# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 07:50:07 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxidanyltetradecanethioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
#
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
 EHZ  EHZ  '~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxidanyltetradecanethioate'  ligand  87  38  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EHZ
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
 EHZ  O1   O  OH1   0  -0.664    5.1718  -2.5440   1.1450
 EHZ  C1   C  CH2   0  -0.412   12.2636   0.9885   0.6614
 EHZ  C2   C  CH2   0  -0.412   11.2771   0.1932  -0.1833
 EHZ  C3   C  CH2   0  -0.413    9.9314  -0.0288   0.4959
 EHZ  C4   C  CH2   0  -0.414    8.9401  -0.7821  -0.3815
 EHZ  O2   O  O     0  -0.384    2.2630  -1.5157   0.0057
 EHZ  C6   C  CH2   0  -0.451    6.5821  -1.6683  -0.6501
 EHZ  C7   C  CH1   0   0.042    5.1862  -1.8000  -0.0547
 EHZ  C8   C  CH2   0  -0.570    4.2133  -2.3971  -1.0725
 EHZ  C11  C  CH2   0  -0.272   -0.5388  -2.9975  -1.1803
 EHZ  C12  C  C     0   0.564   -2.2420  -1.7792   0.0984
 EHZ  C13  C  CH2   0  -0.588   -3.6613  -1.8303   0.6245
 EHZ  C14  C  CH2   0  -0.282   -4.2599  -0.4346   0.7627
 EHZ  C15  C  C     0   0.514   -6.6963  -0.6989   0.7595
 EHZ  C16  C  CH1   0  -0.032   -7.9821  -0.6015   1.5820
 EHZ  C17  C  CT    0  -0.163   -8.6423   0.8060   1.5226
 EHZ  C18  C  CH3   0  -0.648   -9.8276   0.8003   2.4919
 EHZ  C19  C  CH3   0  -0.669   -7.6406   1.8745   1.9667
 EHZ  C20  C  CH2   0  -0.151   -9.1177   1.0875   0.0985
 EHZ  C21  C  CH2   0  -0.411   13.5909   1.2332  -0.0459
 EHZ  C22  C  CH2   0  -0.412   14.5781   2.0513   0.7761
 EHZ  C9   C  C     0   0.269    2.8048  -2.4435  -0.5367
 EHZ  N1   N  NH1   0  -0.635   -1.8805  -2.8143  -0.6802
 EHZ  N2   N  NH1   0  -0.623   -5.5559  -0.4482   1.4053
 EHZ  O3   O  O     0  -0.495   -1.4805  -0.8650   0.3807
 EHZ  O4   O  O     0  -0.497   -6.7501  -0.9955  -0.4295
 EHZ  O5   O  OH1   0  -0.662   -8.8547  -1.6212   1.1744
 EHZ  O6   O  O2    0  -0.587   -9.7440   2.3778   0.0758
 EHZ  O7   O  OH1   0  -0.743   -8.8537   3.4329  -2.0855
 EHZ  O9   O  O     0  -0.712  -11.0243   2.1750  -2.1953
 EHZ  P1   P  P     0   1.455  -10.1912   3.0140  -1.3140
 EHZ  S1   S  S2    0   0.006    2.0172  -4.0049  -0.8035
 EHZ  H1   H  HOH1  0   0.443    5.5580  -3.4092   0.9689
 EHZ  H2   H  HCH2  0   0.206   11.8148   1.9507   0.9328
 EHZ  H3   H  HCH2  0   0.206   12.4451   0.4639   1.6062
 EHZ  H4   H  HCH2  0   0.205   11.1158   0.7143  -1.1339
 EHZ  H5   H  HCH2  0   0.207   11.7187  -0.7752  -0.4439
 EHZ  H6   H  HCH2  0   0.207   10.0805  -0.5735   1.4348
 EHZ  H7   H  HCH2  0   0.207    9.5024   0.9403   0.7748
 EHZ  H8   H  HCH2  0   0.207    8.8128  -0.2398  -1.3253
 EHZ  H9   H  HCH2  0   0.210    9.3588  -1.7582  -0.6506
 EHZ  H10  H  HCH2  0   0.215    7.6930  -1.5464   1.1969
 EHZ  H11  H  HCH2  0   0.211    7.1757   0.0019   0.5641
 EHZ  H12  H  HCH2  0   0.226    6.5048  -1.1019  -1.5835
 EHZ  H13  H  HCH2  0   0.222    6.9582  -2.6602  -0.9300
 EHZ  H14  H  HCH1  0   0.235    4.8309  -0.8015   0.2164
 EHZ  H15  H  HCH2  0   0.291    4.1905  -1.7734  -1.9715
 EHZ  H16  H  HCH2  0   0.264    4.5493  -3.3897  -1.3873
 EHZ  H17  H  HCH2  0   0.292    0.4282  -3.1317   0.7615
 EHZ  H18  H  HCH2  0   0.294   -0.0498  -4.6882   0.0822
 EHZ  H19  H  HCH2  0   0.258   -0.1168  -2.0289  -1.4418
 EHZ  H20  H  HCH2  0   0.262   -0.5972  -3.5883  -2.0935
 EHZ  H21  H  HCH2  0   0.264   -4.2952  -2.4531  -0.0090
 EHZ  H22  H  HCH2  0   0.279   -3.6283  -2.3116   1.6069
 EHZ  H23  H  HCH2  0   0.264   -3.6073   0.1959   1.3622
 EHZ  H24  H  HCH2  0   0.255   -4.3533   0.0353  -0.2169
 EHZ  H25  H  HCH1  0   0.257   -7.7458  -0.7822   2.6373
 EHZ  H26  H  HCH3  0   0.231   -9.4829   0.5921   3.5067
 EHZ  H27  H  HCH3  0   0.240  -10.3255   1.7694   2.5121
 EHZ  H28  H  HCH3  0   0.236  -10.5691   0.0456   2.2296
 EHZ  H29  H  HCH3  0   0.235   -6.8326   2.0172   1.2479
 EHZ  H30  H  HCH3  0   0.249   -8.1379   2.8349   2.0973
 EHZ  H31  H  HCH3  0   0.234   -7.1931   1.6126   2.9277
 EHZ  H32  H  HCH2  0   0.245   -8.2747   1.0750  -0.5971
 EHZ  H33  H  HCH2  0   0.245   -9.8415   0.3362  -0.2246
 EHZ  H34  H  HCH2  0   0.207   14.0461   0.2717  -0.3089
 EHZ  H35  H  HCH2  0   0.205   13.4013   1.7449  -0.9963
 EHZ  H36  H  HCH2  0   0.206   14.1189   3.0085   1.0477
 EHZ  H37  H  HCH2  0   0.206   14.7823   1.5362   1.7215
 EHZ  H39  H  HNH1  0   0.404   -2.5477  -3.5494  -0.8483
 EHZ  H40  H  HNH1  0   0.407   -5.5861  -0.2790   2.3975
 EHZ  H41  H  HOH1  0   0.447   -8.7212  -1.7694   0.2294
 EHZ  H42  H  HOH1  0   0.494   -8.2586   4.0243  -1.6058
 EHZ  OP3  O  OH1   0  -0.732  -10.8447   4.3382  -0.7138
 EHZ  C23  C  CH2   0  -0.406   15.8912   2.3104   0.0478
 EHZ  C24  C  CH2   0  -0.419   16.8813   3.1391   0.8560
 EHZ  C25  C  CH3   0  -0.661   18.1829   3.3971   0.1093
 EHZ  H44  H  HOH1  0   0.503  -11.3348   4.8640  -1.3598
 EHZ  H45  H  HCH2  0   0.206   16.3536   1.3537  -0.2207
 EHZ  H46  H  HCH2  0   0.205   15.6831   2.8192  -0.9003
 EHZ  H47  H  HCH2  0   0.210   16.4177   4.0928   1.1272
 EHZ  H48  H  HCH2  0   0.210   17.0955   2.6283   1.8000
 EHZ  H49  H  HCH3  0   0.215   18.6824   2.4604  -0.1463
 EHZ  H50  H  HCH3  0   0.215   18.0014   3.9353  -0.8231
 EHZ  H51  H  HCH3  0   0.225   18.8781   3.9909   0.7040
 EHZ  C5   C  CH2   0  -0.412    7.5773  -0.9750   0.2719
 EHZ  C10  C  CH2   0  -0.583    0.3518  -3.7042  -0.1623

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
 EHZ  O7   P1   single  1.600  0.020  1.600
 EHZ  O9   P1   double  1.475  0.020  1.475
 EHZ  P1   O6   single  1.593  0.020  1.593
 EHZ  O6   C20  single  1.434  0.020  1.434
 EHZ  C20  C17  single  1.528  0.020  1.528
 EHZ  O5   C16  single  1.403  0.020  1.403
 EHZ  C19  C17  single  1.531  0.020  1.531
 EHZ  C17  C16  single  1.556  0.020  1.556
 EHZ  C17  C18  single  1.531  0.020  1.531
 EHZ  C16  C15  single  1.529  0.020  1.529
 EHZ  C15  O4   double  1.227  0.020  1.227
 EHZ  C15  N2   single  1.334  0.020  1.334
 EHZ  N2   C14  single  1.447  0.020  1.447
 EHZ  C13  C14  single  1.525  0.020  1.525
 EHZ  C13  C12  single  1.515  0.020  1.515
 EHZ  N1   C12  single  1.345  0.020  1.345
 EHZ  N1   C11  single  1.444  0.020  1.444
 EHZ  C12  O3   double  1.223  0.020  1.223
 EHZ  C11  C10  single  1.526  0.020  1.526
 EHZ  O2   C9   double  1.204  0.020  1.204
 EHZ  C10  S1   single  1.810  0.020  1.810
 EHZ  C7   C6   single  1.523  0.020  1.523
 EHZ  C7   C8   single  1.529  0.020  1.529
 EHZ  C7   O1   single  1.412  0.020  1.412
 EHZ  C9   S1   single  1.769  0.020  1.769
 EHZ  C9   C8   single  1.508  0.020  1.508
 EHZ  C6   C5   single  1.524  0.020  1.524
 EHZ  C22  C21  single  1.523  0.020  1.523
 EHZ  C1   C21  single  1.524  0.020  1.524
 EHZ  C1   C2   single  1.523  0.020  1.523
 EHZ  C3   C2   single  1.524  0.020  1.524
 EHZ  C3   C4   single  1.523  0.020  1.523
 EHZ  C5   C4   single  1.524  0.020  1.524
 EHZ  O1   H1   single  0.850  0.020  0.980
 EHZ  C1   H2   single  0.970  0.020  1.090
 EHZ  C1   H3   single  0.970  0.020  1.090
 EHZ  C2   H4   single  0.970  0.020  1.090
 EHZ  C2   H5   single  0.970  0.020  1.090
 EHZ  C3   H6   single  0.970  0.020  1.090
 EHZ  C3   H7   single  0.970  0.020  1.090
 EHZ  C4   H8   single  0.970  0.020  1.090
 EHZ  C4   H9   single  0.970  0.020  1.090
 EHZ  C5   H10  single  0.970  0.020  1.090
 EHZ  C5   H11  single  0.970  0.020  1.090
 EHZ  C6   H12  single  0.970  0.020  1.090
 EHZ  C6   H13  single  0.970  0.020  1.090
 EHZ  C7   H14  single  0.970  0.020  1.090
 EHZ  C8   H15  single  0.970  0.020  1.090
 EHZ  C8   H16  single  0.970  0.020  1.090
 EHZ  C10  H17  single  0.970  0.020  1.090
 EHZ  C10  H18  single  0.970  0.020  1.090
 EHZ  C11  H19  single  0.970  0.020  1.090
 EHZ  C11  H20  single  0.970  0.020  1.090
 EHZ  C13  H21  single  0.970  0.020  1.090
 EHZ  C13  H22  single  0.970  0.020  1.090
 EHZ  C14  H23  single  0.970  0.020  1.090
 EHZ  C14  H24  single  0.970  0.020  1.090
 EHZ  C16  H25  single  0.970  0.020  1.090
 EHZ  C18  H26  single  0.970  0.020  1.090
 EHZ  C18  H27  single  0.970  0.020  1.090
 EHZ  C18  H28  single  0.970  0.020  1.090
 EHZ  C19  H29  single  0.970  0.020  1.090
 EHZ  C19  H30  single  0.970  0.020  1.090
 EHZ  C19  H31  single  0.970  0.020  1.090
 EHZ  C20  H32  single  0.970  0.020  1.090
 EHZ  C20  H33  single  0.970  0.020  1.090
 EHZ  C21  H34  single  0.970  0.020  1.090
 EHZ  C21  H35  single  0.970  0.020  1.090
 EHZ  C22  H36  single  0.970  0.020  1.090
 EHZ  C22  H37  single  0.970  0.020  1.090
 EHZ  N1   H39  single  0.860  0.020  1.020
 EHZ  N2   H40  single  0.860  0.020  1.020
 EHZ  O5   H41  single  0.850  0.020  0.980
 EHZ  O7   H42  single  0.850  0.020  0.980
 EHZ  P1   OP3  single  1.594  0.020  1.594
 EHZ  C22  C23  single  1.524  0.020  1.524
 EHZ  C23  C24  single  1.523  0.020  1.523
 EHZ  C24  C25  single  1.523  0.020  1.523
 EHZ  OP3  H44  single  0.850  0.020  0.980
 EHZ  C23  H45  single  0.970  0.020  1.090
 EHZ  C23  H46  single  0.970  0.020  1.090
 EHZ  C24  H47  single  0.970  0.020  1.090
 EHZ  C24  H48  single  0.970  0.020  1.090
 EHZ  C25  H49  single  0.970  0.020  1.090
 EHZ  C25  H50  single  0.970  0.020  1.090
 EHZ  C25  H51  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
 EHZ  H1   O1   C7   108.29  3.000
 EHZ  H3   C1   H2   105.94  3.000
 EHZ  H3   C1   C21  109.44  3.000
 EHZ  H2   C1   C21  109.31  3.000
 EHZ  H3   C1   C2   109.60  3.000
 EHZ  H2   C1   C2   109.30  3.000
 EHZ  C21  C1   C2   112.99  3.000
 EHZ  H5   C2   H4   105.85  3.000
 EHZ  H5   C2   C3   109.46  3.000
 EHZ  H4   C2   C3   109.02  3.000
 EHZ  H5   C2   C1   109.41  3.000
 EHZ  H4   C2   C1   109.16  3.000
 EHZ  C3   C2   C1   113.64  3.000
 EHZ  H7   C3   H6   105.95  3.000
 EHZ  H7   C3   C4   109.22  3.000
 EHZ  H6   C3   C4   109.65  3.000
 EHZ  H7   C3   C2   109.29  3.000
 EHZ  H6   C3   C2   109.53  3.000
 EHZ  C4   C3   C2   112.96  3.000
 EHZ  H9   C4   H8   105.88  3.000
 EHZ  H9   C4   C5   109.53  3.000
 EHZ  H8   C4   C5   109.15  3.000
 EHZ  H9   C4   C3   109.47  3.000
 EHZ  H8   C4   C3   109.08  3.000
 EHZ  C5   C4   C3   113.44  3.000
 EHZ  H13  C6   H12  105.93  3.000
 EHZ  H13  C6   C7   109.62  3.000
 EHZ  H12  C6   C7   108.26  3.000
 EHZ  H13  C6   C5   109.99  3.000
 EHZ  H12  C6   C5   109.07  3.000
 EHZ  C7   C6   C5   113.66  3.000
 EHZ  H14  C7   C8   108.34  3.000
 EHZ  H14  C7   C6   108.40  3.000
 EHZ  C8   C7   C6   110.89  3.000
 EHZ  H14  C7   O1   105.49  3.000
 EHZ  C8   C7   O1   110.69  3.000
 EHZ  C6   C7   O1   112.77  3.000
 EHZ  H16  C8   H15  106.68  3.000
 EHZ  H16  C8   C9   111.17  3.000
 EHZ  H15  C8   C9   106.86  3.000
 EHZ  H16  C8   C7   110.51  3.000
 EHZ  H15  C8   C7   109.72  3.000
 EHZ  C9   C8   C7   111.70  3.000
 EHZ  H20  C11  H19  107.57  3.000
 EHZ  H20  C11  N1   108.03  3.000
 EHZ  H19  C11  N1   109.31  3.000
 EHZ  H20  C11  C10  109.84  3.000
 EHZ  H19  C11  C10  110.25  3.000
 EHZ  N1   C11  C10  111.73  3.000
 EHZ  O3   C12  N1   122.81  3.000
 EHZ  O3   C12  C13  121.91  3.000
 EHZ  N1   C12  C13  115.28  3.000
 EHZ  H22  C13  H21  106.71  3.000
 EHZ  H22  C13  C14  109.45  3.000
 EHZ  H21  C13  C14  110.29  3.000
 EHZ  H22  C13  C12  107.36  3.000
 EHZ  H21  C13  C12  111.23  3.000
 EHZ  C14  C13  C12  111.62  3.000
 EHZ  H24  C14  H23  107.27  3.000
 EHZ  H24  C14  N2   109.05  3.000
 EHZ  H23  C14  N2   107.35  3.000
 EHZ  H24  C14  C13  110.28  3.000
 EHZ  H23  C14  C13  110.18  3.000
 EHZ  N2   C14  C13  112.54  3.000
 EHZ  O4   C15  N2   123.51  3.000
 EHZ  N2   C15  C16  116.51  3.000
 EHZ  O4   C15  C16  119.98  3.000
 EHZ  H25  C16  O5   107.10  3.000
 EHZ  H25  C16  C17  106.10  3.000
 EHZ  O5   C16  C17  112.49  3.000
 EHZ  H25  C16  C15  109.02  3.000
 EHZ  C17  C16  C15  113.19  3.000
 EHZ  O5   C16  C15  108.69  3.000
 EHZ  C20  C17  C19  110.22  3.000
 EHZ  C19  C17  C18  109.00  3.000
 EHZ  C20  C17  C18  110.48  3.000
 EHZ  C18  C17  C16  107.51  3.000
 EHZ  C19  C17  C16  110.05  3.000
 EHZ  C20  C17  C16  109.54  3.000
 EHZ  H28  C18  H27  108.02  3.000
 EHZ  H28  C18  H26  107.84  3.000
 EHZ  H27  C18  H26  107.25  3.000
 EHZ  H28  C18  C17  112.14  3.000
 EHZ  H27  C18  C17  111.23  3.000
 EHZ  H26  C18  C17  110.16  3.000
 EHZ  H31  C19  H30  107.04  3.000
 EHZ  H31  C19  H29  107.93  3.000
 EHZ  H30  C19  H29  107.57  3.000
 EHZ  H31  C19  C17  110.86  3.000
 EHZ  H30  C19  C17  110.58  3.000
 EHZ  H29  C19  C17  112.63  3.000
 EHZ  H33  C20  H32  108.37  3.000
 EHZ  H33  C20  O6   108.95  3.000
 EHZ  H32  C20  O6   109.69  3.000
 EHZ  H33  C20  C17  110.81  3.000
 EHZ  H32  C20  C17  110.56  3.000
 EHZ  O6   C20  C17  108.45  3.000
 EHZ  H35  C21  H34  105.87  3.000
 EHZ  H35  C21  C22  109.24  3.000
 EHZ  H34  C21  C22  109.37  3.000
 EHZ  H35  C21  C1   109.07  3.000
 EHZ  H34  C21  C1   109.40  3.000
 EHZ  C22  C21  C1   113.60  3.000
 EHZ  C23  C22  H37  109.38  3.000
 EHZ  C23  C22  H36  109.33  3.000
 EHZ  H37  C22  H36  105.95  3.000
 EHZ  C23  C22  C21  113.08  3.000
 EHZ  H37  C22  C21  109.51  3.000
 EHZ  H36  C22  C21  109.35  3.000
 EHZ  S1   C9   C8   112.92  3.000
 EHZ  C8   C9   O2   123.85  3.000
 EHZ  S1   C9   O2   123.23  3.000
 EHZ  H39  N1   C12  118.72  3.000
 EHZ  H39  N1   C11  117.74  3.000
 EHZ  C12  N1   C11  123.23  3.000
 EHZ  H40  N2   C15  118.87  3.000
 EHZ  H40  N2   C14  117.58  3.000
 EHZ  C15  N2   C14  123.54  3.000
 EHZ  H41  O5   C16  108.05  3.000
 EHZ  P1   O6   C20  119.72  3.000
 EHZ  H42  O7   P1   115.83  3.000
 EHZ  OP3  P1   O9   117.78  3.000
 EHZ  OP3  P1   O7   107.87  3.000
 EHZ  O9   P1   O7   109.46  3.000
 EHZ  OP3  P1   O6    96.80  3.000
 EHZ  O9   P1   O6   116.93  3.000
 EHZ  O7   P1   O6   106.90  3.000
 EHZ  C9   S1   C10  102.10  3.000
 EHZ  H44  OP3  P1   114.09  3.000
 EHZ  H46  C23  H45  105.87  3.000
 EHZ  H46  C23  C24  109.26  3.000
 EHZ  H45  C23  C24  109.31  3.000
 EHZ  H46  C23  C22  109.20  3.000
 EHZ  H45  C23  C22  109.40  3.000
 EHZ  C24  C23  C22  113.52  3.000
 EHZ  H48  C24  H47  106.01  3.000
 EHZ  H48  C24  C25  109.56  3.000
 EHZ  H47  C24  C25  109.63  3.000
 EHZ  H48  C24  C23  109.33  3.000
 EHZ  H47  C24  C23  109.28  3.000
 EHZ  C25  C24  C23  112.81  3.000
 EHZ  H51  C25  H50  107.65  3.000
 EHZ  H51  C25  H49  107.65  3.000
 EHZ  H50  C25  H49  107.40  3.000
 EHZ  H51  C25  C24  111.70  3.000
 EHZ  H50  C25  C24  111.12  3.000
 EHZ  H49  C25  C24  111.13  3.000
 EHZ  H11  C5   H10  106.21  3.000
 EHZ  H11  C5   C6   109.13  3.000
 EHZ  H10  C5   C6   110.08  3.000
 EHZ  H11  C5   C4   109.22  3.000
 EHZ  H10  C5   C4   109.53  3.000
 EHZ  C6   C5   C4   112.48  3.000
 EHZ  H18  C10  H17  108.05  3.000
 EHZ  H18  C10  S1   105.57  3.000
 EHZ  H17  C10  S1   108.86  3.000
 EHZ  H18  C10  C11  110.64  3.000
 EHZ  H17  C10  C11  111.29  3.000
 EHZ  S1   C10  C11  112.19  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
 EHZ  CONST_01  C13  C12  N1   C11   180.00   0.0  0
 EHZ  CONST_02  O3   C12  N1   C11     0.00   0.0  0
 EHZ  CONST_03  C16  C15  N2   C14   180.00   0.0  0
 EHZ  CONST_04  O4   C15  N2   C14     0.00   0.0  0
 EHZ  CONST_05  H39  N1   C12  C13     0.00   0.0  0
 EHZ  CONST_06  H40  N2   C15  C16     0.00   0.0  0
 EHZ  Var_01    C23  C22  C21  C1   -178.95  30.0  1
 EHZ  Var_02    C4   C3   C2   C1    177.94  30.0  1
 EHZ  Var_03    C22  C21  C1   C2    178.86  30.0  3
 EHZ  Var_04    C5   C4   C3   C2   -178.34  30.0  3
 EHZ  Var_05    C21  C1   C2   C3   -178.49  30.0  1
 EHZ  Var_06    C6   C5   C4   C3    177.13  30.0  1
 EHZ  Var_07    C7   C6   C5   C4   -176.53  30.0  1
 EHZ  Var_08    C7   C8   C9   O2     47.58  30.0  3
 EHZ  Var_09    C12  N1   C11  C10    84.41  30.0  2
 EHZ  Var_10    N2   C14  C13  C12  -173.39  30.0  3
 EHZ  Var_11    C15  N2   C14  C13   -83.12  30.0  2
 EHZ  Var_12    N1   C12  C13  C14  -147.02  30.0  3
 EHZ  Var_13    O6   C20  C17  C16   178.92  30.0  1
 EHZ  Var_14    O7   P1   O6   C20   -71.33  30.0  1
 EHZ  Var_15    C24  C23  C22  C21   179.46  30.0  3
 EHZ  Var_16    C25  C24  C23  C22  -179.57  30.0  3
 EHZ  Var_17    S1   C10  C11  N1    177.51  30.0  3
 EHZ  Var_18    H29  C19  C17  C16    69.56  30.0  3
 EHZ  Var_19    H26  C18  C17  C16    60.14  30.0  3
 EHZ  Var_20    H17  C10  S1   C9    -41.72  30.0  1
 EHZ  Var_21    H49  C25  C24  C23   -59.74  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
 EHZ  chir_01  C7   C6  C8   O1   negativ
 EHZ  chir_02  C16  O5  C17  C15  positiv

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
 EHZ  plan-1  C11  0.020
 EHZ  plan-1  C12  0.020
 EHZ  plan-1  C13  0.020
 EHZ  plan-1  N1   0.020
 EHZ  plan-1  O3   0.020
 EHZ  plan-1  H39  0.020
 EHZ  plan-2  C14  0.020
 EHZ  plan-2  C15  0.020
 EHZ  plan-2  C16  0.020
 EHZ  plan-2  N2   0.020
 EHZ  plan-2  O4   0.020
 EHZ  plan-2  H40  0.020
 EHZ  plan-3  O2   0.020
 EHZ  plan-3  C8   0.020
 EHZ  plan-3  C9   0.020
 EHZ  plan-3  S1   0.020

