# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 01:57:07 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[2-[(~{Z})-[5-[(~{Z})-[(3~{S},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1[C@H](C=C)C(/NC1=O)=C/C2=N\C(=C/c3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
#
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
 JRA  JRA  '3-[2-[(~{Z})-[5-[(~{Z})-[(3~{S},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid'  ligand  77  43  .  2021-08-12  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_JRA
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
 JRA  CHA  C  C1     0  -0.487   2.3408   0.2294  -0.6960
 JRA  NA   N  NR15   0  -0.770   0.5504  -1.3732  -0.3676
 JRA  C1A  C  CR5    0   0.356   1.8535  -1.1002  -0.6531
 JRA  C2A  C  CR5    0   0.044   2.5084  -2.3254  -0.8461
 JRA  C3A  C  CR5    0  -0.045   1.5465  -3.3350  -0.6876
 JRA  C4A  C  CR5    0   0.386   0.3271  -2.7109  -0.3848
 JRA  CMA  C  CH3    0  -0.754   1.7843  -4.8049  -0.7666
 JRA  CAA  C  CH2    0  -0.535   3.9659  -2.5193  -1.1018
 JRA  CBA  C  CH2    0  -0.579   4.7409  -2.8012   0.1837
 JRA  CGA  C  C      0   0.415   6.2494  -3.0507   0.0030
 JRA  O1A  O  O      0  -0.606   6.7026  -3.0613  -1.1582
 JRA  O2A  O  OC    -1  -0.629   6.8993  -3.2286   1.0543
 JRA  CHB  C  C1     0  -0.447  -0.9509  -3.2944  -0.1281
 JRA  NB   N  NR15   0  -0.781  -2.0089  -1.4596   1.1061
 JRA  C1B  C  CR5    0   0.424  -1.9999  -2.7004   0.4870
 JRA  C2B  C  CR5    0   0.026  -3.3526  -3.2173   0.5812
 JRA  C3B  C  CR5    0  -0.061  -4.1211  -2.3030   1.2312
 JRA  C4B  C  CR5    0   0.502  -3.2464  -1.1793   1.6316
 JRA  CMB  C  CH3    0  -0.765  -3.7596  -4.5128  -0.0224
 JRA  CAB  C  C1     0  -0.247  -5.5445  -2.3823   1.4791
 JRA  CBB  C  C2     0  -0.539  -6.3138  -1.4665   2.0752
 JRA  OB   O  O      0  -0.451  -3.5075  -0.1920   2.2946
 JRA  NC   N  NR15   0  -0.703  -2.5789   1.0218  -0.9749
 JRA  C1C  C  CR5    0   0.552  -3.8101   0.4553  -1.1679
 JRA  C2C  C  CR15   0  -0.388  -4.8297   1.3975  -0.5622
 JRA  C3C  C  CR15   0  -0.427  -4.0556   2.7275  -0.4113
 JRA  C4C  C  CR5    0   0.465  -2.6087   2.2866  -0.4616
 JRA  CAC  C  C1     0  -0.117  -4.3089   3.6975  -1.5280
 JRA  CBC  C  C2     0  -0.534  -4.7938   4.9195  -1.3519
 JRA  ND   N  N      0  -0.629   0.1987   1.3469  -0.4596
 JRA  C1D  C  CR5    0   0.311  -0.1650   2.6011  -0.2704
 JRA  C2D  C  CR5    0  -0.041   0.9838   3.4963  -0.2269
 JRA  C3D  C  CR5    0   0.095   2.0788   2.7154  -0.4320
 JRA  C4D  C  CR5    0   0.298   1.5797   1.3559  -0.5566
 JRA  CGD  C  C      0   0.415   5.6659   3.3054   0.9920
 JRA  O1D  O  OC    -1  -0.629   6.2261   3.1065   2.0902
 JRA  O2D  O  O      0  -0.605   6.1922   3.7846  -0.0308
 JRA  H1   H  H      0   0.266   3.4099   0.3524  -0.8243
 JRA  H3   H  HNR5   0   0.413  -0.1184  -0.6136  -0.3102
 JRA  H4   H  HCH3   0   0.247   2.1291  -5.2109   0.1871
 JRA  H5   H  HCH3   0   0.245   0.8823  -5.3514  -1.0421
 JRA  H6   H  HCH3   0   0.245   2.5484  -5.0403  -1.5079
 JRA  H7   H  HCH2   0   0.234   4.1070  -3.3467  -1.8009
 JRA  H8   H  HCH2   0   0.233   4.3811  -1.6385  -1.5958
 JRA  H9   H  HCH2   0   0.227   4.6056  -1.9687   0.8826
 JRA  H10  H  HCH2   0   0.232   4.3077  -3.6712   0.6901
 JRA  H12  H  H      0   0.272  -1.0983  -4.3107  -0.4714
 JRA  H14  H  HCH3   0   0.260  -3.1818  -5.3384   0.3965
 JRA  H15  H  HCH3   0   0.262  -4.8123  -4.7272   0.1444
 JRA  H16  H  HCH3   0   0.263  -3.5867  -4.5123  -1.0995
 JRA  H17  H  H      0   0.245  -6.0257  -3.2883   1.1255
 JRA  H18  H  H      0   0.250  -5.9308  -0.5342   2.4615
 JRA  H19  H  H      0   0.244  -7.3742  -1.6455   2.1900
 JRA  H20  H  HNR5   0   0.416  -1.7011   0.5763  -1.2093
 JRA  H21  H  HCR5   0   0.307  -5.0192   1.0121   0.4460
 JRA  H22  H  HCR5   0   0.295  -4.2812   3.2069   0.5424
 JRA  H27  H  H      0   0.263  -4.0618   3.3548  -2.5293
 JRA  H28  H  H      0   0.240  -5.0481   5.2935  -0.3673
 JRA  H29  H  H      0   0.243  -4.9537   5.5889  -2.1865
 JRA  H36  H  HCH2   0   0.231   4.0572   2.5288  -1.1945
 JRA  H37  H  HCH2   0   0.237   3.6091   4.1543  -0.7489
 JRA  H38  H  HCH2   0   0.231   3.6343   3.5041   1.6732
 JRA  H39  H  HCH2   0   0.226   4.0706   1.8790   1.2442
 JRA  H2   H  HNR5   0   0.401  -1.1854  -0.9919   1.4520
 JRA  CMD  C  CH3    0  -0.760   0.9137   4.9689  -0.0127
 JRA  CHD  C  C1     0  -0.488  -1.5286   3.0360  -0.1552
 JRA  CMC  C  CH3    0  -0.661  -6.1468   1.4406  -1.3129
 JRA  H24  H  HCH3   0   0.244  -6.6089   0.4538  -1.3196
 JRA  H25  H  HCH3   0   0.244  -6.8388   2.1279  -0.8274
 JRA  H26  H  HCH3   0   0.233  -6.0242   1.7634  -2.3464
 JRA  H30  H  H      0   0.257  -1.7125   4.0556   0.1588
 JRA  H33  H  HCH3   0   0.241   0.2437   5.4486  -0.7291
 JRA  H34  H  HCH3   0   0.243   0.5418   5.2148   0.9844
 JRA  H35  H  HCH3   0   0.249   1.8936   5.4328  -0.1184
 JRA  CAD  C  CH2    0  -0.545   3.5164   3.1104  -0.4436
 JRA  OC   O  O      0  -0.429  -4.0058  -0.6088  -1.7065
 JRA  CBD  C  CH2    0  -0.578   4.1772   2.9203   0.9219

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
 JRA  CBC  CAC  double    1.326  0.020  1.326
 JRA  CAC  C3C  single    1.501  0.020  1.501
 JRA  C3C  C2C  single    1.546  0.020  1.546
 JRA  C3C  C4C  single    1.513  0.020  1.513
 JRA  C2C  CMC  single    1.517  0.020  1.517
 JRA  C2C  C1C  single    1.515  0.020  1.515
 JRA  CMD  C2D  single    1.490  0.020  1.490
 JRA  C4C  CHD  double    1.350  0.020  1.350
 JRA  C4C  NC   single    1.365  0.020  1.365
 JRA  CHD  C1D  single    1.436  0.020  1.436
 JRA  O2D  CGD  deloc     1.246  0.020  1.246
 JRA  C1C  NC   single    1.369  0.020  1.369
 JRA  C1C  OC   double    1.209  0.020  1.209
 JRA  O1D  CGD  deloc     1.249  0.020  1.249
 JRA  C2D  C1D  single    1.457  0.020  1.457
 JRA  C2D  C3D  double    1.360  0.020  1.360
 JRA  CGD  CBD  single    1.539  0.020  1.539
 JRA  C1D  ND   double    1.320  0.020  1.320
 JRA  C3D  CAD  single    1.491  0.020  1.491
 JRA  C3D  C4D  single    1.454  0.020  1.454
 JRA  CAD  CBD  single    1.529  0.020  1.529
 JRA  ND   C4D  single    1.384  0.020  1.384
 JRA  C4D  CHA  double    1.367  0.020  1.367
 JRA  CHA  C1A  single    1.417  0.020  1.417
 JRA  C1A  NA   aromatic  1.362  0.020  1.362
 JRA  C1A  C2A  aromatic  1.403  0.020  1.403
 JRA  NA   C4A  aromatic  1.356  0.020  1.356
 JRA  O1A  CGA  deloc     1.247  0.020  1.247
 JRA  C2A  CAA  single    1.492  0.020  1.492
 JRA  C2A  C3A  aromatic  1.403  0.020  1.403
 JRA  C4A  CHB  single    1.428  0.020  1.428
 JRA  C4A  C3A  aromatic  1.403  0.020  1.403
 JRA  CAA  CBA  single    1.527  0.020  1.527
 JRA  CHB  C1B  double    1.353  0.020  1.353
 JRA  CBA  CGA  single    1.540  0.020  1.540
 JRA  C3A  CMA  single    1.491  0.020  1.491
 JRA  CGA  O2A  deloc     1.249  0.020  1.249
 JRA  C1B  NB   single    1.387  0.020  1.387
 JRA  C1B  C2B  single    1.451  0.020  1.451
 JRA  NB   C4B  single    1.373  0.020  1.373
 JRA  CMB  C2B  single    1.486  0.020  1.486
 JRA  C2B  C3B  double    1.360  0.020  1.360
 JRA  C4B  C3B  single    1.479  0.020  1.479
 JRA  C4B  OB   double    1.218  0.020  1.218
 JRA  C3B  CAB  single    1.447  0.020  1.447
 JRA  CAB  CBB  double    1.336  0.020  1.336
 JRA  CHA  H1   single    0.930  0.020  1.080
 JRA  NA   H3   single    0.860  0.020  1.020
 JRA  CMA  H4   single    0.970  0.020  1.090
 JRA  CMA  H5   single    0.970  0.020  1.090
 JRA  CMA  H6   single    0.970  0.020  1.090
 JRA  CAA  H7   single    0.970  0.020  1.090
 JRA  CAA  H8   single    0.970  0.020  1.090
 JRA  CBA  H9   single    0.970  0.020  1.090
 JRA  CBA  H10  single    0.970  0.020  1.090
 JRA  CHB  H12  single    0.930  0.020  1.080
 JRA  CMB  H14  single    0.970  0.020  1.090
 JRA  CMB  H15  single    0.970  0.020  1.090
 JRA  CMB  H16  single    0.970  0.020  1.090
 JRA  CAB  H17  single    0.930  0.020  1.080
 JRA  CBB  H18  single    0.930  0.020  1.080
 JRA  CBB  H19  single    0.930  0.020  1.080
 JRA  NC   H20  single    0.860  0.020  1.020
 JRA  C2C  H21  single    0.970  0.020  1.090
 JRA  C3C  H22  single    0.970  0.020  1.090
 JRA  CMC  H24  single    0.970  0.020  1.090
 JRA  CMC  H25  single    0.970  0.020  1.090
 JRA  CMC  H26  single    0.970  0.020  1.090
 JRA  CAC  H27  single    0.930  0.020  1.080
 JRA  CBC  H28  single    0.930  0.020  1.080
 JRA  CBC  H29  single    0.930  0.020  1.080
 JRA  CHD  H30  single    0.930  0.020  1.080
 JRA  CMD  H33  single    0.970  0.020  1.090
 JRA  CMD  H34  single    0.970  0.020  1.090
 JRA  CMD  H35  single    0.970  0.020  1.090
 JRA  CAD  H36  single    0.970  0.020  1.090
 JRA  CAD  H37  single    0.970  0.020  1.090
 JRA  CBD  H38  single    0.970  0.020  1.090
 JRA  CBD  H39  single    0.970  0.020  1.090
 JRA  NB   H2   single    0.890  0.020  1.040

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
 JRA  H1   CHA  C4D  117.90  3.000
 JRA  H1   CHA  C1A  116.70  3.000
 JRA  C4D  CHA  C1A  125.37  3.000
 JRA  H3   NA   C4A  129.13  3.000
 JRA  H3   NA   C1A  119.54  3.000
 JRA  C4A  NA   C1A  110.65  3.000
 JRA  C2A  C1A  NA   107.49  3.000
 JRA  C2A  C1A  CHA  130.92  3.000
 JRA  NA   C1A  CHA  121.58  3.000
 JRA  CAA  C2A  C3A  126.53  3.000
 JRA  C3A  C2A  C1A  107.03  3.000
 JRA  CAA  C2A  C1A  126.37  3.000
 JRA  CMA  C3A  C4A  126.05  3.000
 JRA  CMA  C3A  C2A  126.43  3.000
 JRA  C4A  C3A  C2A  107.47  3.000
 JRA  CHB  C4A  C3A  129.41  3.000
 JRA  C3A  C4A  NA   107.36  3.000
 JRA  CHB  C4A  NA   123.23  3.000
 JRA  H6   CMA  H5   107.44  3.000
 JRA  H6   CMA  H4   106.98  3.000
 JRA  H5   CMA  H4   107.19  3.000
 JRA  H6   CMA  C3A  111.14  3.000
 JRA  H5   CMA  C3A  112.06  3.000
 JRA  H4   CMA  C3A  111.75  3.000
 JRA  H8   CAA  H7   105.80  3.000
 JRA  H8   CAA  CBA  109.67  3.000
 JRA  H7   CAA  CBA  109.47  3.000
 JRA  H8   CAA  C2A  110.13  3.000
 JRA  H7   CAA  C2A  109.53  3.000
 JRA  CBA  CAA  C2A  112.04  3.000
 JRA  H10  CBA  H9   105.05  3.000
 JRA  H10  CBA  CGA  108.23  3.000
 JRA  H9   CBA  CGA  108.61  3.000
 JRA  H10  CBA  CAA  109.56  3.000
 JRA  H9   CBA  CAA  109.52  3.000
 JRA  CGA  CBA  CAA  115.36  3.000
 JRA  O2A  CGA  O1A  126.43  3.000
 JRA  O2A  CGA  CBA  115.74  3.000
 JRA  O1A  CGA  CBA  117.83  3.000
 JRA  H12  CHB  C1B  116.77  3.000
 JRA  H12  CHB  C4A  116.64  3.000
 JRA  C1B  CHB  C4A  126.58  3.000
 JRA  H2   NB   C4B  120.67  3.000
 JRA  H2   NB   C1B  124.26  3.000
 JRA  C4B  NB   C1B  111.06  3.000
 JRA  C2B  C1B  NB   106.48  3.000
 JRA  C2B  C1B  CHB  126.56  3.000
 JRA  NB   C1B  CHB  126.92  3.000
 JRA  CMB  C2B  C3B  128.73  3.000
 JRA  C3B  C2B  C1B  108.56  3.000
 JRA  CMB  C2B  C1B  122.65  3.000
 JRA  CAB  C3B  C4B  125.24  3.000
 JRA  CAB  C3B  C2B  126.93  3.000
 JRA  C4B  C3B  C2B  107.82  3.000
 JRA  OB   C4B  C3B  129.53  3.000
 JRA  OB   C4B  NB   124.54  3.000
 JRA  C3B  C4B  NB   105.92  3.000
 JRA  H16  CMB  H15  107.76  3.000
 JRA  H16  CMB  H14  107.18  3.000
 JRA  H15  CMB  H14  107.74  3.000
 JRA  H16  CMB  C2B  110.93  3.000
 JRA  H15  CMB  C2B  112.01  3.000
 JRA  H14  CMB  C2B  111.01  3.000
 JRA  H17  CAB  CBB  117.53  3.000
 JRA  H17  CAB  C3B  115.23  3.000
 JRA  CBB  CAB  C3B  127.24  3.000
 JRA  H19  CBB  H18  116.92  3.000
 JRA  H19  CBB  CAB  119.90  3.000
 JRA  H18  CBB  CAB  123.18  3.000
 JRA  H20  NC   C4C  120.93  3.000
 JRA  H20  NC   C1C  124.42  3.000
 JRA  C4C  NC   C1C  114.63  3.000
 JRA  OC   C1C  C2C  128.09  3.000
 JRA  OC   C1C  NC   124.94  3.000
 JRA  C2C  C1C  NC   106.95  3.000
 JRA  H21  C2C  CMC  108.37  3.000
 JRA  H21  C2C  C3C  107.41  3.000
 JRA  CMC  C2C  C3C  117.30  3.000
 JRA  H21  C2C  C1C  105.40  3.000
 JRA  CMC  C2C  C1C  113.85  3.000
 JRA  C3C  C2C  C1C  103.71  3.000
 JRA  H22  C3C  CAC  109.36  3.000
 JRA  H22  C3C  C4C  110.79  3.000
 JRA  CAC  C3C  C4C  108.96  3.000
 JRA  H22  C3C  C2C  111.08  3.000
 JRA  C4C  C3C  C2C  102.99  3.000
 JRA  CAC  C3C  C2C  113.50  3.000
 JRA  CHD  C4C  C3C  126.56  3.000
 JRA  CHD  C4C  NC   125.60  3.000
 JRA  C3C  C4C  NC   107.66  3.000
 JRA  H27  CAC  CBC  119.73  3.000
 JRA  H27  CAC  C3C  116.33  3.000
 JRA  CBC  CAC  C3C  123.94  3.000
 JRA  H29  CBC  H28  116.93  3.000
 JRA  H29  CBC  CAC  121.44  3.000
 JRA  H28  CBC  CAC  121.63  3.000
 JRA  C4D  ND   C1D  106.19  3.000
 JRA  C2D  C1D  ND   111.77  3.000
 JRA  ND   C1D  CHD  124.13  3.000
 JRA  C2D  C1D  CHD  124.08  3.000
 JRA  CMD  C2D  C3D  128.82  3.000
 JRA  C3D  C2D  C1D  106.11  3.000
 JRA  CMD  C2D  C1D  125.07  3.000
 JRA  CAD  C3D  C4D  125.33  3.000
 JRA  C4D  C3D  C2D  105.86  3.000
 JRA  CAD  C3D  C2D  128.70  3.000
 JRA  C3D  C4D  ND   110.03  3.000
 JRA  ND   C4D  CHA  123.87  3.000
 JRA  C3D  C4D  CHA  126.05  3.000
 JRA  O2D  CGD  O1D  126.41  3.000
 JRA  O1D  CGD  CBD  115.73  3.000
 JRA  O2D  CGD  CBD  117.86  3.000
 JRA  H35  CMD  H34  107.40  3.000
 JRA  H35  CMD  H33  107.53  3.000
 JRA  H34  CMD  H33  106.92  3.000
 JRA  H35  CMD  C2D  111.39  3.000
 JRA  H34  CMD  C2D  111.71  3.000
 JRA  H33  CMD  C2D  111.64  3.000
 JRA  H30  CHD  C1D  118.02  3.000
 JRA  H30  CHD  C4C  116.93  3.000
 JRA  C1D  CHD  C4C  125.00  3.000
 JRA  H26  CMC  H25  107.90  3.000
 JRA  H26  CMC  H24  108.07  3.000
 JRA  H25  CMC  H24  107.74  3.000
 JRA  H26  CMC  C2C  112.34  3.000
 JRA  H25  CMC  C2C  110.42  3.000
 JRA  H24  CMC  C2C  110.22  3.000
 JRA  H37  CAD  H36  105.94  3.000
 JRA  H37  CAD  CBD  109.40  3.000
 JRA  H36  CAD  CBD  109.49  3.000
 JRA  H37  CAD  C3D  109.71  3.000
 JRA  H36  CAD  C3D  109.96  3.000
 JRA  CBD  CAD  C3D  112.14  3.000
 JRA  H39  CBD  H38  104.87  3.000
 JRA  H39  CBD  CGD  108.58  3.000
 JRA  H38  CBD  CGD  108.34  3.000
 JRA  H39  CBD  CAD  109.82  3.000
 JRA  H38  CBD  CAD  109.39  3.000
 JRA  CGD  CBD  CAD  115.31  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
 JRA  CONST_01  C3A  C2A  C1A  NA      0.00   0.0  0
 JRA  CONST_02  C2A  C3A  C4A  NA      0.00   0.0  0
 JRA  CONST_03  C3A  C4A  NA   C1A     0.00   0.0  0
 JRA  CONST_04  C4A  C3A  C2A  C1A     0.00   0.0  0
 JRA  CONST_05  C4A  NA   C1A  C2A     0.00   0.0  0
 JRA  CONST_06  C3B  C4B  NB   C1B     0.00   0.0  0
 JRA  CONST_07  C4C  NC   C1C  C2C     0.00   0.0  0
 JRA  CONST_08  C4A  NA   C1A  CHA   180.00   0.0  0
 JRA  CONST_09  C3A  C2A  C1A  CHA   180.00   0.0  0
 JRA  CONST_10  CAA  C2A  C1A  NA    180.00   0.0  0
 JRA  CONST_11  CMA  C3A  C4A  NA    180.00   0.0  0
 JRA  CONST_12  CHB  C4A  NA   C1A   180.00   0.0  0
 JRA  CONST_13  CMA  C3A  C2A  C1A   180.00   0.0  0
 JRA  CONST_14  CHB  C4A  C3A  C2A   180.00   0.0  0
 JRA  CONST_15  CAA  C2A  C3A  C4A   180.00   0.0  0
 JRA  CONST_16  OB   C4B  NB   C1B   180.00   0.0  0
 JRA  CONST_17  OC   C1C  NC   C4C   180.00   0.0  0
 JRA  CONST_18  H3   NA   C1A  C2A   180.00   0.0  0
 JRA  CONST_20  H20  NC   C1C  C2C   180.00   0.0  0
 JRA  CONST_21  H28  CBC  CAC  C3C     0.00   0.0  0
 JRA  CONST_22  H29  CBC  CAC  C3C   180.00   0.0  0
 JRA  Var_01    C3C  C4C  NC   C1C    -6.31  30.0  1
 JRA  Var_02    C4D  CHA  C1A  NA     -4.72  30.0  2
 JRA  Var_03    C1B  CHB  C4A  NA    -18.31  30.0  2
 JRA  Var_04    C3D  C4D  CHA  C1A   171.85  30.0  2
 JRA  Var_05    NB   C1B  CHB  C4A    -6.78  30.0  2
 JRA  Var_06    C1D  CHD  C4C  NC     -2.64  30.0  2
 JRA  Var_07    C2D  C1D  CHD  C4C   165.67  30.0  2
 JRA  Var_08    CBA  CAA  C2A  C1A    94.59  30.0  2
 JRA  Var_09    CBB  CAB  C3B  C2B  -177.44  30.0  2
 JRA  Var_10    CBD  CAD  C3D  C2D    93.88  30.0  3
 JRA  Var_11    H4   CMA  C3A  C2A    84.59  30.0  2
 JRA  Var_12    H14  CMB  C2B  C1B    60.03  30.0  3
 JRA  Var_13    H33  CMD  C2D  C1D   -54.17  30.0  3
 JRA  Var_14    CGA  CBA  CAA  C2A   178.45  30.0  3
 JRA  Var_15    CGD  CBD  CAD  C3D   179.94  30.0  3
 JRA  Var_16    H18  CBB  CAB  C3B    -0.78   0.0  2
 JRA  Var_17    O1A  CGA  CBA  CAA    -3.01  30.0  3
 JRA  Var_18    O2D  CGD  CBD  CAD     2.89  30.0  2

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
 JRA  chir_01  C2C  C3C  CMC  C1C  negativ
 JRA  chir_02  C3C  CAC  C2C  C4C  negativ

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
 JRA  plan-1  CHA  0.020
 JRA  plan-1  NA   0.020
 JRA  plan-1  C1A  0.020
 JRA  plan-1  C2A  0.020
 JRA  plan-1  C3A  0.020
 JRA  plan-1  C4A  0.020
 JRA  plan-1  CMA  0.020
 JRA  plan-1  CAA  0.020
 JRA  plan-1  CHB  0.020
 JRA  plan-1  H3   0.020
 JRA  plan-2  C3C  0.020
 JRA  plan-2  CAC  0.020
 JRA  plan-2  CBC  0.020
 JRA  plan-2  H27  0.020
 JRA  plan-2  H28  0.020
 JRA  plan-2  H29  0.020
 JRA  plan-3  C3B  0.020
 JRA  plan-3  CAB  0.020
 JRA  plan-3  CBB  0.020
 JRA  plan-3  H17  0.020
 JRA  plan-3  H18  0.020
 JRA  plan-3  H19  0.020
 JRA  plan-4  CHB  0.020
 JRA  plan-4  NB   0.020
 JRA  plan-4  C1B  0.020
 JRA  plan-4  C2B  0.020
 JRA  plan-4  C3B  0.020
 JRA  plan-4  C4B  0.020
 JRA  plan-4  CMB  0.020
 JRA  plan-4  CAB  0.020
 JRA  plan-4  OB   0.020
 JRA  plan-4  H2   0.020
 JRA  plan-5  CHA  0.020
 JRA  plan-5  ND   0.020
 JRA  plan-5  C1D  0.020
 JRA  plan-5  C2D  0.020
 JRA  plan-5  C3D  0.020
 JRA  plan-5  C4D  0.020
 JRA  plan-5  CMD  0.020
 JRA  plan-5  CHD  0.020
 JRA  plan-5  CAD  0.020
 JRA  plan-6  NC   0.020
 JRA  plan-6  C1C  0.020
 JRA  plan-6  C2C  0.020
 JRA  plan-6  C4C  0.020
 JRA  plan-6  H20  0.020
 JRA  plan-6  OC   0.020
 JRA  plan-7  CBA  0.020
 JRA  plan-7  CGA  0.020
 JRA  plan-7  O1A  0.020
 JRA  plan-7  O2A  0.020
 JRA  plan-8  CGD  0.020
 JRA  plan-8  O1D  0.020
 JRA  plan-8  O2D  0.020
 JRA  plan-8  CBD  0.020

