# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 21:35:36 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: (4R,7R,18Z)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C
#
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
 42H  42H  '(4R,7R,18Z)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide'  ligand  87  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_42H
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
 42H  O6   O  O      0  -0.454    1.4428  -2.3200   1.8908
 42H  C8   C  C      0   0.605    1.3953  -1.5163   0.9929
 42H  O5   O  O2     0  -0.459    2.4755  -1.0069   0.4113
 42H  C7   C  CH2    0  -0.184    3.7559  -1.4223   0.8837
 42H  C    C  CH1    0  -0.056    4.7990  -0.7770  -0.0132
 42H  C1   C  CH2    0  -0.163    6.1793  -1.2846   0.3752
 42H  O1   O  O2     0  -0.609    7.1202  -0.7629  -0.5378
 42H  P    P  P      0   1.361    8.7087  -1.0288  -0.2545
 42H  O4   O  O      0  -0.778    9.1087  -2.3980  -0.7038
 42H  O3   O  O2     0  -0.609    9.1798   0.0926  -1.3654
 42H  C2   C  CH2    0  -0.186   10.5603   0.3340  -1.5055
 42H  C3   C  CH2    0  -0.341   10.8712   1.8123  -1.5629
 42H  N    N  NT     1  -0.378   10.7305   2.6065  -0.2887
 42H  C6   C  CH3    0  -0.547   11.2933   3.9613  -0.5554
 42H  C5   C  CH3    0  -0.555    9.3058   2.7671   0.1264
 42H  C4   C  CH3    0  -0.568   11.4968   1.9763   0.8221
 42H  O2   O  OP    -1  -0.786    9.0870  -0.5587   1.1206
 42H  O    O  OH1    0  -0.653    4.7171   0.6249  -0.0062
 42H  C9   C  CH2    0  -0.580    0.1342  -0.9497   0.4009
 42H  C10  C  CH2    0  -0.418   -1.1001  -1.8004   0.6620
 42H  C11  C  CH2    0  -0.415   -2.3395  -1.2153  -0.0021
 42H  C12  C  CH2    0  -0.413   -3.5776  -2.0851   0.1741
 42H  C13  C  CH2    0  -0.413   -4.8198  -1.4910  -0.4785
 42H  C14  C  CH2    0  -0.413   -6.0460  -2.3871  -0.3599
 42H  C15  C  CH2    0  -0.488   -7.2819  -1.8012  -1.0457
 42H  C16  C  C1     0  -0.213   -8.4567  -2.7244  -0.9654
 42H  C17  C  C1     0  -0.215   -9.6270  -2.5078  -0.3663
 42H  C18  C  CH2    0  -0.487  -10.0897  -1.2705   0.3380
 42H  C19  C  CH2    0  -0.413  -11.2992  -0.6427  -0.3576
 42H  C20  C  CH2    0  -0.413  -11.8462   0.5782   0.3721
 42H  C21  C  CH2    0  -0.411  -13.0627   1.1872  -0.3146
 42H  C22  C  CH2    0  -0.411  -13.6140   2.4119   0.4059
 42H  C23  C  CH2    0  -0.406  -14.8366   3.0131  -0.2765
 42H  C24  C  CH2    0  -0.418  -15.3883   4.2380   0.4435
 42H  C25  C  CH3    0  -0.662  -16.6114   4.8329  -0.2409
 42H  H1   H  HCH2   0   0.238    3.8922  -1.1172   1.9264
 42H  H2   H  HCH2   0   0.240    3.8426  -2.5107   0.8394
 42H  H3   H  HCH1   0   0.242    4.5998  -1.0838  -1.0453
 42H  H4   H  HCH2   0   0.216    6.4117  -0.9762   1.4027
 42H  H5   H  HCH2   0   0.220    6.1783  -2.3807   0.3570
 42H  H6   H  HCH2   0   0.237   11.1614  -0.1530  -0.7319
 42H  H7   H  HCH2   0   0.263   10.9111  -0.0690  -2.4599
 42H  H8   H  HCH2   0   0.302   11.9123   1.9188  -1.8699
 42H  H9   H  HCH2   0   0.305   10.2525   2.3088  -2.3104
 42H  H10  H  HCH3   0   0.295   10.7523   4.4160  -1.3813
 42H  H11  H  HCH3   0   0.293   11.1836   4.5713   0.3371
 42H  H12  H  HCH3   0   0.294   12.3460   3.8708  -0.8098
 42H  H13  H  HCH3   0   0.302    8.9066   1.8168   0.4595
 42H  H14  H  HCH3   0   0.284    9.2695   3.4794   0.9468
 42H  H15  H  HCH3   0   0.286    8.7297   3.1506  -0.7112
 42H  H16  H  HCH3   0   0.292   12.5131   1.7833   0.4901
 42H  H17  H  HCH3   0   0.296   11.5140   2.6619   1.6649
 42H  H18  H  HCH3   0   0.297   11.0101   1.0524   1.1192
 42H  H20  H  HOH1   0   0.446    4.9865   0.9499   0.8601
 42H  H21  H  HCH2   0   0.278   -0.0027   0.0518   0.8252
 42H  H22  H  HCH2   0   0.264    0.2794  -0.7981  -0.6713
 42H  H23  H  HCH2   0   0.224   -0.9326  -2.8153   0.2895
 42H  H24  H  HCH2   0   0.226   -1.2696  -1.8899   1.7376
 42H  H25  H  HCH2   0   0.213   -2.5359  -0.2157   0.4014
 42H  H26  H  HCH2   0   0.212   -2.1478  -1.0777  -1.0717
 42H  H27  H  HCH2   0   0.209   -3.3846  -3.0768  -0.2494
 42H  H28  H  HCH2   0   0.210   -3.7667  -2.2412   1.2415
 42H  H29  H  HCH2   0   0.210   -5.0358  -0.5158  -0.0285
 42H  H30  H  HCH2   0   0.209   -4.6148  -1.2981  -1.5373
 42H  H31  H  HCH2   0   0.212   -5.8221  -3.3676  -0.7942
 42H  H32  H  HCH2   0   0.215   -6.2730  -2.5654   0.6958
 42H  H33  H  HCH2   0   0.229   -7.5126  -0.8262  -0.6109
 42H  H34  H  HCH2   0   0.227   -7.0412  -1.6191  -2.0991
 42H  H35  H  H      0   0.226   -8.3111  -3.6913  -1.4420
 42H  H36  H  H      0   0.226  -10.3618  -3.3086  -0.4044
 42H  H37  H  HCH2   0   0.226  -10.3732  -1.5302   1.3640
 42H  H38  H  HCH2   0   0.229   -9.2895  -0.5311   0.4185
 42H  H39  H  HCH2   0   0.215  -11.0208  -0.3657  -1.3793
 42H  H40  H  HCH2   0   0.212  -12.0905  -1.3945  -0.4502
 42H  H41  H  HCH2   0   0.208  -12.1104   0.2991   1.3979
 42H  H42  H  HCH2   0   0.208  -11.0590   1.3354   0.4559
 42H  H43  H  HCH2   0   0.207  -12.8002   1.4593  -1.3428
 42H  H44  H  HCH2   0   0.207  -13.8495   0.4287  -0.3929
 42H  H45  H  HCH2   0   0.206  -13.8710   2.1409   1.4358
 42H  H46  H  HCH2   0   0.206  -12.8294   3.1732   0.4798
 42H  H47  H  HCH2   0   0.205  -14.5809   3.2837  -1.3070
 42H  H48  H  HCH2   0   0.205  -15.6220   2.2524  -0.3494
 42H  H49  H  HCH2   0   0.210  -15.6420   3.9675   1.4732
 42H  H50  H  HCH2   0   0.209  -14.6045   4.9986   0.5154
 42H  H51  H  HCH3   0   0.215  -16.3806   5.1482  -1.2602
 42H  H52  H  HCH3   0   0.215  -17.4252   4.1075  -0.2978
 42H  H53  H  HCH3   0   0.225  -16.9843   5.7056   0.2966

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
 42H  C19  C18  single  1.530  0.020  1.530
 42H  C19  C20  single  1.524  0.020  1.524
 42H  C18  C17  single  1.497  0.020  1.497
 42H  C17  C16  double  1.332  0.020  1.332
 42H  C20  C21  single  1.524  0.020  1.524
 42H  C21  C22  single  1.524  0.020  1.524
 42H  C22  C23  single  1.524  0.020  1.524
 42H  C16  C15  single  1.496  0.020  1.496
 42H  C23  C24  single  1.524  0.020  1.524
 42H  C15  C14  single  1.530  0.020  1.530
 42H  C24  C25  single  1.523  0.020  1.523
 42H  C14  C13  single  1.523  0.020  1.523
 42H  C12  C13  single  1.524  0.020  1.524
 42H  C12  C11  single  1.523  0.020  1.523
 42H  C11  C10  single  1.523  0.020  1.523
 42H  C10  C9   single  1.522  0.020  1.522
 42H  O6   C8   double  1.206  0.020  1.206
 42H  C8   O5   single  1.328  0.020  1.328
 42H  C8   C9   single  1.504  0.020  1.504
 42H  O5   C7   single  1.427  0.020  1.427
 42H  C    C7   single  1.520  0.020  1.520
 42H  C    O    single  1.404  0.020  1.404
 42H  C    C1   single  1.521  0.020  1.521
 42H  O4   P    deloc   1.496  0.020  1.496
 42H  C1   O1   single  1.411  0.020  1.411
 42H  O1   P    single  1.635  0.020  1.635
 42H  P    O3   single  1.647  0.020  1.647
 42H  P    O2   deloc   1.502  0.020  1.502
 42H  O3   C2   single  1.408  0.020  1.408
 42H  C2   C3   single  1.512  0.020  1.512
 42H  C3   N    single  1.508  0.020  1.508
 42H  C5   N    single  1.493  0.020  1.493
 42H  C6   N    single  1.491  0.020  1.491
 42H  N    C4   single  1.489  0.020  1.489
 42H  C7   H1   single  0.970  0.020  1.090
 42H  C7   H2   single  0.970  0.020  1.090
 42H  C    H3   single  0.970  0.020  1.090
 42H  C1   H4   single  0.970  0.020  1.090
 42H  C1   H5   single  0.970  0.020  1.090
 42H  C2   H6   single  0.970  0.020  1.090
 42H  C2   H7   single  0.970  0.020  1.090
 42H  C3   H8   single  0.970  0.020  1.090
 42H  C3   H9   single  0.970  0.020  1.090
 42H  C6   H10  single  0.970  0.020  1.090
 42H  C6   H11  single  0.970  0.020  1.090
 42H  C6   H12  single  0.970  0.020  1.090
 42H  C5   H13  single  0.970  0.020  1.090
 42H  C5   H14  single  0.970  0.020  1.090
 42H  C5   H15  single  0.970  0.020  1.090
 42H  C4   H16  single  0.970  0.020  1.090
 42H  C4   H17  single  0.970  0.020  1.090
 42H  C4   H18  single  0.970  0.020  1.090
 42H  O    H20  single  0.850  0.020  0.980
 42H  C9   H21  single  0.970  0.020  1.090
 42H  C9   H22  single  0.970  0.020  1.090
 42H  C10  H23  single  0.970  0.020  1.090
 42H  C10  H24  single  0.970  0.020  1.090
 42H  C11  H25  single  0.970  0.020  1.090
 42H  C11  H26  single  0.970  0.020  1.090
 42H  C12  H27  single  0.970  0.020  1.090
 42H  C12  H28  single  0.970  0.020  1.090
 42H  C13  H29  single  0.970  0.020  1.090
 42H  C13  H30  single  0.970  0.020  1.090
 42H  C14  H31  single  0.970  0.020  1.090
 42H  C14  H32  single  0.970  0.020  1.090
 42H  C15  H33  single  0.970  0.020  1.090
 42H  C15  H34  single  0.970  0.020  1.090
 42H  C16  H35  single  0.930  0.020  1.080
 42H  C17  H36  single  0.930  0.020  1.080
 42H  C18  H37  single  0.970  0.020  1.090
 42H  C18  H38  single  0.970  0.020  1.090
 42H  C19  H39  single  0.970  0.020  1.090
 42H  C19  H40  single  0.970  0.020  1.090
 42H  C20  H41  single  0.970  0.020  1.090
 42H  C20  H42  single  0.970  0.020  1.090
 42H  C21  H43  single  0.970  0.020  1.090
 42H  C21  H44  single  0.970  0.020  1.090
 42H  C22  H45  single  0.970  0.020  1.090
 42H  C22  H46  single  0.970  0.020  1.090
 42H  C23  H47  single  0.970  0.020  1.090
 42H  C23  H48  single  0.970  0.020  1.090
 42H  C24  H49  single  0.970  0.020  1.090
 42H  C24  H50  single  0.970  0.020  1.090
 42H  C25  H51  single  0.970  0.020  1.090
 42H  C25  H52  single  0.970  0.020  1.090
 42H  C25  H53  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
 42H  C9   C8   O5   111.41  3.000
 42H  C9   C8   O6   125.25  3.000
 42H  O5   C8   O6   123.33  3.000
 42H  C7   O5   C8   118.24  3.000
 42H  H2   C7   H1   107.84  3.000
 42H  H2   C7   C    110.15  3.000
 42H  H1   C7   C    110.99  3.000
 42H  H2   C7   O5   110.35  3.000
 42H  H1   C7   O5   110.25  3.000
 42H  C    C7   O5   107.28  3.000
 42H  H3   C    O    105.89  3.000
 42H  H3   C    C1   108.20  3.000
 42H  O    C    C1   112.63  3.000
 42H  H3   C    C7   108.21  3.000
 42H  C1   C    C7   109.30  3.000
 42H  O    C    C7   112.39  3.000
 42H  H5   C1   H4   107.26  3.000
 42H  H5   C1   O1   111.07  3.000
 42H  H4   C1   O1   111.14  3.000
 42H  H5   C1   C    109.18  3.000
 42H  H4   C1   C    109.72  3.000
 42H  O1   C1   C    108.45  3.000
 42H  P    O1   C1   118.39  3.000
 42H  O2   P    O3   109.41  3.000
 42H  O2   P    O4   119.62  3.000
 42H  O3   P    O4   110.13  3.000
 42H  O2   P    O1   110.64  3.000
 42H  O3   P    O1    92.88  3.000
 42H  O4   P    O1   110.90  3.000
 42H  C2   O3   P    117.65  3.000
 42H  H7   C2   H6   106.06  3.000
 42H  H7   C2   C3   105.14  3.000
 42H  H6   C2   C3   110.43  3.000
 42H  H7   C2   O3   109.76  3.000
 42H  H6   C2   O3   113.07  3.000
 42H  C3   C2   O3   111.90  3.000
 42H  H9   C3   H8   107.72  3.000
 42H  H9   C3   N    106.66  3.000
 42H  H8   C3   N    105.99  3.000
 42H  H9   C3   C2   110.78  3.000
 42H  H8   C3   C2   107.61  3.000
 42H  N    C3   C2   117.63  3.000
 42H  C4   N    C5   109.22  3.000
 42H  C4   N    C6   108.89  3.000
 42H  C5   N    C6   108.19  3.000
 42H  C4   N    C3   111.06  3.000
 42H  C6   N    C3   106.99  3.000
 42H  C5   N    C3   112.37  3.000
 42H  H12  C6   H11  109.68  3.000
 42H  H12  C6   H10  109.82  3.000
 42H  H11  C6   H10  109.82  3.000
 42H  H12  C6   N    109.38  3.000
 42H  H11  C6   N    108.97  3.000
 42H  H10  C6   N    109.16  3.000
 42H  H15  C5   H14  109.44  3.000
 42H  H15  C5   H13  110.57  3.000
 42H  H14  C5   H13  109.29  3.000
 42H  H15  C5   N    109.25  3.000
 42H  H14  C5   N    108.19  3.000
 42H  H13  C5   N    110.05  3.000
 42H  H18  C4   H17  109.38  3.000
 42H  H18  C4   H16  110.59  3.000
 42H  H17  C4   H16  109.53  3.000
 42H  H18  C4   N    109.48  3.000
 42H  H17  C4   N    108.65  3.000
 42H  H16  C4   N    109.18  3.000
 42H  H20  O    C    108.96  3.000
 42H  H22  C9   H21  105.64  3.000
 42H  H22  C9   C10  110.72  3.000
 42H  H21  C9   C10  110.07  3.000
 42H  H22  C9   C8   109.10  3.000
 42H  H21  C9   C8   107.25  3.000
 42H  C10  C9   C8   113.71  3.000
 42H  H24  C10  H23  106.44  3.000
 42H  H24  C10  C11  109.54  3.000
 42H  H23  C10  C11  109.42  3.000
 42H  H24  C10  C9   109.91  3.000
 42H  H23  C10  C9   109.63  3.000
 42H  C11  C10  C9   111.75  3.000
 42H  H26  C11  H25  106.05  3.000
 42H  H26  C11  C12  109.08  3.000
 42H  H25  C11  C12  109.43  3.000
 42H  H26  C11  C10  109.36  3.000
 42H  H25  C11  C10  109.62  3.000
 42H  C12  C11  C10  113.05  3.000
 42H  H28  C12  H27  106.15  3.000
 42H  H28  C12  C13  109.40  3.000
 42H  H27  C12  C13  109.34  3.000
 42H  H28  C12  C11  109.54  3.000
 42H  H27  C12  C11  109.21  3.000
 42H  C13  C12  C11  112.98  3.000
 42H  H30  C13  H29  106.09  3.000
 42H  H30  C13  C14  109.23  3.000
 42H  H29  C13  C14  109.45  3.000
 42H  H30  C13  C12  109.27  3.000
 42H  H29  C13  C12  109.39  3.000
 42H  C14  C13  C12  113.17  3.000
 42H  H32  C14  H31  106.19  3.000
 42H  H32  C14  C15  109.10  3.000
 42H  H31  C14  C15  109.28  3.000
 42H  H32  C14  C13  109.74  3.000
 42H  H31  C14  C13  109.34  3.000
 42H  C15  C14  C13  112.96  3.000
 42H  H34  C15  H33  106.30  3.000
 42H  H34  C15  C16  109.06  3.000
 42H  H33  C15  C16  111.32  3.000
 42H  H34  C15  C14  108.49  3.000
 42H  H33  C15  C14  109.52  3.000
 42H  C16  C15  C14  111.96  3.000
 42H  H35  C16  C17  117.32  3.000
 42H  H35  C16  C15  114.82  3.000
 42H  C17  C16  C15  127.84  3.000
 42H  H36  C17  C18  114.60  3.000
 42H  H36  C17  C16  117.26  3.000
 42H  C18  C17  C16  128.12  3.000
 42H  H38  C18  H37  106.32  3.000
 42H  H38  C18  C19  109.56  3.000
 42H  H37  C18  C19  108.57  3.000
 42H  H38  C18  C17  111.58  3.000
 42H  H37  C18  C17  108.94  3.000
 42H  C19  C18  C17  111.69  3.000
 42H  H40  C19  H39  106.18  3.000
 42H  H40  C19  C20  109.33  3.000
 42H  H39  C19  C20  109.61  3.000
 42H  H40  C19  C18  109.14  3.000
 42H  H39  C19  C18  109.09  3.000
 42H  C20  C19  C18  113.26  3.000
 42H  H42  C20  H41  106.13  3.000
 42H  H42  C20  C21  109.38  3.000
 42H  H41  C20  C21  109.34  3.000
 42H  H42  C20  C19  109.42  3.000
 42H  H41  C20  C19  109.32  3.000
 42H  C21  C20  C19  113.01  3.000
 42H  H44  C21  H43  106.08  3.000
 42H  H44  C21  C22  109.28  3.000
 42H  H43  C21  C22  109.31  3.000
 42H  H44  C21  C20  109.20  3.000
 42H  H43  C21  C20  109.32  3.000
 42H  C22  C21  C20  113.38  3.000
 42H  H46  C22  H45  106.05  3.000
 42H  H46  C22  C23  109.31  3.000
 42H  H45  C22  C23  109.29  3.000
 42H  H46  C22  C21  109.34  3.000
 42H  H45  C22  C21  109.29  3.000
 42H  C23  C22  C21  113.30  3.000
 42H  H48  C23  H47  106.03  3.000
 42H  H48  C23  C24  109.27  3.000
 42H  H47  C23  C24  109.29  3.000
 42H  H48  C23  C22  109.33  3.000
 42H  H47  C23  C22  109.35  3.000
 42H  C24  C23  C22  113.32  3.000
 42H  H50  C24  H49  106.02  3.000
 42H  H50  C24  C25  109.47  3.000
 42H  H49  C24  C25  109.46  3.000
 42H  H50  C24  C23  109.29  3.000
 42H  H49  C24  C23  109.25  3.000
 42H  C25  C24  C23  113.10  3.000
 42H  H53  C25  H52  107.61  3.000
 42H  H53  C25  H51  107.53  3.000
 42H  H52  C25  H51  107.51  3.000
 42H  H53  C25  C24  111.45  3.000
 42H  H52  C25  C24  111.27  3.000
 42H  H51  C25  C24  111.27  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
 42H  Var_01  C18  C17  C16  C15     2.42   0.0  2
 42H  Var_02  C10  C9   C8   O6    -20.49  30.0  3
 42H  Var_03  C    C7   O5   C8    175.82  30.0  3
 42H  Var_04  C11  C10  C9   C8   -177.76  30.0  1
 42H  Var_05  O4   P    O1   C1     80.52  30.0  3
 42H  Var_06  C3   C2   O3   P    -134.60  30.0  3
 42H  Var_07  N    C3   C2   O3     71.69  30.0  3
 42H  Var_08  C5   N    C3   C2    -70.15  30.0  3
 42H  Var_09  C12  C11  C10  C9    176.75  30.0  1
 42H  Var_10  C13  C12  C11  C10   179.40  30.0  1
 42H  Var_11  C14  C13  C12  C11   177.37  30.0  3
 42H  Var_12  C15  C14  C13  C12  -178.63  30.0  2
 42H  Var_13  C16  C15  C14  C13   177.60  30.0  2
 42H  Var_14  C17  C16  C15  C14   117.73  30.0  1
 42H  Var_15  C19  C18  C17  C16   116.70  30.0  1
 42H  Var_16  C20  C19  C18  C17   176.92  30.0  2
 42H  Var_17  C21  C20  C19  C18  -179.18  30.0  3
 42H  Var_18  C22  C21  C20  C19  -179.81  30.0  3
 42H  Var_19  C23  C22  C21  C20  -179.56  30.0  3
 42H  Var_20  C24  C23  C22  C21  -179.99  30.0  3
 42H  Var_21  C25  C24  C23  C22  -179.88  30.0  3
 42H  Var_22  H4   C1   O1   P      53.01  30.0  1
 42H  Var_23  H13  C5   N    C3     69.92  30.0  3
 42H  Var_24  H10  C6   N    C3     58.56  30.0  3
 42H  Var_25  H16  C4   N    C3     50.80  30.0  3
 42H  Var_26  H51  C25  C24  C23   -60.06  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
 42H  chir_01  C  C7  O  C1  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
 42H  plan-1  C15  0.020
 42H  plan-1  C16  0.020
 42H  plan-1  C17  0.020
 42H  plan-1  C18  0.020
 42H  plan-1  H35  0.020
 42H  plan-1  H36  0.020
 42H  plan-2  O6   0.020
 42H  plan-2  C8   0.020
 42H  plan-2  O5   0.020
 42H  plan-2  C9   0.020

