# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 12:16:15 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: (4R,7R)-4-hydroxy-N,N,N-trimethyl-7-(octanoyloxy)-10-oxo-3,5,9-trioxa-4-phosphaheptadecan-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC
#
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
 PC8  PC8  '(4R,7R)-4-hydroxy-N,N,N-trimethyl-7-(octanoyloxy)-10-oxo-3,5,9-trioxa-4-phosphaheptadecan-1-aminium 4-oxide'  ligand  82  34  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PC8
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
 PC8  O1   O  OP    -1  -0.764    2.2037   1.9506  -2.0965
 PC8  O2   O  O      0  -0.781    0.7848   3.8966  -3.0532
 PC8  P1   P  P      0   1.369    1.0012   2.8453  -2.0095
 PC8  O3   O  O2     0  -0.611    0.9457   3.5118  -0.5002
 PC8  C1   C  CH2    0  -0.184    2.0853   4.1798  -0.0150
 PC8  C2   C  CH2    0  -0.342    2.3769   3.8291   1.4262
 PC8  N1   N  NT     1  -0.378    2.8602   2.4300   1.7182
 PC8  C3   C  CH3    0  -0.577    4.0337   2.0807   0.8722
 PC8  C4   C  CH3    0  -0.546    3.2738   2.4014   3.1509
 PC8  C5   C  CH3    0  -0.557    1.7849   1.4139   1.5218
 PC8  O4   O  O2     0  -0.602   -0.3651   1.9807  -1.7803
 PC8  C6   C  CH2    0  -0.185   -1.2168   1.6896  -2.8647
 PC8  C7   C  CH1    0  -0.041   -1.5104   0.2055  -2.9803
 PC8  C8   C  CH2    0  -0.196   -0.3093  -0.6713  -3.2580
 PC8  O5   O  O2     0  -0.440    0.5110  -0.7582  -2.0995
 PC8  C9   C  C      0   0.623    1.7408  -1.2290  -2.2509
 PC8  O6   O  O      0  -0.466    2.1718  -1.6286  -3.3059
 PC8  C10  C  CH2    0  -0.598    2.5227  -1.1901  -0.9690
 PC8  C11  C  CH2    0  -0.411    3.6405  -2.2190  -0.8945
 PC8  C12  C  CH2    0  -0.425    4.4609  -2.0639   0.3795
 PC8  C13  C  CH2    0  -0.409    5.5760  -3.0932   0.5061
 PC8  C14  C  CH2    0  -0.406    6.4051  -2.9184   1.7719
 PC8  C15  C  CH2    0  -0.420    7.5250  -3.9426   1.9081
 PC8  C16  C  CH3    0  -0.662    8.3519  -3.7481   3.1713
 PC8  O7   O  O2     0  -0.466   -2.1462  -0.2965  -1.7999
 PC8  C17  C  C      0   0.613   -3.4680  -0.1848  -1.6815
 PC8  O8   O  O      0  -0.450   -4.1735   0.3057  -2.5266
 PC8  C18  C  CH2    0  -0.586   -3.9495  -0.7392  -0.3685
 PC8  C19  C  CH2    0  -0.417   -5.4592  -0.6783  -0.2039
 PC8  C20  C  CH2    0  -0.415   -5.9156  -1.2125   1.1478
 PC8  C21  C  CH2    0  -0.411   -7.4290  -1.1658   1.3136
 PC8  C22  C  CH2    0  -0.406   -7.9066  -1.6793   2.6660
 PC8  C23  C  CH2    0  -0.419   -9.4209  -1.6279   2.8265
 PC8  C24  C  CH3    0  -0.662   -9.8916  -2.1381   4.1814
 PC8  H1   H  HCH2   0   0.238    2.9691   4.0161  -0.6376
 PC8  H2   H  HCH2   0   0.261    1.9109   5.2603  -0.0130
 PC8  H3   H  HCH2   0   0.303    3.1609   4.4996   1.7792
 PC8  H4   H  HCH2   0   0.305    1.4972   3.9874   2.0500
 PC8  H5   H  HCH3   0   0.301    4.8052   2.8363   0.9978
 PC8  H6   H  HCH3   0   0.283    4.4199   1.1162   1.1941
 PC8  H7   H  HCH3   0   0.303    3.7307   2.0203  -0.1691
 PC8  H8   H  HCH3   0   0.293    3.6123   1.4008   3.4050
 PC8  H9   H  HCH3   0   0.295    4.0806   3.1125   3.3049
 PC8  H10  H  HCH3   0   0.296    2.4250   2.6724   3.7735
 PC8  H11  H  HCH3   0   0.305    1.5554   1.3103   0.4691
 PC8  H12  H  HCH3   0   0.277    2.1389   0.4627   1.9112
 PC8  H13  H  HCH3   0   0.296    0.8983   1.7227   2.0687
 PC8  H14  H  HCH2   0   0.229   -0.8024   2.0124  -3.8243
 PC8  H15  H  HCH2   0   0.238   -2.1579   2.2324  -2.7373
 PC8  H16  H  HCH1   0   0.267   -2.1717   0.0904  -3.8449
 PC8  H17  H  HCH2   0   0.245    0.2381  -0.2500  -4.1040
 PC8  H18  H  HCH2   0   0.254   -0.6428  -1.6718  -3.5457
 PC8  H19  H  HCH2   0   0.255    1.8445  -1.2895  -0.1188
 PC8  H20  H  HCH2   0   0.279    2.9373  -0.1785  -0.9101
 PC8  H21  H  HCH2   0   0.225    4.2969  -2.1181  -1.7619
 PC8  H22  H  HCH2   0   0.224    3.2197  -3.2280  -0.9384
 PC8  H23  H  HCH2   0   0.212    3.8038  -2.1308   1.2538
 PC8  H24  H  HCH2   0   0.209    4.8988  -1.0594   0.4041
 PC8  H25  H  HCH2   0   0.210    6.2300  -3.0268  -0.3700
 PC8  H26  H  HCH2   0   0.210    5.1445  -4.1001   0.4877
 PC8  H27  H  HCH2   0   0.207    5.7497  -2.9814   2.6477
 PC8  H28  H  HCH2   0   0.206    6.8338  -1.9099   1.7884
 PC8  H29  H  HCH2   0   0.211    8.1763  -3.8839   1.0308
 PC8  H30  H  HCH2   0   0.210    7.0962  -4.9496   1.9002
 PC8  H31  H  HCH3   0   0.215    8.8251  -2.7642   3.1846
 PC8  H32  H  HCH3   0   0.215    7.7305  -3.8235   4.0660
 PC8  H33  H  HCH3   0   0.226    9.1421  -4.4950   3.2548
 PC8  H34  H  HCH2   0   0.273   -3.5912  -1.7692  -0.2742
 PC8  H35  H  HCH2   0   0.274   -3.4528  -0.1841   0.4342
 PC8  H36  H  HCH2   0   0.224   -5.8004   0.3540  -0.3182
 PC8  H37  H  HCH2   0   0.224   -5.9406  -1.2512  -1.0011
 PC8  H38  H  HCH2   0   0.212   -5.5680  -2.2438   1.2735
 PC8  H39  H  HCH2   0   0.212   -5.4433  -0.6337   1.9490
 PC8  H40  H  HCH2   0   0.208   -7.7759  -0.1359   1.1743
 PC8  H41  H  HCH2   0   0.208   -7.8982  -1.7524   0.5161
 PC8  H42  H  HCH2   0   0.206   -7.5626  -2.7101   2.8075
 PC8  H43  H  HCH2   0   0.206   -7.4380  -1.0929   3.4642
 PC8  H44  H  HCH2   0   0.210   -9.7644  -0.5985   2.6825
 PC8  H45  H  HCH2   0   0.210   -9.8884  -2.2159   2.0306
 PC8  H46  H  HCH3   0   0.216   -9.6095  -3.1822   4.3295
 PC8  H47  H  HCH3   0   0.215   -9.4499  -1.5605   4.9958
 PC8  H48  H  HCH3   0   0.226  -10.9758  -2.0733   4.2810

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
 PC8  O1   P1   deloc   1.501  0.020  1.501
 PC8  O2   P1   deloc   1.497  0.020  1.497
 PC8  P1   O3   single  1.651  0.020  1.651
 PC8  P1   O4   single  1.633  0.020  1.633
 PC8  O3   C1   single  1.407  0.020  1.407
 PC8  C1   C2   single  1.512  0.020  1.512
 PC8  C1   H1   single  0.970  0.020  1.090
 PC8  C1   H2   single  0.970  0.020  1.090
 PC8  C2   N1   single  1.509  0.020  1.509
 PC8  C2   H3   single  0.970  0.020  1.090
 PC8  C2   H4   single  0.970  0.020  1.090
 PC8  N1   C3   single  1.488  0.020  1.488
 PC8  N1   C4   single  1.491  0.020  1.491
 PC8  N1   C5   single  1.492  0.020  1.492
 PC8  C3   H5   single  0.970  0.020  1.090
 PC8  C3   H6   single  0.970  0.020  1.090
 PC8  C3   H7   single  0.970  0.020  1.090
 PC8  C4   H8   single  0.970  0.020  1.090
 PC8  C4   H9   single  0.970  0.020  1.090
 PC8  C4   H10  single  0.970  0.020  1.090
 PC8  C5   H11  single  0.970  0.020  1.090
 PC8  C5   H12  single  0.970  0.020  1.090
 PC8  C5   H13  single  0.970  0.020  1.090
 PC8  O4   C6   single  1.409  0.020  1.409
 PC8  C6   C7   single  1.517  0.020  1.517
 PC8  C6   H14  single  0.970  0.020  1.090
 PC8  C6   H15  single  0.970  0.020  1.090
 PC8  C7   C8   single  1.513  0.020  1.513
 PC8  C7   O7   single  1.432  0.020  1.432
 PC8  C7   H16  single  0.970  0.020  1.090
 PC8  C8   O5   single  1.422  0.020  1.422
 PC8  C8   H17  single  0.970  0.020  1.090
 PC8  C8   H18  single  0.970  0.020  1.090
 PC8  O5   C9   single  1.326  0.020  1.326
 PC8  C9   O6   double  1.208  0.020  1.208
 PC8  C9   C10  single  1.502  0.020  1.502
 PC8  C10  C11  single  1.521  0.020  1.521
 PC8  C10  H19  single  0.970  0.020  1.090
 PC8  C10  H20  single  0.970  0.020  1.090
 PC8  C11  C12  single  1.523  0.020  1.523
 PC8  C11  H21  single  0.970  0.020  1.090
 PC8  C11  H22  single  0.970  0.020  1.090
 PC8  C12  C13  single  1.523  0.020  1.523
 PC8  C12  H23  single  0.970  0.020  1.090
 PC8  C12  H24  single  0.970  0.020  1.090
 PC8  C13  C14  single  1.523  0.020  1.523
 PC8  C13  H25  single  0.970  0.020  1.090
 PC8  C13  H26  single  0.970  0.020  1.090
 PC8  C14  C15  single  1.524  0.020  1.524
 PC8  C14  H27  single  0.970  0.020  1.090
 PC8  C14  H28  single  0.970  0.020  1.090
 PC8  C15  C16  single  1.522  0.020  1.522
 PC8  C15  H29  single  0.970  0.020  1.090
 PC8  C15  H30  single  0.970  0.020  1.090
 PC8  C16  H31  single  0.970  0.020  1.090
 PC8  C16  H32  single  0.970  0.020  1.090
 PC8  C16  H33  single  0.970  0.020  1.090
 PC8  O7   C17  single  1.332  0.020  1.332
 PC8  C17  O8   double  1.205  0.020  1.205
 PC8  C17  C18  single  1.504  0.020  1.504
 PC8  C18  C19  single  1.520  0.020  1.520
 PC8  C18  H34  single  0.970  0.020  1.090
 PC8  C18  H35  single  0.970  0.020  1.090
 PC8  C19  C20  single  1.523  0.020  1.523
 PC8  C19  H36  single  0.970  0.020  1.090
 PC8  C19  H37  single  0.970  0.020  1.090
 PC8  C20  C21  single  1.523  0.020  1.523
 PC8  C20  H38  single  0.970  0.020  1.090
 PC8  C20  H39  single  0.970  0.020  1.090
 PC8  C21  C22  single  1.523  0.020  1.523
 PC8  C21  H40  single  0.970  0.020  1.090
 PC8  C21  H41  single  0.970  0.020  1.090
 PC8  C22  C23  single  1.524  0.020  1.524
 PC8  C22  H42  single  0.970  0.020  1.090
 PC8  C22  H43  single  0.970  0.020  1.090
 PC8  C23  C24  single  1.522  0.020  1.522
 PC8  C23  H44  single  0.970  0.020  1.090
 PC8  C23  H45  single  0.970  0.020  1.090
 PC8  C24  H46  single  0.970  0.020  1.090
 PC8  C24  H47  single  0.970  0.020  1.090
 PC8  C24  H48  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
 PC8  O4   P1   O3    93.28  3.000
 PC8  O4   P1   O2   110.41  3.000
 PC8  O3   P1   O2   110.43  3.000
 PC8  O4   P1   O1   111.27  3.000
 PC8  O3   P1   O1   108.70  3.000
 PC8  O2   P1   O1   119.59  3.000
 PC8  C1   O3   P1   118.66  3.000
 PC8  H2   C1   H1   106.12  3.000
 PC8  H2   C1   C2   104.96  3.000
 PC8  H1   C1   C2   110.62  3.000
 PC8  H2   C1   O3   109.89  3.000
 PC8  H1   C1   O3   112.78  3.000
 PC8  C2   C1   O3   112.01  3.000
 PC8  H4   C2   H3   107.81  3.000
 PC8  H4   C2   N1   106.40  3.000
 PC8  H3   C2   N1   106.09  3.000
 PC8  H4   C2   C1   110.87  3.000
 PC8  H3   C2   C1   107.74  3.000
 PC8  N1   C2   C1   117.48  3.000
 PC8  C5   N1   C4   108.25  3.000
 PC8  C5   N1   C3   109.48  3.000
 PC8  C4   N1   C3   108.84  3.000
 PC8  C5   N1   C2   112.03  3.000
 PC8  C4   N1   C2   107.01  3.000
 PC8  C3   N1   C2   111.11  3.000
 PC8  H7   C3   H6   109.48  3.000
 PC8  H7   C3   H5   110.33  3.000
 PC8  H6   C3   H5   109.28  3.000
 PC8  H7   C3   N1   109.76  3.000
 PC8  H6   C3   N1   108.65  3.000
 PC8  H5   C3   N1   109.31  3.000
 PC8  H10  C4   H9   109.61  3.000
 PC8  H10  C4   H8   109.81  3.000
 PC8  H9   C4   H8   109.77  3.000
 PC8  H10  C4   N1   109.20  3.000
 PC8  H9   C4   N1   109.24  3.000
 PC8  H8   C4   N1   109.19  3.000
 PC8  H13  C5   H12  109.52  3.000
 PC8  H13  C5   H11  110.10  3.000
 PC8  H12  C5   H11  109.49  3.000
 PC8  H13  C5   N1   109.16  3.000
 PC8  H12  C5   N1   108.30  3.000
 PC8  H11  C5   N1   110.24  3.000
 PC8  C6   O4   P1   120.46  3.000
 PC8  H15  C6   H14  106.36  3.000
 PC8  H15  C6   C7   109.13  3.000
 PC8  H14  C6   C7   107.17  3.000
 PC8  H15  C6   O4   109.13  3.000
 PC8  H14  C6   O4   112.65  3.000
 PC8  C7   C6   O4   112.19  3.000
 PC8  H16  C7   O7   110.25  3.000
 PC8  H16  C7   C8   105.88  3.000
 PC8  O7   C7   C8   107.50  3.000
 PC8  H16  C7   C6   106.26  3.000
 PC8  O7   C7   C6   111.48  3.000
 PC8  C8   C7   C6   115.29  3.000
 PC8  H18  C8   H17  107.59  3.000
 PC8  H18  C8   O5   109.54  3.000
 PC8  H17  C8   O5   111.44  3.000
 PC8  H18  C8   C7   109.66  3.000
 PC8  H17  C8   C7   108.45  3.000
 PC8  O5   C8   C7   110.11  3.000
 PC8  C9   O5   C8   117.63  3.000
 PC8  C10  C9   O6   124.64  3.000
 PC8  C10  C9   O5   112.10  3.000
 PC8  O6   C9   O5   123.26  3.000
 PC8  H20  C10  H19  106.11  3.000
 PC8  H20  C10  C11  110.12  3.000
 PC8  H19  C10  C11  110.89  3.000
 PC8  H20  C10  C9   105.49  3.000
 PC8  H19  C10  C9   109.80  3.000
 PC8  C11  C10  C9   114.00  3.000
 PC8  H22  C11  H21  106.52  3.000
 PC8  H22  C11  C12  109.55  3.000
 PC8  H21  C11  C12  109.33  3.000
 PC8  H22  C11  C10  109.83  3.000
 PC8  H21  C11  C10  109.89  3.000
 PC8  C12  C11  C10  111.59  3.000
 PC8  H24  C12  H23  106.11  3.000
 PC8  H24  C12  C13  108.96  3.000
 PC8  H23  C12  C13  109.36  3.000
 PC8  H24  C12  C11  109.11  3.000
 PC8  H23  C12  C11  109.77  3.000
 PC8  C13  C12  C11  113.28  3.000
 PC8  H26  C13  H25  106.11  3.000
 PC8  H26  C13  C14  109.50  3.000
 PC8  H25  C13  C14  109.44  3.000
 PC8  H26  C13  C12  109.35  3.000
 PC8  H25  C13  C12  109.25  3.000
 PC8  C14  C13  C12  112.96  3.000
 PC8  H28  C14  H27  105.95  3.000
 PC8  H28  C14  C15  109.25  3.000
 PC8  H27  C14  C15  109.24  3.000
 PC8  H28  C14  C13  109.33  3.000
 PC8  H27  C14  C13  109.40  3.000
 PC8  C15  C14  C13  113.40  3.000
 PC8  H30  C15  H29  106.07  3.000
 PC8  H30  C15  C16  109.65  3.000
 PC8  H29  C15  C16  109.58  3.000
 PC8  H30  C15  C14  109.26  3.000
 PC8  H29  C15  C14  109.25  3.000
 PC8  C16  C15  C14  112.80  3.000
 PC8  H33  C16  H32  107.60  3.000
 PC8  H33  C16  H31  107.59  3.000
 PC8  H32  C16  H31  107.39  3.000
 PC8  H33  C16  C15  111.69  3.000
 PC8  H32  C16  C15  111.23  3.000
 PC8  H31  C16  C15  111.14  3.000
 PC8  C17  O7   C7   118.99  3.000
 PC8  C18  C17  O8   125.07  3.000
 PC8  C18  C17  O7   111.37  3.000
 PC8  O8   C17  O7   123.56  3.000
 PC8  H35  C18  H34  105.39  3.000
 PC8  H35  C18  C19  110.54  3.000
 PC8  H34  C18  C19  110.70  3.000
 PC8  H35  C18  C17  107.92  3.000
 PC8  H34  C18  C17  108.50  3.000
 PC8  C19  C18  C17  113.43  3.000
 PC8  H37  C19  H36  106.33  3.000
 PC8  H37  C19  C20  109.35  3.000
 PC8  H36  C19  C20  109.29  3.000
 PC8  H37  C19  C18  109.72  3.000
 PC8  H36  C19  C18  109.66  3.000
 PC8  C20  C19  C18  112.31  3.000
 PC8  H39  C20  H38  106.06  3.000
 PC8  H39  C20  C21  109.43  3.000
 PC8  H38  C20  C21  109.36  3.000
 PC8  H39  C20  C19  109.55  3.000
 PC8  H38  C20  C19  109.68  3.000
 PC8  C21  C20  C19  112.55  3.000
 PC8  H41  C21  H40  105.97  3.000
 PC8  H41  C21  C22  109.37  3.000
 PC8  H40  C21  C22  109.30  3.000
 PC8  H41  C21  C20  109.26  3.000
 PC8  H40  C21  C20  109.24  3.000
 PC8  C22  C21  C20  113.44  3.000
 PC8  H43  C22  H42  105.96  3.000
 PC8  H43  C22  C23  109.28  3.000
 PC8  H42  C22  C23  109.28  3.000
 PC8  H43  C22  C21  109.41  3.000
 PC8  H42  C22  C21  109.47  3.000
 PC8  C23  C22  C21  113.19  3.000
 PC8  H45  C23  H44  105.99  3.000
 PC8  H45  C23  C24  109.58  3.000
 PC8  H44  C23  C24  109.59  3.000
 PC8  H45  C23  C22  109.26  3.000
 PC8  H44  C23  C22  109.25  3.000
 PC8  C24  C23  C22  112.94  3.000
 PC8  H48  C24  H47  107.61  3.000
 PC8  H48  C24  H46  107.54  3.000
 PC8  H47  C24  H46  107.48  3.000
 PC8  H48  C24  C23  111.63  3.000
 PC8  H47  C24  C23  111.19  3.000
 PC8  H46  C24  C23  111.19  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
 PC8  Var_01  C2   C1   O3   P1   -136.67  30.0  3
 PC8  Var_02  C7   C6   O4   P1    126.76  30.0  3
 PC8  Var_03  N1   C2   C1   O3     69.58  30.0  3
 PC8  Var_04  O4   P1   O3   C1    166.83  30.0  1
 PC8  Var_05  C3   N1   C2   C1     52.69  30.0  3
 PC8  Var_06  O8   C17  O7   C7      0.94  30.0  3
 PC8  Var_07  O6   C9   O5   C8     -2.83  30.0  3
 PC8  Var_08  C11  C10  C9   O5    154.42  30.0  3
 PC8  Var_09  C12  C11  C10  C9    175.79  30.0  3
 PC8  Var_10  C13  C12  C11  C10   178.92  30.0  3
 PC8  Var_11  C14  C13  C12  C11   179.12  30.0  3
 PC8  Var_12  C15  C14  C13  C12  -179.94  30.0  3
 PC8  Var_13  C16  C15  C14  C13   179.51  30.0  3
 PC8  Var_14  C19  C18  C17  O7   -178.04  30.0  3
 PC8  Var_15  C20  C19  C18  C17  -178.52  30.0  3
 PC8  Var_16  C21  C20  C19  C18  -179.47  30.0  3
 PC8  Var_17  C22  C21  C20  C19  -179.27  30.0  3
 PC8  Var_18  C23  C22  C21  C20   179.90  30.0  3
 PC8  Var_19  C24  C23  C22  C21  -179.82  30.0  3
 PC8  Var_20  H5   C3   N1   C2     54.28  30.0  3
 PC8  Var_21  H8   C4   N1   C2    178.97  30.0  3
 PC8  Var_22  H11  C5   N1   C2     70.03  30.0  3
 PC8  Var_23  H17  C8   O5   C9    -44.72  30.0  1
 PC8  Var_24  H31  C16  C15  C14   -60.31  30.0  3
 PC8  Var_25  H46  C24  C23  C22   -61.05  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
 PC8  chir_02  C7  C6  C8  O7  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
 PC8  plan-1  O5   0.020
 PC8  plan-1  C9   0.020
 PC8  plan-1  O6   0.020
 PC8  plan-1  C10  0.020
 PC8  plan-2  O7   0.020
 PC8  plan-2  C17  0.020
 PC8  plan-2  O8   0.020
 PC8  plan-2  C18  0.020

