# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 12:14:21 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  88  35  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.450    1.3834  -3.6278   0.7912
 42H  C8   C  C     0   0.607    1.2290  -2.6314   0.1309
 42H  O5   O  O2    0  -0.459    2.2222  -1.8001  -0.1740
 42H  C7   C  CH2   0  -0.190    3.5277  -2.1172   0.2997
 42H  C    C  CH1   0  -0.053    4.4374  -0.9629  -0.0880
 42H  C1   C  CH2   0  -0.188    5.8666  -1.3160   0.2900
 42H  O1   O  O2    0  -0.574    6.7068  -0.2271  -0.1105
 42H  P    P  P     0   1.473    8.2668  -0.4482  -0.3178
 42H  O4   O  O     0  -0.696    8.7010  -1.4467  -1.3092
 42H  O3   O  O2    0  -0.580    8.6402   1.0748  -0.6406
 42H  C2   C  CH2   0  -0.207    9.8587   1.3728  -1.3220
 42H  C3   C  CH2   0  -0.352   10.1353   2.8538  -1.2754
 42H  N    N  NT    1  -0.386   10.5834   3.4380   0.0388
 42H  C6   C  CH3   0  -0.548   10.9650   4.8568  -0.2250
 42H  C5   C  CH3   0  -0.538    9.4955   3.4302   1.0585
 42H  C4   C  CH3   0  -0.557   11.7688   2.7170   0.5791
 42H  O2   O  OH1   0  -0.738    8.8973  -0.7889   1.1088
 42H  O    O  OH1   0  -0.649    4.0244   0.2577   0.4651
 42H  C9   C  CH2   0  -0.584   -0.0736  -2.1698  -0.4622
 42H  C10  C  CH2   0  -0.418   -1.2904  -2.9015   0.0817
 42H  C11  C  CH2   0  -0.416   -2.5810  -2.3950  -0.5496
 42H  C12  C  CH2   0  -0.413   -3.8236  -3.0753   0.0097
 42H  C13  C  CH2   0  -0.414   -5.1157  -2.5676  -0.6171
 42H  C14  C  CH2   0  -0.413   -6.3636  -3.1979  -0.0128
 42H  C15  C  CH2   0  -0.489   -7.6555  -2.6895  -0.6549
 42H  C16  C  C1    0  -0.214   -8.8737  -3.2942  -0.0295
 42H  C17  C  C1    0  -0.212   -9.8299  -2.6673   0.6552
 42H  C18  C  CH2   0  -0.489   -9.9476  -1.1996   0.9254
 42H  C19  C  CH2   0  -0.412  -11.2066  -0.5962   0.2999
 42H  C20  C  CH2   0  -0.413  -11.3306   0.9021   0.5465
 42H  C21  C  CH2   0  -0.412  -12.6088   1.5005  -0.0279
 42H  C22  C  CH2   0  -0.411  -12.7064   3.0090   0.1631
 42H  C23  C  CH2   0  -0.406  -14.0027   3.6006  -0.3763
 42H  C24  C  CH2   0  -0.418  -14.0922   5.1129  -0.2115
 42H  C25  C  CH3   0  -0.663  -15.3970   5.6889  -0.7441
 42H  H1   H  HCH2  0   0.242    3.5187  -2.2533   1.3857
 42H  H2   H  HCH2  0   0.247    3.8799  -3.0485  -0.1513
 42H  H3   H  HCH1  0   0.257    4.3942  -0.8328  -1.1738
 42H  H4   H  HCH2  0   0.250    5.9590  -1.4669   1.3698
 42H  H5   H  HCH2  0   0.252    6.1651  -2.2409  -0.2098
 42H  H6   H  HCH2  0   0.267   10.6952   0.7931  -0.9273
 42H  H7   H  HCH2  0   0.295    9.7624   1.1184  -2.3787
 42H  H8   H  HCH2  0   0.321   10.9378   3.0507  -1.9858
 42H  H9   H  HCH2  0   0.321    9.2596   3.4196  -1.5933
 42H  H10  H  HCH3  0   0.299   10.1080   5.3879  -0.6302
 42H  H11  H  HCH3  0   0.298   11.2734   5.3202   0.7078
 42H  H12  H  HCH3  0   0.299   11.7860   4.8831  -0.9358
 42H  H13  H  HCH3  0   0.286    9.2530   2.4132   1.3413
 42H  H14  H  HCH3  0   0.295    9.8437   3.9709   1.9343
 42H  H15  H  HCH3  0   0.297    8.6167   3.9208   0.6501
 42H  H16  H  HCH3  0   0.302   12.5448   2.6748  -0.1807
 42H  H17  H  HCH3  0   0.306   12.1325   3.2551   1.4498
 42H  H18  H  HCH3  0   0.290   11.4885   1.7123   0.8806
 42H  H19  H  HOH1  0   0.500    8.6298  -0.2270   1.8487
 42H  H20  H  HOH1  0   0.449    4.0242   0.1857   1.4264
 42H  H21  H  HCH2  0   0.269   -0.1694  -1.0922  -0.3038
 42H  H22  H  HCH2  0   0.278   -0.0059  -2.3003  -1.5482
 42H  H23  H  HCH2  0   0.226   -1.1935  -3.9751  -0.0978
 42H  H24  H  HCH2  0   0.225   -1.3433  -2.7726   1.1666
 42H  H25  H  HCH2  0   0.212   -2.6619  -1.3134  -0.3955
 42H  H26  H  HCH2  0   0.213   -2.5398  -2.5432  -1.6343
 42H  H27  H  HCH2  0   0.210   -3.7463  -4.1578  -0.1398
 42H  H28  H  HCH2  0   0.209   -3.8620  -2.9219   1.0938
 42H  H29  H  HCH2  0   0.209   -5.1708  -1.4794  -0.5013
 42H  H30  H  HCH2  0   0.210   -5.0965  -2.7552  -1.6963
 42H  H31  H  HCH2  0   0.213   -6.3106  -4.2873  -0.1125
 42H  H32  H  HCH2  0   0.215   -6.3910  -2.9922   1.0621
 42H  H33  H  HCH2  0   0.228   -7.6833  -1.5992  -0.5960
 42H  H34  H  HCH2  0   0.227   -7.6367  -2.9361  -1.7222
 42H  H35  H  H     0   0.226   -8.9590  -4.3731  -0.1365
 42H  H36  H  H     0   0.226  -10.6397  -3.2729   1.0553
 42H  H37  H  HCH2  0   0.227   -9.9835  -1.0360   2.0083
 42H  H38  H  HCH2  0   0.228   -9.0689  -0.6605   0.5641
 42H  H39  H  HCH2  0   0.215  -11.2002  -0.7886  -0.7776
 42H  H40  H  HCH2  0   0.212  -12.0906  -1.1073   0.6964
 42H  H41  H  HCH2  0   0.208  -11.2904   1.0997   1.6235
 42H  H42  H  HCH2  0   0.208  -10.4631   1.4112   0.1122
 42H  H43  H  HCH2  0   0.206  -12.6712   1.2675  -1.0968
 42H  H44  H  HCH2  0   0.207  -13.4752   1.0178   0.4376
 42H  H45  H  HCH2  0   0.206  -12.6153   3.2479   1.2288
 42H  H46  H  HCH2  0   0.206  -11.8543   3.4914  -0.3284
 42H  H47  H  HCH2  0   0.205  -14.1051   3.3466  -1.4376
 42H  H48  H  HCH2  0   0.206  -14.8537   3.1303   0.1291
 42H  H49  H  HCH2  0   0.209  -13.9834   5.3688   0.8472
 42H  H50  H  HCH2  0   0.210  -13.2469   5.5824  -0.7242
 42H  H51  H  HCH3  0   0.216  -15.5100   5.4884  -1.8113
 42H  H52  H  HCH3  0   0.215  -16.2574   5.2502  -0.2353
 42H  H53  H  HCH3  0   0.226  -15.4466   6.7695  -0.6054

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  1.333  0.020  1.333
 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  1.497  0.020  1.497
 42H  C23  C24  single  1.524  0.020  1.524
 42H  C15  C14  single  1.530  0.020  1.530
 42H  C24  C25  single  1.522  0.020  1.522
 42H  C14  C13  single  1.523  0.020  1.523
 42H  C12  C13  single  1.523  0.020  1.523
 42H  C12  C11  single  1.523  0.020  1.523
 42H  C11  C10  single  1.523  0.020  1.523
 42H  C10  C9   single  1.521  0.020  1.521
 42H  O6   C8   double  1.205  0.020  1.205
 42H  C8   O5   single  1.331  0.020  1.331
 42H  C8   C9   single  1.504  0.020  1.504
 42H  O5   C7   single  1.425  0.020  1.425
 42H  C    C7   single  1.520  0.020  1.520
 42H  C    O    single  1.402  0.020  1.402
 42H  C    C1   single  1.520  0.020  1.520
 42H  O4   P    double  1.473  0.020  1.473
 42H  C1   O1   single  1.432  0.020  1.432
 42H  O1   P    single  1.589  0.020  1.589
 42H  P    O3   single  1.601  0.020  1.601
 42H  P    O2   single  1.596  0.020  1.596
 42H  O3   C2   single  1.427  0.020  1.427
 42H  C2   C3   single  1.507  0.020  1.507
 42H  C3   N    single  1.506  0.020  1.506
 42H  C5   N    single  1.491  0.020  1.491
 42H  C6   N    single  1.493  0.020  1.493
 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  O2   H19  single  0.850  0.020  0.980
 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   111.37  3.000
 42H  C9   C8   O6   125.50  3.000
 42H  O5   C8   O6   123.12  3.000
 42H  C7   O5   C8   117.96  3.000
 42H  H2   C7   H1   107.83  3.000
 42H  H2   C7   C    110.42  3.000
 42H  H1   C7   C    110.64  3.000
 42H  H2   C7   O5   110.34  3.000
 42H  H1   C7   O5   110.49  3.000
 42H  C    C7   O5   107.14  3.000
 42H  H3   C    O    106.03  3.000
 42H  H3   C    C1   108.15  3.000
 42H  O    C    C1   112.40  3.000
 42H  H3   C    C7   108.65  3.000
 42H  C1   C    C7   108.84  3.000
 42H  O    C    C7   112.59  3.000
 42H  H5   C1   H4   108.15  3.000
 42H  H5   C1   O1   110.81  3.000
 42H  H4   C1   O1   109.35  3.000
 42H  H5   C1   C    109.85  3.000
 42H  H4   C1   C    110.90  3.000
 42H  O1   C1   C    107.79  3.000
 42H  P    O1   C1   120.43  3.000
 42H  O2   P    O3   106.92  3.000
 42H  O2   P    O4   109.91  3.000
 42H  O3   P    O4   116.14  3.000
 42H  O2   P    O1   107.50  3.000
 42H  O3   P    O1    97.06  3.000
 42H  O4   P    O1   118.14  3.000
 42H  C2   O3   P    119.60  3.000
 42H  H7   C2   H6   107.09  3.000
 42H  H7   C2   C3   105.98  3.000
 42H  H6   C2   C3   111.72  3.000
 42H  H7   C2   O3   109.77  3.000
 42H  H6   C2   O3   111.75  3.000
 42H  C3   C2   O3   110.31  3.000
 42H  H9   C3   H8   107.92  3.000
 42H  H9   C3   N    106.98  3.000
 42H  H8   C3   N    106.23  3.000
 42H  H9   C3   C2   110.71  3.000
 42H  H8   C3   C2   107.02  3.000
 42H  N    C3   C2   117.55  3.000
 42H  C4   N    C5   109.27  3.000
 42H  C4   N    C6   108.71  3.000
 42H  C5   N    C6   108.20  3.000
 42H  C4   N    C3   111.45  3.000
 42H  C6   N    C3   106.89  3.000
 42H  C5   N    C3   112.18  3.000
 42H  H12  C6   H11  109.70  3.000
 42H  H12  C6   H10  109.90  3.000
 42H  H11  C6   H10  109.61  3.000
 42H  H12  C6   N    109.38  3.000
 42H  H11  C6   N    109.04  3.000
 42H  H10  C6   N    109.19  3.000
 42H  H15  C5   H14  109.73  3.000
 42H  H15  C5   H13  109.95  3.000
 42H  H14  C5   H13  109.19  3.000
 42H  H15  C5   N    109.31  3.000
 42H  H14  C5   N    108.35  3.000
 42H  H13  C5   N    110.29  3.000
 42H  H18  C4   H17  108.80  3.000
 42H  H18  C4   H16  110.02  3.000
 42H  H17  C4   H16  109.91  3.000
 42H  H18  C4   N    110.08  3.000
 42H  H17  C4   N    108.52  3.000
 42H  H16  C4   N    109.48  3.000
 42H  H19  O2   P    116.78  3.000
 42H  H20  O    C    109.17  3.000
 42H  H22  C9   H21  105.44  3.000
 42H  H22  C9   C10  110.28  3.000
 42H  H21  C9   C10  110.63  3.000
 42H  H22  C9   C8   107.51  3.000
 42H  H21  C9   C8   108.74  3.000
 42H  C10  C9   C8   113.85  3.000
 42H  H24  C10  H23  106.44  3.000
 42H  H24  C10  C11  109.32  3.000
 42H  H23  C10  C11  109.50  3.000
 42H  H24  C10  C9   109.68  3.000
 42H  H23  C10  C9   110.06  3.000
 42H  C11  C10  C9   111.70  3.000
 42H  H26  C11  H25  106.00  3.000
 42H  H26  C11  C12  109.50  3.000
 42H  H25  C11  C12  109.22  3.000
 42H  H26  C11  C10  109.48  3.000
 42H  H25  C11  C10  109.42  3.000
 42H  C12  C11  C10  112.98  3.000
 42H  H28  C12  H27  106.01  3.000
 42H  H28  C12  C13  109.31  3.000
 42H  H27  C12  C13  109.45  3.000
 42H  H28  C12  C11  109.23  3.000
 42H  H27  C12  C11  109.50  3.000
 42H  C13  C12  C11  113.08  3.000
 42H  H30  C13  H29  105.96  3.000
 42H  H30  C13  C14  109.53  3.000
 42H  H29  C13  C14  109.14  3.000
 42H  H30  C13  C12  109.48  3.000
 42H  H29  C13  C12  109.28  3.000
 42H  C14  C13  C12  113.19  3.000
 42H  H32  C14  H31  106.12  3.000
 42H  H32  C14  C15  109.18  3.000
 42H  H31  C14  C15  109.46  3.000
 42H  H32  C14  C13  109.41  3.000
 42H  H31  C14  C13  109.62  3.000
 42H  C15  C14  C13  112.83  3.000
 42H  H34  C15  H33  106.12  3.000
 42H  H34  C15  C16  109.28  3.000
 42H  H33  C15  C16  111.11  3.000
 42H  H34  C15  C14  108.64  3.000
 42H  H33  C15  C14  109.30  3.000
 42H  C16  C15  C14  112.19  3.000
 42H  H35  C16  C17  117.45  3.000
 42H  H35  C16  C15  115.06  3.000
 42H  C17  C16  C15  127.48  3.000
 42H  H36  C17  C18  114.90  3.000
 42H  H36  C17  C16  117.47  3.000
 42H  C18  C17  C16  127.61  3.000
 42H  H38  C18  H37  106.23  3.000
 42H  H38  C18  C19  109.40  3.000
 42H  H37  C18  C19  108.55  3.000
 42H  H38  C18  C17  111.16  3.000
 42H  H37  C18  C17  109.11  3.000
 42H  C19  C18  C17  112.19  3.000
 42H  H40  C19  H39  106.20  3.000
 42H  H40  C19  C20  109.55  3.000
 42H  H39  C19  C20  109.43  3.000
 42H  H40  C19  C18  109.39  3.000
 42H  H39  C19  C18  109.16  3.000
 42H  C20  C19  C18  112.88  3.000
 42H  H42  C20  H41  106.07  3.000
 42H  H42  C20  C21  109.41  3.000
 42H  H41  C20  C21  109.30  3.000
 42H  H42  C20  C19  109.17  3.000
 42H  H41  C20  C19  109.47  3.000
 42H  C21  C20  C19  113.17  3.000
 42H  H44  C21  H43  106.01  3.000
 42H  H44  C21  C22  109.40  3.000
 42H  H43  C21  C22  109.21  3.000
 42H  H44  C21  C20  109.28  3.000
 42H  H43  C21  C20  109.39  3.000
 42H  C22  C21  C20  113.28  3.000
 42H  H46  C22  H45  106.00  3.000
 42H  H46  C22  C23  109.39  3.000
 42H  H45  C22  C23  109.29  3.000
 42H  H46  C22  C21  109.26  3.000
 42H  H45  C22  C21  109.41  3.000
 42H  C23  C22  C21  113.24  3.000
 42H  H48  C23  H47  105.94  3.000
 42H  H48  C23  C24  109.29  3.000
 42H  H47  C23  C24  109.22  3.000
 42H  H48  C23  C22  109.32  3.000
 42H  H47  C23  C22  109.41  3.000
 42H  C24  C23  C22  113.39  3.000
 42H  H50  C24  H49  106.02  3.000
 42H  H50  C24  C25  109.62  3.000
 42H  H49  C24  C25  109.58  3.000
 42H  H50  C24  C23  109.25  3.000
 42H  H49  C24  C23  109.31  3.000
 42H  C25  C24  C23  112.83  3.000
 42H  H53  C25  H52  107.64  3.000
 42H  H53  C25  H51  107.56  3.000
 42H  H52  C25  H51  107.47  3.000
 42H  H53  C25  C24  111.68  3.000
 42H  H52  C25  C24  111.12  3.000
 42H  H51  C25  C24  111.17  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     2.40   0.0  2
 42H  Var_02  C10  C9   C8   O6     12.76  30.0  3
 42H  Var_03  C    C7   O5   C8   -175.53  30.0  3
 42H  Var_04  C11  C10  C9   C8    179.92  30.0  1
 42H  Var_05  O4   P    O1   C1     58.87  30.0  3
 42H  Var_06  C3   C2   O3   P    -168.77  30.0  3
 42H  Var_07  N    C3   C2   O3     73.07  30.0  3
 42H  Var_08  C5   N    C3   C2    -69.12  30.0  3
 42H  Var_09  C12  C11  C10  C9   -178.02  30.0  1
 42H  Var_10  C13  C12  C11  C10   179.83  30.0  2
 42H  Var_11  C14  C13  C12  C11  -177.24  30.0  3
 42H  Var_12  C15  C14  C13  C12  -179.60  30.0  2
 42H  Var_13  C16  C15  C14  C13  -178.69  30.0  1
 42H  Var_14  C17  C16  C15  C14   115.55  30.0  2
 42H  Var_15  C19  C18  C17  C16   117.22  30.0  2
 42H  Var_16  C20  C19  C18  C17  -179.08  30.0  2
 42H  Var_17  C21  C20  C19  C18  -177.81  30.0  3
 42H  Var_18  C22  C21  C20  C19  -177.45  30.0  3
 42H  Var_19  C23  C22  C21  C20  -178.36  30.0  3
 42H  Var_20  C24  C23  C22  C21  -178.88  30.0  3
 42H  Var_21  C25  C24  C23  C22  -179.52  30.0  3
 42H  Var_22  H4   C1   O1   P      80.01  30.0  1
 42H  Var_23  H13  C5   N    C3     67.39  30.0  3
 42H  Var_24  H10  C6   N    C3     58.97  30.0  3
 42H  Var_25  H16  C4   N    C3     52.47  30.0  3
 42H  Var_26  H51  C25  C24  C23   -60.59  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
 42H  chir_02  P  O1  O3  O2  both

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

