# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 04:06:53 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: N~2~-{[(1S)-6-methoxy-3-oxo-2,3-dihydro-1H-inden-1-yl]acetyl}-N-{(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-L-threoninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2C(=O)C[C@@H](CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccc(C)cc4)c2c1
#
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
 LZT  LZT  N~2~-{[(1S)-6-methoxy-3-oxo-2,3-dihydro-1H-inden-1-yl]acetyl}-N-{(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-L-threoninamide  ligand  82  43  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LZT
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
 LZT  C1    C  CR56  0   0.166    6.4401   0.0484  -1.0652
 LZT  C2    C  CR16  0  -0.420    6.5326  -0.3522  -2.3816
 LZT  C3    C  CR6   0   0.420    7.6978  -0.0554  -3.0961
 LZT  O4    O  O2    0  -0.462    7.7262  -0.4766  -4.3650
 LZT  C5    C  CH3   0  -0.441    8.8822  -0.2386  -5.1490
 LZT  C6    C  CR16  0  -0.391    8.7533   0.6432  -2.4859
 LZT  C7    C  CR16  0  -0.251    8.6461   1.0353  -1.1652
 LZT  C8    C  CR56  0  -0.073    7.4878   0.7337  -0.4586
 LZT  C9    C  CR5   0   0.340    7.1561   1.0298   0.9335
 LZT  O10   O  O     0  -0.411    7.8495   1.6167   1.7371
 LZT  C11   C  CH2   0  -0.586    5.7735   0.4608   1.2031
 LZT  C12   C  CR15  0  -0.314    5.2863  -0.1606  -0.1183
 LZT  C13   C  CH2   0  -0.577    4.0009   0.4819  -0.6424
 LZT  C15   C  CR6   0   0.085   -8.5192   0.1546  -2.8971
 LZT  C16   C  CR16  0  -0.281   -8.0002  -0.1679  -1.6421
 LZT  C17   C  CR16  0  -0.276   -6.7896   0.3502  -1.2120
 LZT  C18   C  CR6   0   0.075   -6.0530   1.2093  -2.0259
 LZT  C19   C  CR16  0  -0.296   -6.5617   1.5269  -3.2781
 LZT  C20   C  CR16  0  -0.288   -7.7785   1.0089  -3.7065
 LZT  C21   C  CH2   0  -0.338   -4.7451   1.7943  -1.5605
 LZT  C23   C  C     0   0.554   -3.1971   0.8995   0.1345
 LZT  O24   O  O     0  -0.482   -3.2315   1.8845   0.8528
 LZT  C25   C  CH1   0  -0.198   -2.4265  -0.3568   0.5441
 LZT  C26   C  CH2   0  -0.457   -3.3139  -1.2235   1.4366
 LZT  C28   C  CH2   0  -0.513   -2.6579  -2.5521   1.8208
 LZT  C29   C  C     0   0.580   -0.1988   0.5997   0.5869
 LZT  O30   O  O     0  -0.476   -0.1861   0.7577  -0.6204
 LZT  C31   C  CH1   0  -0.229    0.9457   1.0591   1.4936
 LZT  N32   N  NH1   0  -0.631    2.1514   1.2249   0.7326
 LZT  C33   C  CH1   0   0.030    0.5741   2.3609   2.2090
 LZT  O34   O  OH1   0  -0.662    0.3724   3.3301   1.2064
 LZT  C35   C  CH3   0  -0.692    1.6342   2.7774   3.2164
 LZT  C36   C  CR6   0   0.134   -3.5942  -3.4073   2.6275
 LZT  C37   C  CR16  0  -0.311   -3.6203  -3.3216   4.0177
 LZT  C38   C  CR16  0  -0.309   -4.4879  -4.2703   1.9969
 LZT  C39   C  CR16  0  -0.240   -4.5159  -4.0799   4.7610
 LZT  C40   C  CR16  0  -0.273   -5.4017  -4.9377   4.1216
 LZT  C41   C  CR16  0  -0.239   -5.3845  -5.0313   2.7355
 LZT  C42   C  C     0   0.565    2.8295   0.1660   0.2605
 LZT  O43   O  O     0  -0.496    2.5378  -0.9842   0.5568
 LZT  H2    H  HCR6  0   0.263    5.7313  -0.8938  -2.8702
 LZT  H5    H  HCH3  0   0.265    8.6803  -0.6671  -6.1270
 LZT  H5A   H  HCH3  0   0.235    9.0818   0.8287  -5.2660
 LZT  H5B   H  HCH3  0   0.236    9.7654  -0.7229  -4.7268
 LZT  H6    H  HCR6  0   0.288    9.6541   0.8801  -3.0350
 LZT  H7    H  HCR6  0   0.268    9.4610   1.5694  -0.6930
 LZT  H11   H  HCH2  0   0.293    5.8346  -0.2751   2.0075
 LZT  H11A  H  HCH2  0   0.275    5.1186   1.2593   1.5637
 LZT  H12   H  HCR5  0   0.286    5.1100  -1.2321   0.0038
 LZT  H13   H  HCH2  0   0.266    4.1449   1.5589  -0.7559
 LZT  H13A  H  HCH2  0   0.285    3.7635   0.0856  -1.6333
 LZT  H14   H  HCH3  0   0.248  -10.6676   0.1027  -2.8347
 LZT  H14A  H  HCH3  0   0.243   -9.9892  -0.2610  -4.4160
 LZT  H14B  H  HCH3  0   0.244   -9.9268  -1.4603  -3.1257
 LZT  H17   H  HCR6  0   0.247   -6.4137   0.0769  -0.2326
 LZT  H19   H  HCR6  0   0.251   -6.0015   2.1834  -3.9337
 LZT  H20   H  HCR6  0   0.247   -8.1487   1.2704  -4.6909
 LZT  H21   H  HCH2  0   0.260   -4.2624   2.3202  -2.3888
 LZT  H21A  H  HCH2  0   0.267   -4.9150   2.5337  -0.7773
 LZT  H25   H  HCH1  0   0.274   -2.1638  -0.9339  -0.3478
 LZT  H26   H  HCH2  0   0.253   -3.5898  -0.6669   2.3376
 LZT  H26A  H  HCH2  0   0.263   -4.2438  -1.4275   0.9001
 LZT  H28   H  HCH2  0   0.251   -2.3603  -3.0783   0.9100
 LZT  H28A  H  HCH2  0   0.251   -1.7440  -2.3677   2.3895
 LZT  H31   H  HCH1  0   0.293    1.1079   0.2980   2.2616
 LZT  HN32  H  HNH1  0   0.401    2.3489   2.1388   0.3559
 LZT  H33   H  HCH1  0   0.228   -0.3584   2.1695   2.7570
 LZT  HO34  H  HOH1  0   0.458    0.1954   4.1758   1.6301
 LZT  H35   H  HCH3  0   0.244    1.3358   3.6998   3.7173
 LZT  H35A  H  HCH3  0   0.236    1.7570   2.0128   3.9837
 LZT  H35B  H  HCH3  0   0.234    2.6024   2.9467   2.7443
 LZT  H37   H  HCR6  0   0.246   -2.9295  -2.6576   4.5248
 LZT  H38   H  HCR6  0   0.247   -4.4793  -4.3507   0.9157
 LZT  H39   H  HCR6  0   0.254   -4.5198  -4.0019   5.8408
 LZT  H40   H  HCR6  0   0.254   -6.0987  -5.5302   4.7000
 LZT  H41   H  HCR6  0   0.253   -6.0683  -5.6992   2.2273
 LZT  N27   N  NH1   0  -0.641   -1.2143   0.0010   1.2312
 LZT  N22   N  NH1   0  -0.629   -3.8624   0.7841  -1.0246
 LZT  H16   H  HCR6  0   0.247   -8.5516  -0.8377  -0.9922
 LZT  C14   C  CH3   0  -0.724   -9.8415  -0.3959  -3.3454
 LZT  HN22  H  HNH1  0   0.403   -3.7102  -0.0371  -1.5894
 LZT  HN27  H  HNH1  0   0.404   -1.2083  -0.0310   2.2389

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
 LZT  C12  C1    single    1.507  0.020  1.507
 LZT  C8   C1    aromatic  1.391  0.020  1.391
 LZT  C1   C2    aromatic  1.379  0.020  1.379
 LZT  C2   C3    aromatic  1.399  0.020  1.399
 LZT  C2   H2    single    0.930  0.020  1.080
 LZT  C6   C3    aromatic  1.405  0.020  1.405
 LZT  C3   O4    single    1.337  0.020  1.337
 LZT  O4   C5    single    1.417  0.020  1.417
 LZT  C5   H5    single    0.970  0.020  1.090
 LZT  C5   H5A   single    0.970  0.020  1.090
 LZT  C5   H5B   single    0.970  0.020  1.090
 LZT  C7   C6    aromatic  1.382  0.020  1.382
 LZT  C6   H6    single    0.930  0.020  1.080
 LZT  C8   C7    aromatic  1.390  0.020  1.390
 LZT  C7   H7    single    0.930  0.020  1.080
 LZT  C9   C8    single    1.461  0.020  1.461
 LZT  O10  C9    double    1.213  0.020  1.213
 LZT  C11  C9    single    1.519  0.020  1.519
 LZT  C11  C12   single    1.539  0.020  1.539
 LZT  C11  H11   single    0.970  0.020  1.090
 LZT  C11  H11A  single    0.970  0.020  1.090
 LZT  C12  C13   single    1.530  0.020  1.530
 LZT  C12  H12   single    0.970  0.020  1.090
 LZT  C42  C13   single    1.512  0.020  1.512
 LZT  C13  H13   single    0.970  0.020  1.090
 LZT  C13  H13A  single    0.970  0.020  1.090
 LZT  C14  C15   single    1.501  0.020  1.501
 LZT  C14  H14   single    0.970  0.020  1.090
 LZT  C14  H14A  single    0.970  0.020  1.090
 LZT  C14  H14B  single    0.970  0.020  1.090
 LZT  C20  C15   aromatic  1.391  0.020  1.391
 LZT  C15  C16   aromatic  1.396  0.020  1.396
 LZT  C16  C17   aromatic  1.385  0.020  1.385
 LZT  C16  H16   single    0.930  0.020  1.080
 LZT  C18  C17   aromatic  1.394  0.020  1.394
 LZT  C17  H17   single    0.930  0.020  1.080
 LZT  C19  C18   aromatic  1.388  0.020  1.388
 LZT  C18  C21   single    1.506  0.020  1.506
 LZT  C20  C19   aromatic  1.390  0.020  1.390
 LZT  C19  H19   single    0.930  0.020  1.080
 LZT  C20  H20   single    0.930  0.020  1.080
 LZT  C21  N22   single    1.445  0.020  1.445
 LZT  C21  H21   single    0.970  0.020  1.090
 LZT  C21  H21A  single    0.970  0.020  1.090
 LZT  N22  C23   single    1.341  0.020  1.341
 LZT  N22  HN22  single    0.860  0.020  1.020
 LZT  C23  O24   double    1.220  0.020  1.220
 LZT  C23  C25   single    1.530  0.020  1.530
 LZT  C25  C26   single    1.528  0.020  1.528
 LZT  C25  N27   single    1.439  0.020  1.439
 LZT  C25  H25   single    0.970  0.020  1.090
 LZT  C26  C28   single    1.531  0.020  1.531
 LZT  C26  H26   single    0.970  0.020  1.090
 LZT  C26  H26A  single    0.970  0.020  1.090
 LZT  N27  C29   single    1.343  0.020  1.343
 LZT  N27  HN27  single    0.860  0.020  1.020
 LZT  C36  C28   single    1.503  0.020  1.503
 LZT  C28  H28   single    0.970  0.020  1.090
 LZT  C28  H28A  single    0.970  0.020  1.090
 LZT  O30  C29   double    1.218  0.020  1.218
 LZT  C29  C31   single    1.531  0.020  1.531
 LZT  C33  C31   single    1.531  0.020  1.531
 LZT  C31  N32   single    1.435  0.020  1.435
 LZT  C31  H31   single    0.970  0.020  1.090
 LZT  N32  C42   single    1.343  0.020  1.343
 LZT  N32  HN32  single    0.860  0.020  1.020
 LZT  C35  C33   single    1.521  0.020  1.521
 LZT  C33  O34   single    1.409  0.020  1.409
 LZT  C33  H33   single    0.970  0.020  1.090
 LZT  O34  HO34  single    0.850  0.020  0.980
 LZT  C35  H35   single    0.970  0.020  1.090
 LZT  C35  H35A  single    0.970  0.020  1.090
 LZT  C35  H35B  single    0.970  0.020  1.090
 LZT  C37  C36   aromatic  1.393  0.020  1.393
 LZT  C36  C38   aromatic  1.393  0.020  1.393
 LZT  C39  C37   aromatic  1.389  0.020  1.389
 LZT  C37  H37   single    0.930  0.020  1.080
 LZT  C41  C38   aromatic  1.389  0.020  1.389
 LZT  C38  H38   single    0.930  0.020  1.080
 LZT  C39  C40   aromatic  1.389  0.020  1.389
 LZT  C39  H39   single    0.930  0.020  1.080
 LZT  C40  C41   aromatic  1.389  0.020  1.389
 LZT  C40  H40   single    0.930  0.020  1.080
 LZT  C41  H41   single    0.930  0.020  1.080
 LZT  O43  C42   double    1.223  0.020  1.223

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
 LZT  C12   C1   C8    111.77  3.000
 LZT  C8    C1   C2    120.59  3.000
 LZT  C12   C1   C2    127.64  3.000
 LZT  H2    C2   C3    119.46  3.000
 LZT  H2    C2   C1    121.74  3.000
 LZT  C3    C2   C1    118.81  3.000
 LZT  C6    C3   O4    123.56  3.000
 LZT  O4    C3   C2    115.82  3.000
 LZT  C6    C3   C2    120.62  3.000
 LZT  C5    O4   C3    119.30  3.000
 LZT  H5B   C5   H5A   109.09  3.000
 LZT  H5B   C5   H5    108.86  3.000
 LZT  H5A   C5   H5    108.84  3.000
 LZT  H5B   C5   O4    111.80  3.000
 LZT  H5A   C5   O4    111.87  3.000
 LZT  H5    C5   O4    106.27  3.000
 LZT  H6    C6   C7    119.19  3.000
 LZT  H6    C6   C3    120.94  3.000
 LZT  C7    C6   C3    119.86  3.000
 LZT  H7    C7   C8    120.83  3.000
 LZT  H7    C7   C6    119.90  3.000
 LZT  C8    C7   C6    119.27  3.000
 LZT  C9    C8   C7    129.01  3.000
 LZT  C9    C8   C1    110.13  3.000
 LZT  C7    C8   C1    120.85  3.000
 LZT  C11   C9   O10   125.73  3.000
 LZT  C11   C9   C8    107.44  3.000
 LZT  O10   C9   C8    126.83  3.000
 LZT  H11A  C11  H11   106.42  3.000
 LZT  H11A  C11  C12   112.84  3.000
 LZT  H11   C11  C12   112.21  3.000
 LZT  H11A  C11  C9    109.27  3.000
 LZT  H11   C11  C9    109.40  3.000
 LZT  C12   C11  C9    106.67  3.000
 LZT  H12   C12  C13   108.33  3.000
 LZT  H12   C12  C11   110.55  3.000
 LZT  C13   C12  C11   112.98  3.000
 LZT  H12   C12  C1    109.25  3.000
 LZT  C13   C12  C1    111.70  3.000
 LZT  C11   C12  C1    103.95  3.000
 LZT  H13A  C13  H13   106.96  3.000
 LZT  H13A  C13  C42   107.29  3.000
 LZT  H13   C13  C42   111.72  3.000
 LZT  H13A  C13  C12   109.92  3.000
 LZT  H13   C13  C12   109.81  3.000
 LZT  C42   C13  C12   111.01  3.000
 LZT  C20   C15  C16   117.86  3.000
 LZT  C16   C15  C14   120.76  3.000
 LZT  C20   C15  C14   121.39  3.000
 LZT  H16   C16  C17   119.31  3.000
 LZT  H16   C16  C15   119.52  3.000
 LZT  C17   C16  C15   121.18  3.000
 LZT  H17   C17  C18   119.98  3.000
 LZT  H17   C17  C16   119.29  3.000
 LZT  C18   C17  C16   120.73  3.000
 LZT  C21   C18  C19   120.53  3.000
 LZT  C21   C18  C17   121.18  3.000
 LZT  C19   C18  C17   118.29  3.000
 LZT  H19   C19  C20   119.45  3.000
 LZT  H19   C19  C18   119.65  3.000
 LZT  C20   C19  C18   120.90  3.000
 LZT  H20   C20  C19   119.28  3.000
 LZT  H20   C20  C15   119.67  3.000
 LZT  C19   C20  C15   121.05  3.000
 LZT  H21A  C21  H21   106.66  3.000
 LZT  H21A  C21  N22   107.64  3.000
 LZT  H21   C21  N22   110.34  3.000
 LZT  H21A  C21  C18   110.48  3.000
 LZT  H21   C21  C18   109.63  3.000
 LZT  N22   C21  C18   111.94  3.000
 LZT  C25   C23  O24   121.32  3.000
 LZT  C25   C23  N22   114.24  3.000
 LZT  O24   C23  N22   124.36  3.000
 LZT  H25   C25  N27   108.55  3.000
 LZT  H25   C25  C26   108.44  3.000
 LZT  N27   C25  C26   110.58  3.000
 LZT  H25   C25  C23   109.62  3.000
 LZT  N27   C25  C23   110.37  3.000
 LZT  C26   C25  C23   109.25  3.000
 LZT  H26A  C26  H26   106.54  3.000
 LZT  H26A  C26  C28   109.01  3.000
 LZT  H26   C26  C28   110.04  3.000
 LZT  H26A  C26  C25   108.26  3.000
 LZT  H26   C26  C25   109.81  3.000
 LZT  C28   C26  C25   112.95  3.000
 LZT  H28A  C28  H28   106.70  3.000
 LZT  H28A  C28  C36   109.75  3.000
 LZT  H28   C28  C36   110.05  3.000
 LZT  H28A  C28  C26   110.05  3.000
 LZT  H28   C28  C26   108.99  3.000
 LZT  C36   C28  C26   111.20  3.000
 LZT  C31   C29  O30   122.72  3.000
 LZT  C31   C29  N27   114.51  3.000
 LZT  O30   C29  N27   122.77  3.000
 LZT  H31   C31  C33   107.43  3.000
 LZT  H31   C31  N32   109.16  3.000
 LZT  C33   C31  N32   110.70  3.000
 LZT  H31   C31  C29   108.55  3.000
 LZT  N32   C31  C29   110.41  3.000
 LZT  C33   C31  C29   110.51  3.000
 LZT  HN32  N32  C42   118.99  3.000
 LZT  HN32  N32  C31   117.86  3.000
 LZT  C42   N32  C31   121.29  3.000
 LZT  H33   C33  C35   108.00  3.000
 LZT  H33   C33  O34   110.70  3.000
 LZT  C35   C33  O34   112.50  3.000
 LZT  H33   C33  C31   106.92  3.000
 LZT  O34   C33  C31   106.68  3.000
 LZT  C35   C33  C31   111.91  3.000
 LZT  HO34  O34  C33   108.51  3.000
 LZT  H35B  C35  H35A  108.28  3.000
 LZT  H35B  C35  H35   108.08  3.000
 LZT  H35A  C35  H35   107.49  3.000
 LZT  H35B  C35  C33   112.01  3.000
 LZT  H35A  C35  C33   110.66  3.000
 LZT  H35   C35  C33   110.18  3.000
 LZT  C38   C36  C37   118.54  3.000
 LZT  C38   C36  C28   120.60  3.000
 LZT  C37   C36  C28   120.82  3.000
 LZT  H37   C37  C39   119.66  3.000
 LZT  H37   C37  C36   119.51  3.000
 LZT  C39   C37  C36   120.83  3.000
 LZT  H38   C38  C41   119.66  3.000
 LZT  H38   C38  C36   119.49  3.000
 LZT  C41   C38  C36   120.85  3.000
 LZT  H39   C39  C40   120.09  3.000
 LZT  H39   C39  C37   119.78  3.000
 LZT  C40   C39  C37   120.13  3.000
 LZT  H40   C40  C41   120.28  3.000
 LZT  H40   C40  C39   120.18  3.000
 LZT  C41   C40  C39   119.53  3.000
 LZT  H41   C41  C40   120.13  3.000
 LZT  H41   C41  C38   119.75  3.000
 LZT  C40   C41  C38   120.11  3.000
 LZT  O43   C42  N32   122.40  3.000
 LZT  O43   C42  C13   121.72  3.000
 LZT  N32   C42  C13   115.86  3.000
 LZT  HN27  N27  C29   119.28  3.000
 LZT  HN27  N27  C25   118.32  3.000
 LZT  C29   N27  C25   121.25  3.000
 LZT  HN22  N22  C23   118.64  3.000
 LZT  HN22  N22  C21   117.00  3.000
 LZT  C23   N22  C21   124.29  3.000
 LZT  H14B  C14  H14A  107.96  3.000
 LZT  H14B  C14  H14   107.01  3.000
 LZT  H14A  C14  H14   107.50  3.000
 LZT  H14B  C14  C15   111.52  3.000
 LZT  H14A  C14  C15   111.57  3.000
 LZT  H14   C14  C15   111.07  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
 LZT  CONST_01  C6    C7   C8   C1      0.00   0.0  0
 LZT  CONST_02  C6    C3   C2   C1      0.00   0.0  0
 LZT  CONST_03  C7    C8   C1   C2      0.00   0.0  0
 LZT  CONST_04  C7    C6   C3   C2      0.00   0.0  0
 LZT  CONST_05  C8    C1   C2   C3      0.00   0.0  0
 LZT  CONST_06  C8    C7   C6   C3      0.00   0.0  0
 LZT  CONST_07  C18   C19  C20  C15     0.00   0.0  0
 LZT  CONST_08  C18   C17  C16  C15     0.00   0.0  0
 LZT  CONST_09  C19   C20  C15  C16     0.00   0.0  0
 LZT  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 LZT  CONST_11  C20   C15  C16  C17     0.00   0.0  0
 LZT  CONST_12  C20   C19  C18  C17     0.00   0.0  0
 LZT  CONST_13  C40   C39  C37  C36     0.00   0.0  0
 LZT  CONST_14  C40   C41  C38  C36     0.00   0.0  0
 LZT  CONST_15  C41   C38  C36  C37     0.00   0.0  0
 LZT  CONST_16  C41   C40  C39  C37     0.00   0.0  0
 LZT  CONST_17  C39   C37  C36  C38     0.00   0.0  0
 LZT  CONST_18  C39   C40  C41  C38     0.00   0.0  0
 LZT  CONST_19  O4    C3   C2   C1    180.00   0.0  0
 LZT  CONST_20  C7    C6   C3   O4    180.00   0.0  0
 LZT  CONST_21  C19   C20  C15  C14   180.00   0.0  0
 LZT  CONST_22  C17   C16  C15  C14   180.00   0.0  0
 LZT  CONST_23  C21   C18  C17  C16   180.00   0.0  0
 LZT  CONST_24  C21   C18  C19  C20   180.00   0.0  0
 LZT  CONST_25  C39   C37  C36  C28   180.00   0.0  0
 LZT  CONST_26  C41   C38  C36  C28   180.00   0.0  0
 LZT  CONST_27  H7    C7   C8   C1    180.00   0.0  0
 LZT  CONST_28  H6    C6   C3   C2    180.00   0.0  0
 LZT  CONST_29  H2    C2   C3   C6    180.00   0.0  0
 LZT  CONST_30  H19   C19  C20  C15   180.00   0.0  0
 LZT  CONST_31  H17   C17  C16  C15   180.00   0.0  0
 LZT  CONST_32  H20   C20  C15  C16   180.00   0.0  0
 LZT  CONST_33  H16   C16  C17  C18   180.00   0.0  0
 LZT  CONST_34  H39   C39  C37  C36   180.00   0.0  0
 LZT  CONST_35  H41   C41  C38  C36   180.00   0.0  0
 LZT  CONST_36  H38   C38  C36  C37   180.00   0.0  0
 LZT  CONST_37  H40   C40  C39  C37   180.00   0.0  0
 LZT  CONST_38  H37   C37  C36  C38   180.00   0.0  0
 LZT  CONST_39  C31   N32  C42  C13   180.00   0.0  0
 LZT  CONST_40  O24   C23  N22  C21     0.00   0.0  0
 LZT  CONST_41  C25   C23  N22  C21   180.00   0.0  0
 LZT  CONST_42  O30   C29  N27  C25     0.00   0.0  0
 LZT  CONST_43  C31   C29  N27  C25   180.00   0.0  0
 LZT  CONST_44  O43   C42  N32  C31     0.00   0.0  0
 LZT  CONST_45  HN32  N32  C42  C13     0.00   0.0  0
 LZT  CONST_46  HN22  N22  C23  O24   180.00   0.0  0
 LZT  CONST_47  HN27  N27  C29  O30   180.00   0.0  0
 LZT  Var_01    C11   C9   C8   C1      0.39  30.0  1
 LZT  Var_02    C12   C11  C9   C8     -1.37  30.0  1
 LZT  Var_03    C6    C3   O4   C5      1.20  30.0  1
 LZT  Var_04    N22   C21  C18  C17    49.25  30.0  2
 LZT  Var_05    C37   C36  C28  C26   -90.28  30.0  2
 LZT  Var_06    H14   C14  C15  C16    74.26  30.0  2
 LZT  Var_07    N32   C42  C13  C12   124.74  30.0  1
 LZT  Var_08    C23   N22  C21  C18  -132.78  30.0  3
 LZT  Var_09    C36   C28  C26  C25  -176.56  30.0  3
 LZT  Var_10    H5    C5   O4   C3    179.71  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
 LZT  chir_01  C12  C1   C11  C13  negativ
 LZT  chir_02  C25  C23  C26  N27  positiv
 LZT  chir_03  C31  N32  C29  C33  positiv
 LZT  chir_04  C33  O34  C31  C35  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
 LZT  plan-1  C15   0.020
 LZT  plan-1  C16   0.020
 LZT  plan-1  C17   0.020
 LZT  plan-1  C18   0.020
 LZT  plan-1  C19   0.020
 LZT  plan-1  C20   0.020
 LZT  plan-1  C21   0.020
 LZT  plan-1  H17   0.020
 LZT  plan-1  H19   0.020
 LZT  plan-1  H20   0.020
 LZT  plan-1  H16   0.020
 LZT  plan-1  C14   0.020
 LZT  plan-2  C28   0.020
 LZT  plan-2  C36   0.020
 LZT  plan-2  C37   0.020
 LZT  plan-2  C38   0.020
 LZT  plan-2  C39   0.020
 LZT  plan-2  C40   0.020
 LZT  plan-2  C41   0.020
 LZT  plan-2  H37   0.020
 LZT  plan-2  H38   0.020
 LZT  plan-2  H39   0.020
 LZT  plan-2  H40   0.020
 LZT  plan-2  H41   0.020
 LZT  plan-3  C1    0.020
 LZT  plan-3  C2    0.020
 LZT  plan-3  C3    0.020
 LZT  plan-3  O4    0.020
 LZT  plan-3  C6    0.020
 LZT  plan-3  C7    0.020
 LZT  plan-3  C8    0.020
 LZT  plan-3  C9    0.020
 LZT  plan-3  C12   0.020
 LZT  plan-3  H2    0.020
 LZT  plan-3  H6    0.020
 LZT  plan-3  H7    0.020
 LZT  plan-4  C21   0.020
 LZT  plan-4  C23   0.020
 LZT  plan-4  O24   0.020
 LZT  plan-4  C25   0.020
 LZT  plan-4  N22   0.020
 LZT  plan-4  HN22  0.020
 LZT  plan-5  C25   0.020
 LZT  plan-5  C29   0.020
 LZT  plan-5  O30   0.020
 LZT  plan-5  C31   0.020
 LZT  plan-5  N27   0.020
 LZT  plan-5  HN27  0.020
 LZT  plan-6  C13   0.020
 LZT  plan-6  C31   0.020
 LZT  plan-6  N32   0.020
 LZT  plan-6  C42   0.020
 LZT  plan-6  O43   0.020
 LZT  plan-6  HN32  0.020
 LZT  plan-7  C8    0.020
 LZT  plan-7  C9    0.020
 LZT  plan-7  O10   0.020
 LZT  plan-7  C11   0.020

