# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 13:13:44 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  87  38  .  2022-03-10  2022-03-10
;
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  -0.200    2.1710  -6.3995   0.5313
 3ZH  C7   C  C      0   0.376    3.3077  -6.4746   1.5783
 3ZH  C9   C  CH2    0  -0.545    1.3145  -5.1532   0.8143
 3ZH  C11  C  CR15   0  -0.201   -0.8629  -4.8330  -0.4776
 3ZH  O7   O  O      0  -0.608    3.2720  -7.3996   2.4137
 3ZH  N5   N  NH2    0  -0.779    1.3132  -7.5667   0.4320
 3ZH  N3   N  NR5    0  -0.463   -1.2450  -4.4683  -1.7885
 3ZH  C12  C  CH2    0  -0.096   -0.0666  -3.8352  -2.3703
 3ZH  N4   N  NR5    0  -0.502    1.0340  -4.3023  -1.5383
 3ZH  C10  C  CR5    0   0.309    0.4578  -4.7400  -0.3256
 3ZH  C14  C  CH2    0  -0.441    2.0569  -2.0838  -0.8652
 3ZH  C15  C  CH2    0  -0.412    3.3676  -1.3088  -0.8926
 3ZH  C16  C  CH2    0  -0.410    3.2679   0.0805  -0.2747
 3ZH  C17  C  CH2    0  -0.412    4.5694   0.8657  -0.3732
 3ZH  C18  C  CH2    0  -0.417    4.4871   2.2567   0.2432
 3ZH  C19  C  CH2    0  -0.409    5.7823   3.0443   0.0992
 3ZH  C20  C  CH2    0  -0.505    5.7057   4.4359   0.7305
 3ZH  C21  C  C      0   0.138    6.9892   5.2009   0.5712
 3ZH  C26  C  C1     0  -0.316    7.1863   6.0490  -0.5166
 3ZH  C25  C  C1     0  -0.239    8.3891   6.7217  -0.6902
 3ZH  C24  C  C1     0  -0.276    9.4197   6.5554   0.2256
 3ZH  C23  C  C1     0  -0.240    9.2369   5.7110   1.3137
 3ZH  C22  C  C1     0  -0.312    8.0322   5.0417   1.4824
 3ZH  C33  C  C      0   0.410   -9.9813   6.1218   1.1313
 3ZH  O5   O  O      0  -0.610  -10.7368   5.7658   0.2056
 3ZH  C34  C  CH2    0  -0.582   -8.7111   5.2909   1.3854
 3ZH  C35  C  CH2    0  -0.401   -8.4958   4.1003   0.4657
 3ZH  C36  C  CH2    0  -0.409   -7.2071   3.3439   0.7652
 3ZH  C37  C  CH2    0  -0.410   -6.9804   2.1531  -0.1582
 3ZH  C38  C  CH2    0  -0.411   -5.6879   1.4008   0.1320
 3ZH  C39  C  CH2    0  -0.412   -5.4634   0.2071  -0.7881
 3ZH  C40  C  CH2    0  -0.410   -4.1686  -0.5404  -0.4958
 3ZH  C41  C  CH2    0  -0.414   -3.9497  -1.7479  -1.3990
 3ZH  C42  C  CH2    0  -0.438   -2.6500  -2.4844  -1.1017
 3ZH  H3   H  HCH1   0   0.220    2.6477  -6.2600  -0.4451
 3ZH  H15  H  HCH2   0   0.238    0.6750  -5.3456   1.6811
 3ZH  H16  H  HCH2   0   0.242    1.9778  -4.3317   1.0964
 3ZH  H17  H  HCR5   0   0.253   -1.5825  -5.2573   0.2072
 3ZH  H41  H  HNH2   0   0.331    1.8890  -8.3698   0.2084
 3ZH  H71  H  HCH2   0   0.231   -2.5963  -3.4934  -3.0115
 3ZH  H70  H  HCH2   0   0.229   -3.3153  -4.4291  -1.7261
 3ZH  H18  H  HCH2   0   0.221    0.0716  -4.1235  -3.4185
 3ZH  H19  H  HCH2   0   0.180   -0.1498  -2.7327  -2.3513
 3ZH  H20  H  HCH2   0   0.238    3.0027  -4.0093  -0.9700
 3ZH  H21  H  HCH2   0   0.233    2.5744  -3.3505  -2.5293
 3ZH  H22  H  HCH2   0   0.216    1.2878  -1.5065  -1.3875
 3ZH  H23  H  HCH2   0   0.217    1.7106  -2.1927   0.1678
 3ZH  H25  H  HCH2   0   0.210    4.1416  -1.8820  -0.3699
 3ZH  H24  H  HCH2   0   0.209    3.7090  -1.2165  -1.9298
 3ZH  H26  H  HCH2   0   0.207    2.4682   0.6411  -0.7710
 3ZH  H27  H  HCH2   0   0.209    2.9709  -0.0067   0.7760
 3ZH  H28  H  HCH2   0   0.208    5.3728   0.3018   0.1134
 3ZH  H29  H  HCH2   0   0.208    4.8569   0.9535  -1.4268
 3ZH  H30  H  HCH2   0   0.210    3.6691   2.8145  -0.2258
 3ZH  H31  H  HCH2   0   0.211    4.2280   2.1719   1.3041
 3ZH  H33  H  HCH2   0   0.218    6.6047   2.4869   0.5591
 3ZH  H32  H  HCH2   0   0.219    6.0356   3.1428  -0.9612
 3ZH  H34  H  HCH2   0   0.235    4.8831   4.9932   0.2738
 3ZH  H35  H  HCH2   0   0.236    5.4624   4.3344   1.7919
 3ZH  H40  H  H      0   0.244    6.3876   6.1876  -1.2368
 3ZH  H39  H  H      0   0.251    8.5200   7.3787  -1.5408
 3ZH  H38  H  H      0   0.252   10.3569   7.0810   0.0943
 3ZH  H37  H  H      0   0.252   10.0338   5.5744   2.0339
 3ZH  H36  H  H      0   0.244    7.8984   4.3858   2.3355
 3ZH  H52  H  HCH2   0   0.215   -7.8469   5.9627   1.3234
 3ZH  H53  H  HCH2   0   0.215   -8.7267   4.9514   2.4281
 3ZH  H55  H  HCH2   0   0.199   -9.3441   3.4138   0.5447
 3ZH  H54  H  HCH2   0   0.199   -8.4799   4.4372  -0.5751
 3ZH  H57  H  HCH2   0   0.201   -6.3547   4.0284   0.6864
 3ZH  H56  H  HCH2   0   0.201   -7.2178   2.9974   1.8051
 3ZH  H59  H  HCH2   0   0.204   -7.8284   1.4643  -0.0752
 3ZH  H58  H  HCH2   0   0.204   -6.9733   2.4985  -1.1983
 3ZH  H61  H  HCH2   0   0.205   -4.8398   2.0891   0.0453
 3ZH  H60  H  HCH2   0   0.205   -5.6931   1.0584   1.1730
 3ZH  H62  H  HCH2   0   0.206   -6.3098  -0.4828  -0.6985
 3ZH  H63  H  HCH2   0   0.206   -5.4598   0.5475  -1.8296
 3ZH  H64  H  HCH2   0   0.207   -3.3213   0.1466  -0.5969
 3ZH  H65  H  HCH2   0   0.207   -4.1676  -0.8690   0.5495
 3ZH  H66  H  HCH2   0   0.209   -4.7945  -2.4373  -1.2900
 3ZH  H67  H  HCH2   0   0.210   -3.9564  -1.4255  -2.4461
 3ZH  H68  H  HCH2   0   0.216   -2.6206  -2.7624  -0.0434
 3ZH  H69  H  HCH2   0   0.213   -1.8044  -1.8067  -1.2581
 3ZH  OXT  O  OC    -1  -0.619    4.1703  -5.5733   1.5040
 3ZH  O1   O  OC    -1  -0.635  -10.1531   7.1034   1.8859
 3ZH  H2   H  HNH2   0   0.320    0.9534  -7.7719   1.3578
 3ZH  C43  C  CH2    0  -0.301   -2.4918  -3.7443  -1.9516
 3ZH  C13  C  CH2    0  -0.315    2.2162  -3.4658  -1.5015

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    1.524  0.020  1.524
 3ZH  C40  C39  single    1.523  0.020  1.523
 3ZH  C37  C38  single    1.523  0.020  1.523
 3ZH  C37  C36  single    1.524  0.020  1.524
 3ZH  C38  C39  single    1.524  0.020  1.524
 3ZH  C41  C42  single    1.523  0.020  1.523
 3ZH  C36  C35  single    1.524  0.020  1.524
 3ZH  C42  C43  single    1.528  0.020  1.528
 3ZH  C35  C34  single    1.520  0.020  1.520
 3ZH  O7   C7   deloc     1.247  0.020  1.247
 3ZH  C43  N3   single    1.451  0.020  1.451
 3ZH  C34  C33  single    1.539  0.020  1.539
 3ZH  C7   C8   single    1.547  0.020  1.547
 3ZH  N3   C11  single    1.413  0.020  1.413
 3ZH  N3   C12  single    1.459  0.020  1.459
 3ZH  C11  C10  double    1.333  0.020  1.333
 3ZH  C33  O5   deloc     1.247  0.020  1.247
 3ZH  C8   N5   single    1.452  0.020  1.452
 3ZH  C8   C9   single    1.538  0.020  1.538
 3ZH  C10  C9   single    1.485  0.020  1.485
 3ZH  C10  N4   single    1.412  0.020  1.412
 3ZH  C12  N4   single    1.457  0.020  1.457
 3ZH  N4   C13  single    1.449  0.020  1.449
 3ZH  C13  C14  single    1.530  0.020  1.530
 3ZH  C14  C15  single    1.523  0.020  1.523
 3ZH  C15  C16  single    1.524  0.020  1.524
 3ZH  C16  C17  single    1.523  0.020  1.523
 3ZH  C17  C18  single    1.524  0.020  1.524
 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  1.393  0.020  1.393
 3ZH  C21  C22  aromatic  1.394  0.020  1.394
 3ZH  C26  C25  aromatic  1.389  0.020  1.389
 3ZH  C22  C23  aromatic  1.388  0.020  1.388
 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  deloc     1.250  0.020  1.250
 3ZH  C33  O1   deloc     1.250  0.020  1.250
 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   107.36  3.000
 3ZH  H3   C8   C9   107.65  3.000
 3ZH  N5   C8   C9   109.56  3.000
 3ZH  H3   C8   C7   106.83  3.000
 3ZH  C9   C8   C7   108.90  3.000
 3ZH  N5   C8   C7   116.19  3.000
 3ZH  OXT  C7   O7   126.48  3.000
 3ZH  OXT  C7   C8   115.58  3.000
 3ZH  O7   C7   C8   117.93  3.000
 3ZH  H16  C9   H15  106.40  3.000
 3ZH  H16  C9   C10  109.83  3.000
 3ZH  H15  C9   C10  108.66  3.000
 3ZH  H16  C9   C8   108.57  3.000
 3ZH  H15  C9   C8   109.19  3.000
 3ZH  C10  C9   C8   113.92  3.000
 3ZH  H17  C11  C10  127.97  3.000
 3ZH  H17  C11  N3   120.62  3.000
 3ZH  C10  C11  N3   110.84  3.000
 3ZH  H2   N5   H41  104.05  3.000
 3ZH  H2   N5   C8   108.04  3.000
 3ZH  H41  N5   C8   108.45  3.000
 3ZH  C12  N3   C43  115.64  3.000
 3ZH  C12  N3   C11  105.28  3.000
 3ZH  C43  N3   C11  117.73  3.000
 3ZH  H19  C12  H18  106.75  3.000
 3ZH  H19  C12  N4   111.52  3.000
 3ZH  H18  C12  N4   111.51  3.000
 3ZH  H19  C12  N3   111.42  3.000
 3ZH  H18  C12  N3   111.66  3.000
 3ZH  N4   C12  N3   104.08  3.000
 3ZH  C13  N4   C10  119.34  3.000
 3ZH  C13  N4   C12  116.48  3.000
 3ZH  C10  N4   C12  106.36  3.000
 3ZH  N4   C10  C11  109.15  3.000
 3ZH  N4   C10  C9   120.68  3.000
 3ZH  C11  C10  C9   129.79  3.000
 3ZH  H23  C14  H22  106.29  3.000
 3ZH  H23  C14  C15  109.86  3.000
 3ZH  H22  C14  C15  109.14  3.000
 3ZH  H23  C14  C13  109.60  3.000
 3ZH  H22  C14  C13  110.57  3.000
 3ZH  C15  C14  C13  111.26  3.000
 3ZH  H24  C15  H25  105.99  3.000
 3ZH  H24  C15  C16  109.11  3.000
 3ZH  H25  C15  C16  109.25  3.000
 3ZH  H24  C15  C14  109.15  3.000
 3ZH  H25  C15  C14  109.46  3.000
 3ZH  C16  C15  C14  113.60  3.000
 3ZH  H27  C16  H26  106.11  3.000
 3ZH  H27  C16  C17  109.56  3.000
 3ZH  H26  C16  C17  109.31  3.000
 3ZH  H27  C16  C15  109.51  3.000
 3ZH  H26  C16  C15  109.31  3.000
 3ZH  C17  C16  C15  112.82  3.000
 3ZH  H29  C17  H28  106.02  3.000
 3ZH  H29  C17  C18  109.27  3.000
 3ZH  H28  C17  C18  109.26  3.000
 3ZH  H29  C17  C16  109.13  3.000
 3ZH  H28  C17  C16  109.42  3.000
 3ZH  C18  C17  C16  113.47  3.000
 3ZH  H31  C18  H30  106.10  3.000
 3ZH  H31  C18  C19  109.44  3.000
 3ZH  H30  C18  C19  109.35  3.000
 3ZH  H31  C18  C17  109.51  3.000
 3ZH  H30  C18  C17  109.39  3.000
 3ZH  C19  C18  C17  112.83  3.000
 3ZH  H32  C19  H33  106.19  3.000
 3ZH  H32  C19  C20  109.23  3.000
 3ZH  H33  C19  C20  109.11  3.000
 3ZH  H32  C19  C18  109.57  3.000
 3ZH  H33  C19  C18  109.63  3.000
 3ZH  C20  C19  C18  112.88  3.000
 3ZH  H35  C20  H34  106.58  3.000
 3ZH  H35  C20  C21  109.89  3.000
 3ZH  H34  C20  C21  109.80  3.000
 3ZH  H35  C20  C19  109.09  3.000
 3ZH  H34  C20  C19  109.20  3.000
 3ZH  C21  C20  C19  112.12  3.000
 3ZH  C22  C21  C26  118.29  3.000
 3ZH  C22  C21  C20  120.77  3.000
 3ZH  C26  C21  C20  120.90  3.000
 3ZH  H40  C26  C25  119.53  3.000
 3ZH  H40  C26  C21  119.48  3.000
 3ZH  C25  C26  C21  120.99  3.000
 3ZH  H39  C25  C24  120.07  3.000
 3ZH  H39  C25  C26  119.78  3.000
 3ZH  C24  C25  C26  120.15  3.000
 3ZH  H38  C24  C23  120.26  3.000
 3ZH  H38  C24  C25  120.29  3.000
 3ZH  C23  C24  C25  119.45  3.000
 3ZH  H37  C23  C22  119.80  3.000
 3ZH  H37  C23  C24  120.05  3.000
 3ZH  C22  C23  C24  120.15  3.000
 3ZH  H36  C22  C23  119.61  3.000
 3ZH  H36  C22  C21  119.41  3.000
 3ZH  C23  C22  C21  120.98  3.000
 3ZH  O1   C33  C34  115.96  3.000
 3ZH  O1   C33  O5   126.10  3.000
 3ZH  C34  C33  O5   117.94  3.000
 3ZH  H53  C34  H52  104.76  3.000
 3ZH  H53  C34  C35  109.56  3.000
 3ZH  H52  C34  C35  109.52  3.000
 3ZH  H53  C34  C33  108.21  3.000
 3ZH  H52  C34  C33  108.08  3.000
 3ZH  C35  C34  C33  116.10  3.000
 3ZH  H54  C35  H55  105.85  3.000
 3ZH  H54  C35  C36  109.12  3.000
 3ZH  H55  C35  C36  109.26  3.000
 3ZH  H54  C35  C34  109.67  3.000
 3ZH  H55  C35  C34  109.75  3.000
 3ZH  C36  C35  C34  112.93  3.000
 3ZH  H56  C36  H57  105.86  3.000
 3ZH  H56  C36  C37  109.23  3.000
 3ZH  H57  C36  C37  109.19  3.000
 3ZH  H56  C36  C35  109.58  3.000
 3ZH  H57  C36  C35  109.48  3.000
 3ZH  C37  C36  C35  113.24  3.000
 3ZH  H58  C37  H59  105.96  3.000
 3ZH  H58  C37  C38  109.33  3.000
 3ZH  H59  C37  C38  109.38  3.000
 3ZH  H58  C37  C36  109.26  3.000
 3ZH  H59  C37  C36  109.28  3.000
 3ZH  C38  C37  C36  113.37  3.000
 3ZH  H60  C38  H61  105.97  3.000
 3ZH  H60  C38  C39  109.24  3.000
 3ZH  H61  C38  C39  109.29  3.000
 3ZH  H60  C38  C37  109.35  3.000
 3ZH  H61  C38  C37  109.35  3.000
 3ZH  C39  C38  C37  113.38  3.000
 3ZH  H63  C39  H62  106.01  3.000
 3ZH  H63  C39  C40  109.39  3.000
 3ZH  H62  C39  C40  109.38  3.000
 3ZH  H63  C39  C38  109.34  3.000
 3ZH  H62  C39  C38  109.28  3.000
 3ZH  C40  C39  C38  113.19  3.000
 3ZH  H65  C40  H64  105.98  3.000
 3ZH  H65  C40  C41  109.13  3.000
 3ZH  H64  C40  C41  109.34  3.000
 3ZH  H65  C40  C39  109.33  3.000
 3ZH  H64  C40  C39  109.39  3.000
 3ZH  C41  C40  C39  113.41  3.000
 3ZH  H67  C41  H66  105.99  3.000
 3ZH  H67  C41  C42  109.51  3.000
 3ZH  H66  C41  C42  109.53  3.000
 3ZH  H67  C41  C40  109.42  3.000
 3ZH  H66  C41  C40  109.20  3.000
 3ZH  C42  C41  C40  112.96  3.000
 3ZH  H69  C42  H68  105.94  3.000
 3ZH  H69  C42  C41  109.38  3.000
 3ZH  H68  C42  C41  109.53  3.000
 3ZH  H69  C42  C43  110.55  3.000
 3ZH  H68  C42  C43  109.00  3.000
 3ZH  C41  C42  C43  112.24  3.000
 3ZH  H70  C43  H71  105.73  3.000
 3ZH  H70  C43  C42  108.87  3.000
 3ZH  H71  C43  C42  109.86  3.000
 3ZH  H70  C43  N3   108.13  3.000
 3ZH  H71  C43  N3   107.78  3.000
 3ZH  C42  C43  N3   115.97  3.000
 3ZH  H21  C13  H20  105.86  3.000
 3ZH  H21  C13  C14  109.24  3.000
 3ZH  H20  C13  C14  108.76  3.000
 3ZH  H21  C13  N4   107.70  3.000
 3ZH  H20  C13  N4   108.20  3.000
 3ZH  C14  C13  N4   116.57  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  Var_01    N4   C12  N3   C11    19.69  30.0  1
 3ZH  Var_02    C12  N4   C10  C11    12.79  30.0  1
 3ZH  Var_03    N4   C10  C11  N3      0.08  30.0  1
 3ZH  Var_04    C10  N4   C12  N3    -19.89  30.0  1
 3ZH  Var_05    C10  C11  N3   C12   -12.82  30.0  1
 3ZH  Var_06    C11  C10  C9   C8    107.80  30.0  1
 3ZH  Var_07    C42  C43  N3   C11    53.00  30.0  1
 3ZH  Var_08    C14  C13  N4   C12    65.63  30.0  3
 3ZH  Var_09    C26  C21  C20  C19    92.24  30.0  2
 3ZH  Var_10    C41  C42  C43  N3    176.62  30.0  1
 3ZH  Var_11    C15  C14  C13  N4   -179.90  30.0  3
 3ZH  Var_12    C21  C20  C19  C18  -179.64  30.0  3
 3ZH  Var_13    C40  C41  C42  C43   176.16  30.0  2
 3ZH  Var_14    C16  C15  C14  C13   179.81  30.0  3
 3ZH  Var_15    C17  C16  C15  C14  -177.15  30.0  3
 3ZH  Var_16    C18  C17  C16  C15  -179.87  30.0  3
 3ZH  Var_17    C19  C18  C17  C16  -178.25  30.0  3
 3ZH  Var_18    C20  C19  C18  C17  -179.41  30.0  2
 3ZH  Var_19    C36  C35  C34  C33   179.02  30.0  1
 3ZH  Var_20    C35  C34  C33  O5      0.18  30.0  2
 3ZH  Var_21    C37  C36  C35  C34  -179.68  30.0  1
 3ZH  Var_22    C38  C37  C36  C35   179.58  30.0  1
 3ZH  Var_23    C39  C38  C37  C36   179.80  30.0  3
 3ZH  Var_24    C40  C39  C38  C37   179.89  30.0  3
 3ZH  Var_25    C41  C40  C39  C38   179.11  30.0  1
 3ZH  Var_26    C42  C41  C40  C39   179.77  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-5  C33  0.020
 3ZH  plan-5  O5   0.020
 3ZH  plan-5  C34  0.020
 3ZH  plan-5  O1   0.020

