C03  108.68  3.000
 JER  O05  C06  C12  119.10  3.000
 JER  C12  C06  C07  121.88  3.000
 JER  O05  C06  C07  118.99  3.000
 JER  C09  C07  C08  120.82  3.000
 JER  C09  C07  C06  118.34  3.000
 JER  C08  C07  C06  120.83  3.000
 JER  H11  C08  H10  107.89  3.000
 JER  H11  C08  H9   107.04  3.000
 JER  H10  C08  H9   107.32  3.000
 JER  H11  C08  C07  111.67  3.000
 JER  H10  C08  C07  110.74  3.000
 JER  H9   C08  C07  111.96  3.000
 JER  H12  C09  C07  119.07  3.000
 JER  H12  C09  C10  120.01  3.000
 JER  C07  C09  C10  120.92  3.000
 JER  C06  C12  C11  118.17  3.000
 JER  C11  C12  C13  120.05  3.000
 JER  C06  C12  C13  121.69  3.000
 JER  H15  C14  H14  107.93  3.000
 JER  H15  C14  H13  107.88  3.000
 JER  H14  C14  H13  107.85  3.000
 JER  H15  C14  C13  111.01  3.000
 JER  H14  C14  C13  111.38  3.000
 JER  H13  C14  C13  110.66  3.000
 JER  O17  C18  N19  112.51  3.000
 JER  O17  C18  C20  120.01  3.000
 JER  N19  C18  C20  127.48  3.000
 JER  C27  C20  C21  119.88  3.000
 JER  C27  C20  C18  121.77  3.000
 JER  C21  C20  C18  118.35  3.000
 JER  H16  C21  C22  121.00  3.000
 JER  H16  C21  C20  121.91  3.000
 JER  C22  C21  C20  117.09  3.000
 JER  O23  C22  N25  119.99  3.000
 JER  N25  C22  C21  123.37  3.000
 JER  O23  C22  C21  116.64  3.000
 JER  H19  C24  H18  108.74  3.000
 JER  H19  C24  H17  109.28  3.000
 JER  H18  C24  H17  109.31  3.000
 JER  H19  C24  O23  111.83  3.000
 JER  H18  C24  O23  111.81  3.000
 JER  H17  C24  O23  105.80  3.000
 JER  N25  C26  C28  116.88  3.000
 JER  C28  C26  C27  121.25  3.000
 JER  N25  C26  C27  121.86  3.000
 JER  H20  C27  C26  120.01  3.000
 JER  H20  C27  C20  121.71  3.000
 JER  C26  C27  C20  118.27  3.000
 JER  H21  C28  C32  108.85  3.000
 JER  H21  C28  C29  108.11  3.000
 JER  C32  C28  C29  102.79  3.000
 JER  H21  C28  C26  108.24  3.000
 JER  C32  C28  C26  114.49  3.000
 JER  C29  C28  C26  114.08  3.000
 JER  H23  C29  H22  107.70  3.000
 JER  H23  C29  C30  113.31  3.000
 JER  H22  C29  C30  110.61  3.000
 JER  H23  C29  C28  112.85  3.000
 JER  H22  C29  C28  109.48  3.000
 JER  C30  C29  C28  102.84  3.000
 JER  H25  C30  H24  106.92  3.000
 JER  H25  C30  C31  110.20  3.000
 JER  H24  C30  C31  112.73  3.000
 JER  H25  C30  C29  109.45  3.000
 JER  H24  C30  C29  112.64  3.000
 JER  C31  C30  C29  104.90  3.000
 JER  H27  C31  H26  106.56  3.000
 JER  H27  C31  C32  111.73  3.000
 JER  H26  C31  C32  110.37  3.000
 JER  H27  C31  C30  111.18  3.000
 JER  H26  C31  C30  111.04  3.000
 JER  C32  C31  C30  106.03  3.000
 JER  H29  C32  H28  107.10  3.000
 JER  H29  C32  C31  110.36  3.000
 JER  H28  C32  C31  112.85  3.000
 JER  H29  C32  C28  109.32  3.000
 JER  H28  C32  C28  111.82  3.000
 JER  C31  C32  C28  105.39  3.000
 JER  O17  N16  C15  104.07  3.000
 JER  C18  N19  C15  102.91  3.000
 JER  C26  N25  C22  119.52  3.000
 JER  C06  O05  C04  115.23  3.000
 JER  N16  O17  C18  107.27  3.000
 JER  C24  O23  C22  118.37  3.000
 JER  H31  O33  C03  108.67  3.000
 JER  H30  O01  C02  108.06  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
 JER  CONST_01  C12  C11  C10  C15   180.00   0.0  0
 JER  CONST_02  C07  C09  C10  C15   180.00   0.0  0
 JER  CONST_03  O17  C18  N19  C15     0.00   0.0  0
 JER  CONST_04  C20  C18  N19  C15   180.00   0.0  0
 JER  CONST_05  C18  O17  N16  C15     0.00   0.0  0
 JER  CONST_06  C07  C06  C12  C11     0.00   0.0  0
 JER  CONST_07  C07  C09  C10  C11     0.00   0.0  0
 JER  CONST_08  N19  C15  C10  C11     0.00   0.0  0
 JER  CONST_09  N16  C15  C10  C11   180.00   0.0  0
 JER  CONST_10  C06  C12  C11  C10     0.00   0.0  0
 JER  CONST_11  C06  C07  C09  C10     0.00   0.0  0
 JER  CONST_12  C18  N19  C15  C10   180.00   0.0  0
 JER  CONST_13  O17  N16  C15  C10   180.00   0.0  0
 JER  CONST_14  C12  C06  C07  C09     0.00   0.0  0
 JER  CONST_15  C12  C11  C10  C09     0.00   0.0  0
 JER  CONST_16  N19  C15  C10  C09   180.00   0.0  0
 JER  CONST_17  N16  C15  C10  C09     0.00   0.0  0
 JER  CONST_18  N16  C15  N19  C18     0.00   0.0  0
 JER  CONST_19  C22  C21  C20  C18   180.00   0.0  0
 JER  CONST_20  C26  C27  C20  C18   180.00   0.0  0
 JER  CONST_21  N25  C22  C21  C20     0.00   0.0  0
 JER  CONST_22  N16  O17  C18  C20   180.00   0.0  0
 JER  CONST_23  N25  C26  C27  C20     0.00   0.0  0
 JER  CONST_24  N19  C18  C20  C21     0.00   0.0  0
 JER  CONST_25  O17  C18  C20  C21   180.00   0.0  0
 JER  CONST_26  C26  C27  C20  C21     0.00   0.0  0
 JER  CONST_27  C26  N25  C22  C21     0.00   0.0  0
 JER  CONST_28  C27  C20  C21  C22     0.00   0.0  0
 JER  CONST_29  C27  C26  N25  C22     0.00   0.0  0
 JER  CONST_30  N19  C18  C20  C27   180.00   0.0  0
 JER  CONST_31  O17  C18  C20  C27     0.00   0.0  0
 JER  CONST_32  N19  C18  O17  N16     0.00   0.0  0
 JER  CONST_33  O17  N16  C15  N19     0.00   0.0  0
 JER  CONST_34  C28  C26  C27  C20   180.00   0.0  0
 JER  CONST_35  C28  C26  N25  C22   180.00   0.0  0
 JER  CONST_36  C07  C06  C12  C13   180.00   0.0  0
 JER  CONST_37  C10  C11  C12  C13   180.00   0.0  0
 JER  CONST_38  O05  C06  C12  C11   180.00   0.0  0
 JER  CONST_39  C08  C07  C09  C10   180.00   0.0  0
 JER  CONST_40  C12  C06  C07  C08   180.00   0.0  0
 JER  CONST_41  O05  C06  C07  C09   180.00   0.0  0
 JER  CONST_42  O23  C22  C21  C20   180.00   0.0  0
 JER  CONST_43  O23  C22  N25  C26   180.00   0.0  0
 JER  CONST_44  H3   C11  C10  C15     0.00   0.0  0
 JER  CONST_45  H12  C09  C10  C15     0.00   0.0  0
 JER  CONST_46  H12  C09  C10  C11   180.00   0.0  0
 JER  CONST_47  H3   C11  C12  C06   180.00   0.0  0
 JER  CONST_48  H12  C09  C07  C06   180.00   0.0  0
 JER  CONST_49  H3   C11  C10  C09   180.00   0.0  0
 JER  CONST_50  H16  C21  C20  C18     0.00   0.0  0
 JER  CONST_51  H20  C27  C20  C18     0.00   0.0  0
 JER  CONST_52  H20  C27  C20  C21   180.00   0.0  0
 JER  CONST_53  H16  C21  C20  C27   180.00   0.0  0
 JER  CONST_54  H20  C27  C26  C28     0.00   0.0  0
 JER  CONST_55  H16  C21  C22  N25   180.00   0.0  0
 JER  CONST_56  H20  C27  C26  N25   180.00   0.0  0
 JER  Var_01    C31  C30  C29  C28    36.70  30.0  1
 JER  Var_02    C30  C31  C32  C28    -9.89  30.0  1
 JER  Var_03    C32  C31  C30  C29   -16.54  30.0  1
 JER  Var_04    H24  C30  C29  C28   159.67  30.0  1
 JER  Var_05    H25  C30  C29  C28   -81.53  30.0  1
 JER  Var_06    H26  C31  C32  C28  -130.23  30.0  1
 JER  Var_07    H27  C31  C32  C28   111.39  30.0  1
 JER  Var_08    H26  C31  C30  C29   103.37  30.0  1
 JER  Var_09    H27  C31  C30  C29  -138.17  30.0  1
 JER  Var_10    H28  C32  C31  C30  -132.19  30.0  1
 JER  Var_11    H29  C32  C31  C30   108.02  30.0  1
 JER  Var_12    H22  C29  C30  C31   -80.12  30.0  1
 JER  Var_13    H23  C29  C30  C31   158.83  30.0  1
 JER  Var_14    H24  C30  C31  C32  -139.45  30.0  1
 JER  Var_15    H25  C30  C31  C32   101.18  30.0  1
 JER  Var_16    C14  C13  C12  C11   -97.99  30.0  2
 JER  Var_17    C12  C06  O05  C04    92.35  30.0  2
 JER  Var_18    C07  C06  O05  C04   -89.69  30.0  2
 JER  Var_19    C14  C13  C12  C06    78.48  30.0  2
 JER  Var_20    C24  O23  C22  C21   179.14  30.0  2
 JER  Var_21    N25  C22  O23  C24    -0.67  30.0  2
 JER  Var_22    H1   C13  C12  C11   139.13  30.0  2
 JER  Var_23    H2   C13  C12  C11    22.76  30.0  2
 JER  Var_24    H1   C13  C12  C06   -44.40  30.0  2
 JER  Var_25    H2   C13  C12  C06  -160.77  30.0  2
 JER  Var_26    H9   C08  C07  C06    68.75  30.0  2
 JER  Var_27    H10  C08  C07  C06  -171.52  30.0  2
 JER  Var_28    H11  C08  C07  C06   -51.26  30.0  2
 JER  Var_29    H9   C08  C07  C09  -112.30  30.0  2
 JER  Var_30    H10  C08  C07  C09     7.43  30.0  2
 JER  Var_31    H11  C08  C07  C09   127.69  30.0  2
 JER  Var_32    C06  O05  C04  C03   179.28  30.0  1
 JER  Var_33    H7   C04  O05  C06    57.98  30.0  3
 JER  Var_34    H8   C04  O05  C06   -60.97  30.0  3
 JER  Var_35    H13  C14  C13  C12   178.83  30.0  3
 JER  Var_36    H14  C14  C13  C12   -61.21  30.0  3
 JER  Var_37    H15  C14  C13  C12    59.08  30.0  3
 JER  Var_38    H17  C24  O23  C22  -179.70  30.0  3
 JER  Var_39    H18  C24  O23  C22   -60.80  30.0  3
 JER  Var_40    H19  C24  O23  C22    61.42  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
 JER  chir_01  C03  C02  O33  C04  positiv
 JER  chir_02  C28  C26  C29  C32  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
 JER  plan-1  C15  0.020
 JER  plan-1  C10  0.020
 JER  plan-1  C18  0.020
 JER  plan-1  C20  0.020
 JER  plan-1  N16  0.020
 JER  plan-1  N19  0.020
 JER  plan-1  O17  0.020
 JER  plan-2  C13  0.020
 JER  plan-2  C15  0.020
 JER  plan-2  C11  0.020
 JER  plan-2  C10  0.020
 JER  plan-2  C06  0.020
 JER  plan-2  C07  0.020
 JER  plan-2  C08  0.020
 JER  plan-2  C09  0.020
 JER  plan-2  C12  0.020
 JER  plan-2  O05  0.020
 JER  plan-2  H3   0.020
 JER  plan-2  H12  0.020
 JER  plan-3  C18  0.020
 JER  plan-3  C20  0.020
 JER  plan-3  C21  0.020
 JER  plan-3  C22  0.020
 JER  plan-3  C26  0.020
 JER  plan-3  C27  0.020
 JER  plan-3  C28  0.020
 JER  plan-3  N25  0.020
 JER  plan-3  O23  0.020
 JER  plan-3  H16  0.020
 JER  plan-3  H20  0.020

