# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 18:42:31 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: (4R,7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=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
 QEH  QEH  '(4R,7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide'  ligand  89  35  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QEH
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
 QEH  O1    O  O      0  -0.453   -1.8248  -2.8071  -0.8880
 QEH  C1    C  C      0   0.606   -1.8839  -1.6240  -0.6636
 QEH  O1A   O  O2     0  -0.460   -3.0267  -0.9792  -0.4515
 QEH  C1A   C  CH2    0  -0.183   -4.2390  -1.7296  -0.5067
 QEH  C2A   C  CH1    0  -0.057   -5.3733  -0.7912  -0.1312
 QEH  O2A   O  OH1    0  -0.652   -5.4588   0.3155  -0.9920
 QEH  C3A   C  CH2    0  -0.162   -6.6726  -1.5783  -0.0580
 QEH  O3A   O  O2     0  -0.610   -7.6844  -0.7261   0.4345
 QEH  P     P  P      0   1.360   -9.2400  -1.1844   0.2261
 QEH  O1B   O  O      0  -0.782   -9.4383  -2.5913   0.6952
 QEH  O2B   O  O2     0  -0.609   -9.7970  -0.1133   1.3465
 QEH  O3B   O  OP    -1  -0.781   -9.7342  -0.7753  -1.1314
 QEH  C2B   C  CH2    0  -0.185  -11.1852   0.1041   1.4344
 QEH  C2    C  CH2    0  -0.583   -0.7061  -0.6896  -0.6040
 QEH  C3    C  CH2    0  -0.418    0.6371  -1.3997  -0.5467
 QEH  C4    C  CH2    0  -0.416    1.7990  -0.4145  -0.5182
 QEH  C5    C  CH2    0  -0.413    3.1546  -1.1017  -0.4164
 QEH  C6    C  CH2    0  -0.412    4.3231  -0.1242  -0.3974
 QEH  C7    C  CH2    0  -0.412    5.6772  -0.8104  -0.2689
 QEH  C8    C  CH2    0  -0.412    6.8481   0.1646  -0.2512
 QEH  C9    C  CH2    0  -0.412    8.2003  -0.5233  -0.1112
 QEH  C10   C  CH2    0  -0.412    9.3732   0.4493  -0.0940
 QEH  C11   C  CH2    0  -0.412   10.7237  -0.2408   0.0522
 QEH  C12   C  CH2    0  -0.412   11.8985   0.7296   0.0685
 QEH  C13   C  CH2    0  -0.412   13.2480   0.0374   0.2133
 QEH  C14   C  CH2    0  -0.411   14.4240   1.0062   0.2283
 QEH  C15   C  CH2    0  -0.411   15.7734   0.3126   0.3677
 QEH  C16   C  CH2    0  -0.406   16.9495   1.2811   0.3814
 QEH  C17   C  CH2    0  -0.419   18.3008   0.5890   0.5132
 QEH  C18   C  CH3    0  -0.662   19.4664   1.5685   0.5242
 QEH  C19   C  CH2    0  -0.340  -11.5241   1.5751   1.5163
 QEH  C20   C  CH3    0  -0.565  -12.1037   1.7983  -0.8761
 QEH  C21   C  CH3    0  -0.547  -11.9322   3.7476   0.5575
 QEH  N1    N  NT     1  -0.378  -11.3611   2.4015   0.2657
 QEH  C22   C  CH3    0  -0.553   -9.9284   2.5754  -0.1161
 QEH  H181  H  HCH3   0   0.215   19.4915   2.1592  -0.3936
 QEH  H182  H  HCH3   0   0.216   19.3864   2.2644   1.3612
 QEH  H183  H  HCH3   0   0.225   20.4245   1.0546   0.6115
 QEH  H171  H  HCH2   0   0.210   18.3139  -0.0085   1.4304
 QEH  H172  H  HCH2   0   0.210   18.4248  -0.1207  -0.3109
 QEH  H161  H  HCH2   0   0.205   16.9376   1.8797  -0.5368
 QEH  H162  H  HCH2   0   0.206   16.8247   1.9917   1.2062
 QEH  H151  H  HCH2   0   0.206   15.7830  -0.2829   1.2878
 QEH  H152  H  HCH2   0   0.206   15.9010  -0.4003  -0.4546
 QEH  H141  H  HCH2   0   0.206   14.4149   1.6015  -0.6919
 QEH  H142  H  HCH2   0   0.206   14.2957   1.7193   1.0503
 QEH  H131  H  HCH2   0   0.206   13.2552  -0.5558   1.1348
 QEH  H132  H  HCH2   0   0.206   13.3785  -0.6774  -0.6068
 QEH  H121  H  HCH2   0   0.206   11.8913   1.3231  -0.8529
 QEH  H122  H  HCH2   0   0.206   11.7671   1.4440   0.8888
 QEH  H111  H  HCH2   0   0.206   10.7308  -0.8337   0.9739
 QEH  H112  H  HCH2   0   0.206   10.8561  -0.9556  -0.7676
 QEH  H101  H  HCH2   0   0.206    9.3658   1.0427  -1.0154
 QEH  H102  H  HCH2   0   0.206    9.2399   1.1634   0.7262
 QEH  H91   H  HCH2   0   0.206    8.2107  -1.1196   0.8084
 QEH  H92   H  HCH2   0   0.206    8.3322  -1.2350  -0.9338
 QEH  H81   H  HCH2   0   0.206    6.8368   0.7619  -1.1700
 QEH  H82   H  HCH2   0   0.206    6.7157   0.8749   0.5724
 QEH  H71   H  HCH2   0   0.206    5.6932  -1.4122   0.6470
 QEH  H72   H  HCH2   0   0.207    5.8065  -1.5169  -1.0964
 QEH  H61   H  HCH2   0   0.207    4.3057   0.4801  -1.3115
 QEH  H62   H  HCH2   0   0.207    4.1933   0.5794   0.4324
 QEH  H51   H  HCH2   0   0.208    3.1816  -1.7165   0.4903
 QEH  H52   H  HCH2   0   0.209    3.2753  -1.7956  -1.2556
 QEH  H41   H  HCH2   0   0.213    1.7711   0.2080  -1.4195
 QEH  H42   H  HCH2   0   0.212    1.6766   0.2714   0.3272
 QEH  H31   H  HCH2   0   0.224    0.6797  -2.0365   0.3417
 QEH  H32   H  HCH2   0   0.225    0.7457  -2.0638  -1.4077
 QEH  H21   H  HCH2   0   0.277   -0.7562  -0.0421  -1.4871
 QEH  H22   H  HCH2   0   0.268   -0.8267  -0.0223   0.2539
 QEH  H1A1  H  HCH2   0   0.237   -4.3848  -2.1361  -1.5126
 QEH  H1A2  H  HCH2   0   0.240   -4.1982  -2.5684   0.1921
 QEH  H2A   H  HCH1   0   0.242   -5.1638  -0.3833   0.8633
 QEH  H1    H  HOH1   0   0.445   -5.7419   0.0122  -1.8617
 QEH  H3A1  H  HCH2   0   0.212   -6.9193  -1.9657  -1.0563
 QEH  H3A2  H  HCH2   0   0.222   -6.5408  -2.4443   0.5991
 QEH  H2B1  H  HCH2   0   0.239  -11.7437  -0.3748   0.6253
 QEH  H2B2  H  HCH2   0   0.262  -11.5663  -0.3278   2.3644
 QEH  H191  H  HCH2   0   0.302  -12.5746   1.6582   1.7967
 QEH  H192  H  HCH2   0   0.304  -10.9340   2.0635   2.2917
 QEH  H201  H  HCH3   0   0.291  -13.1287   1.6009  -0.5725
 QEH  H202  H  HCH3   0   0.294  -12.0981   2.5027  -1.7041
 QEH  H203  H  HCH3   0   0.297  -11.6140   0.8784  -1.1801
 QEH  H211  H  HCH3   0   0.294  -11.3983   4.1869   1.3962
 QEH  H212  H  HCH3   0   0.294  -11.8214   4.3779  -0.3202
 QEH  H213  H  HCH3   0   0.294  -12.9854   3.6459   0.8041
 QEH  H221  H  HCH3   0   0.299   -9.5232   1.6378  -0.4759
 QEH  H222  H  HCH3   0   0.285   -9.8755   3.3168  -0.9093
 QEH  H223  H  HCH3   0   0.286   -9.3689   2.9261   0.7467

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
 QEH  O1   C1    double  1.206  0.020  1.206
 QEH  C1   C2    single  1.505  0.020  1.505
 QEH  C1   O1A   single  1.329  0.020  1.329
 QEH  O1A  C1A   single  1.427  0.020  1.427
 QEH  C1A  C2A   single  1.519  0.020  1.519
 QEH  C1A  H1A1  single  0.970  0.020  1.090
 QEH  C1A  H1A2  single  0.970  0.020  1.090
 QEH  C2A  O2A   single  1.405  0.020  1.405
 QEH  C2A  C3A   single  1.521  0.020  1.521
 QEH  C2A  H2A   single  0.970  0.020  1.090
 QEH  O2A  H1    single  0.850  0.020  0.980
 QEH  C3A  O3A   single  1.412  0.020  1.412
 QEH  C3A  H3A1  single  0.970  0.020  1.090
 QEH  C3A  H3A2  single  0.970  0.020  1.090
 QEH  O3A  P     single  1.635  0.020  1.635
 QEH  P    O1B   deloc   1.496  0.020  1.496
 QEH  P    O3B   deloc   1.501  0.020  1.501
 QEH  P    O2B   single  1.647  0.020  1.647
 QEH  O2B  C2B   single  1.408  0.020  1.408
 QEH  C2B  C19   single  1.512  0.020  1.512
 QEH  C2B  H2B1  single  0.970  0.020  1.090
 QEH  C2B  H2B2  single  0.970  0.020  1.090
 QEH  C2   C3    single  1.520  0.020  1.520
 QEH  C2   H21   single  0.970  0.020  1.090
 QEH  C2   H22   single  0.970  0.020  1.090
 QEH  C3   C4    single  1.524  0.020  1.524
 QEH  C3   H31   single  0.970  0.020  1.090
 QEH  C3   H32   single  0.970  0.020  1.090
 QEH  C4   C5    single  1.523  0.020  1.523
 QEH  C4   H41   single  0.970  0.020  1.090
 QEH  C4   H42   single  0.970  0.020  1.090
 QEH  C5   C6    single  1.524  0.020  1.524
 QEH  C5   H51   single  0.970  0.020  1.090
 QEH  C5   H52   single  0.970  0.020  1.090
 QEH  C6   C7    single  1.524  0.020  1.524
 QEH  C6   H61   single  0.970  0.020  1.090
 QEH  C6   H62   single  0.970  0.020  1.090
 QEH  C7   C8    single  1.524  0.020  1.524
 QEH  C7   H71   single  0.970  0.020  1.090
 QEH  C7   H72   single  0.970  0.020  1.090
 QEH  C8   C9    single  1.524  0.020  1.524
 QEH  C8   H81   single  0.970  0.020  1.090
 QEH  C8   H82   single  0.970  0.020  1.090
 QEH  C9   C10   single  1.524  0.020  1.524
 QEH  C9   H91   single  0.970  0.020  1.090
 QEH  C9   H92   single  0.970  0.020  1.090
 QEH  C10  C11   single  1.524  0.020  1.524
 QEH  C10  H101  single  0.970  0.020  1.090
 QEH  C10  H102  single  0.970  0.020  1.090
 QEH  C11  C12   single  1.524  0.020  1.524
 QEH  C11  H111  single  0.970  0.020  1.090
 QEH  C11  H112  single  0.970  0.020  1.090
 QEH  C12  C13   single  1.524  0.020  1.524
 QEH  C12  H121  single  0.970  0.020  1.090
 QEH  C12  H122  single  0.970  0.020  1.090
 QEH  C13  C14   single  1.524  0.020  1.524
 QEH  C13  H131  single  0.970  0.020  1.090
 QEH  C13  H132  single  0.970  0.020  1.090
 QEH  C14  C15   single  1.524  0.020  1.524
 QEH  C14  H141  single  0.970  0.020  1.090
 QEH  C14  H142  single  0.970  0.020  1.090
 QEH  C15  C16   single  1.524  0.020  1.524
 QEH  C15  H151  single  0.970  0.020  1.090
 QEH  C15  H152  single  0.970  0.020  1.090
 QEH  C16  C17   single  1.524  0.020  1.524
 QEH  C16  H161  single  0.970  0.020  1.090
 QEH  C16  H162  single  0.970  0.020  1.090
 QEH  C17  C18   single  1.523  0.020  1.523
 QEH  C17  H171  single  0.970  0.020  1.090
 QEH  C17  H172  single  0.970  0.020  1.090
 QEH  C18  H181  single  0.970  0.020  1.090
 QEH  C18  H182  single  0.970  0.020  1.090
 QEH  C18  H183  single  0.970  0.020  1.090
 QEH  C19  N1    single  1.508  0.020  1.508
 QEH  C19  H191  single  0.970  0.020  1.090
 QEH  C19  H192  single  0.970  0.020  1.090
 QEH  C20  N1    single  1.490  0.020  1.490
 QEH  C20  H201  single  0.970  0.020  1.090
 QEH  C20  H202  single  0.970  0.020  1.090
 QEH  C20  H203  single  0.970  0.020  1.090
 QEH  C21  N1    single  1.491  0.020  1.491
 QEH  C21  H211  single  0.970  0.020  1.090
 QEH  C21  H212  single  0.970  0.020  1.090
 QEH  C21  H213  single  0.970  0.020  1.090
 QEH  N1   C22   single  1.493  0.020  1.493
 QEH  C22  H221  single  0.970  0.020  1.090
 QEH  C22  H222  single  0.970  0.020  1.090
 QEH  C22  H223  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
 QEH  C2    C1   O1A   111.43  3.000
 QEH  O1A   C1   O1    123.22  3.000
 QEH  C2    C1   O1    125.34  3.000
 QEH  C1A   O1A  C1    117.98  3.000
 QEH  H1A2  C1A  H1A1  107.91  3.000
 QEH  H1A2  C1A  C2A   110.12  3.000
 QEH  H1A1  C1A  C2A   110.92  3.000
 QEH  H1A2  C1A  O1A   110.32  3.000
 QEH  H1A1  C1A  O1A   110.13  3.000
 QEH  C2A   C1A  O1A   107.45  3.000
 QEH  H2A   C2A  C3A   108.21  3.000
 QEH  H2A   C2A  O2A   105.95  3.000
 QEH  C3A   C2A  O2A   112.66  3.000
 QEH  H2A   C2A  C1A   108.16  3.000
 QEH  C3A   C2A  C1A   109.27  3.000
 QEH  O2A   C2A  C1A   112.37  3.000
 QEH  H1    O2A  C2A   108.85  3.000
 QEH  H3A2  C3A  H3A1  107.06  3.000
 QEH  H3A2  C3A  O3A   110.76  3.000
 QEH  H3A1  C3A  O3A   111.65  3.000
 QEH  H3A2  C3A  C2A   109.60  3.000
 QEH  H3A1  C3A  C2A   109.30  3.000
 QEH  O3A   C3A  C2A   108.46  3.000
 QEH  P     O3A  C3A   117.92  3.000
 QEH  O3B   P    O2B   109.06  3.000
 QEH  O2B   P    O1B   110.69  3.000
 QEH  O3B   P    O1B   119.74  3.000
 QEH  O2B   P    O3A    93.02  3.000
 QEH  O3B   P    O3A   110.61  3.000
 QEH  O1B   P    O3A   110.47  3.000
 QEH  C2B   O2B  P     118.45  3.000
 QEH  H2B2  C2B  H2B1  106.15  3.000
 QEH  H2B2  C2B  C19   105.07  3.000
 QEH  H2B1  C2B  C19   110.59  3.000
 QEH  H2B2  C2B  O2B   109.61  3.000
 QEH  H2B1  C2B  O2B   112.94  3.000
 QEH  C19   C2B  O2B   112.01  3.000
 QEH  H22   C2   H21   105.45  3.000
 QEH  H22   C2   C3    110.66  3.000
 QEH  H21   C2   C3    110.28  3.000
 QEH  H22   C2   C1    108.89  3.000
 QEH  H21   C2   C1    107.41  3.000
 QEH  C3    C2   C1    113.77  3.000
 QEH  H32   C3   H31   106.40  3.000
 QEH  H32   C3   C4    109.39  3.000
 QEH  H31   C3   C4    109.36  3.000
 QEH  H32   C3   C2    109.99  3.000
 QEH  H31   C3   C2    109.69  3.000
 QEH  C4    C3   C2    111.86  3.000
 QEH  H42   C4   H41   106.03  3.000
 QEH  H42   C4   C5    109.29  3.000
 QEH  H41   C4   C5    109.51  3.000
 QEH  H42   C4   C3    109.52  3.000
 QEH  H41   C4   C3    109.43  3.000
 QEH  C5    C4   C3    112.84  3.000
 QEH  H52   C5   H51   106.01  3.000
 QEH  H52   C5   C6    109.35  3.000
 QEH  H51   C5   C6    109.32  3.000
 QEH  H52   C5   C4    109.42  3.000
 QEH  H51   C5   C4    109.29  3.000
 QEH  C6    C5   C4    113.20  3.000
 QEH  H62   C6   H61   106.00  3.000
 QEH  H62   C6   C7    109.30  3.000
 QEH  H61   C6   C7    109.44  3.000
 QEH  H62   C6   C5    109.31  3.000
 QEH  H61   C6   C5    109.35  3.000
 QEH  C7    C6   C5    113.19  3.000
 QEH  H72   C7   H71   105.98  3.000
 QEH  H72   C7   C8    109.31  3.000
 QEH  H71   C7   C8    109.30  3.000
 QEH  H72   C7   C6    109.36  3.000
 QEH  H71   C7   C6    109.32  3.000
 QEH  C8    C7   C6    113.32  3.000
 QEH  H82   C8   H81   106.00  3.000
 QEH  H82   C8   C9    109.32  3.000
 QEH  H81   C8   C9    109.41  3.000
 QEH  H82   C8   C7    109.31  3.000
 QEH  H81   C8   C7    109.34  3.000
 QEH  C9    C8   C7    113.22  3.000
 QEH  H92   C9   H91   105.98  3.000
 QEH  H92   C9   C10   109.29  3.000
 QEH  H91   C9   C10   109.30  3.000
 QEH  H92   C9   C8    109.33  3.000
 QEH  H91   C9   C8    109.34  3.000
 QEH  C10   C9   C8    113.33  3.000
 QEH  H102  C10  H101  106.00  3.000
 QEH  H102  C10  C11   109.34  3.000
 QEH  H101  C10  C11   109.38  3.000
 QEH  H102  C10  C9    109.31  3.000
 QEH  H101  C10  C9    109.33  3.000
 QEH  C11   C10  C9    113.22  3.000
 QEH  H112  C11  H111  105.99  3.000
 QEH  H112  C11  C12   109.29  3.000
 QEH  H111  C11  C12   109.30  3.000
 QEH  H112  C11  C10   109.31  3.000
 QEH  H111  C11  C10   109.36  3.000
 QEH  C12   C11  C10   113.33  3.000
 QEH  H122  C12  H121  105.99  3.000
 QEH  H122  C12  C13   109.34  3.000
 QEH  H121  C12  C13   109.37  3.000
 QEH  H122  C12  C11   109.32  3.000
 QEH  H121  C12  C11   109.32  3.000
 QEH  C13   C12  C11   113.24  3.000
 QEH  H132  C13  H131  105.99  3.000
 QEH  H132  C13  C14   109.28  3.000
 QEH  H131  C13  C14   109.32  3.000
 QEH  H132  C13  C12   109.32  3.000
 QEH  H131  C13  C12   109.37  3.000
 QEH  C14   C13  C12   113.31  3.000
 QEH  H142  C14  H141  105.99  3.000
 QEH  H142  C14  C15   109.35  3.000
 QEH  H141  C14  C15   109.35  3.000
 QEH  H142  C14  C13   109.32  3.000
 QEH  H141  C14  C13   109.31  3.000
 QEH  C15   C14  C13   113.26  3.000
 QEH  H152  C15  H151  105.99  3.000
 QEH  H152  C15  C16   109.30  3.000
 QEH  H151  C15  C16   109.33  3.000
 QEH  H152  C15  C14   109.31  3.000
 QEH  H151  C15  C14   109.38  3.000
 QEH  C16   C15  C14   113.27  3.000
 QEH  H162  C16  H161  105.97  3.000
 QEH  H162  C16  C17   109.29  3.000
 QEH  H161  C16  C17   109.28  3.000
 QEH  H162  C16  C15   109.33  3.000
 QEH  H161  C16  C15   109.34  3.000
 QEH  C17   C16  C15   113.36  3.000
 QEH  H172  C17  H171  106.00  3.000
 QEH  H172  C17  C18   109.62  3.000
 QEH  H171  C17  C18   109.63  3.000
 QEH  H172  C17  C16   109.25  3.000
 QEH  H171  C17  C16   109.32  3.000
 QEH  C18   C17  C16   112.78  3.000
 QEH  H183  C18  H182  107.67  3.000
 QEH  H183  C18  H181  107.58  3.000
 QEH  H182  C18  H181  107.54  3.000
 QEH  H183  C18  C17   111.71  3.000
 QEH  H182  C18  C17   111.07  3.000
 QEH  H181  C18  C17   111.08  3.000
 QEH  H192  C19  H191  107.73  3.000
 QEH  H192  C19  N1    106.62  3.000
 QEH  H191  C19  N1    106.00  3.000
 QEH  H192  C19  C2B   110.68  3.000
 QEH  H191  C19  C2B   107.70  3.000
 QEH  N1    C19  C2B   117.65  3.000
 QEH  H203  C20  H202  109.48  3.000
 QEH  H203  C20  H201  110.46  3.000
 QEH  H202  C20  H201  109.59  3.000
 QEH  H203  C20  N1    109.45  3.000
 QEH  H202  C20  N1    108.59  3.000
 QEH  H201  C20  N1    109.24  3.000
 QEH  H213  C21  H212  109.67  3.000
 QEH  H213  C21  H211  109.80  3.000
 QEH  H212  C21  H211  109.80  3.000
 QEH  H213  C21  N1    109.35  3.000
 QEH  H212  C21  N1    109.07  3.000
 QEH  H211  C21  N1    109.13  3.000
 QEH  C22   N1   C21   108.21  3.000
 QEH  C22   N1   C20   109.24  3.000
 QEH  C21   N1   C20   108.94  3.000
 QEH  C22   N1   C19   112.31  3.000
 QEH  C21   N1   C19   106.92  3.000
 QEH  C20   N1   C19   111.10  3.000
 QEH  H223  C22  H222  109.53  3.000
 QEH  H223  C22  H221  110.53  3.000
 QEH  H222  C22  H221  109.26  3.000
 QEH  H223  C22  N1    109.19  3.000
 QEH  H222  C22  N1    108.22  3.000
 QEH  H221  C22  N1    110.07  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
 QEH  Var_01  C3    C2   C1   O1    -12.91  30.0  3
 QEH  Var_02  C4    C3   C2   C1    178.76  30.0  3
 QEH  Var_03  C2A   C1A  O1A  C1    175.87  30.0  3
 QEH  Var_04  O1B   P    O3A  C3A    50.45  30.0  3
 QEH  Var_05  C19   C2B  O2B  P    -134.06  30.0  3
 QEH  Var_06  N1    C19  C2B  O2B    72.45  30.0  3
 QEH  Var_07  C20   N1   C19  C2B    53.56  30.0  3
 QEH  Var_08  C5    C4   C3   C2    178.19  30.0  3
 QEH  Var_09  C6    C5   C4   C3    179.58  30.0  3
 QEH  Var_10  C7    C6   C5   C4    178.90  30.0  3
 QEH  Var_11  C8    C7   C6   C5    179.93  30.0  3
 QEH  Var_12  C9    C8   C7   C6    179.53  30.0  3
 QEH  Var_13  C10   C9   C8   C7    179.97  30.0  3
 QEH  Var_14  C11   C10  C9   C8    179.75  30.0  3
 QEH  Var_15  C12   C11  C10  C9    179.95  30.0  3
 QEH  Var_16  C13   C12  C11  C10  -179.94  30.0  3
 QEH  Var_17  C14   C13  C12  C11   179.94  30.0  3
 QEH  Var_18  C15   C14  C13  C12  -179.78  30.0  3
 QEH  Var_19  C16   C15  C14  C13   179.94  30.0  3
 QEH  Var_20  C17   C16  C15  C14  -179.69  30.0  3
 QEH  Var_21  C18   C17  C16  C15   179.95  30.0  3
 QEH  Var_22  H3A1  C3A  O3A  P      42.98  30.0  2
 QEH  Var_23  H181  C18  C17  C16   -59.44  30.0  3
 QEH  Var_24  H201  C20  N1   C19    51.22  30.0  3
 QEH  Var_25  H211  C21  N1   C19    59.35  30.0  3
 QEH  Var_26  H221  C22  N1   C19    70.59  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
 QEH  chir_01  C2A  C1A  O2A  C3A  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
 QEH  plan-1  O1   0.020
 QEH  plan-1  C1   0.020
 QEH  plan-1  O1A  0.020
 QEH  plan-1  C2   0.020

