# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 20:44:12 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: (3R)-3-(dodecanoyloxy)tetradecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCC[C@H](CC(O)=O)OC(=O)CCCCCCCCCCC
#
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
 2IL  2IL  '(3R)-3-(dodecanoyloxy)tetradecanoic acid'  ligand  80  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2IL
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
 2IL  C1    C  C     0   0.558   -0.7933   5.5391  -0.7284
 2IL  O1    O  OH1   0  -0.598   -0.3781   6.8031  -0.7049
 2IL  C2    C  CH2   0  -0.623   -1.0373   5.0345   0.6689
 2IL  O2    O  O     0  -0.433   -0.9446   4.9194  -1.7498
 2IL  C3    C  CH1   0   0.022   -1.3742   3.5571   0.8001
 2IL  O3    O  O2    0  -0.468   -0.3606   2.7509   0.1790
 2IL  C4    C  CH2   0  -0.444   -2.7143   3.1492   0.2096
 2IL  O4    O  O     0  -0.454    0.9934   2.8787   1.9544
 2IL  C5    C  CH2   0  -0.419   -3.0968   1.7097   0.5322
 2IL  C6    C  CH2   0  -0.414   -4.4908   1.3466   0.0346
 2IL  C7    C  CH2   0  -0.411   -4.8820  -0.0899   0.3577
 2IL  C8    C  CH2   0  -0.411   -6.2796  -0.4602  -0.1241
 2IL  C9    C  CH2   0  -0.411   -6.6681  -1.8953   0.2090
 2IL  C10   C  CH2   0  -0.411   -8.0677  -2.2703  -0.2636
 2IL  C11   C  CH2   0  -0.410   -8.4523  -3.7048   0.0769
 2IL  C12   C  CH2   0  -0.405   -9.8535  -4.0837  -0.3875
 2IL  C13   C  CH2   0  -0.418  -10.2332  -5.5200  -0.0475
 2IL  C14   C  CH3   0  -0.662  -11.6365  -5.8911  -0.5073
 2IL  C15   C  C     0   0.609    0.7581   2.4775   0.8414
 2IL  C16   C  CH2   0  -0.585    1.6775   1.6122   0.0224
 2IL  C17   C  CH2   0  -0.418    2.9676   1.2410   0.7355
 2IL  C18   C  CH2   0  -0.416    3.8724   0.3771  -0.1333
 2IL  C19   C  CH2   0  -0.413    5.1737   0.0005   0.5635
 2IL  C20   C  CH2   0  -0.412    6.0925  -0.8579  -0.2956
 2IL  C21   C  CH2   0  -0.412    7.3959  -1.2245   0.4034
 2IL  C22   C  CH2   0  -0.412    8.3216  -2.0806  -0.4509
 2IL  C23   C  CH2   0  -0.411    9.6267  -2.4373   0.2503
 2IL  C24   C  CH2   0  -0.407   10.5561  -3.2926  -0.6005
 2IL  C25   C  CH2   0  -0.418   11.8646  -3.6415   0.0990
 2IL  C26   C  CH3   0  -0.664   12.7841  -4.4985  -0.7593
 2IL  HO1   H  HOH1  0   0.479   -0.2334   7.1192  -1.6091
 2IL  H2    H  HCH2  0   0.298   -0.1630   5.2756   1.2786
 2IL  H2A   H  HCH2  0   0.301   -1.8545   5.6193   1.1026
 2IL  H3    H  HCH1  0   0.258   -1.3992   3.3344   1.8713
 2IL  H4    H  HCH2  0   0.229   -3.4665   3.8225   0.6317
 2IL  H4A   H  HCH2  0   0.240   -2.7263   3.3085  -0.8702
 2IL  H5    H  HCH2  0   0.219   -2.3679   1.0228   0.0929
 2IL  H5A   H  HCH2  0   0.212   -3.0497   1.5569   1.6161
 2IL  H6    H  HCH2  0   0.208   -5.2236   2.0306   0.4763
 2IL  H6A   H  HCH2  0   0.210   -4.5436   1.5031  -1.0484
 2IL  H7    H  HCH2  0   0.207   -4.1516  -0.7733  -0.0890
 2IL  H7A   H  HCH2  0   0.207   -4.8196  -0.2458   1.4404
 2IL  H8    H  HCH2  0   0.206   -7.0095   0.2254   0.3204
 2IL  H8A   H  HCH2  0   0.206   -6.3428  -0.3090  -1.2074
 2IL  H9    H  HCH2  0   0.206   -5.9394  -2.5807  -0.2377
 2IL  H9A   H  HCH2  0   0.206   -6.5997  -2.0455   1.2922
 2IL  H10   H  HCH2  0   0.205   -8.7964  -1.5840   0.1817
 2IL  H10A  H  HCH2  0   0.206   -8.1369  -2.1237  -1.3472
 2IL  H11   H  HCH2  0   0.205   -7.7247  -4.3906  -0.3711
 2IL  H11A  H  HCH2  0   0.205   -8.3782  -3.8511   1.1603
 2IL  H12   H  HCH2  0   0.205  -10.5822  -3.4002   0.0623
 2IL  H12A  H  HCH2  0   0.205   -9.9299  -3.9366  -1.4707
 2IL  H13   H  HCH2  0   0.209   -9.5079  -6.2022  -0.5018
 2IL  H13A  H  HCH2  0   0.210  -10.1517  -5.6687   1.0338
 2IL  H14   H  HCH3  0   0.225  -11.8758  -6.9274  -0.2658
 2IL  H14A  H  HCH3  0   0.215  -12.3892  -5.2593  -0.0320
 2IL  H14B  H  HCH3  0   0.215  -11.7430  -5.7722  -1.5873
 2IL  H16   H  HCH2  0   0.271    1.1300   0.7118  -0.2742
 2IL  H16A  H  HCH2  0   0.272    1.8953   2.1387  -0.9126
 2IL  H17   H  HCH2  0   0.224    3.5039   2.1482   1.0270
 2IL  H17A  H  HCH2  0   0.224    2.7377   0.7084   1.6622
 2IL  H18   H  HCH2  0   0.212    3.3399  -0.5344  -0.4266
 2IL  H18A  H  HCH2  0   0.212    4.0999   0.9068  -1.0649
 2IL  H19   H  HCH2  0   0.208    5.7018   0.9137   0.8601
 2IL  H19A  H  HCH2  0   0.209    4.9453  -0.5304   1.4943
 2IL  H20   H  HCH2  0   0.207    5.5674  -1.7739  -0.5891
 2IL  H20A  H  HCH2  0   0.207    6.3181  -0.3285  -1.2281
 2IL  H21   H  HCH2  0   0.206    7.9183  -0.3073   0.6977
 2IL  H21A  H  HCH2  0   0.206    7.1699  -1.7535   1.3360
 2IL  H22   H  HCH2  0   0.206    7.8023  -3.0008  -0.7417
 2IL  H22A  H  HCH2  0   0.206    8.5451  -1.5536  -1.3853
 2IL  H23   H  HCH2  0   0.206   10.1445  -1.5161   0.5404
 2IL  H23A  H  HCH2  0   0.206    9.4032  -2.9632   1.1852
 2IL  H24   H  HCH2  0   0.206   10.0412  -4.2167  -0.8869
 2IL  H24A  H  HCH2  0   0.205   10.7765  -2.7690  -1.5376
 2IL  H25   H  HCH2  0   0.210   12.3795  -2.7179   0.3819
 2IL  H25A  H  HCH2  0   0.210   11.6450  -4.1628   1.0359
 2IL  H26   H  HCH3  0   0.216   13.0413  -3.9896  -1.6902
 2IL  H26A  H  HCH3  0   0.226   13.7157  -4.7322  -0.2427
 2IL  H26B  H  HCH3  0   0.216   12.3067  -5.4437  -1.0245

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
 2IL  O2   C1    double  1.204  0.020  1.204
 2IL  O1   C1    single  1.331  0.020  1.331
 2IL  C1   C2    single  1.505  0.020  1.505
 2IL  O1   HO1   single  0.850  0.020  0.980
 2IL  C3   C2    single  1.521  0.020  1.521
 2IL  C2   H2    single  0.970  0.020  1.090
 2IL  C2   H2A   single  0.970  0.020  1.090
 2IL  C4   C3    single  1.520  0.020  1.520
 2IL  C3   O3    single  1.436  0.020  1.436
 2IL  C3   H3    single  0.970  0.020  1.090
 2IL  O3   C15   single  1.329  0.020  1.329
 2IL  C5   C4    single  1.524  0.020  1.524
 2IL  C4   H4    single  0.970  0.020  1.090
 2IL  C4   H4A   single  0.970  0.020  1.090
 2IL  O4   C15   double  1.206  0.020  1.206
 2IL  C6   C5    single  1.524  0.020  1.524
 2IL  C5   H5    single  0.970  0.020  1.090
 2IL  C5   H5A   single  0.970  0.020  1.090
 2IL  C7   C6    single  1.523  0.020  1.523
 2IL  C6   H6    single  0.970  0.020  1.090
 2IL  C6   H6A   single  0.970  0.020  1.090
 2IL  C8   C7    single  1.524  0.020  1.524
 2IL  C7   H7    single  0.970  0.020  1.090
 2IL  C7   H7A   single  0.970  0.020  1.090
 2IL  C9   C8    single  1.524  0.020  1.524
 2IL  C8   H8    single  0.970  0.020  1.090
 2IL  C8   H8A   single  0.970  0.020  1.090
 2IL  C10  C9    single  1.524  0.020  1.524
 2IL  C9   H9    single  0.970  0.020  1.090
 2IL  C9   H9A   single  0.970  0.020  1.090
 2IL  C11  C10   single  1.524  0.020  1.524
 2IL  C10  H10   single  0.970  0.020  1.090
 2IL  C10  H10A  single  0.970  0.020  1.090
 2IL  C12  C11   single  1.524  0.020  1.524
 2IL  C11  H11   single  0.970  0.020  1.090
 2IL  C11  H11A  single  0.970  0.020  1.090
 2IL  C13  C12   single  1.524  0.020  1.524
 2IL  C12  H12   single  0.970  0.020  1.090
 2IL  C12  H12A  single  0.970  0.020  1.090
 2IL  C14  C13   single  1.523  0.020  1.523
 2IL  C13  H13   single  0.970  0.020  1.090
 2IL  C13  H13A  single  0.970  0.020  1.090
 2IL  C14  H14   single  0.970  0.020  1.090
 2IL  C14  H14A  single  0.970  0.020  1.090
 2IL  C14  H14B  single  0.970  0.020  1.090
 2IL  C15  C16   single  1.505  0.020  1.505
 2IL  C17  C16   single  1.520  0.020  1.520
 2IL  C16  H16   single  0.970  0.020  1.090
 2IL  C16  H16A  single  0.970  0.020  1.090
 2IL  C18  C17   single  1.523  0.020  1.523
 2IL  C17  H17   single  0.970  0.020  1.090
 2IL  C17  H17A  single  0.970  0.020  1.090
 2IL  C19  C18   single  1.523  0.020  1.523
 2IL  C18  H18   single  0.970  0.020  1.090
 2IL  C18  H18A  single  0.970  0.020  1.090
 2IL  C20  C19   single  1.523  0.020  1.523
 2IL  C19  H19   single  0.970  0.020  1.090
 2IL  C19  H19A  single  0.970  0.020  1.090
 2IL  C21  C20   single  1.524  0.020  1.524
 2IL  C20  H20   single  0.970  0.020  1.090
 2IL  C20  H20A  single  0.970  0.020  1.090
 2IL  C22  C21   single  1.523  0.020  1.523
 2IL  C21  H21   single  0.970  0.020  1.090
 2IL  C21  H21A  single  0.970  0.020  1.090
 2IL  C23  C22   single  1.524  0.020  1.524
 2IL  C22  H22   single  0.970  0.020  1.090
 2IL  C22  H22A  single  0.970  0.020  1.090
 2IL  C24  C23   single  1.523  0.020  1.523
 2IL  C23  H23   single  0.970  0.020  1.090
 2IL  C23  H23A  single  0.970  0.020  1.090
 2IL  C25  C24   single  1.524  0.020  1.524
 2IL  C24  H24   single  0.970  0.020  1.090
 2IL  C24  H24A  single  0.970  0.020  1.090
 2IL  C26  C25   single  1.522  0.020  1.522
 2IL  C25  H25   single  0.970  0.020  1.090
 2IL  C25  H25A  single  0.970  0.020  1.090
 2IL  C26  H26   single  0.970  0.020  1.090
 2IL  C26  H26A  single  0.970  0.020  1.090
 2IL  C26  H26B  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
 2IL  O2    C1   C2    126.47  3.000
 2IL  C2    C1   O1    110.65  3.000
 2IL  O2    C1   O1    122.89  3.000
 2IL  HO1   O1   C1    109.89  3.000
 2IL  H2A   C2   H2    104.97  3.000
 2IL  H2A   C2   C3    108.63  3.000
 2IL  H2    C2   C3    110.08  3.000
 2IL  H2A   C2   C1    108.04  3.000
 2IL  H2    C2   C1    108.31  3.000
 2IL  C3    C2   C1    116.20  3.000
 2IL  H3    C3   C4    107.79  3.000
 2IL  H3    C3   O3    108.98  3.000
 2IL  C4    C3   O3    107.67  3.000
 2IL  H3    C3   C2    106.69  3.000
 2IL  O3    C3   C2    110.58  3.000
 2IL  C4    C3   C2    114.98  3.000
 2IL  C15   O3   C3    119.61  3.000
 2IL  H4A   C4   H4    106.52  3.000
 2IL  H4A   C4   C5    110.15  3.000
 2IL  H4    C4   C5    109.09  3.000
 2IL  H4A   C4   C3    110.78  3.000
 2IL  H4    C4   C3    106.92  3.000
 2IL  C5    C4   C3    113.11  3.000
 2IL  H5A   C5   H5    106.33  3.000
 2IL  H5A   C5   C6    109.21  3.000
 2IL  H5    C5   C6    109.20  3.000
 2IL  H5A   C5   C4    109.29  3.000
 2IL  H5    C5   C4    109.93  3.000
 2IL  C6    C5   C4    112.68  3.000
 2IL  H6A   C6   H6    106.09  3.000
 2IL  H6A   C6   C7    109.39  3.000
 2IL  H6    C6   C7    109.36  3.000
 2IL  H6A   C6   C5    109.44  3.000
 2IL  H6    C6   C5    109.36  3.000
 2IL  C7    C6   C5    112.97  3.000
 2IL  H7A   C7   H7    106.03  3.000
 2IL  H7A   C7   C8    109.27  3.000
 2IL  H7    C7   C8    109.33  3.000
 2IL  H7A   C7   C6    109.22  3.000
 2IL  H7    C7   C6    109.30  3.000
 2IL  C8    C7   C6    113.43  3.000
 2IL  H8A   C8   H8    106.04  3.000
 2IL  H8A   C8   C9    109.35  3.000
 2IL  H8    C8   C9    109.32  3.000
 2IL  H8A   C8   C7    109.39  3.000
 2IL  H8    C8   C7    109.31  3.000
 2IL  C9    C8   C7    113.18  3.000
 2IL  H9A   C9   H9    106.01  3.000
 2IL  H9A   C9   C10   109.28  3.000
 2IL  H9    C9   C10   109.30  3.000
 2IL  H9A   C9   C8    109.23  3.000
 2IL  H9    C9   C8    109.30  3.000
 2IL  C10   C9   C8    113.46  3.000
 2IL  H10A  C10  H10   106.03  3.000
 2IL  H10A  C10  C11   109.33  3.000
 2IL  H10   C10  C11   109.33  3.000
 2IL  H10A  C10  C9    109.37  3.000
 2IL  H10   C10  C9    109.31  3.000
 2IL  C11   C10  C9    113.21  3.000
 2IL  H11A  C11  H11   106.01  3.000
 2IL  H11A  C11  C12   109.29  3.000
 2IL  H11   C11  C12   109.30  3.000
 2IL  H11A  C11  C10   109.24  3.000
 2IL  H11   C11  C10   109.28  3.000
 2IL  C12   C11  C10   113.46  3.000
 2IL  H12A  C12  H12   106.00  3.000
 2IL  H12A  C12  C13   109.25  3.000
 2IL  H12   C12  C13   109.30  3.000
 2IL  H12A  C12  C11   109.39  3.000
 2IL  H12   C12  C11   109.35  3.000
 2IL  C13   C12  C11   113.29  3.000
 2IL  H13A  C13  H13   106.02  3.000
 2IL  H13A  C13  C14   109.50  3.000
 2IL  H13   C13  C14   109.48  3.000
 2IL  H13A  C13  C12   109.27  3.000
 2IL  H13   C13  C12   109.25  3.000
 2IL  C14   C13  C12   113.08  3.000
 2IL  H14B  C14  H14A  107.48  3.000
 2IL  H14B  C14  H14   107.53  3.000
 2IL  H14A  C14  H14   107.60  3.000
 2IL  H14B  C14  C13   111.23  3.000
 2IL  H14A  C14  C13   111.28  3.000
 2IL  H14   C14  C13   111.53  3.000
 2IL  C16   C15  O4    125.04  3.000
 2IL  C16   C15  O3    111.18  3.000
 2IL  O4    C15  O3    123.78  3.000
 2IL  H16A  C16  H16   105.29  3.000
 2IL  H16A  C16  C17   110.44  3.000
 2IL  H16   C16  C17   110.53  3.000
 2IL  H16A  C16  C15   108.05  3.000
 2IL  H16   C16  C15   108.34  3.000
 2IL  C17   C16  C15   113.80  3.000
 2IL  H17A  C17  H17   106.34  3.000
 2IL  H17A  C17  C18   109.39  3.000
 2IL  H17   C17  C18   109.35  3.000
 2IL  H17A  C17  C16   109.76  3.000
 2IL  H17   C17  C16   109.80  3.000
 2IL  C18   C17  C16   112.03  3.000
 2IL  H18A  C18  H18   105.99  3.000
 2IL  H18A  C18  C19   109.33  3.000
 2IL  H18   C18  C19   109.39  3.000
 2IL  H18A  C18  C17   109.52  3.000
 2IL  H18   C18  C17   109.63  3.000
 2IL  C19   C18  C17   112.75  3.000
 2IL  H19A  C19  H19   105.93  3.000
 2IL  H19A  C19  C20   109.38  3.000
 2IL  H19   C19  C20   109.37  3.000
 2IL  H19A  C19  C18   109.28  3.000
 2IL  H19   C19  C18   109.24  3.000
 2IL  C20   C19  C18   113.37  3.000
 2IL  H20A  C20  H20   105.94  3.000
 2IL  H20A  C20  C21   109.30  3.000
 2IL  H20   C20  C21   109.37  3.000
 2IL  H20A  C20  C19   109.39  3.000
 2IL  H20   C20  C19   109.46  3.000
 2IL  C21   C20  C19   113.13  3.000
 2IL  H21A  C21  H21   105.89  3.000
 2IL  H21A  C21  C22   109.35  3.000
 2IL  H21   C21  C22   109.35  3.000
 2IL  H21A  C21  C20   109.28  3.000
 2IL  H21   C21  C20   109.24  3.000
 2IL  C22   C21  C20   113.44  3.000
 2IL  H22A  C22  H22   105.92  3.000
 2IL  H22A  C22  C23   109.28  3.000
 2IL  H22   C22  C23   109.35  3.000
 2IL  H22A  C22  C21   109.38  3.000
 2IL  H22   C22  C21   109.44  3.000
 2IL  C23   C22  C21   113.20  3.000
 2IL  H23A  C23  H23   105.90  3.000
 2IL  H23A  C23  C24   109.36  3.000
 2IL  H23   C23  C24   109.37  3.000
 2IL  H23A  C23  C22   109.28  3.000
 2IL  H23   C23  C22   109.26  3.000
 2IL  C24   C23  C22   113.40  3.000
 2IL  H24A  C24  H24   105.89  3.000
 2IL  H24A  C24  C25   109.21  3.000
 2IL  H24   C24  C25   109.29  3.000
 2IL  H24A  C24  C23   109.40  3.000
 2IL  H24   C24  C23   109.45  3.000
 2IL  C25   C24  C23   113.34  3.000
 2IL  H25A  C25  H25   105.96  3.000
 2IL  H25A  C25  C26   109.62  3.000
 2IL  H25   C25  C26   109.67  3.000
 2IL  H25A  C25  C24   109.25  3.000
 2IL  H25   C25  C24   109.23  3.000
 2IL  C26   C25  C24   112.88  3.000
 2IL  H26B  C26  H26A  107.65  3.000
 2IL  H26B  C26  H26   107.43  3.000
 2IL  H26A  C26  H26   107.62  3.000
 2IL  H26B  C26  C25   111.12  3.000
 2IL  H26A  C26  C25   111.69  3.000
 2IL  H26   C26  C25   111.15  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
 2IL  CONST_01  HO1  O1   C1   C2    180.00   0.0  0
 2IL  Var_01    C3   C2   C1   O1   -173.73  30.0  3
 2IL  Var_02    C6   C5   C4   C3    175.27  30.0  1
 2IL  Var_03    O4   C15  O3   C3     -0.64  30.0  3
 2IL  Var_04    C17  C16  C15  O3   -178.92  30.0  3
 2IL  Var_05    C7   C6   C5   C4   -179.81  30.0  2
 2IL  Var_06    C8   C7   C6   C5    179.47  30.0  1
 2IL  Var_07    C9   C8   C7   C6   -179.67  30.0  2
 2IL  Var_08    C10  C9   C8   C7    179.70  30.0  1
 2IL  Var_09    C11  C10  C9   C8   -179.79  30.0  2
 2IL  Var_10    C12  C11  C10  C9    179.73  30.0  1
 2IL  Var_11    C13  C12  C11  C10   179.89  30.0  1
 2IL  Var_12    C14  C13  C12  C11   179.71  30.0  1
 2IL  Var_13    C18  C17  C16  C15  -179.47  30.0  2
 2IL  Var_14    C19  C18  C17  C16   179.74  30.0  1
 2IL  Var_15    C20  C19  C18  C17  -179.71  30.0  2
 2IL  Var_16    C21  C20  C19  C18   179.66  30.0  1
 2IL  Var_17    C22  C21  C20  C19  -179.87  30.0  2
 2IL  Var_18    C23  C22  C21  C20   179.66  30.0  1
 2IL  Var_19    C24  C23  C22  C21  -179.96  30.0  1
 2IL  Var_20    C25  C24  C23  C22   179.65  30.0  1
 2IL  Var_21    C26  C25  C24  C23   179.89  30.0  1
 2IL  Var_22    H14  C14  C13  C12   179.09  30.0  3
 2IL  Var_23    H26  C26  C25  C24    59.51  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
 2IL  chir_01  C3  C2  C4  O3  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
 2IL  plan-1  C1   0.020
 2IL  plan-1  O1   0.020
 2IL  plan-1  C2   0.020
 2IL  plan-1  O2   0.020
 2IL  plan-1  HO1  0.020
 2IL  plan-2  O3   0.020
 2IL  plan-2  O4   0.020
 2IL  plan-2  C15  0.020
 2IL  plan-2  C16  0.020

