# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 16:56:29 2021
#   Inital geometry file: a 182 line input string
#   Ligand name: (2~{S})-2-[2-(cyclohexylcarbamoylamino)-3,6-dimethyl-5-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(NC(=O)NC2CCCCC2)c(C)c([C@H](OC(C)(C)C)C(O)=O)c1c3ccc4OCCCc4c3C
#
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
 GZ9  GZ9  '(2~{S})-2-[2-(cyclohexylcarbamoylamino)-3,6-dimethyl-5-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid'  ligand  79  38  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GZ9
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
 GZ9  C1   C  CH3   0  -0.737  28.5522  -14.8618  16.7676
 GZ9  C2   C  CR6   0   0.266  27.0786  -14.6209  16.9014
 GZ9  C3   C  CR6   0   0.543  25.3683  -13.0969  16.7214
 GZ9  C5   C  CH1   0  -0.046  27.9527   -9.6566  16.0092
 GZ9  C6   C  CH2   0  -0.446  29.2344  -10.1001  15.3077
 GZ9  N1   N  N     0  -0.543  26.6509  -13.3972  16.6120
 GZ9  N2   N  NH1   0  -0.775  24.9759  -11.8027  16.4248
 GZ9  N3   N  NH1   0  -0.677  27.0438  -10.7821  16.0859
 GZ9  O1   O  O     0  -0.537  25.1118   -9.5877  16.0539
 GZ9  C7   C  CH2   0  -0.437  30.2580   -8.9713  15.2467
 GZ9  C8   C  CH2   0  -0.432  30.5656   -8.4166  16.6336
 GZ9  C9   C  CH2   0  -0.438  29.2868   -7.9622  17.3293
 GZ9  C10  C  CH2   0  -0.425  28.2644   -9.0918  17.3966
 GZ9  C11  C  CR6   0  -0.075  24.3919  -14.0307  17.1169
 GZ9  C12  C  CH3   0  -0.780  22.9695  -13.5701  17.2696
 GZ9  C13  C  CR6   0   0.215  24.8360  -15.3244  17.3725
 GZ9  C14  C  CH1   0  -0.175  23.8416  -16.4270  17.7152
 GZ9  O2   O  O2    0  -0.482  22.7233  -16.4652  16.8915
 GZ9  C16  C  CH3   0  -0.673  23.6819  -16.5686  14.6460
 GZ9  C17  C  CH3   0  -0.658  21.3032  -17.0926  15.1657
 GZ9  C18  C  CH3   0  -0.693  23.0851  -18.6713  15.9039
 GZ9  C19  C  C     0   0.538  23.3245  -16.3090  19.1465
 GZ9  O3   O  OH1   0  -0.575  24.2999  -16.0080  19.9856
 GZ9  O4   O  O     0  -0.425  22.1849  -16.5024  19.4743
 GZ9  C20  C  CR6   0  -0.129  26.2058  -15.6297  17.2945
 GZ9  C21  C  CR6   0  -0.066  26.7616  -16.9731  17.6141
 GZ9  C22  C  CR16  0  -0.285  26.7668  -17.9617  16.6301
 GZ9  C23  C  CR16  0  -0.355  27.2701  -19.2219  16.8753
 GZ9  C24  C  CR6   0   0.362  27.8059  -19.5130  18.1269
 GZ9  C28  C  CR6   0  -0.038  27.8679  -18.5303  19.1166
 GZ9  C29  C  CR6   0   0.047  27.3383  -17.2555  18.8579
 GZ9  C30  C  CH3   0  -0.761  27.4525  -16.2043  19.9247
 GZ9  O5   O  O2    0  -0.483  28.2704  -20.7704  18.2976
 GZ9  C25  C  CH2   0  -0.189  28.5800  -21.1805  19.6233
 GZ9  C26  C  CH2   0  -0.489  29.3533  -20.1128  20.3606
 GZ9  C27  C  CH2   0  -0.484  28.5157  -18.8449  20.4409
 GZ9  H1   H  HCH3  0   0.250  29.0509  -13.9642  16.4071
 GZ9  H2   H  HCH3  0   0.255  29.0040  -15.1410  17.7210
 GZ9  H3   H  HCH3  0   0.254  28.7601  -15.6757  16.0720
 GZ9  H4   H  HCH1  0   0.231  27.4814   -8.8745  15.4070
 GZ9  H5   H  HCH2  0   0.240  28.9998  -10.4575  14.3021
 GZ9  H6   H  HCH2  0   0.213  29.6639  -10.9497  15.8533
 GZ9  H7   H  HNH1  0   0.420  23.9857  -11.6166  16.4389
 GZ9  H8   H  HNH1  0   0.411  27.4154  -11.7154  16.2435
 GZ9  H9   H  HCH2  0   0.233  31.1713   -9.3277  14.7651
 GZ9  H10  H  HCH2  0   0.214  29.8699   -8.1646  14.6152
 GZ9  H11  H  HCH2  0   0.210  31.0535   -9.1897  17.2372
 GZ9  H12  H  HCH2  0   0.230  31.2731   -7.5875  16.5597
 GZ9  H13  H  HCH2  0   0.231  29.5063   -7.5995  18.3360
 GZ9  H14  H  HCH2  0   0.213  28.8607   -7.1148  16.7813
 GZ9  H15  H  HCH2  0   0.234  27.3410   -8.7449  17.8667
 GZ9  H16  H  HCH2  0   0.210  28.6537   -9.9038  18.0215
 GZ9  H17  H  HCH3  0   0.259  22.5220  -13.3200  16.3037
 GZ9  H18  H  HCH3  0   0.271  22.3205  -14.3077  17.7245
 GZ9  H19  H  HCH3  0   0.248  22.9230  -12.6763  17.8953
 GZ9  H20  H  HCH1  0   0.294  24.3950  -17.3769  17.7023
 GZ9  H21  H  HCH3  0   0.235  24.7245  -16.6019  14.9615
 GZ9  H22  H  HCH3  0   0.235  23.6153  -17.0943  13.6927
 GZ9  H23  H  HCH3  0   0.238  23.4189  -15.5231  14.4756
 GZ9  H24  H  HCH3  0   0.233  20.6038  -17.5290  15.8807
 GZ9  H25  H  HCH3  0   0.233  21.0270  -16.0486  15.0069
 GZ9  H26  H  HCH3  0   0.224  21.1866  -17.6192  14.2187
 GZ9  H27  H  HCH3  0   0.239  22.4301  -19.1067  16.6604
 GZ9  H28  H  HCH3  0   0.243  22.9513  -19.2370  14.9815
 GZ9  H29  H  HCH3  0   0.235  24.1181  -18.8248  16.2195
 GZ9  H30  H  HOH1  0   0.486  23.9671  -15.9901  20.8959
 GZ9  H31  H  HCR6  0   0.256  26.3711  -17.7399  15.6476
 GZ9  H32  H  HCR6  0   0.258  27.2533  -19.9826  16.1050
 GZ9  H33  H  HCH3  0   0.249  27.0210  -16.5388  20.8685
 GZ9  H34  H  HCH3  0   0.244  28.5000  -15.9668  20.1249
 GZ9  H35  H  HCH3  0   0.258  26.9538  -15.2813  19.6434
 GZ9  H36  H  HCH2  0   0.222  27.6526  -21.4153  20.1588
 GZ9  H37  H  HCH2  0   0.247  29.1518  -22.1023  19.5245
 GZ9  H38  H  HCH2  0   0.252  29.6065  -20.4723  21.3588
 GZ9  H39  H  HCH2  0   0.242  30.2950  -19.9161  19.8414
 GZ9  H40  H  HCH2  0   0.256  29.1402  -18.0097  20.7629
 GZ9  H41  H  HCH2  0   0.251  27.7458  -18.9579  21.2116
 GZ9  C15  C  CT    0   0.202  22.7394  -17.2040  15.6649
 GZ9  C4   C  C     0   0.677  25.7151  -10.6472  16.1810

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
 GZ9  C7   C6   single    1.525  0.020  1.525
 GZ9  C7   C8   single    1.525  0.020  1.525
 GZ9  C16  C15  single    1.526  0.020  1.526
 GZ9  C6   C5   single    1.527  0.020  1.527
 GZ9  C17  C15  single    1.525  0.020  1.525
 GZ9  C15  C18  single    1.526  0.020  1.526
 GZ9  C15  O2   single    1.432  0.020  1.432
 GZ9  C8   C9   single    1.525  0.020  1.525
 GZ9  C5   N3   single    1.449  0.020  1.449
 GZ9  C5   C10  single    1.530  0.020  1.530
 GZ9  N3   C4   single    1.339  0.020  1.339
 GZ9  C4   O1   double    1.226  0.020  1.226
 GZ9  C4   N2   single    1.393  0.020  1.393
 GZ9  C22  C23  aromatic  1.379  0.020  1.379
 GZ9  C22  C21  aromatic  1.395  0.020  1.395
 GZ9  C23  C24  aromatic  1.392  0.020  1.392
 GZ9  N2   C3   single    1.385  0.020  1.385
 GZ9  O2   C14  single    1.389  0.020  1.389
 GZ9  C9   C10  single    1.525  0.020  1.525
 GZ9  N1   C3   aromatic  1.322  0.020  1.322
 GZ9  N1   C2   aromatic  1.328  0.020  1.328
 GZ9  C3   C11  aromatic  1.408  0.020  1.408
 GZ9  C1   C2   single    1.499  0.020  1.499
 GZ9  C2   C20  aromatic  1.391  0.020  1.391
 GZ9  C11  C12  single    1.503  0.020  1.503
 GZ9  C11  C13  aromatic  1.391  0.020  1.391
 GZ9  C13  C20  aromatic  1.406  0.020  1.406
 GZ9  C13  C14  single    1.524  0.020  1.524
 GZ9  C20  C21  single    1.489  0.020  1.489
 GZ9  C21  C29  aromatic  1.400  0.020  1.400
 GZ9  C14  C19  single    1.527  0.020  1.527
 GZ9  C24  O5   single    1.351  0.020  1.351
 GZ9  C24  C28  aromatic  1.396  0.020  1.396
 GZ9  O5   C25  single    1.422  0.020  1.422
 GZ9  C29  C28  aromatic  1.404  0.020  1.404
 GZ9  C29  C30  single    1.502  0.020  1.502
 GZ9  C28  C27  single    1.507  0.020  1.507
 GZ9  C25  C26  single    1.510  0.020  1.510
 GZ9  C19  O4   double    1.201  0.020  1.201
 GZ9  C19  O3   single    1.321  0.020  1.321
 GZ9  C26  C27  single    1.522  0.020  1.522
 GZ9  C1   H1   single    0.970  0.020  1.090
 GZ9  C1   H2   single    0.970  0.020  1.090
 GZ9  C1   H3   single    0.970  0.020  1.090
 GZ9  C5   H4   single    0.970  0.020  1.090
 GZ9  C6   H5   single    0.970  0.020  1.090
 GZ9  C6   H6   single    0.970  0.020  1.090
 GZ9  N2   H7   single    0.860  0.020  1.020
 GZ9  N3   H8   single    0.860  0.020  1.020
 GZ9  C7   H9   single    0.970  0.020  1.090
 GZ9  C7   H10  single    0.970  0.020  1.090
 GZ9  C8   H11  single    0.970  0.020  1.090
 GZ9  C8   H12  single    0.970  0.020  1.090
 GZ9  C9   H13  single    0.970  0.020  1.090
 GZ9  C9   H14  single    0.970  0.020  1.090
 GZ9  C10  H15  single    0.970  0.020  1.090
 GZ9  C10  H16  single    0.970  0.020  1.090
 GZ9  C12  H17  single    0.970  0.020  1.090
 GZ9  C12  H18  single    0.970  0.020  1.090
 GZ9  C12  H19  single    0.970  0.020  1.090
 GZ9  C14  H20  single    0.970  0.020  1.090
 GZ9  C16  H21  single    0.970  0.020  1.090
 GZ9  C16  H22  single    0.970  0.020  1.090
 GZ9  C16  H23  single    0.970  0.020  1.090
 GZ9  C17  H24  single    0.970  0.020  1.090
 GZ9  C17  H25  single    0.970  0.020  1.090
 GZ9  C17  H26  single    0.970  0.020  1.090
 GZ9  C18  H27  single    0.970  0.020  1.090
 GZ9  C18  H28  single    0.970  0.020  1.090
 GZ9  C18  H29  single    0.970  0.020  1.090
 GZ9  O3   H30  single    0.850  0.020  0.980
 GZ9  C22  H31  single    0.930  0.020  1.080
 GZ9  C23  H32  single    0.930  0.020  1.080
 GZ9  C30  H33  single    0.970  0.020  1.090
 GZ9  C30  H34  single    0.970  0.020  1.090
 GZ9  C30  H35  single    0.970  0.020  1.090
 GZ9  C25  H36  single    0.970  0.020  1.090
 GZ9  C25  H37  single    0.970  0.020  1.090
 GZ9  C26  H38  single    0.970  0.020  1.090
 GZ9  C26  H39  single    0.970  0.020  1.090
 GZ9  C27  H40  single    0.970  0.020  1.090
 GZ9  C27  H41  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
 GZ9  H3   C1   H2   106.70  3.000
 GZ9  H3   C1   H1   108.47  3.000
 GZ9  H2   C1   H1   108.10  3.000
 GZ9  H3   C1   C2   111.36  3.000
 GZ9  H2   C1   C2   111.72  3.000
 GZ9  H1   C1   C2   110.33  3.000
 GZ9  C20  C2   N1   121.86  3.000
 GZ9  C20  C2   C1   121.70  3.000
 GZ9  N1   C2   C1   116.44  3.000
 GZ9  C11  C3   N2   118.92  3.000
 GZ9  C11  C3   N1   123.06  3.000
 GZ9  N2   C3   N1   118.01  3.000
 GZ9  H4   C5   C10  108.84  3.000
 GZ9  H4   C5   N3   108.32  3.000
 GZ9  C10  C5   N3   111.50  3.000
 GZ9  H4   C5   C6   108.45  3.000
 GZ9  C10  C5   C6   110.66  3.000
 GZ9  N3   C5   C6   108.98  3.000
 GZ9  H6   C6   H5   106.76  3.000
 GZ9  H6   C6   C7   109.28  3.000
 GZ9  H5   C6   C7   110.45  3.000
 GZ9  H6   C6   C5   108.97  3.000
 GZ9  H5   C6   C5   109.73  3.000
 GZ9  C7   C6   C5   111.52  3.000
 GZ9  C3   N1   C2   120.25  3.000
 GZ9  H7   N2   C4   111.76  3.000
 GZ9  H7   N2   C3   116.63  3.000
 GZ9  C4   N2   C3   131.48  3.000
 GZ9  H8   N3   C5   119.47  3.000
 GZ9  H8   N3   C4   116.37  3.000
 GZ9  C5   N3   C4   123.24  3.000
 GZ9  H10  C7   H9   106.40  3.000
 GZ9  H10  C7   C8   109.14  3.000
 GZ9  H9   C7   C8   110.55  3.000
 GZ9  H10  C7   C6   109.28  3.000
 GZ9  H9   C7   C6   109.71  3.000
 GZ9  C8   C7   C6   111.61  3.000
 GZ9  H12  C8   H11  106.52  3.000
 GZ9  H12  C8   C9   110.36  3.000
 GZ9  H11  C8   C9   109.41  3.000
 GZ9  H12  C8   C7   110.19  3.000
 GZ9  H11  C8   C7   109.52  3.000
 GZ9  C9   C8   C7   110.74  3.000
 GZ9  H14  C9   H13  106.39  3.000
 GZ9  H14  C9   C10  109.53  3.000
 GZ9  H13  C9   C10  109.88  3.000
 GZ9  H14  C9   C8   109.17  3.000
 GZ9  H13  C9   C8   110.54  3.000
 GZ9  C10  C9   C8   111.20  3.000
 GZ9  H16  C10  H15  106.87  3.000
 GZ9  H16  C10  C9   109.62  3.000
 GZ9  H15  C10  C9   110.51  3.000
 GZ9  H16  C10  C5   108.41  3.000
 GZ9  H15  C10  C5   109.59  3.000
 GZ9  C9   C10  C5   111.71  3.000
 GZ9  C13  C11  C12  124.64  3.000
 GZ9  C13  C11  C3   116.55  3.000
 GZ9  C12  C11  C3   118.79  3.000
 GZ9  H19  C12  H18  106.94  3.000
 GZ9  H19  C12  H17  107.55  3.000
 GZ9  H18  C12  H17  106.36  3.000
 GZ9  H19  C12  C11  110.45  3.000
 GZ9  H18  C12  C11  113.65  3.000
 GZ9  H17  C12  C11  111.57  3.000
 GZ9  C20  C13  C14  119.42  3.000
 GZ9  C14  C13  C11  120.38  3.000
 GZ9  C20  C13  C11  120.19  3.000
 GZ9  H20  C14  C19  104.38  3.000
 GZ9  H20  C14  O2   111.99  3.000
 GZ9  C19  C14  O2   106.58  3.000
 GZ9  H20  C14  C13  107.11  3.000
 GZ9  C19  C14  C13  112.08  3.000
 GZ9  O2   C14  C13  114.32  3.000
 GZ9  C15  O2   C14  120.86  3.000
 GZ9  H23  C16  H22  108.09  3.000
 GZ9  H23  C16  H21  107.76  3.000
 GZ9  H22  C16  H21  107.26  3.000
 GZ9  H23  C16  C15  110.74  3.000
 GZ9  H22  C16  C15  110.18  3.000
 GZ9  H21  C16  C15  112.63  3.000
 GZ9  H26  C17  H25  107.98  3.000
 GZ9  H26  C17  H24  107.91  3.000
 GZ9  H25  C17  H24  108.41  3.000
 GZ9  H26  C17  C15  110.49  3.000
 GZ9  H25  C17  C15  110.85  3.000
 GZ9  H24  C17  C15  111.10  3.000
 GZ9  H29  C18  H28  106.74  3.000
 GZ9  H29  C18  H27  108.16  3.000
 GZ9  H28  C18  H27  107.81  3.000
 GZ9  H29  C18  C15  113.26  3.000
 GZ9  H28  C18  C15  109.78  3.000
 GZ9  H27  C18  C15  110.87  3.000
 GZ9  O4   C19  O3   124.30  3.000
 GZ9  O3   C19  C14  111.28  3.000
 GZ9  O4   C19  C14  124.38  3.000
 GZ9  H30  O3   C19  110.31  3.000
 GZ9  C21  C20  C13  123.23  3.000
 GZ9  C21  C20  C2   118.75  3.000
 GZ9  C13  C20  C2   118.02  3.000
 GZ9  C29  C21  C22  118.84  3.000
 GZ9  C29  C21  C20  121.78  3.000
 GZ9  C22  C21  C20  119.31  3.000
 GZ9  H31  C22  C23  118.83  3.000
 GZ9  H31  C22  C21  119.60  3.000
 GZ9  C23  C22  C21  121.58  3.000
 GZ9  H32  C23  C24  119.91  3.000
 GZ9  H32  C23  C22  120.66  3.000
 GZ9  C24  C23  C22  119.43  3.000
 GZ9  O5   C24  C28  123.38  3.000
 GZ9  C28  C24  C23  120.48  3.000
 GZ9  O5   C24  C23  116.13  3.000
 GZ9  C27  C28  C29  120.88  3.000
 GZ9  C27  C28  C24  119.67  3.000
 GZ9  C29  C28  C24  119.44  3.000
 GZ9  C30  C29  C28  118.41  3.000
 GZ9  C30  C29  C21  121.41  3.000
 GZ9  C28  C29  C21  120.14  3.000
 GZ9  H35  C30  H34  107.63  3.000
 GZ9  H35  C30  H33  107.65  3.000
 GZ9  H34  C30  H33  106.71  3.000
 GZ9  H35  C30  C29  112.08  3.000
 GZ9  H34  C30  C29  110.80  3.000
 GZ9  H33  C30  C29  111.71  3.000
 GZ9  C25  O5   C24  117.45  3.000
 GZ9  H37  C25  H36  107.88  3.000
 GZ9  H37  C25  C26  111.95  3.000
 GZ9  H36  C25  C26  110.25  3.000
 GZ9  H37  C25  O5   105.89  3.000
 GZ9  H36  C25  O5   109.45  3.000
 GZ9  C26  C25  O5   111.27  3.000
 GZ9  H39  C26  H38  107.10  3.000
 GZ9  H39  C26  C27  110.45  3.000
 GZ9  H38  C26  C27  110.73  3.000
 GZ9  H39  C26  C25  109.66  3.000
 GZ9  H38  C26  C25  109.43  3.000
 GZ9  C27  C26  C25  109.45  3.000
 GZ9  H41  C27  H40  105.87  3.000
 GZ9  H41  C27  C26  109.76  3.000
 GZ9  H40  C27  C26  109.77  3.000
 GZ9  H41  C27  C28  109.74  3.000
 GZ9  H40  C27  C28  110.21  3.000
 GZ9  C26  C27  C28  111.35  3.000
 GZ9  C18  C15  C17  109.57  3.000
 GZ9  C18  C15  C16  111.40  3.000
 GZ9  C17  C15  C16  109.43  3.000
 GZ9  C18  C15  O2   111.37  3.000
 GZ9  C17  C15  O2   103.42  3.000
 GZ9  C16  C15  O2   111.34  3.000
 GZ9  O1   C4   N3   124.62  3.000
 GZ9  O1   C4   N2   118.29  3.000
 GZ9  N3   C4   N2   117.09  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
 GZ9  CONST_01  C11  C3   N1   C2     0.00   0.0  0
 GZ9  CONST_02  C11  C13  C20  C2     0.00   0.0  0
 GZ9  CONST_05  C20  C2   N1   C3     0.00   0.0  0
 GZ9  CONST_06  C20  C13  C11  C3     0.00   0.0  0
 GZ9  CONST_07  C13  C11  C3   N1     0.00   0.0  0
 GZ9  CONST_08  C13  C20  C2   N1     0.00   0.0  0
 GZ9  CONST_09  C21  C20  C2   N1   180.00   0.0  0
 GZ9  CONST_10  C21  C20  C13  C11  180.00   0.0  0
 GZ9  CONST_13  C23  C22  C21  C20  180.00   0.0  0
 GZ9  CONST_14  C28  C29  C21  C20  180.00   0.0  0
 GZ9  CONST_15  C24  C23  C22  C21    0.00   0.0  0
 GZ9  CONST_16  C24  C28  C29  C21    0.00   0.0  0
 GZ9  CONST_17  C28  C24  C23  C22    0.00   0.0  0
 GZ9  CONST_18  C28  C29  C21  C22    0.00   0.0  0
 GZ9  CONST_19  C29  C21  C22  C23    0.00   0.0  0
 GZ9  CONST_20  C29  C28  C24  C23    0.00   0.0  0
 GZ9  CONST_21  C3   N1   C2   C1   180.00   0.0  0
 GZ9  CONST_22  C13  C20  C2   C1   180.00   0.0  0
 GZ9  CONST_23  C21  C20  C2   C1     0.00   0.0  0
 GZ9  CONST_24  N2   C3   N1   C2   180.00   0.0  0
 GZ9  CONST_25  C14  C13  C20  C2   180.00   0.0  0
 GZ9  CONST_26  C14  C13  C11  C3   180.00   0.0  0
 GZ9  CONST_27  C12  C11  C3   N1   180.00   0.0  0
 GZ9  CONST_28  C13  C11  C3   N2   180.00   0.0  0
 GZ9  CONST_29  C20  C13  C11  C12  180.00   0.0  0
 GZ9  CONST_30  C21  C20  C13  C14    0.00   0.0  0
 GZ9  CONST_31  C30  C29  C21  C20    0.00   0.0  0
 GZ9  CONST_32  C30  C29  C21  C22  180.00   0.0  0
 GZ9  CONST_33  C30  C29  C28  C24  180.00   0.0  0
 GZ9  CONST_34  C27  C28  C29  C30    0.00   0.0  0
 GZ9  CONST_35  H31  C22  C21  C20    0.00   0.0  0
 GZ9  CONST_36  H32  C23  C22  C21  180.00   0.0  0
 GZ9  CONST_37  N1   C3   N2   C4     0.00   0.0  0
 GZ9  CONST_38  C11  C3   N2   C4   180.00   0.0  0
 GZ9  CONST_39  H7   N2   C3   N1   180.00   0.0  0
 GZ9  CONST_40  O1   C4   N2   C3   180.00   0.0  0
 GZ9  CONST_41  O1   C4   N3   C5     0.00   0.0  0
 GZ9  CONST_42  N3   C4   N2   C3     0.00   0.0  0
 GZ9  CONST_43  N2   C4   N3   C5   180.00   0.0  0
 GZ9  CONST_44  H8   N3   C4   O1   180.00   0.0  0
 GZ9  CONST_45  H30  O3   C19  C14  180.00   0.0  0
 GZ9  Var_01    C8   C7   C6   C5    55.55  30.0  1
 GZ9  Var_02    C8   C9   C10  C5   -55.82  30.0  1
 GZ9  Var_03    C9   C8   C7   C6   -55.62  30.0  1
 GZ9  Var_04    C10  C9   C8   C7    55.60  30.0  1
 GZ9  Var_05    C26  C25  O5   C24  -44.74  30.0  1
 GZ9  Var_06    C26  C27  C28  C24   15.55  30.0  1
 GZ9  Var_07    C25  C26  C27  C28  -44.86  30.0  1
 GZ9  Var_08    C27  C26  C25  O5    60.57  30.0  1
 GZ9  Var_09    H17  C12  C11  C3    68.92  30.0  2
 GZ9  Var_10    H1   C1   C2   N1    -1.96  30.0  2
 GZ9  Var_11    H33  C30  C29  C21  126.82  30.0  2
 GZ9  Var_12    C16  C15  O2   C14  -68.01  30.0  3
 GZ9  Var_13    H21  C16  C15  O2    65.14  30.0  3
 GZ9  Var_14    H24  C17  C15  O2   -60.58  30.0  3
 GZ9  Var_15    H27  C18  C15  O2    52.94  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
 GZ9  chir_01  C5   C6  N3   C10  negativ
 GZ9  chir_02  C14  O2  C13  C19  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
 GZ9  plan-1  C1   0.020
 GZ9  plan-1  C2   0.020
 GZ9  plan-1  C3   0.020
 GZ9  plan-1  N1   0.020
 GZ9  plan-1  N2   0.020
 GZ9  plan-1  C11  0.020
 GZ9  plan-1  C12  0.020
 GZ9  plan-1  C13  0.020
 GZ9  plan-1  C14  0.020
 GZ9  plan-1  C20  0.020
 GZ9  plan-1  C21  0.020
 GZ9  plan-2  C20  0.020
 GZ9  plan-2  C21  0.020
 GZ9  plan-2  C22  0.020
 GZ9  plan-2  C23  0.020
 GZ9  plan-2  C24  0.020
 GZ9  plan-2  C28  0.020
 GZ9  plan-2  C29  0.020
 GZ9  plan-2  C30  0.020
 GZ9  plan-2  O5   0.020
 GZ9  plan-2  C27  0.020
 GZ9  plan-2  H31  0.020
 GZ9  plan-2  H32  0.020
 GZ9  plan-3  C3   0.020
 GZ9  plan-3  C5   0.020
 GZ9  plan-3  N2   0.020
 GZ9  plan-3  N3   0.020
 GZ9  plan-3  O1   0.020
 GZ9  plan-3  H7   0.020
 GZ9  plan-3  H8   0.020
 GZ9  plan-3  C4   0.020
 GZ9  plan-4  C14  0.020
 GZ9  plan-4  C19  0.020
 GZ9  plan-4  O3   0.020
 GZ9  plan-4  O4   0.020
 GZ9  plan-4  H30  0.020

