# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 00:13:55 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (2~{R})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc3c4CCCCc4nc5cc(Cl)ccc35
#
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
 GZ5  GZ5  (2~{R})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide  ligand  73  37  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GZ5
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
 GZ5  C02  C   CR6   0  -0.055  -8.2600   2.5201   0.3188
 GZ5  C03  C   CR16  0  -0.213  -7.1680   2.7741  -0.5316
 GZ5  C04  C   CR16  0  -0.352  -6.2404   1.7909  -0.7390
 GZ5  C05  C   CR66  0   0.081  -6.3599   0.5257  -0.1200
 GZ5  C06  C   CR66  0   0.163  -7.4539   0.2979   0.7476
 GZ5  C08  C   CR6   0   0.180  -6.7557  -1.8302   1.2303
 GZ5  C09  C   CH2   0  -0.508  -7.0089  -3.0849   2.0242
 GZ5  C10  C   CH2   0  -0.447  -6.3610  -4.3257   1.4312
 GZ5  C11  C   CH2   0  -0.444  -4.9005  -4.0413   1.1259
 GZ5  C12  C   CH2   0  -0.495  -4.7715  -2.9387   0.0846
 GZ5  C13  C   CR6   0  -0.017  -5.6367  -1.7328   0.3621
 GZ5  C14  C   CR6   0   0.340  -5.4339  -0.5404  -0.3106
 GZ5  C16  C   CH2   0  -0.293  -3.0387  -0.1689  -0.5785
 GZ5  C17  C   CH2   0  -0.444  -1.9441  -0.2402  -1.6280
 GZ5  C18  C   CH2   0  -0.420  -0.5560  -0.0406  -1.0331
 GZ5  C19  C   CH2   0  -0.422   0.5416  -0.0555  -2.0887
 GZ5  C20  C   CH2   0  -0.437   1.9420   0.0659  -1.5013
 GZ5  C21  C   CH2   0  -0.261   3.0030   0.0880  -2.5924
 GZ5  C23  C   C     0   0.529   5.3449  -0.6568  -2.3304
 GZ5  C24  C   CH1   0  -0.216   6.6685  -0.3527  -1.6287
 GZ5  C26  C   CH2   0  -0.551   6.8254  -1.3349  -0.4547
 GZ5  C27  C   CR5   0   0.049   7.9821  -1.0021   0.4214
 GZ5  C28  C   CR15  0  -0.087   9.2275  -1.5612   0.4077
 GZ5  C30  C   CR56  0   0.354   9.3175   0.0107   1.9837
 GZ5  C31  C   CR56  0   0.023   8.0179   0.0163   1.4285
 GZ5  C32  C   CR16  0  -0.378   7.0740   0.9278   1.9161
 GZ5  C33  C   CR16  0  -0.270   7.4401   1.7946   2.9276
 GZ5  C34  C   CR16  0  -0.285   8.7379   1.7716   3.4659
 GZ5  C35  C   CR16  0  -0.306   9.6915   0.8836   3.0049
 GZ5  C37  C   CR16  0  -0.257  -8.4106   1.3198   0.9505
 GZ5  N07  N   N     0  -0.481  -7.6246  -0.8629   1.4085
 GZ5  N15  N   NH1   0  -0.675  -4.3513  -0.4041  -1.1829
 GZ5  N22  N   NH1   0  -0.634   4.3453   0.1967  -2.0651
 GZ5  N25  N   NH2   0  -0.772   7.8098  -0.4418  -2.5119
 GZ5  N29  N   NR15  0  -0.688  10.0272  -0.9595   1.3405
 GZ5  O36  O   O     0  -0.507   5.2315  -1.6341  -3.0612
 GZ5  CL   CL  CL    0  -0.124  -9.4272   3.7766   0.5644
 GZ5  H1   H   HCR6  0   0.282  -7.0633   3.7378  -1.0104
 GZ5  H2   H   HCR6  0   0.255  -5.4057   2.0127  -1.3912
 GZ5  H3   H   HCH2  0   0.252  -6.6155  -2.9236   3.0345
 GZ5  H4   H   HCH2  0   0.253  -8.0866  -3.2124   2.1371
 GZ5  H5   H   HCH2  0   0.240  -6.4593  -5.1594   2.1288
 GZ5  H6   H   HCH2  0   0.225  -6.8807  -4.6194   0.5138
 GZ5  H7   H   HCH2  0   0.224  -4.3887  -3.7435   2.0465
 GZ5  H8   H   HCH2  0   0.239  -4.3943  -4.9378   0.7632
 GZ5  H9   H   HCH2  0   0.253  -3.7234  -2.6609  -0.0125
 GZ5  H10  H   HCH2  0   0.247  -5.0577  -3.3313  -0.8978
 GZ5  H11  H   HCH2  0   0.238  -2.8592  -0.9211   0.1903
 GZ5  H12  H   HCH2  0   0.227  -3.0062   0.8036  -0.0694
 GZ5  H13  H   HCH2  0   0.225  -1.9947  -1.2100  -2.1320
 GZ5  H14  H   HCH2  0   0.221  -2.1255   0.5207  -2.3950
 GZ5  H15  H   HCH2  0   0.216  -0.5211   0.9071  -0.4851
 GZ5  H16  H   HCH2  0   0.216  -0.3639  -0.8268  -0.2955
 GZ5  H17  H   HCH2  0   0.216   0.4741  -0.9812  -2.6705
 GZ5  H18  H   HCH2  0   0.216   0.3726   0.7611  -2.7987
 GZ5  H19  H   HCH2  0   0.221   2.0117   0.9782  -0.8993
 GZ5  H20  H   HCH2  0   0.224   2.1336  -0.7712  -0.8234
 GZ5  H21  H   HCH2  0   0.242   2.9486  -0.8236  -3.1858
 GZ5  H22  H   HCH2  0   0.234   2.8136   0.9224  -3.2747
 GZ5  H23  H   HCH1  0   0.252   6.6396   0.6643  -1.2231
 GZ5  H24  H   HCH2  0   0.248   5.9024  -1.3326   0.1338
 GZ5  H25  H   HCH2  0   0.252   6.9313  -2.3458  -0.8580
 GZ5  H26  H   HCR5  0   0.277   9.6134  -2.3591  -0.2074
 GZ5  H27  H   HCR6  0   0.234   6.0693   0.9534   1.5107
 GZ5  H28  H   HCR6  0   0.244   6.7200   2.5037   3.3152
 GZ5  H29  H   HCR6  0   0.247   8.9952   2.4634   4.2577
 GZ5  H30  H   HCR6  0   0.257  10.6908   0.8676   3.4213
 GZ5  H31  H   HCR6  0   0.278  -9.2449   1.1256   1.6114
 GZ5  H32  H   HNH1  0   0.369  -4.5243   0.2999  -1.8869
 GZ5  H33  H   HNH1  0   0.394   4.5456   0.9927  -1.4801
 GZ5  H34  H   HNH2  0   0.340   7.8041  -1.3395  -2.9824
 GZ5  H35  H   HNH2  0   0.350   7.7402   0.2593  -3.2389
 GZ5  H37  H   HNR5  0   0.407  10.9847  -1.2062   1.5250

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
 GZ5  O36  C23  double    1.226  0.020  1.226
 GZ5  C23  C24  single    1.529  0.020  1.529
 GZ5  C23  N22  single    1.341  0.020  1.341
 GZ5  C26  C24  single    1.539  0.020  1.539
 GZ5  C26  C27  single    1.489  0.020  1.489
 GZ5  C24  N25  single    1.446  0.020  1.446
 GZ5  C32  C33  aromatic  1.381  0.020  1.381
 GZ5  C32  C31  aromatic  1.400  0.020  1.400
 GZ5  C11  C12  single    1.522  0.020  1.522
 GZ5  C11  C10  single    1.519  0.020  1.519
 GZ5  C12  C13  single    1.510  0.020  1.510
 GZ5  N22  C21  single    1.446  0.020  1.446
 GZ5  C33  C34  aromatic  1.405  0.020  1.405
 GZ5  C16  N15  single    1.464  0.020  1.464
 GZ5  C16  C17  single    1.518  0.020  1.518
 GZ5  C27  C31  aromatic  1.433  0.020  1.433
 GZ5  C27  C28  aromatic  1.365  0.020  1.365
 GZ5  C31  C30  aromatic  1.413  0.020  1.413
 GZ5  N15  C14  single    1.397  0.020  1.397
 GZ5  C10  C09  single    1.520  0.020  1.520
 GZ5  C17  C18  single    1.523  0.020  1.523
 GZ5  C34  C35  aromatic  1.382  0.020  1.382
 GZ5  C13  C14  aromatic  1.384  0.020  1.384
 GZ5  C13  C08  aromatic  1.420  0.020  1.420
 GZ5  C28  N29  aromatic  1.368  0.020  1.368
 GZ5  C21  C20  single    1.522  0.020  1.522
 GZ5  C14  C05  aromatic  1.425  0.020  1.425
 GZ5  C30  C35  aromatic  1.394  0.020  1.394
 GZ5  C30  N29  aromatic  1.363  0.020  1.363
 GZ5  C18  C19  single    1.523  0.020  1.523
 GZ5  C09  C08  single    1.506  0.020  1.506
 GZ5  C19  C20  single    1.523  0.020  1.523
 GZ5  C08  N07  aromatic  1.312  0.020  1.312
 GZ5  C05  C04  aromatic  1.414  0.020  1.414
 GZ5  C05  C06  aromatic  1.415  0.020  1.415
 GZ5  C04  C03  aromatic  1.368  0.020  1.368
 GZ5  N07  C06  aromatic  1.347  0.020  1.347
 GZ5  C06  C37  aromatic  1.415  0.020  1.415
 GZ5  C03  C02  aromatic  1.407  0.020  1.407
 GZ5  C37  C02  aromatic  1.365  0.020  1.365
 GZ5  C02  CL   single    1.733  0.020  1.733
 GZ5  C03  H1   single    0.930  0.020  1.080
 GZ5  C04  H2   single    0.930  0.020  1.080
 GZ5  C09  H3   single    0.970  0.020  1.090
 GZ5  C09  H4   single    0.970  0.020  1.090
 GZ5  C10  H5   single    0.970  0.020  1.090
 GZ5  C10  H6   single    0.970  0.020  1.090
 GZ5  C11  H7   single    0.970  0.020  1.090
 GZ5  C11  H8   single    0.970  0.020  1.090
 GZ5  C12  H9   single    0.970  0.020  1.090
 GZ5  C12  H10  single    0.970  0.020  1.090
 GZ5  C16  H11  single    0.970  0.020  1.090
 GZ5  C16  H12  single    0.970  0.020  1.090
 GZ5  C17  H13  single    0.970  0.020  1.090
 GZ5  C17  H14  single    0.970  0.020  1.090
 GZ5  C18  H15  single    0.970  0.020  1.090
 GZ5  C18  H16  single    0.970  0.020  1.090
 GZ5  C19  H17  single    0.970  0.020  1.090
 GZ5  C19  H18  single    0.970  0.020  1.090
 GZ5  C20  H19  single    0.970  0.020  1.090
 GZ5  C20  H20  single    0.970  0.020  1.090
 GZ5  C21  H21  single    0.970  0.020  1.090
 GZ5  C21  H22  single    0.970  0.020  1.090
 GZ5  C24  H23  single    0.970  0.020  1.090
 GZ5  C26  H24  single    0.970  0.020  1.090
 GZ5  C26  H25  single    0.970  0.020  1.090
 GZ5  C28  H26  single    0.930  0.020  1.080
 GZ5  C32  H27  single    0.930  0.020  1.080
 GZ5  C33  H28  single    0.930  0.020  1.080
 GZ5  C34  H29  single    0.930  0.020  1.080
 GZ5  C35  H30  single    0.930  0.020  1.080
 GZ5  C37  H31  single    0.930  0.020  1.080
 GZ5  N15  H32  single    0.890  0.020  1.040
 GZ5  N22  H33  single    0.860  0.020  1.020
 GZ5  N25  H34  single    0.890  0.020  1.040
 GZ5  N25  H35  single    0.890  0.020  1.040
 GZ5  N29  H37  single    0.860  0.020  1.020

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
 GZ5  CL   C02  C37  119.86  3.000
 GZ5  CL   C02  C03  118.53  3.000
 GZ5  C37  C02  C03  121.61  3.000
 GZ5  H1   C03  C04  120.53  3.000
 GZ5  H1   C03  C02  120.25  3.000
 GZ5  C04  C03  C02  119.23  3.000
 GZ5  H2   C04  C05  120.84  3.000
 GZ5  H2   C04  C03  117.85  3.000
 GZ5  C05  C04  C03  121.31  3.000
 GZ5  C14  C05  C06  117.65  3.000
 GZ5  C06  C05  C04  118.56  3.000
 GZ5  C14  C05  C04  123.79  3.000
 GZ5  N07  C06  C37  117.81  3.000
 GZ5  C37  C06  C05  119.65  3.000
 GZ5  N07  C06  C05  122.54  3.000
 GZ5  N07  C08  C13  123.66  3.000
 GZ5  N07  C08  C09  115.54  3.000
 GZ5  C13  C08  C09  120.80  3.000
 GZ5  H4   C09  H3   106.04  3.000
 GZ5  H4   C09  C10  111.46  3.000
 GZ5  H3   C09  C10  109.07  3.000
 GZ5  H4   C09  C08  108.54  3.000
 GZ5  H3   C09  C08  107.64  3.000
 GZ5  C10  C09  C08  113.74  3.000
 GZ5  H6   C10  H5   106.74  3.000
 GZ5  H6   C10  C11  109.78  3.000
 GZ5  H5   C10  C11  110.99  3.000
 GZ5  H6   C10  C09  110.09  3.000
 GZ5  H5   C10  C09  109.61  3.000
 GZ5  C11  C10  C09  109.59  3.000
 GZ5  H8   C11  H7   106.62  3.000
 GZ5  H8   C11  C12  109.17  3.000
 GZ5  H7   C11  C12  109.80  3.000
 GZ5  H8   C11  C10  111.03  3.000
 GZ5  H7   C11  C10  109.36  3.000
 GZ5  C12  C11  C10  110.77  3.000
 GZ5  H10  C12  H9   105.24  3.000
 GZ5  H10  C12  C13  107.53  3.000
 GZ5  H9   C12  C13  111.36  3.000
 GZ5  H10  C12  C11  109.37  3.000
 GZ5  H9   C12  C11  109.12  3.000
 GZ5  C13  C12  C11  113.84  3.000
 GZ5  C14  C13  C12  120.98  3.000
 GZ5  C14  C13  C08  118.16  3.000
 GZ5  C12  C13  C08  120.62  3.000
 GZ5  N15  C14  C13  120.08  3.000
 GZ5  C13  C14  C05  118.97  3.000
 GZ5  N15  C14  C05  120.94  3.000
 GZ5  H12  C16  H11  106.20  3.000
 GZ5  H12  C16  N15  111.11  3.000
 GZ5  H11  C16  N15  109.14  3.000
 GZ5  H12  C16  C17  109.92  3.000
 GZ5  H11  C16  C17  109.65  3.000
 GZ5  N15  C16  C17  110.70  3.000
 GZ5  H14  C17  H13  106.58  3.000
 GZ5  H14  C17  C18  109.47  3.000
 GZ5  H13  C17  C18  109.77  3.000
 GZ5  H14  C17  C16  109.39  3.000
 GZ5  H13  C17  C16  109.07  3.000
 GZ5  C18  C17  C16  112.39  3.000
 GZ5  H16  C18  H15  106.18  3.000
 GZ5  H16  C18  C19  109.48  3.000
 GZ5  H15  C18  C19  109.41  3.000
 GZ5  H16  C18  C17  109.20  3.000
 GZ5  H15  C18  C17  109.74  3.000
 GZ5  C19  C18  C17  112.63  3.000
 GZ5  H18  C19  H17  106.04  3.000
 GZ5  H18  C19  C20  109.41  3.000
 GZ5  H17  C19  C20  109.19  3.000
 GZ5  H18  C19  C18  109.32  3.000
 GZ5  H17  C19  C18  109.39  3.000
 GZ5  C20  C19  C18  113.23  3.000
 GZ5  H20  C20  H19  106.60  3.000
 GZ5  H20  C20  C21  109.46  3.000
 GZ5  H19  C20  C21  109.73  3.000
 GZ5  H20  C20  C19  109.81  3.000
 GZ5  H19  C20  C19  109.68  3.000
 GZ5  C21  C20  C19  111.44  3.000
 GZ5  H22  C21  H21  106.84  3.000
 GZ5  H22  C21  N22  109.30  3.000
 GZ5  H21  C21  N22  107.94  3.000
 GZ5  H22  C21  C20  109.72  3.000
 GZ5  H21  C21  C20  110.10  3.000
 GZ5  N22  C21  C20  112.75  3.000
 GZ5  O36  C23  N22  123.82  3.000
 GZ5  N22  C23  C24  115.34  3.000
 GZ5  O36  C23  C24  120.83  3.000
 GZ5  H23  C24  N25  107.71  3.000
 GZ5  H23  C24  C26  108.23  3.000
 GZ5  N25  C24  C26  110.26  3.000
 GZ5  H23  C24  C23  109.38  3.000
 GZ5  N25  C24  C23  113.01  3.000
 GZ5  C26  C24  C23  108.15  3.000
 GZ5  H25  C26  H24  106.37  3.000
 GZ5  H25  C26  C27  110.39  3.000
 GZ5  H24  C26  C27  109.78  3.000
 GZ5  H25  C26  C24  108.57  3.000
 GZ5  H24  C26  C24  108.83  3.000
 GZ5  C27  C26  C24  112.68  3.000
 GZ5  C31  C27  C28  105.98  3.000
 GZ5  C28  C27  C26  127.69  3.000
 GZ5  C31  C27  C26  126.30  3.000
 GZ5  H26  C28  N29  120.33  3.000
 GZ5  H26  C28  C27  129.41  3.000
 GZ5  N29  C28  C27  110.26  3.000
 GZ5  N29  C30  C35  130.65  3.000
 GZ5  N29  C30  C31  107.22  3.000
 GZ5  C35  C30  C31  122.13  3.000
 GZ5  C32  C31  C30  119.06  3.000
 GZ5  C30  C31  C27  107.24  3.000
 GZ5  C32  C31  C27  133.70  3.000
 GZ5  H27  C32  C33  120.32  3.000
 GZ5  H27  C32  C31  120.67  3.000
 GZ5  C33  C32  C31  119.01  3.000
 GZ5  H28  C33  C34  119.21  3.000
 GZ5  H28  C33  C32  119.80  3.000
 GZ5  C34  C33  C32  120.99  3.000
 GZ5  H29  C34  C35  119.38  3.000
 GZ5  H29  C34  C33  119.29  3.000
 GZ5  C35  C34  C33  121.33  3.000
 GZ5  H30  C35  C34  121.20  3.000
 GZ5  H30  C35  C30  121.32  3.000
 GZ5  C34  C35  C30  117.48  3.000
 GZ5  H31  C37  C06  118.65  3.000
 GZ5  H31  C37  C02  121.72  3.000
 GZ5  C06  C37  C02  119.63  3.000
 GZ5  C08  N07  C06  119.00  3.000
 GZ5  H32  N15  C16  109.22  3.000
 GZ5  H32  N15  C14  111.74  3.000
 GZ5  C16  N15  C14  116.92  3.000
 GZ5  H33  N22  C23  117.99  3.000
 GZ5  H33  N22  C21  117.09  3.000
 GZ5  C23  N22  C21  124.88  3.000
 GZ5  H35  N25  H34  106.24  3.000
 GZ5  H35  N25  C24  109.98  3.000
 GZ5  H34  N25  C24  109.49  3.000
 GZ5  H37  N29  C30  125.70  3.000
 GZ5  H37  N29  C28  125.01  3.000
 GZ5  C30  N29  C28  109.29  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
 GZ5  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 GZ5  CONST_02  C05  C06  C37  C02     0.00   0.0  0
 GZ5  CONST_03  N07  C06  C37  C02   180.00   0.0  0
 GZ5  CONST_04  C14  C05  C04  C03   180.00   0.0  0
 GZ5  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 GZ5  CONST_06  C06  C37  C02  C03     0.00   0.0  0
 GZ5  CONST_07  C13  C14  C05  C04   180.00   0.0  0
 GZ5  CONST_08  N07  C06  C05  C04   180.00   0.0  0
 GZ5  CONST_09  C37  C06  C05  C04     0.00   0.0  0
 GZ5  CONST_10  C37  C02  C03  C04     0.00   0.0  0
 GZ5  CONST_11  C08  C13  C14  C05     0.00   0.0  0
 GZ5  CONST_12  C08  N07  C06  C05     0.00   0.0  0
 GZ5  CONST_13  C13  C14  C05  C06     0.00   0.0  0
 GZ5  CONST_14  C13  C08  N07  C06     0.00   0.0  0
 GZ5  CONST_15  C37  C06  N07  C08   180.00   0.0  0
 GZ5  CONST_16  N07  C08  C13  C14     0.00   0.0  0
 GZ5  CONST_17  N07  C06  C05  C14     0.00   0.0  0
 GZ5  CONST_18  C37  C06  C05  C14   180.00   0.0  0
 GZ5  CONST_19  C33  C32  C31  C27   180.00   0.0  0
 GZ5  CONST_20  C35  C30  C31  C27   180.00   0.0  0
 GZ5  CONST_21  N29  C30  C31  C27     0.00   0.0  0
 GZ5  CONST_22  C30  N29  C28  C27     0.00   0.0  0
 GZ5  CONST_23  C32  C31  C27  C28   180.00   0.0  0
 GZ5  CONST_24  C30  C31  C27  C28     0.00   0.0  0
 GZ5  CONST_25  C31  C30  N29  C28     0.00   0.0  0
 GZ5  CONST_26  C35  C30  N29  C28   180.00   0.0  0
 GZ5  CONST_27  C33  C32  C31  C30     0.00   0.0  0
 GZ5  CONST_28  C33  C34  C35  C30     0.00   0.0  0
 GZ5  CONST_29  C34  C33  C32  C31     0.00   0.0  0
 GZ5  CONST_30  N29  C28  C27  C31     0.00   0.0  0
 GZ5  CONST_31  C34  C35  C30  C31     0.00   0.0  0
 GZ5  CONST_32  C35  C34  C33  C32     0.00   0.0  0
 GZ5  CONST_33  C35  C30  C31  C32     0.00   0.0  0
 GZ5  CONST_34  N29  C30  C31  C32   180.00   0.0  0
 GZ5  CONST_35  N29  C30  C35  C34   180.00   0.0  0
 GZ5  CONST_36  N15  C14  C05  C04     0.00   0.0  0
 GZ5  CONST_37  CL   C02  C03  C04   180.00   0.0  0
 GZ5  CONST_38  N15  C14  C05  C06   180.00   0.0  0
 GZ5  CONST_39  CL   C02  C37  C06   180.00   0.0  0
 GZ5  CONST_40  N15  C14  C13  C08   180.00   0.0  0
 GZ5  CONST_41  N15  C14  C13  C12     0.00   0.0  0
 GZ5  CONST_42  C32  C31  C27  C26     0.00   0.0  0
 GZ5  CONST_43  C30  C31  C27  C26   180.00   0.0  0
 GZ5  CONST_44  N29  C28  C27  C26   180.00   0.0  0
 GZ5  CONST_45  H2   C04  C03  C02   180.00   0.0  0
 GZ5  CONST_46  H31  C37  C02  C03   180.00   0.0  0
 GZ5  CONST_47  H1   C03  C04  C05   180.00   0.0  0
 GZ5  CONST_48  H27  C32  C31  C27     0.00   0.0  0
 GZ5  CONST_49  H37  N29  C28  C27   180.00   0.0  0
 GZ5  CONST_50  H29  C34  C35  C30   180.00   0.0  0
 GZ5  CONST_51  H26  C28  N29  C30   180.00   0.0  0
 GZ5  CONST_52  H28  C33  C32  C31   180.00   0.0  0
 GZ5  CONST_53  H30  C35  C30  C31   180.00   0.0  0
 GZ5  CONST_57  O36  C23  N22  C21     0.00   0.0  0
 GZ5  CONST_58  C24  C23  N22  C21   180.00   0.0  0
 GZ5  CONST_59  H33  N22  C23  C24     0.00   0.0  0
 GZ5  Var_01    C11  C12  C13  C08   -19.77  30.0  1
 GZ5  Var_02    C11  C10  C09  C08    49.63  30.0  1
 GZ5  Var_03    C12  C11  C10  C09   -62.47  30.0  1
 GZ5  Var_04    C13  C12  C11  C10    47.14  30.0  1
 GZ5  Var_05    C13  C08  C09  C10   -22.83  30.0  1
 GZ5  Var_06    C31  C27  C26  C24    78.90  30.0  2
 GZ5  Var_07    C17  C16  N15  C14   171.93  30.0  1
 GZ5  Var_08    C19  C18  C17  C16  -177.71  30.0  3
 GZ5  Var_09    C20  C19  C18  C17  -176.82  30.0  3
 GZ5  Var_10    N15  C16  C17  C18  -178.35  30.0  1
 GZ5  Var_11    C21  C20  C19  C18  -178.32  30.0  3
 GZ5  Var_12    N22  C21  C20  C19  -179.74  30.0  1
 GZ5  Var_13    C23  N22  C21  C20   124.73  30.0  2

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
 GZ5  chir_01  C24  C23  C26  N25  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
 GZ5  plan-1  C26  0.020
 GZ5  plan-1  C27  0.020
 GZ5  plan-1  C28  0.020
 GZ5  plan-1  C30  0.020
 GZ5  plan-1  C31  0.020
 GZ5  plan-1  C32  0.020
 GZ5  plan-1  C33  0.020
 GZ5  plan-1  C34  0.020
 GZ5  plan-1  C35  0.020
 GZ5  plan-1  N29  0.020
 GZ5  plan-1  H26  0.020
 GZ5  plan-1  H27  0.020
 GZ5  plan-1  H28  0.020
 GZ5  plan-1  H29  0.020
 GZ5  plan-1  H30  0.020
 GZ5  plan-1  H37  0.020
 GZ5  plan-2  C02  0.020
 GZ5  plan-2  C03  0.020
 GZ5  plan-2  C04  0.020
 GZ5  plan-2  C05  0.020
 GZ5  plan-2  C06  0.020
 GZ5  plan-2  C08  0.020
 GZ5  plan-2  C09  0.020
 GZ5  plan-2  C12  0.020
 GZ5  plan-2  C13  0.020
 GZ5  plan-2  C14  0.020
 GZ5  plan-2  C37  0.020
 GZ5  plan-2  N07  0.020
 GZ5  plan-2  N15  0.020
 GZ5  plan-2  CL   0.020
 GZ5  plan-2  H1   0.020
 GZ5  plan-2  H2   0.020
 GZ5  plan-2  H31  0.020
 GZ5  plan-3  C21  0.020
 GZ5  plan-3  C23  0.020
 GZ5  plan-3  C24  0.020
 GZ5  plan-3  N22  0.020
 GZ5  plan-3  O36  0.020
 GZ5  plan-3  H33  0.020
 GZ5  plan-4  C14  0.020
 GZ5  plan-4  C16  0.020
 GZ5  plan-4  N15  0.020
 GZ5  plan-4  H32  0.020

