# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 12:10:25 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: 11-{4-[(2S)-2-amino-2-carboxyethyl]-3-(8-phenyloctyl)-2,3-dihydro-1H-imidazol-1-yl}undecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC1=CN(CCCCCCCCCCC(O)=O)CN1CCCCCCCCc2ccccc2)C(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
 3ZH  3ZH  '11-{4-[(2S)-2-amino-2-carboxyethyl]-3-(8-phenyloctyl)-2,3-dihydro-1H-imidazol-1-yl}undecanoic acid'  L-peptide  89  38  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3ZH
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
 3ZH  C8   C  CH1   0  -0.198    2.3552  -6.1717   0.2646
 3ZH  C7   C  C     0   0.518    3.5484  -6.4338   1.1705
 3ZH  C9   C  CH2   0  -0.566    1.6510  -4.8826   0.7481
 3ZH  C11  C  CR15  0  -0.168   -0.7143  -4.5199  -0.1150
 3ZH  O7   O  O     0  -0.441    3.5792  -7.2736   2.0357
 3ZH  N5   N  NH2   0  -0.769    1.4185  -7.2626   0.2041
 3ZH  N3   N  NR5   0  -0.462   -1.3096  -4.1723  -1.3392
 3ZH  C12  C  CH2   0  -0.098   -0.2826  -3.4496  -2.0698
 3ZH  N4   N  NR5   0  -0.496    0.9530  -3.9683  -1.5009
 3ZH  C10  C  CR5   0   0.289    0.6128  -4.4142  -0.2021
 3ZH  C14  C  CH2   0  -0.445    2.1650  -1.8190  -0.9236
 3ZH  C15  C  CH2   0  -0.413    3.4585  -1.0579  -1.1840
 3ZH  C16  C  CH2   0  -0.411    3.6174   0.1733  -0.3012
 3ZH  C17  C  CH2   0  -0.414    4.9028   0.9454  -0.5707
 3ZH  C18  C  CH2   0  -0.417    5.0859   2.1403   0.3565
 3ZH  C19  C  CH2   0  -0.410    6.3659   2.9198   0.0867
 3ZH  C20  C  CH2   0  -0.506    6.5389   4.1097   1.0327
 3ZH  C21  C  CR6   0   0.139    7.7938   4.8867   0.7507
 3ZH  C26  C  CR16  0  -0.315    7.7917   5.9407  -0.1612
 3ZH  C25  C  CR16  0  -0.240    8.9590   6.6336  -0.4548
 3ZH  C24  C  CR16  0  -0.276   10.1530   6.2816   0.1616
 3ZH  C23  C  CR16  0  -0.239   10.1692   5.2319   1.0713
 3ZH  C22  C  CR16  0  -0.315    8.9988   4.5425   1.3604
 3ZH  C33  C  C     0   0.549  -11.2628   5.4226   0.6356
 3ZH  O5   O  O     0  -0.446  -12.1825   4.7043   0.3309
 3ZH  C34  C  CH2   0  -0.579   -9.8156   5.0177   0.6644
 3ZH  C35  C  CH2   0  -0.417   -9.5734   3.5611   0.3038
 3ZH  C36  C  CH2   0  -0.414   -8.0956   3.1981   0.3778
 3ZH  C37  C  CH2   0  -0.412   -7.8209   1.7470   0.0041
 3ZH  C38  C  CH2   0  -0.412   -6.3463   1.3726   0.0869
 3ZH  C39  C  CH2   0  -0.411   -6.0709  -0.0664  -0.3305
 3ZH  C40  C  CH2   0  -0.410   -4.6002  -0.4571  -0.2436
 3ZH  C41  C  CH2   0  -0.412   -4.3334  -1.8648  -0.7602
 3ZH  C42  C  CH2   0  -0.444   -2.8704  -2.2853  -0.6823
 3ZH  H3   H  HCH1  0   0.275    2.7407  -5.9936  -0.7436
 3ZH  H15  H  HCH2  0   0.265    1.1854  -5.0774   1.7174
 3ZH  H16  H  HCH2  0   0.259    2.3991  -4.1026   0.9159
 3ZH  H17  H  HCR5  0   0.262   -1.2965  -4.9555   0.6839
 3ZH  H41  H  HNH2  0   0.353    1.8640  -8.0889  -0.1732
 3ZH  H71  H  HCH2  0   0.231   -2.9672  -3.5697  -2.4065
 3ZH  H70  H  HCH2  0   0.232   -3.3083  -4.3803  -0.8962
 3ZH  H18  H  HCH2  0   0.228   -0.3449  -3.6323  -3.1473
 3ZH  H19  H  HCH2  0   0.176   -0.3660  -2.3549  -1.9168
 3ZH  H20  H  HCH2  0   0.232    3.0075  -3.7348  -1.3918
 3ZH  H21  H  HCH2  0   0.240    2.2460  -2.9612  -2.7541
 3ZH  H22  H  HCH2  0   0.222    1.3112  -1.1939  -1.2005
 3ZH  H23  H  HCH2  0   0.217    2.0626  -2.0128   0.1494
 3ZH  H25  H  HCH2  0   0.208    4.3124  -1.7256  -1.0218
 3ZH  H24  H  HCH2  0   0.213    3.5032  -0.7630  -2.2380
 3ZH  H26  H  HCH2  0   0.209    2.7577   0.8380  -0.4392
 3ZH  H27  H  HCH2  0   0.208    3.5942  -0.1363   0.7495
 3ZH  H28  H  HCH2  0   0.208    5.7603   0.2716  -0.4661
 3ZH  H29  H  HCH2  0   0.209    4.9112   1.2870  -1.6116
 3ZH  H30  H  HCH2  0   0.211    4.2254   2.8112   0.2588
 3ZH  H31  H  HCH2  0   0.210    5.0838   1.7943   1.3961
 3ZH  H33  H  HCH2  0   0.219    7.2305   2.2546   0.1820
 3ZH  H32  H  HCH2  0   0.219    6.3680   3.2782  -0.9479
 3ZH  H34  H  HCH2  0   0.236    5.6693   4.7664   0.9442
 3ZH  H35  H  HCH2  0   0.236    6.5516   3.7462   2.0642
 3ZH  H40  H  HCR6  0   0.244    6.8641   6.2256  -0.6451
 3ZH  H39  H  HCR6  0   0.252    8.9352   7.4521  -1.1629
 3ZH  H38  H  HCR6  0   0.252   11.0629   6.8241  -0.0615
 3ZH  H37  H  HCR6  0   0.252   11.0936   4.9532   1.5615
 3ZH  H36  H  HCR6  0   0.244    9.0197   3.7268   2.0742
 3ZH  H52  H  HCH2  0   0.275   -9.2686   5.6780  -0.0165
 3ZH  H53  H  HCH2  0   0.274   -9.4205   5.2373   1.6612
 3ZH  H55  H  HCH2  0   0.224  -10.1406   2.9144   0.9785
 3ZH  H54  H  HCH2  0   0.224   -9.9475   3.3617  -0.7041
 3ZH  H57  H  HCH2  0   0.212   -7.5250   3.8563  -0.2862
 3ZH  H56  H  HCH2  0   0.212   -7.7224   3.3902   1.3898
 3ZH  H59  H  HCH2  0   0.208   -8.3993   1.0875   0.6601
 3ZH  H58  H  HCH2  0   0.208   -8.1865   1.5607  -1.0118
 3ZH  H61  H  HCH2  0   0.206   -5.7647   2.0493  -0.5486
 3ZH  H60  H  HCH2  0   0.207   -5.9871   1.5334   1.1094
 3ZH  H62  H  HCH2  0   0.207   -6.6629  -0.7460   0.2924
 3ZH  H63  H  HCH2  0   0.206   -6.4230  -0.2152  -1.3575
 3ZH  H64  H  HCH2  0   0.207   -4.0004   0.2559  -0.8194
 3ZH  H65  H  HCH2  0   0.208   -4.2599  -0.3721   0.7942
 3ZH  H66  H  HCH2  0   0.211   -4.9479  -2.5813  -0.2043
 3ZH  H67  H  HCH2  0   0.208   -4.6678  -1.9272  -1.8021
 3ZH  H68  H  HCH2  0   0.219   -2.5495  -2.3412   0.3628
 3ZH  H69  H  HCH2  0   0.214   -2.2511  -1.5185  -1.1572
 3ZH  OXT  O  OH1   0  -0.592    4.5589  -5.6095   0.9172
 3ZH  HXT  H  HOH1  0   0.481    5.2882  -5.7767   1.5334
 3ZH  O1   O  OH1   0  -0.599  -11.4272   6.6948   0.9901
 3ZH  H1   H  HOH1  0   0.478  -12.3674   6.9267   0.9635
 3ZH  H2   H  HNH2  0   0.342    1.1042  -7.5074   1.1353
 3ZH  C13  C  CH2   0  -0.314    2.1316  -3.1464  -1.6820
 3ZH  C43  C  CH2   0  -0.292   -2.6522  -3.6378  -1.3606

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
 3ZH  C40  C41  single    1.523  0.020  1.523
 3ZH  C40  C39  single    1.524  0.020  1.524
 3ZH  C37  C38  single    1.524  0.020  1.524
 3ZH  C37  C36  single    1.523  0.020  1.523
 3ZH  C38  C39  single    1.523  0.020  1.523
 3ZH  C41  C42  single    1.524  0.020  1.524
 3ZH  C36  C35  single    1.524  0.020  1.524
 3ZH  C42  C43  single    1.529  0.020  1.529
 3ZH  C35  C34  single    1.520  0.020  1.520
 3ZH  O7   C7   double    1.206  0.020  1.206
 3ZH  C43  N3   single    1.445  0.020  1.445
 3ZH  C34  C33  single    1.503  0.020  1.503
 3ZH  C7   C8   single    1.521  0.020  1.521
 3ZH  N3   C11  single    1.405  0.020  1.405
 3ZH  N3   C12  single    1.453  0.020  1.453
 3ZH  C11  C10  double    1.334  0.020  1.334
 3ZH  C33  O5   double    1.206  0.020  1.206
 3ZH  C8   N5   single    1.439  0.020  1.439
 3ZH  C8   C9   single    1.546  0.020  1.546
 3ZH  C10  C9   single    1.483  0.020  1.483
 3ZH  C10  N4   single    1.415  0.020  1.415
 3ZH  C12  N4   single    1.456  0.020  1.456
 3ZH  N4   C13  single    1.448  0.020  1.448
 3ZH  C13  C14  single    1.529  0.020  1.529
 3ZH  C14  C15  single    1.523  0.020  1.523
 3ZH  C15  C16  single    1.523  0.020  1.523
 3ZH  C16  C17  single    1.523  0.020  1.523
 3ZH  C17  C18  single    1.523  0.020  1.523
 3ZH  C19  C18  single    1.523  0.020  1.523
 3ZH  C19  C20  single    1.530  0.020  1.530
 3ZH  C20  C21  single    1.503  0.020  1.503
 3ZH  C21  C26  aromatic  1.394  0.020  1.394
 3ZH  C21  C22  aromatic  1.394  0.020  1.394
 3ZH  C26  C25  aromatic  1.389  0.020  1.389
 3ZH  C22  C23  aromatic  1.389  0.020  1.389
 3ZH  C25  C24  aromatic  1.389  0.020  1.389
 3ZH  C23  C24  aromatic  1.389  0.020  1.389
 3ZH  C8   H3   single    0.970  0.020  1.090
 3ZH  C9   H15  single    0.970  0.020  1.090
 3ZH  C9   H16  single    0.970  0.020  1.090
 3ZH  C11  H17  single    0.930  0.020  1.080
 3ZH  N5   H41  single    0.890  0.020  1.040
 3ZH  C43  H71  single    0.970  0.020  1.090
 3ZH  C43  H70  single    0.970  0.020  1.090
 3ZH  C12  H18  single    0.970  0.020  1.090
 3ZH  C12  H19  single    0.970  0.020  1.090
 3ZH  C13  H20  single    0.970  0.020  1.090
 3ZH  C13  H21  single    0.970  0.020  1.090
 3ZH  C14  H22  single    0.970  0.020  1.090
 3ZH  C14  H23  single    0.970  0.020  1.090
 3ZH  C15  H25  single    0.970  0.020  1.090
 3ZH  C15  H24  single    0.970  0.020  1.090
 3ZH  C16  H26  single    0.970  0.020  1.090
 3ZH  C16  H27  single    0.970  0.020  1.090
 3ZH  C17  H28  single    0.970  0.020  1.090
 3ZH  C17  H29  single    0.970  0.020  1.090
 3ZH  C18  H30  single    0.970  0.020  1.090
 3ZH  C18  H31  single    0.970  0.020  1.090
 3ZH  C19  H33  single    0.970  0.020  1.090
 3ZH  C19  H32  single    0.970  0.020  1.090
 3ZH  C20  H34  single    0.970  0.020  1.090
 3ZH  C20  H35  single    0.970  0.020  1.090
 3ZH  C26  H40  single    0.930  0.020  1.080
 3ZH  C25  H39  single    0.930  0.020  1.080
 3ZH  C24  H38  single    0.930  0.020  1.080
 3ZH  C23  H37  single    0.930  0.020  1.080
 3ZH  C22  H36  single    0.930  0.020  1.080
 3ZH  C34  H52  single    0.970  0.020  1.090
 3ZH  C34  H53  single    0.970  0.020  1.090
 3ZH  C35  H55  single    0.970  0.020  1.090
 3ZH  C35  H54  single    0.970  0.020  1.090
 3ZH  C36  H57  single    0.970  0.020  1.090
 3ZH  C36  H56  single    0.970  0.020  1.090
 3ZH  C37  H59  single    0.970  0.020  1.090
 3ZH  C37  H58  single    0.970  0.020  1.090
 3ZH  C38  H61  single    0.970  0.020  1.090
 3ZH  C38  H60  single    0.970  0.020  1.090
 3ZH  C39  H62  single    0.970  0.020  1.090
 3ZH  C39  H63  single    0.970  0.020  1.090
 3ZH  C40  H64  single    0.970  0.020  1.090
 3ZH  C40  H65  single    0.970  0.020  1.090
 3ZH  C41  H66  single    0.970  0.020  1.090
 3ZH  C41  H67  single    0.970  0.020  1.090
 3ZH  C42  H68  single    0.970  0.020  1.090
 3ZH  C42  H69  single    0.970  0.020  1.090
 3ZH  C7   OXT  single    1.328  0.020  1.328
 3ZH  OXT  HXT  single    0.850  0.020  0.980
 3ZH  C33  O1   single    1.331  0.020  1.331
 3ZH  O1   H1   single    0.850  0.020  0.980
 3ZH  N5   H2   single    0.890  0.020  1.040

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
 3ZH  H3   C8   N5   108.30  3.000
 3ZH  H3   C8   C9   108.24  3.000
 3ZH  N5   C8   C9   110.41  3.000
 3ZH  H3   C8   C7   107.48  3.000
 3ZH  C9   C8   C7   108.34  3.000
 3ZH  N5   C8   C7   113.89  3.000
 3ZH  OXT  C7   O7   123.32  3.000
 3ZH  OXT  C7   C8   112.11  3.000
 3ZH  O7   C7   C8   124.56  3.000
 3ZH  H16  C9   H15  106.41  3.000
 3ZH  H16  C9   C10  110.60  3.000
 3ZH  H15  C9   C10  109.05  3.000
 3ZH  H16  C9   C8   109.33  3.000
 3ZH  H15  C9   C8   108.83  3.000
 3ZH  C10  C9   C8   112.44  3.000
 3ZH  H17  C11  C10  128.05  3.000
 3ZH  H17  C11  N3   121.05  3.000
 3ZH  C10  C11  N3   110.18  3.000
 3ZH  H2   N5   H41  106.39  3.000
 3ZH  H2   N5   C8   110.28  3.000
 3ZH  H41  N5   C8   110.38  3.000
 3ZH  C12  N3   C43  117.72  3.000
 3ZH  C12  N3   C11  105.18  3.000
 3ZH  C43  N3   C11  119.87  3.000
 3ZH  H19  C12  H18  107.25  3.000
 3ZH  H19  C12  N4   111.21  3.000
 3ZH  H18  C12  N4   111.93  3.000
 3ZH  H19  C12  N3   111.63  3.000
 3ZH  H18  C12  N3   111.83  3.000
 3ZH  N4   C12  N3   103.07  3.000
 3ZH  C13  N4   C10  119.30  3.000
 3ZH  C13  N4   C12  116.08  3.000
 3ZH  C10  N4   C12  105.49  3.000
 3ZH  N4   C10  C11  108.91  3.000
 3ZH  N4   C10  C9   121.29  3.000
 3ZH  C11  C10  C9   129.01  3.000
 3ZH  H23  C14  H22  106.03  3.000
 3ZH  H23  C14  C15  109.59  3.000
 3ZH  H22  C14  C15  109.51  3.000
 3ZH  H23  C14  C13  109.29  3.000
 3ZH  H22  C14  C13  110.70  3.000
 3ZH  C15  C14  C13  111.56  3.000
 3ZH  H24  C15  H25  105.94  3.000
 3ZH  H24  C15  C16  109.62  3.000
 3ZH  H25  C15  C16  108.99  3.000
 3ZH  H24  C15  C14  109.49  3.000
 3ZH  H25  C15  C14  109.38  3.000
 3ZH  C16  C15  C14  113.17  3.000
 3ZH  H27  C16  H26  106.00  3.000
 3ZH  H27  C16  C17  109.31  3.000
 3ZH  H26  C16  C17  109.41  3.000
 3ZH  H27  C16  C15  108.98  3.000
 3ZH  H26  C16  C15  109.61  3.000
 3ZH  C17  C16  C15  113.27  3.000
 3ZH  H29  C17  H28  106.05  3.000
 3ZH  H29  C17  C18  109.43  3.000
 3ZH  H28  C17  C18  109.28  3.000
 3ZH  H29  C17  C16  109.43  3.000
 3ZH  H28  C17  C16  109.38  3.000
 3ZH  C18  C17  C16  113.03  3.000
 3ZH  H31  C18  H30  106.04  3.000
 3ZH  H31  C18  C19  109.35  3.000
 3ZH  H30  C18  C19  109.33  3.000
 3ZH  H31  C18  C17  109.25  3.000
 3ZH  H30  C18  C17  109.37  3.000
 3ZH  C19  C18  C17  113.25  3.000
 3ZH  H32  C19  H33  106.24  3.000
 3ZH  H32  C19  C20  109.24  3.000
 3ZH  H33  C19  C20  109.23  3.000
 3ZH  H32  C19  C18  109.67  3.000
 3ZH  H33  C19  C18  109.71  3.000
 3ZH  C20  C19  C18  112.56  3.000
 3ZH  H35  C20  H34  106.57  3.000
 3ZH  H35  C20  C21  109.83  3.000
 3ZH  H34  C20  C21  109.78  3.000
 3ZH  H35  C20  C19  109.02  3.000
 3ZH  H34  C20  C19  109.10  3.000
 3ZH  C21  C20  C19  112.37  3.000
 3ZH  C22  C21  C26  118.31  3.000
 3ZH  C22  C21  C20  120.81  3.000
 3ZH  C26  C21  C20  120.84  3.000
 3ZH  H40  C26  C25  119.58  3.000
 3ZH  H40  C26  C21  119.47  3.000
 3ZH  C25  C26  C21  120.95  3.000
 3ZH  H39  C25  C24  120.05  3.000
 3ZH  H39  C25  C26  119.80  3.000
 3ZH  C24  C25  C26  120.15  3.000
 3ZH  H38  C24  C23  120.26  3.000
 3ZH  H38  C24  C25  120.27  3.000
 3ZH  C23  C24  C25  119.47  3.000
 3ZH  H37  C23  C22  119.83  3.000
 3ZH  H37  C23  C24  120.06  3.000
 3ZH  C22  C23  C24  120.11  3.000
 3ZH  H36  C22  C23  119.63  3.000
 3ZH  H36  C22  C21  119.37  3.000
 3ZH  C23  C22  C21  121.00  3.000
 3ZH  O1   C33  C34  111.80  3.000
 3ZH  O1   C33  O5   122.84  3.000
 3ZH  C34  C33  O5   125.36  3.000
 3ZH  H53  C34  H52  105.36  3.000
 3ZH  H53  C34  C35  110.54  3.000
 3ZH  H52  C34  C35  110.54  3.000
 3ZH  H53  C34  C33  108.12  3.000
 3ZH  H52  C34  C33  107.86  3.000
 3ZH  C35  C34  C33  114.02  3.000
 3ZH  H54  C35  H55  106.47  3.000
 3ZH  H54  C35  C36  109.46  3.000
 3ZH  H55  C35  C36  109.41  3.000
 3ZH  H54  C35  C34  109.81  3.000
 3ZH  H55  C35  C34  109.75  3.000
 3ZH  C36  C35  C34  111.80  3.000
 3ZH  H56  C36  H57  106.10  3.000
 3ZH  H56  C36  C37  109.40  3.000
 3ZH  H57  C36  C37  109.26  3.000
 3ZH  H56  C36  C35  109.48  3.000
 3ZH  H57  C36  C35  109.43  3.000
 3ZH  C37  C36  C35  112.95  3.000
 3ZH  H58  C37  H59  106.07  3.000
 3ZH  H58  C37  C38  109.36  3.000
 3ZH  H59  C37  C38  109.30  3.000
 3ZH  H58  C37  C36  109.23  3.000
 3ZH  H59  C37  C36  109.35  3.000
 3ZH  C38  C37  C36  113.28  3.000
 3ZH  H60  C38  H61  106.06  3.000
 3ZH  H60  C38  C39  109.58  3.000
 3ZH  H61  C38  C39  109.18  3.000
 3ZH  H60  C38  C37  109.39  3.000
 3ZH  H61  C38  C37  109.30  3.000
 3ZH  C39  C38  C37  113.09  3.000
 3ZH  H63  C39  H62  105.95  3.000
 3ZH  H63  C39  C40  109.19  3.000
 3ZH  H62  C39  C40  109.27  3.000
 3ZH  H63  C39  C38  109.08  3.000
 3ZH  H62  C39  C38  109.42  3.000
 3ZH  C40  C39  C38  113.64  3.000
 3ZH  H65  C40  H64  106.10  3.000
 3ZH  H65  C40  C41  109.80  3.000
 3ZH  H64  C40  C41  109.11  3.000
 3ZH  H65  C40  C39  109.50  3.000
 3ZH  H64  C40  C39  109.36  3.000
 3ZH  C41  C40  C39  112.75  3.000
 3ZH  H67  C41  H66  105.90  3.000
 3ZH  H67  C41  C42  109.01  3.000
 3ZH  H66  C41  C42  109.39  3.000
 3ZH  H67  C41  C40  108.76  3.000
 3ZH  H66  C41  C40  109.52  3.000
 3ZH  C42  C41  C40  113.94  3.000
 3ZH  H69  C42  H68  106.52  3.000
 3ZH  H69  C42  C41  109.13  3.000
 3ZH  H68  C42  C41  110.14  3.000
 3ZH  H69  C42  C43  110.28  3.000
 3ZH  H68  C42  C43  109.67  3.000
 3ZH  C41  C42  C43  111.00  3.000
 3ZH  HXT  OXT  C7   110.13  3.000
 3ZH  H1   O1   C33  109.96  3.000
 3ZH  H21  C13  H20  105.50  3.000
 3ZH  H21  C13  C14  109.68  3.000
 3ZH  H20  C13  C14  108.52  3.000
 3ZH  H21  C13  N4   107.68  3.000
 3ZH  H20  C13  N4   108.24  3.000
 3ZH  C14  C13  N4   116.64  3.000
 3ZH  H70  C43  H71  105.98  3.000
 3ZH  H70  C43  C42  109.05  3.000
 3ZH  H71  C43  C42  109.14  3.000
 3ZH  H70  C43  N3   107.45  3.000
 3ZH  H71  C43  N3   107.74  3.000
 3ZH  C42  C43  N3   116.95  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
 3ZH  CONST_01  C24  C25  C26  C21     0.00   0.0  0
 3ZH  CONST_02  C24  C23  C22  C21     0.00   0.0  0
 3ZH  CONST_03  C23  C22  C21  C26     0.00   0.0  0
 3ZH  CONST_04  C23  C24  C25  C26     0.00   0.0  0
 3ZH  CONST_05  C22  C21  C26  C25     0.00   0.0  0
 3ZH  CONST_06  C22  C23  C24  C25     0.00   0.0  0
 3ZH  CONST_07  C25  C26  C21  C20   180.00   0.0  0
 3ZH  CONST_08  C23  C22  C21  C20   180.00   0.0  0
 3ZH  CONST_09  H39  C25  C26  C21   180.00   0.0  0
 3ZH  CONST_10  H37  C23  C22  C21   180.00   0.0  0
 3ZH  CONST_11  H36  C22  C21  C26   180.00   0.0  0
 3ZH  CONST_12  H38  C24  C25  C26   180.00   0.0  0
 3ZH  CONST_13  H40  C26  C25  C24   180.00   0.0  0
 3ZH  CONST_14  HXT  OXT  C7   C8    180.00   0.0  0
 3ZH  CONST_15  H1   O1   C33  O5      0.00   0.0  0
 3ZH  Var_01    N4   C12  N3   C11    25.65  30.0  1
 3ZH  Var_02    C12  N4   C10  C11    15.84  30.0  1
 3ZH  Var_03    N4   C10  C11  N3      0.81  30.0  1
 3ZH  Var_04    C10  N4   C12  N3    -25.28  30.0  1
 3ZH  Var_05    C10  C11  N3   C12   -17.14  30.0  1
 3ZH  Var_06    C11  C10  C9   C8    103.46  30.0  2
 3ZH  Var_07    C42  C43  N3   C11    64.48  30.0  2
 3ZH  Var_08    C14  C13  N4   C12    68.52  30.0  3
 3ZH  Var_09    C26  C21  C20  C19    89.15  30.0  2
 3ZH  Var_10    C41  C42  C43  N3   -178.87  30.0  1
 3ZH  Var_11    C15  C14  C13  N4    179.35  30.0  3
 3ZH  Var_12    C21  C20  C19  C18  -179.23  30.0  3
 3ZH  Var_13    C40  C41  C42  C43  -173.52  30.0  2
 3ZH  Var_14    C16  C15  C14  C13  -172.01  30.0  3
 3ZH  Var_15    C17  C16  C15  C14  -179.34  30.0  3
 3ZH  Var_16    C18  C17  C16  C15  -177.47  30.0  3
 3ZH  Var_17    C19  C18  C17  C16  -179.71  30.0  3
 3ZH  Var_18    C20  C19  C18  C17  -179.59  30.0  1
 3ZH  Var_19    C36  C35  C34  C33  -178.78  30.0  2
 3ZH  Var_20    C35  C34  C33  O5     -1.67  30.0  2
 3ZH  Var_21    C37  C36  C35  C34  -179.28  30.0  2
 3ZH  Var_22    C38  C37  C36  C35  -179.52  30.0  1
 3ZH  Var_23    C39  C38  C37  C36  -178.16  30.0  3
 3ZH  Var_24    C40  C39  C38  C37  -179.62  30.0  3
 3ZH  Var_25    C41  C40  C39  C38  -175.84  30.0  1
 3ZH  Var_26    C42  C41  C40  C39  -179.84  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
 3ZH  chir_01  C8  C7  N5  C9  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
 3ZH  plan-1  C20  0.020
 3ZH  plan-1  C21  0.020
 3ZH  plan-1  C26  0.020
 3ZH  plan-1  C25  0.020
 3ZH  plan-1  C24  0.020
 3ZH  plan-1  C23  0.020
 3ZH  plan-1  C22  0.020
 3ZH  plan-1  H40  0.020
 3ZH  plan-1  H39  0.020
 3ZH  plan-1  H38  0.020
 3ZH  plan-1  H37  0.020
 3ZH  plan-1  H36  0.020
 3ZH  plan-2  C11  0.020
 3ZH  plan-2  N3   0.020
 3ZH  plan-2  C12  0.020
 3ZH  plan-2  C43  0.020
 3ZH  plan-3  C12  0.020
 3ZH  plan-3  N4   0.020
 3ZH  plan-3  C10  0.020
 3ZH  plan-3  C13  0.020
 3ZH  plan-4  C8   0.020
 3ZH  plan-4  C7   0.020
 3ZH  plan-4  O7   0.020
 3ZH  plan-4  OXT  0.020
 3ZH  plan-4  HXT  0.020
 3ZH  plan-5  C33  0.020
 3ZH  plan-5  O5   0.020
 3ZH  plan-5  C34  0.020
 3ZH  plan-5  O1   0.020
 3ZH  plan-5  H1   0.020

