# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 14:10:48 2022
#   Inital geometry file: a 132 line input string
#   Ligand name: (2S)-2,3-dihydroxypropyl hexadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO
#
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
 ZP7  ZP7  "(2S)-2,3-dihydroxypropyl hexadecanoate"  ligand  61  23  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZP7
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
 ZP7  C01  C  CH3   0  -0.663   -6.3583  -37.1618  36.9497
 ZP7  C02  C  CH2   0  -0.425   -6.6275  -36.8490  35.4831
 ZP7  C03  C  CH2   0  -0.413   -7.7185  -35.8045  35.2632
 ZP7  C04  C  CH2   0  -0.420   -9.1126  -36.2519  35.6889
 ZP7  C05  C  CH2   0  -0.417  -10.1785  -35.2075  35.3760
 ZP7  C06  C  CH2   0  -0.418  -11.5867  -35.5845  35.8263
 ZP7  C07  C  CH2   0  -0.415  -12.1644  -36.8092  35.1256
 ZP7  C08  C  CH2   0  -0.408  -13.6205  -37.0711  35.4895
 ZP7  C09  C  CH2   0  -0.409  -14.1933  -38.3092  34.8117
 ZP7  C10  C  CH2   0  -0.410  -15.6574  -38.5618  35.1470
 ZP7  C11  C  CH2   0  -0.410  -16.2133  -39.8166  34.4855
 ZP7  C12  C  CH2   0  -0.410  -17.6806  -40.0694  34.8052
 ZP7  C13  C  CH2   0  -0.414  -18.2226  -41.3373  34.1578
 ZP7  C14  C  CH2   0  -0.416  -19.6931  -41.5791  34.4709
 ZP7  C15  C  CH2   0  -0.582  -20.2088  -42.8538  33.8224
 ZP7  C16  C  C     0   0.603  -21.6662  -43.1212  34.0855
 ZP7  C19  C  CH2   0  -0.175  -23.4513  -44.5901  33.6050
 ZP7  C20  C  CH1   0  -0.026  -23.6828  -45.8500  32.8034
 ZP7  C21  C  CH2   0  -0.169  -25.1717  -46.1592  32.7569
 ZP7  O17  O  O     0  -0.446  -22.3915  -42.4307  34.7562
 ZP7  O18  O  O2    0  -0.462  -22.0749  -44.2308  33.4764
 ZP7  O22  O  OH1   0  -0.669  -25.3319  -47.3420  32.0067
 ZP7  O23  O  OH1   0  -0.666  -22.9589  -46.8973  33.4031
 ZP7  H1   H  HCH3  0   0.225   -5.5392  -37.8740  37.0575
 ZP7  H2   H  HCH3  0   0.214   -6.0826  -36.2586  37.4980
 ZP7  H3   H  HCH3  0   0.219   -7.2300  -37.5926  37.4434
 ZP7  H4   H  HCH2  0   0.208   -6.8982  -37.7687  34.9550
 ZP7  H5   H  HCH2  0   0.218   -5.7019  -36.4973  35.0195
 ZP7  H6   H  HCH2  0   0.204   -7.4516  -34.8848  35.7962
 ZP7  H7   H  HCH2  0   0.213   -7.7471  -35.5396  34.2014
 ZP7  H8   H  HCH2  0   0.210   -9.3499  -37.1939  35.1841
 ZP7  H9   H  HCH2  0   0.209   -9.1324  -36.4688  36.7619
 ZP7  H10  H  HCH2  0   0.204  -10.1855  -35.0104  34.2981
 ZP7  H11  H  HCH2  0   0.214   -9.8954  -34.2634  35.8527
 ZP7  H12  H  HCH2  0   0.213  -12.2516  -34.7326  35.6504
 ZP7  H13  H  HCH2  0   0.205  -11.5916  -35.7504  36.9094
 ZP7  H14  H  HCH2  0   0.211  -11.5727  -37.6974  35.3678
 ZP7  H15  H  HCH2  0   0.203  -12.0815  -36.6782  34.0404
 ZP7  H16  H  HCH2  0   0.205  -14.2231  -36.1962  35.2216
 ZP7  H17  H  HCH2  0   0.205  -13.7106  -37.1774  36.5764
 ZP7  H18  H  HCH2  0   0.205  -13.6010  -39.1854  35.0975
 ZP7  H19  H  HCH2  0   0.205  -14.0831  -38.2127  33.7258
 ZP7  H20  H  HCH2  0   0.205  -16.2537  -37.6943  34.8435
 ZP7  H21  H  HCH2  0   0.205  -15.7729  -38.6423  36.2336
 ZP7  H22  H  HCH2  0   0.206  -15.6208  -40.6834  34.7981
 ZP7  H23  H  HCH2  0   0.206  -16.0877  -39.7412  33.3997
 ZP7  H24  H  HCH2  0   0.207  -18.2765  -39.2102  34.4784
 ZP7  H25  H  HCH2  0   0.207  -17.8104  -40.1321  35.8911
 ZP7  H26  H  HCH2  0   0.211  -17.6317  -42.1970  34.4918
 ZP7  H27  H  HCH2  0   0.211  -18.0859  -41.2792  33.0725
 ZP7  H28  H  HCH2  0   0.223  -20.2805  -40.7236  34.1271
 ZP7  H29  H  HCH2  0   0.223  -19.8285  -41.6316  35.5544
 ZP7  H30  H  HCH2  0   0.271  -20.0590  -42.8194  32.7385
 ZP7  H31  H  HCH2  0   0.272  -19.6340  -43.7195  34.1672
 ZP7  H32  H  HCH2  0   0.238  -23.7064  -44.7538  34.6557
 ZP7  H33  H  HCH2  0   0.239  -24.0864  -43.7874  33.2224
 ZP7  H34  H  HCH1  0   0.212  -23.3416  -45.6745  31.7709
 ZP7  H35  H  HCH2  0   0.206  -25.5517  -46.2744  33.7803
 ZP7  H36  H  HCH2  0   0.201  -25.7052  -45.3148  32.3026
 ZP7  H37  H  HOH1  0   0.459  -26.2116  -47.6936  32.1689
 ZP7  H38  H  HOH1  0   0.447  -23.2084  -47.7148  32.9586

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
 ZP7  C15  C14  single  1.520  0.020  1.520
 ZP7  C15  C16  single  1.505  0.020  1.505
 ZP7  C13  C14  single  1.523  0.020  1.523
 ZP7  C13  C12  single  1.523  0.020  1.523
 ZP7  O18  C16  single  1.330  0.020  1.330
 ZP7  O18  C19  single  1.428  0.020  1.428
 ZP7  C20  C19  single  1.511  0.020  1.511
 ZP7  C20  O23  single  1.407  0.020  1.407
 ZP7  C20  C21  single  1.521  0.020  1.521
 ZP7  C16  O17  double  1.205  0.020  1.205
 ZP7  C11  C12  single  1.523  0.020  1.523
 ZP7  C11  C10  single  1.523  0.020  1.523
 ZP7  C10  C09  single  1.523  0.020  1.523
 ZP7  C21  O22  single  1.410  0.020  1.410
 ZP7  C09  C08  single  1.523  0.020  1.523
 ZP7  C07  C08  single  1.524  0.020  1.524
 ZP7  C07  C06  single  1.525  0.020  1.525
 ZP7  C03  C02  single  1.526  0.020  1.526
 ZP7  C03  C04  single  1.525  0.020  1.525
 ZP7  C02  C01  single  1.524  0.020  1.524
 ZP7  C05  C06  single  1.526  0.020  1.526
 ZP7  C05  C04  single  1.525  0.020  1.525
 ZP7  C01  H1   single  0.970  0.020  1.090
 ZP7  C01  H2   single  0.970  0.020  1.090
 ZP7  C01  H3   single  0.970  0.020  1.090
 ZP7  C02  H4   single  0.970  0.020  1.090
 ZP7  C02  H5   single  0.970  0.020  1.090
 ZP7  C03  H6   single  0.970  0.020  1.090
 ZP7  C03  H7   single  0.970  0.020  1.090
 ZP7  C04  H8   single  0.970  0.020  1.090
 ZP7  C04  H9   single  0.970  0.020  1.090
 ZP7  C05  H10  single  0.970  0.020  1.090
 ZP7  C05  H11  single  0.970  0.020  1.090
 ZP7  C06  H12  single  0.970  0.020  1.090
 ZP7  C06  H13  single  0.970  0.020  1.090
 ZP7  C07  H14  single  0.970  0.020  1.090
 ZP7  C07  H15  single  0.970  0.020  1.090
 ZP7  C08  H16  single  0.970  0.020  1.090
 ZP7  C08  H17  single  0.970  0.020  1.090
 ZP7  C09  H18  single  0.970  0.020  1.090
 ZP7  C09  H19  single  0.970  0.020  1.090
 ZP7  C10  H20  single  0.970  0.020  1.090
 ZP7  C10  H21  single  0.970  0.020  1.090
 ZP7  C11  H22  single  0.970  0.020  1.090
 ZP7  C11  H23  single  0.970  0.020  1.090
 ZP7  C12  H24  single  0.970  0.020  1.090
 ZP7  C12  H25  single  0.970  0.020  1.090
 ZP7  C13  H26  single  0.970  0.020  1.090
 ZP7  C13  H27  single  0.970  0.020  1.090
 ZP7  C14  H28  single  0.970  0.020  1.090
 ZP7  C14  H29  single  0.970  0.020  1.090
 ZP7  C15  H30  single  0.970  0.020  1.090
 ZP7  C15  H31  single  0.970  0.020  1.090
 ZP7  C19  H32  single  0.970  0.020  1.090
 ZP7  C19  H33  single  0.970  0.020  1.090
 ZP7  C20  H34  single  0.970  0.020  1.090
 ZP7  C21  H35  single  0.970  0.020  1.090
 ZP7  C21  H36  single  0.970  0.020  1.090
 ZP7  O22  H37  single  0.850  0.020  0.980
 ZP7  O23  H38  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
 ZP7  H3   C01  H2   107.53  3.000
 ZP7  H3   C01  H1   107.31  3.000
 ZP7  H2   C01  H1   107.51  3.000
 ZP7  H3   C01  C02  112.06  3.000
 ZP7  H2   C01  C02  110.99  3.000
 ZP7  H1   C01  C02  111.22  3.000
 ZP7  H5   C02  H4   105.97  3.000
 ZP7  H5   C02  C03  108.90  3.000
 ZP7  H4   C02  C03  109.19  3.000
 ZP7  H5   C02  C01  108.94  3.000
 ZP7  H4   C02  C01  109.62  3.000
 ZP7  C03  C02  C01  113.92  3.000
 ZP7  H7   C03  H6   105.96  3.000
 ZP7  H7   C03  C04  108.53  3.000
 ZP7  H6   C03  C04  109.46  3.000
 ZP7  H7   C03  C02  108.91  3.000
 ZP7  H6   C03  C02  109.28  3.000
 ZP7  C04  C03  C02  114.36  3.000
 ZP7  H9   C04  H8   106.12  3.000
 ZP7  H9   C04  C05  108.91  3.000
 ZP7  H8   C04  C05  110.07  3.000
 ZP7  H9   C04  C03  110.38  3.000
 ZP7  H8   C04  C03  108.78  3.000
 ZP7  C05  C04  C03  112.39  3.000
 ZP7  H11  C05  H10  105.95  3.000
 ZP7  H11  C05  C06  108.86  3.000
 ZP7  H10  C05  C06  109.20  3.000
 ZP7  H11  C05  C04  108.70  3.000
 ZP7  H10  C05  C04  109.24  3.000
 ZP7  C06  C05  C04  114.54  3.000
 ZP7  H13  C06  H12  105.89  3.000
 ZP7  H13  C06  C07  109.33  3.000
 ZP7  H12  C06  C07  108.73  3.000
 ZP7  H13  C06  C05  109.46  3.000
 ZP7  H12  C06  C05  108.71  3.000
 ZP7  C07  C06  C05  114.37  3.000
 ZP7  H15  C07  H14  105.98  3.000
 ZP7  H15  C07  C08  109.23  3.000
 ZP7  H14  C07  C08  108.93  3.000
 ZP7  H15  C07  C06  109.29  3.000
 ZP7  H14  C07  C06  110.20  3.000
 ZP7  C08  C07  C06  112.98  3.000
 ZP7  H17  C08  H16  105.95  3.000
 ZP7  H17  C08  C09  109.36  3.000
 ZP7  H16  C08  C09  109.48  3.000
 ZP7  H17  C08  C07  109.41  3.000
 ZP7  H16  C08  C07  109.27  3.000
 ZP7  C09  C08  C07  113.13  3.000
 ZP7  H19  C09  H18  105.94  3.000
 ZP7  H19  C09  C10  109.24  3.000
 ZP7  H18  C09  C10  109.24  3.000
 ZP7  H19  C09  C08  109.36  3.000
 ZP7  H18  C09  C08  109.31  3.000
 ZP7  C10  C09  C08  113.48  3.000
 ZP7  H21  C10  H20  105.99  3.000
 ZP7  H21  C10  C11  109.37  3.000
 ZP7  H20  C10  C11  109.46  3.000
 ZP7  H21  C10  C09  109.38  3.000
 ZP7  H20  C10  C09  109.32  3.000
 ZP7  C11  C10  C09  113.07  3.000
 ZP7  H23  C11  H22  105.97  3.000
 ZP7  H23  C11  C12  109.27  3.000
 ZP7  H22  C11  C12  109.26  3.000
 ZP7  H23  C11  C10  109.38  3.000
 ZP7  H22  C11  C10  109.29  3.000
 ZP7  C12  C11  C10  113.40  3.000
 ZP7  H25  C12  H24  106.03  3.000
 ZP7  H25  C12  C13  109.36  3.000
 ZP7  H24  C12  C13  109.42  3.000
 ZP7  H25  C12  C11  109.38  3.000
 ZP7  H24  C12  C11  109.35  3.000
 ZP7  C13  C12  C11  113.07  3.000
 ZP7  H27  C13  H26  106.05  3.000
 ZP7  H27  C13  C14  109.43  3.000
 ZP7  H26  C13  C14  109.48  3.000
 ZP7  H27  C13  C12  109.42  3.000
 ZP7  H26  C13  C12  109.38  3.000
 ZP7  C14  C13  C12  112.85  3.000
 ZP7  H29  C14  H28  106.42  3.000
 ZP7  H29  C14  C15  109.91  3.000
 ZP7  H28  C14  C15  109.86  3.000
 ZP7  H29  C14  C13  109.33  3.000
 ZP7  H28  C14  C13  109.26  3.000
 ZP7  C15  C14  C13  111.90  3.000
 ZP7  H31  C15  H30  105.35  3.000
 ZP7  H31  C15  C16  108.24  3.000
 ZP7  H30  C15  C16  108.13  3.000
 ZP7  H31  C15  C14  110.52  3.000
 ZP7  H30  C15  C14  110.46  3.000
 ZP7  C16  C15  C14  113.76  3.000
 ZP7  O18  C16  O17  123.22  3.000
 ZP7  O17  C16  C15  125.33  3.000
 ZP7  O18  C16  C15  111.45  3.000
 ZP7  H33  C19  H32  108.11  3.000
 ZP7  H33  C19  O18  110.10  3.000
 ZP7  H32  C19  O18  110.42  3.000
 ZP7  H33  C19  C20  109.74  3.000
 ZP7  H32  C19  C20  110.44  3.000
 ZP7  O18  C19  C20  108.03  3.000
 ZP7  H34  C20  O23  111.02  3.000
 ZP7  H34  C20  C21  107.87  3.000
 ZP7  O23  C20  C21  111.42  3.000
 ZP7  H34  C20  C19  108.48  3.000
 ZP7  C21  C20  C19  109.61  3.000
 ZP7  O23  C20  C19  108.40  3.000
 ZP7  H36  C21  H35  107.36  3.000
 ZP7  H36  C21  O22  111.72  3.000
 ZP7  H35  C21  O22  111.64  3.000
 ZP7  H36  C21  C20  109.39  3.000
 ZP7  H35  C21  C20  109.37  3.000
 ZP7  O22  C21  C20  107.34  3.000
 ZP7  C19  O18  C16  117.69  3.000
 ZP7  H37  O22  C21  108.73  3.000
 ZP7  H38  O23  C20  107.56  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
 ZP7  Var_01  C04  C03  C02  C01   -66.30  30.0  2
 ZP7  Var_02  C05  C04  C03  C02  -176.70  30.0  3
 ZP7  Var_03  C06  C05  C04  C03  -177.97  30.0  1
 ZP7  Var_04  C07  C06  C05  C04   -64.06  30.0  3
 ZP7  Var_05  C08  C07  C06  C05  -173.96  30.0  1
 ZP7  Var_06  C09  C08  C07  C06  -178.91  30.0  3
 ZP7  Var_07  C10  C09  C08  C07  -178.78  30.0  1
 ZP7  Var_08  C11  C10  C09  C08  -178.91  30.0  1
 ZP7  Var_09  C12  C11  C10  C09  -179.46  30.0  1
 ZP7  Var_10  C13  C12  C11  C10  -179.10  30.0  3
 ZP7  Var_11  C14  C13  C12  C11  -179.51  30.0  1
 ZP7  Var_12  C15  C14  C13  C12  -179.61  30.0  3
 ZP7  Var_13  C16  C15  C14  C13  -178.99  30.0  1
 ZP7  Var_14  O18  C16  C15  C14   178.76  30.0  3
 ZP7  Var_15  O17  C16  C15  C14    -1.07  30.0  3
 ZP7  Var_16  C19  O18  C16  C15  -178.19  30.0  1
 ZP7  Var_17  C20  C19  O18  C16   178.39  30.0  3
 ZP7  Var_18  O17  C16  O18  C19     1.64  30.0  3
 ZP7  Var_19  H6   C03  C02  C01    56.78  30.0  2
 ZP7  Var_20  H7   C03  C02  C01   172.10  30.0  2
 ZP7  Var_21  H8   C04  C03  C02   -54.55  30.0  3
 ZP7  Var_22  H9   C04  C03  C02    61.50  30.0  3
 ZP7  Var_23  H1   C01  C02  C03  -177.15  30.0  3
 ZP7  Var_24  H2   C01  C02  C03   -57.51  30.0  3
 ZP7  Var_25  H3   C01  C02  C03    62.73  30.0  3
 ZP7  Var_26  H10  C05  C04  C03    59.20  30.0  1
 ZP7  Var_27  H11  C05  C04  C03   -55.98  30.0  1
 ZP7  Var_28  H4   C02  C03  C04    56.60  30.0  3
 ZP7  Var_29  H5   C02  C03  C04   171.88  30.0  3
 ZP7  Var_30  H12  C06  C05  C04   174.23  30.0  3
 ZP7  Var_31  H13  C06  C05  C04    59.00  30.0  3
 ZP7  Var_32  H14  C07  C06  C05    63.93  30.0  1
 ZP7  Var_33  H15  C07  C06  C05   -52.13  30.0  1
 ZP7  Var_34  H6   C03  C04  C05    60.32  30.0  1
 ZP7  Var_35  H7   C03  C04  C05   -54.90  30.0  1
 ZP7  Var_36  H16  C08  C07  C06    58.86  30.0  3
 ZP7  Var_37  H17  C08  C07  C06   -56.72  30.0  3
 ZP7  Var_38  H8   C04  C05  C06    60.62  30.0  3
 ZP7  Var_39  H9   C04  C05  C06   -55.33  30.0  3
 ZP7  Var_40  H18  C09  C08  C07    59.01  30.0  1
 ZP7  Var_41  H19  C09  C08  C07   -56.55  30.0  1
 ZP7  Var_42  H10  C05  C06  C07    58.79  30.0  1
 ZP7  Var_43  H11  C05  C06  C07   174.04  30.0  1
 ZP7  Var_44  H20  C10  C09  C08    58.88  30.0  1
 ZP7  Var_45  H21  C10  C09  C08   -56.77  30.0  1
 ZP7  Var_46  H12  C06  C07  C08   -52.26  30.0  3
 ZP7  Var_47  H13  C06  C07  C08    62.91  30.0  3
 ZP7  Var_48  H22  C11  C10  C09    58.38  30.0  1
 ZP7  Var_49  H23  C11  C10  C09   -57.23  30.0  1
 ZP7  Var_50  H14  C07  C08  C09   -56.10  30.0  1
 ZP7  Var_51  H15  C07  C08  C09    59.23  30.0  1
 ZP7  Var_52  H24  C12  C11  C10    58.73  30.0  3
 ZP7  Var_53  H25  C12  C11  C10   -56.98  30.0  3
 ZP7  Var_54  H16  C08  C09  C10   -56.67  30.0  3
 ZP7  Var_55  H17  C08  C09  C10    59.01  30.0  3
 ZP7  Var_56  H26  C13  C12  C11    58.35  30.0  1
 ZP7  Var_57  H27  C13  C12  C11   -57.41  30.0  1
 ZP7  Var_58  H18  C09  C10  C11   -56.67  30.0  3
 ZP7  Var_59  H19  C09  C10  C11    58.79  30.0  3
 ZP7  Var_60  H28  C14  C13  C12    58.49  30.0  3
 ZP7  Var_61  H29  C14  C13  C12   -57.61  30.0  3
 ZP7  Var_62  H20  C10  C11  C12   -57.32  30.0  3
 ZP7  Var_63  H21  C10  C11  C12    58.40  30.0  3
 ZP7  Var_64  H30  C15  C14  C13   -57.19  30.0  1
 ZP7  Var_65  H31  C15  C14  C13    59.01  30.0  1
 ZP7  Var_66  H22  C11  C12  C13   -56.92  30.0  1
 ZP7  Var_67  H23  C11  C12  C13    58.61  30.0  1
 ZP7  Var_68  H24  C12  C13  C14   -57.38  30.0  3
 ZP7  Var_69  H25  C12  C13  C14    58.36  30.0  3
 ZP7  Var_70  H26  C13  C14  C15   -57.54  30.0  1
 ZP7  Var_71  H27  C13  C14  C15    58.29  30.0  1
 ZP7  Var_72  H28  C14  C15  C16   -57.44  30.0  3
 ZP7  Var_73  H29  C14  C15  C16    59.34  30.0  3
 ZP7  Var_74  H32  C19  O18  C16   -60.74  30.0  3
 ZP7  Var_75  H33  C19  O18  C16    58.57  30.0  3
 ZP7  Var_76  H30  C15  C16  O17  -124.16  30.0  1
 ZP7  Var_77  H31  C15  C16  O17   122.18  30.0  1
 ZP7  Var_78  H30  C15  C16  O18    55.67  30.0  1
 ZP7  Var_79  H31  C15  C16  O18   -57.99  30.0  1

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
 ZP7  chir_01  C20  C19  O23  C21  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
 ZP7  plan-1  C15  0.020
 ZP7  plan-1  C16  0.020
 ZP7  plan-1  O17  0.020
 ZP7  plan-1  O18  0.020

