# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 11:25:00 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: N-{6-(cyclopropylmethoxy)-7-methoxy-2-[6-(2-methylpropyl)-5-oxo-3,4,5,6-tetrahydro-2,6-naphthyridin-2(1H)-yl]quinazolin-4-yl}-2,2,2-trifluoroethanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nc(nc(N[S](=O)(=O)CC(F)(F)F)c2cc1OCC3CC3)N4CCC5=C(C4)C=CN(CC(C)C)C5=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
 LZS  LZS  N-{6-(cyclopropylmethoxy)-7-methoxy-2-[6-(2-methylpropyl)-5-oxo-3,4,5,6-tetrahydro-2,6-naphthyridin-2(1H)-yl]quinazolin-4-yl}-2,2,2-trifluoroethanesulfonamide  ligand  73  41  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LZS
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
 LZS  F85   F  F     0  -0.293  65.9908   5.1925  75.2816
 LZS  C83   C  CT    0   1.007  66.2985   3.8975  75.3908
 LZS  F81   F  F     0  -0.294  65.2532   3.2028  74.9371
 LZS  F83   F  F     0  -0.297  67.3269   3.6642  74.5701
 LZS  C16   C  CH2   0  -0.805  66.6050   3.4997  76.8171
 LZS  S12   S  S     0   1.365  68.1791   4.1582  77.3889
 LZS  O18   O  OS    0  -0.615  68.2219   5.5786  77.1249
 LZS  O17   O  OS    0  -0.637  69.2434   3.3001  76.9107
 LZS  N8    N  NC1   0  -0.861  68.1270   3.8765  79.0272
 LZS  C3    C  CR6   0   0.586  67.2959   4.5272  79.9136
 LZS  C1    C  CR66  0  -0.029  67.4742   4.3699  81.3120
 LZS  C2    C  CR66  0   0.283  66.5309   5.0676  82.0984
 LZS  C6    C  CR16  0  -0.482  66.6098   4.9650  83.5035
 LZS  C11   C  CR6   0   0.353  67.5918   4.2068  84.0963
 LZS  O15   O  O2    0  -0.451  67.7508   4.0581  85.4115
 LZS  C22   C  CH3   0  -0.442  66.8594   4.7306  86.2838
 LZS  C9    C  CR6   0   0.287  68.5520   3.5166  83.2932
 LZS  O13   O  O2    0  -0.494  69.5463   2.8277  83.9050
 LZS  C19   C  CH2   0  -0.197  69.2270   1.4834  84.2859
 LZS  C23   C  CH1   0  -0.276  69.1612   0.5474  83.1169
 LZS  C27   C  CH2   0  -0.480  70.4294   0.1463  82.4300
 LZS  C26   C  CH2   0  -0.488  69.6940  -0.8452  83.2777
 LZS  C4    C  CR16  0  -0.383  68.4810   3.6031  81.9339
 LZS  N5    N  N     0  -0.535  65.5678   5.8402  81.5583
 LZS  C10   C  CR6   0   0.647  65.5213   5.9138  80.2453
 LZS  N7    N  N     0  -0.540  66.3494   5.2565  79.4009
 LZS  N14   N  NT    0  -0.513  64.5709   6.6776  79.6611
 LZS  C20   C  CH2   0  -0.327  64.5213   6.9038  78.2380
 LZS  C24   C  CR6   0   0.169  64.3368   8.3578  77.9006
 LZS  C29   C  CR16  0  -0.432  64.4330   8.7377  76.5381
 LZS  C31   C  CR16  0   0.044  64.2793  10.0414  76.2132
 LZS  N32   N  NR6   0  -0.514  64.0480  10.9929  77.1532
 LZS  C34   C  CH2   0  -0.294  63.8453  12.3783  76.7361
 LZS  C35   C  CH1   0  -0.250  62.3775  12.8084  76.7265
 LZS  C37   C  CH3   0  -0.662  61.5253  11.9109  75.8374
 LZS  C36   C  CH3   0  -0.656  62.2964  14.2631  76.2767
 LZS  C30   C  CR6   0   0.557  63.9569  10.6931  78.5039
 LZS  O33   O  O     0  -0.510  63.7710  11.5865  79.3289
 LZS  C28   C  CR6   0  -0.167  64.0880   9.2980  78.8558
 LZS  C25   C  CH2   0  -0.481  63.9140   8.9294  80.2990
 LZS  C21   C  CH2   0  -0.333  63.6139   7.4457  80.4286
 LZS  H161  H  HCH2  0   0.353  65.8239   3.8711  77.4809
 LZS  H162  H  HCH2  0   0.359  66.6651   2.4142  76.9057
 LZS  H8    H  HNC1  0   0.453  68.7516   3.1481  79.3469
 LZS  H4    H  HCR6  0   0.257  69.2349   3.0805  81.3579
 LZS  H6    H  HCR6  0   0.284  65.8765   5.5068  84.0852
 LZS  H221  H  HCH3  0   0.268  67.1680   4.4750  87.2937
 LZS  H222  H  HCH3  0   0.236  66.9150   5.8139  86.1568
 LZS  H223  H  HCH3  0   0.236  65.8268   4.4068  86.1359
 LZS  H191  H  HCH2  0   0.231  70.0253   1.1831  84.9673
 LZS  H192  H  HCH2  0   0.234  68.2897   1.4609  84.8507
 LZS  H23   H  HCH1  0   0.262  68.2850   0.6466  82.4846
 LZS  H271  H  HCH2  0   0.252  70.4058   0.0198  81.3552
 LZS  H272  H  HCH2  0   0.247  71.3610   0.5493  82.8090
 LZS  H261  H  HCH2  0   0.248  70.1242  -1.1173  84.2340
 LZS  H262  H  HCH2  0   0.254  69.1631  -1.6498  82.7863
 LZS  H201  H  HCH2  0   0.284  65.4442   6.5526  77.7801
 LZS  H202  H  HCH2  0   0.266  63.7032   6.3298  77.7833
 LZS  H211  H  HCH2  0   0.251  62.6120   7.2363  80.0406
 LZS  H212  H  HCH2  0   0.276  63.6399   7.1275  81.4659
 LZS  H29   H  HCR6  0   0.262  64.6291   8.0095  75.7636
 LZS  H31   H  HCR6  0   0.304  64.3416  10.3907  75.1924
 LZS  H341  H  HCH2  0   0.265  64.4245  13.0265  77.3929
 LZS  H342  H  HCH2  0   0.254  64.2621  12.4789  75.7326
 LZS  H35   H  HCH1  0   0.239  61.9997  12.7482  77.7502
 LZS  H371  H  HCH3  0   0.216  61.8872  11.9157  74.8060
 LZS  H372  H  HCH3  0   0.232  61.5132  10.8764  76.1840
 LZS  H373  H  HCH3  0   0.236  60.4910  12.2572  75.8235
 LZS  H361  H  HCH3  0   0.230  62.8973  14.9160  76.9121
 LZS  H362  H  HCH3  0   0.219  62.6491  14.3800  75.2493
 LZS  H363  H  HCH3  0   0.234  61.2673  14.6220  76.3144
 LZS  H251  H  HCH2  0   0.251  64.8096   9.1836  80.8748
 LZS  H252  H  HCH2  0   0.251  63.0962   9.5059  80.7360

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
 LZS  F85  C83   single    1.335  0.020  1.335
 LZS  C83  F81   single    1.335  0.020  1.335
 LZS  C83  F83   single    1.336  0.020  1.336
 LZS  C83  C16   single    1.512  0.020  1.512
 LZS  C16  S12   single    1.800  0.020  1.800
 LZS  S12  O18   double    1.445  0.020  1.445
 LZS  S12  O17   double    1.448  0.020  1.448
 LZS  S12  N8    single    1.663  0.020  1.663
 LZS  N8   C3    single    1.378  0.020  1.378
 LZS  C3   C1    aromatic  1.418  0.020  1.418
 LZS  C3   N7    aromatic  1.300  0.020  1.300
 LZS  C1   C2    aromatic  1.412  0.020  1.412
 LZS  C1   C4    aromatic  1.410  0.020  1.410
 LZS  C2   C6    aromatic  1.411  0.020  1.411
 LZS  C2   N5    aromatic  1.348  0.020  1.348
 LZS  C6   C11   aromatic  1.375  0.020  1.375
 LZS  C11  O15   single    1.333  0.020  1.333
 LZS  C11  C9    aromatic  1.429  0.020  1.429
 LZS  O15  C22   single    1.417  0.020  1.417
 LZS  C9   O13   single    1.356  0.020  1.356
 LZS  C9   C4    aromatic  1.364  0.020  1.364
 LZS  O13  C19   single    1.433  0.020  1.433
 LZS  C19  C23   single    1.499  0.020  1.499
 LZS  C23  C27   single    1.497  0.020  1.497
 LZS  C23  C26   single    1.500  0.020  1.500
 LZS  C27  C26   single    1.497  0.020  1.497
 LZS  N5   C10   aromatic  1.316  0.020  1.316
 LZS  C10  N7    aromatic  1.353  0.020  1.353
 LZS  C10  N14   single    1.352  0.020  1.352
 LZS  N14  C20   single    1.442  0.020  1.442
 LZS  N14  C21   single    1.447  0.020  1.447
 LZS  C20  C24   single    1.504  0.020  1.504
 LZS  C24  C29   single    1.418  0.020  1.418
 LZS  C24  C28   double    1.363  0.020  1.363
 LZS  C29  C31   double    1.352  0.020  1.352
 LZS  C31  N32   single    1.357  0.020  1.357
 LZS  N32  C34   single    1.461  0.020  1.461
 LZS  N32  C30   single    1.387  0.020  1.387
 LZS  C34  C35   single    1.530  0.020  1.530
 LZS  C35  C37   single    1.524  0.020  1.524
 LZS  C35  C36   single    1.525  0.020  1.525
 LZS  C30  O33   double    1.230  0.020  1.230
 LZS  C30  C28   single    1.445  0.020  1.445
 LZS  C28  C25   single    1.500  0.020  1.500
 LZS  C25  C21   single    1.519  0.020  1.519
 LZS  C16  H161  single    0.970  0.020  1.090
 LZS  C16  H162  single    0.970  0.020  1.090
 LZS  N8   H8    single    0.860  0.020  1.020
 LZS  C4   H4    single    0.930  0.020  1.080
 LZS  C6   H6    single    0.930  0.020  1.080
 LZS  C22  H221  single    0.970  0.020  1.090
 LZS  C22  H222  single    0.970  0.020  1.090
 LZS  C22  H223  single    0.970  0.020  1.090
 LZS  C19  H191  single    0.970  0.020  1.090
 LZS  C19  H192  single    0.970  0.020  1.090
 LZS  C23  H23   single    0.970  0.020  1.090
 LZS  C27  H271  single    0.970  0.020  1.090
 LZS  C27  H272  single    0.970  0.020  1.090
 LZS  C26  H261  single    0.970  0.020  1.090
 LZS  C26  H262  single    0.970  0.020  1.090
 LZS  C20  H201  single    0.970  0.020  1.090
 LZS  C20  H202  single    0.970  0.020  1.090
 LZS  C21  H211  single    0.970  0.020  1.090
 LZS  C21  H212  single    0.970  0.020  1.090
 LZS  C29  H29   single    0.930  0.020  1.080
 LZS  C31  H31   single    0.930  0.020  1.080
 LZS  C34  H341  single    0.970  0.020  1.090
 LZS  C34  H342  single    0.970  0.020  1.090
 LZS  C35  H35   single    0.970  0.020  1.090
 LZS  C37  H371  single    0.970  0.020  1.090
 LZS  C37  H372  single    0.970  0.020  1.090
 LZS  C37  H373  single    0.970  0.020  1.090
 LZS  C36  H361  single    0.970  0.020  1.090
 LZS  C36  H362  single    0.970  0.020  1.090
 LZS  C36  H363  single    0.970  0.020  1.090
 LZS  C25  H251  single    0.970  0.020  1.090
 LZS  C25  H252  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
 LZS  C16   C83  F83   112.17  3.000
 LZS  C16   C83  F81   110.03  3.000
 LZS  F83   C83  F81   107.64  3.000
 LZS  C16   C83  F85   112.27  3.000
 LZS  F83   C83  F85   107.24  3.000
 LZS  F81   C83  F85   107.25  3.000
 LZS  H162  C16  H161  109.21  3.000
 LZS  H162  C16  S12   106.87  3.000
 LZS  H161  C16  S12   107.97  3.000
 LZS  H162  C16  C83   110.46  3.000
 LZS  H161  C16  C83   109.85  3.000
 LZS  S12   C16  C83   112.38  3.000
 LZS  N8    S12  O17   104.35  3.000
 LZS  N8    S12  O18   110.32  3.000
 LZS  O17   S12  O18   120.01  3.000
 LZS  N8    S12  C16   102.92  3.000
 LZS  O17   S12  C16   108.73  3.000
 LZS  O18   S12  C16   109.11  3.000
 LZS  H8    N8   C3    120.60  3.000
 LZS  H8    N8   S12   114.46  3.000
 LZS  C3    N8   S12   124.92  3.000
 LZS  N7    C3   C1    122.84  3.000
 LZS  N7    C3   N8    116.76  3.000
 LZS  C1    C3   N8    120.39  3.000
 LZS  C4    C1   C2    119.99  3.000
 LZS  C4    C1   C3    125.79  3.000
 LZS  C2    C1   C3    114.22  3.000
 LZS  N5    C2   C6    118.74  3.000
 LZS  N5    C2   C1    122.50  3.000
 LZS  C6    C2   C1    118.76  3.000
 LZS  H6    C6   C11   121.91  3.000
 LZS  H6    C6   C2    117.47  3.000
 LZS  C11   C6   C2    120.62  3.000
 LZS  C9    C11  O15   114.85  3.000
 LZS  C9    C11  C6    120.25  3.000
 LZS  O15   C11  C6    124.89  3.000
 LZS  C22   O15  C11   118.64  3.000
 LZS  H223  C22  H222  109.05  3.000
 LZS  H223  C22  H221  108.95  3.000
 LZS  H222  C22  H221  109.08  3.000
 LZS  H223  C22  O15   111.76  3.000
 LZS  H222  C22  O15   111.54  3.000
 LZS  H221  C22  O15   106.38  3.000
 LZS  C4    C9   O13   121.35  3.000
 LZS  C4    C9   C11   119.62  3.000
 LZS  O13   C9   C11   118.99  3.000
 LZS  C19   O13  C9    115.67  3.000
 LZS  H192  C19  H191  107.37  3.000
 LZS  H192  C19  C23   110.61  3.000
 LZS  H191  C19  C23   110.30  3.000
 LZS  H192  C19  O13   110.32  3.000
 LZS  H191  C19  O13   105.13  3.000
 LZS  C23   C19  O13   112.84  3.000
 LZS  H23   C23  C26   115.74  3.000
 LZS  H23   C23  C27   116.18  3.000
 LZS  C26   C23  C27    59.96  3.000
 LZS  H23   C23  C19   115.64  3.000
 LZS  C26   C23  C19   118.73  3.000
 LZS  C27   C23  C19   119.21  3.000
 LZS  H272  C27  H271  114.18  3.000
 LZS  H272  C27  C26   118.06  3.000
 LZS  H271  C27  C26   118.29  3.000
 LZS  H272  C27  C23   117.92  3.000
 LZS  H271  C27  C23   117.93  3.000
 LZS  C26   C27  C23    60.10  3.000
 LZS  H262  C26  H261  114.14  3.000
 LZS  H262  C26  C27   118.44  3.000
 LZS  H261  C26  C27   118.10  3.000
 LZS  H262  C26  C23   117.87  3.000
 LZS  H261  C26  C23   117.97  3.000
 LZS  C27   C26  C23    59.93  3.000
 LZS  H4    C4   C9    117.59  3.000
 LZS  H4    C4   C1    121.66  3.000
 LZS  C9    C4   C1    120.74  3.000
 LZS  C10   N5   C2    117.21  3.000
 LZS  N14   C10  N7    115.78  3.000
 LZS  N14   C10  N5    119.18  3.000
 LZS  N7    C10  N5    125.03  3.000
 LZS  C10   N7   C3    118.16  3.000
 LZS  C21   N14  C20   114.67  3.000
 LZS  C21   N14  C10   122.37  3.000
 LZS  C20   N14  C10   122.64  3.000
 LZS  H202  C20  H201  106.79  3.000
 LZS  H202  C20  C24   108.73  3.000
 LZS  H201  C20  C24   108.76  3.000
 LZS  H202  C20  N14   110.63  3.000
 LZS  H201  C20  N14   109.60  3.000
 LZS  C24   C20  N14   112.17  3.000
 LZS  C28   C24  C29   120.06  3.000
 LZS  C28   C24  C20   122.14  3.000
 LZS  C29   C24  C20   117.80  3.000
 LZS  H29   C29  C31   119.87  3.000
 LZS  H29   C29  C24   121.35  3.000
 LZS  C31   C29  C24   118.78  3.000
 LZS  H31   C31  N32   115.93  3.000
 LZS  H31   C31  C29   122.14  3.000
 LZS  N32   C31  C29   121.93  3.000
 LZS  C30   N32  C34   118.30  3.000
 LZS  C30   N32  C31   122.29  3.000
 LZS  C34   N32  C31   119.38  3.000
 LZS  H342  C34  H341  107.25  3.000
 LZS  H342  C34  C35   109.55  3.000
 LZS  H341  C34  C35   110.28  3.000
 LZS  H342  C34  N32   107.28  3.000
 LZS  H341  C34  N32   108.56  3.000
 LZS  C35   C34  N32   113.68  3.000
 LZS  H35   C35  C36   108.09  3.000
 LZS  H35   C35  C37   108.71  3.000
 LZS  C36   C35  C37   111.10  3.000
 LZS  H35   C35  C34   108.08  3.000
 LZS  C36   C35  C34   108.73  3.000
 LZS  C37   C35  C34   112.01  3.000
 LZS  H373  C37  H372  107.13  3.000
 LZS  H373  C37  H371  107.49  3.000
 LZS  H372  C37  H371  107.91  3.000
 LZS  H373  C37  C35   110.53  3.000
 LZS  H372  C37  C35   112.29  3.000
 LZS  H371  C37  C35   111.27  3.000
 LZS  H363  C36  H362  107.57  3.000
 LZS  H363  C36  H361  107.61  3.000
 LZS  H362  C36  H361  107.80  3.000
 LZS  H363  C36  C35   110.73  3.000
 LZS  H362  C36  C35   111.24  3.000
 LZS  H361  C36  C35   111.70  3.000
 LZS  C28   C30  O33   123.48  3.000
 LZS  C28   C30  N32   116.11  3.000
 LZS  O33   C30  N32   120.41  3.000
 LZS  C25   C28  C30   117.47  3.000
 LZS  C25   C28  C24   121.73  3.000
 LZS  C30   C28  C24   120.79  3.000
 LZS  H252  C25  H251  106.24  3.000
 LZS  H252  C25  C21   109.48  3.000
 LZS  H251  C25  C21   110.09  3.000
 LZS  H252  C25  C28   110.02  3.000
 LZS  H251  C25  C28   110.75  3.000
 LZS  C21   C25  C28   110.18  3.000
 LZS  H212  C21  H211  107.73  3.000
 LZS  H212  C21  C25   111.29  3.000
 LZS  H211  C21  C25   109.72  3.000
 LZS  H212  C21  N14   109.59  3.000
 LZS  H211  C21  N14   108.40  3.000
 LZS  C25   C21  N14   110.02  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
 LZS  CONST_01  C6    C2   C1   C3    180.00   0.0  0
 LZS  CONST_02  N5    C2   C1   C3      0.00   0.0  0
 LZS  CONST_03  C9    C4   C1   C3    180.00   0.0  0
 LZS  CONST_04  N5    C10  N7   C3      0.00   0.0  0
 LZS  CONST_05  C10   N7   C3   C1      0.00   0.0  0
 LZS  CONST_06  C11   C6   C2   C1      0.00   0.0  0
 LZS  CONST_07  C10   N5   C2   C1      0.00   0.0  0
 LZS  CONST_08  C11   C9   C4   C1      0.00   0.0  0
 LZS  CONST_09  N7    C3   C1   C2      0.00   0.0  0
 LZS  CONST_10  C9    C4   C1   C2      0.00   0.0  0
 LZS  CONST_11  C9    C11  C6   C2      0.00   0.0  0
 LZS  CONST_12  N7    C10  N5   C2      0.00   0.0  0
 LZS  CONST_13  C4    C1   C2   C6      0.00   0.0  0
 LZS  CONST_14  C10   N5   C2   C6    180.00   0.0  0
 LZS  CONST_15  C4    C9   C11  C6      0.00   0.0  0
 LZS  CONST_16  N5    C2   C6   C11   180.00   0.0  0
 LZS  CONST_17  N7    C3   C1   C4    180.00   0.0  0
 LZS  CONST_18  N5    C2   C1   C4    180.00   0.0  0
 LZS  CONST_19  N14   C10  N7   C3    180.00   0.0  0
 LZS  CONST_20  N14   C10  N5   C2    180.00   0.0  0
 LZS  CONST_21  C28   C30  N32  C31     0.00   0.0  0
 LZS  CONST_22  C2    C1   C3   N8    180.00   0.0  0
 LZS  CONST_23  C4    C1   C3   N8      0.00   0.0  0
 LZS  CONST_24  C10   N7   C3   N8    180.00   0.0  0
 LZS  CONST_25  O13   C9   C4   C1    180.00   0.0  0
 LZS  CONST_26  O15   C11  C6   C2    180.00   0.0  0
 LZS  CONST_27  O13   C9   C11  C6    180.00   0.0  0
 LZS  CONST_28  C4    C9   C11  O15   180.00   0.0  0
 LZS  CONST_29  O33   C30  N32  C31   180.00   0.0  0
 LZS  CONST_30  C28   C30  N32  C34   180.00   0.0  0
 LZS  CONST_31  H4    C4   C1   C3      0.00   0.0  0
 LZS  CONST_32  H6    C6   C2   C1    180.00   0.0  0
 LZS  CONST_33  C1    C3   N8   S12   180.00   0.0  0
 LZS  CONST_34  N7    C3   N8   S12     0.00   0.0  0
 LZS  CONST_35  O33   C30  N32  C34     0.00   0.0  0
 LZS  CONST_36  H8    N8   C3   C1      0.00   0.0  0
 LZS  Var_01    C20   N14  C10  N5    174.54  30.0  2
 LZS  Var_02    C24   C20  N14  C10  -132.39  30.0  1
 LZS  Var_03    C25   C21  N14  C10   109.61  30.0  1
 LZS  Var_04    C29   C24  C20  N14   172.55  30.0  1
 LZS  Var_05    C28   C25  C21  N14    49.33  30.0  1
 LZS  Var_06    C21   C25  C28  C24   -18.00  30.0  1
 LZS  Var_07    C26   C27  C23  C19   108.23  30.0  1
 LZS  Var_08    H261  C26  C27  C23  -107.77  30.0  1
 LZS  Var_09    C9    C11  O15  C22   178.71  30.0  1
 LZS  Var_10    C23   C19  O13  C9     73.57  30.0  3
 LZS  Var_11    C27   C23  C19  O13    71.98  30.0  3
 LZS  Var_12    C4    C9   O13  C19   -96.53  30.0  2
 LZS  Var_13    C35   C34  N32  C31   101.51  30.0  3
 LZS  Var_14    C3    N8   S12  C16   -69.62  30.0  3
 LZS  Var_15    C37   C35  C34  N32   -56.81  30.0  3
 LZS  Var_16    H221  C22  O15  C11  -179.87  30.0  3
 LZS  Var_17    S12   C16  C83  F85   -71.50  30.0  3
 LZS  Var_18    O18   S12  C16  C83    51.03  30.0  3
 LZS  Var_19    H371  C37  C35  C34   -58.89  30.0  3
 LZS  Var_20    H361  C36  C35  C34   -56.75  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
 LZS  chir_01  C23  C19  C27  C26  both

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
 LZS  plan-1  N8   0.020
 LZS  plan-1  C3   0.020
 LZS  plan-1  C1   0.020
 LZS  plan-1  C2   0.020
 LZS  plan-1  C6   0.020
 LZS  plan-1  C11  0.020
 LZS  plan-1  O15  0.020
 LZS  plan-1  C9   0.020
 LZS  plan-1  O13  0.020
 LZS  plan-1  C4   0.020
 LZS  plan-1  N5   0.020
 LZS  plan-1  C10  0.020
 LZS  plan-1  N7   0.020
 LZS  plan-1  N14  0.020
 LZS  plan-1  H4   0.020
 LZS  plan-1  H6   0.020
 LZS  plan-2  S12  0.020
 LZS  plan-2  N8   0.020
 LZS  plan-2  C3   0.020
 LZS  plan-2  H8   0.020
 LZS  plan-3  C20  0.020
 LZS  plan-3  C24  0.020
 LZS  plan-3  C29  0.020
 LZS  plan-3  C31  0.020
 LZS  plan-3  N32  0.020
 LZS  plan-3  C34  0.020
 LZS  plan-3  C30  0.020
 LZS  plan-3  O33  0.020
 LZS  plan-3  C28  0.020
 LZS  plan-3  C25  0.020
 LZS  plan-3  H29  0.020
 LZS  plan-3  H31  0.020

