# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 03:33:14 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: N-[(5-{[butyl(2-cyclohexylethyl)amino]methyl}-2'-methylbiphenyl-2-yl)carbonyl]-L-methionine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN(CCC1CCCCC1)Cc2ccc(C(=O)N[C@@H](CCSC)C(O)=O)c(c2)c3ccccc3C
#
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
 TIN  TIN  N-[(5-{[butyl(2-cyclohexylethyl)amino]methyl}-2'-methylbiphenyl-2-yl)carbonyl]-L-methionine  ligand  83  38  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TIN
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
 TIN  C1    C  CH2    0  -0.432  -2.7830   3.3971  -5.4073
 TIN  C2    C  CH2    0  -0.411  -1.4627   2.7884  -4.9460
 TIN  C3    C  CH1    0  -0.228  -1.5408   1.2662  -4.8150
 TIN  C4    C  CH2    0  -0.421  -2.0246   0.6563  -6.1323
 TIN  C5    C  CH2    0  -0.427  -3.3472   1.2591  -6.5966
 TIN  C6    C  CH2    0  -0.428  -3.2534   2.7761  -6.7183
 TIN  C17   C  CH2    0  -0.416  -0.1954   0.6959  -4.3706
 TIN  C19   C  CH2    0  -0.282  -0.2402  -0.7643  -3.9381
 TIN  N2    N  NT     0  -0.423   1.0849  -1.2641  -3.5984
 TIN  C25   C  CH2    0  -0.268   1.8468  -1.6580  -4.7710
 TIN  C26   C  CH2    0  -0.422   3.3527  -1.5659  -4.5703
 TIN  C29   C  CH2    0  -0.423   4.1284  -1.9531  -5.8235
 TIN  C32   C  CH3    0  -0.661   5.6350  -1.8341  -5.6414
 TIN  C38   C  CH2    0  -0.323   1.0466  -2.2942  -2.5856
 TIN  C40   C  CR6    0   0.098   0.6699  -1.7504  -1.2309
 TIN  C43   C  CR16   0  -0.321  -0.0661  -2.5119  -0.3327
 TIN  C44   C  CR16   0  -0.255  -0.3796  -2.0093   0.9218
 TIN  C45   C  CR6    0  -0.085   0.0184  -0.7305   1.2971
 TIN  C46   C  CR6    0   0.068   0.7648   0.0463   0.4048
 TIN  C47   C  CR16   0  -0.320   1.0824  -0.4788  -0.8416
 TIN  C51   C  CR6    0   0.046   1.2582   1.4022   0.7529
 TIN  C52   C  CR6    0   0.063   2.2796   1.5846   1.6935
 TIN  C53   C  CR16   0  -0.295   2.7236   2.8820   1.9456
 TIN  C54   C  CR16   0  -0.254   2.1822   3.9770   1.2888
 TIN  C55   C  CR16   0  -0.264   1.1811   3.7870   0.3468
 TIN  C56   C  CR16   0  -0.275   0.7292   2.5031   0.0841
 TIN  C65   C  C      0   0.476  -0.4374  -0.1696   2.6084
 TIN  C66   C  CH1    0  -0.227  -0.4613  -0.6128   5.0371
 TIN  O67   O  O      0  -0.481  -1.0035   0.9131   2.6735
 TIN  C68   C  C      0   0.433   0.7249  -1.0589   5.9319
 TIN  O69   O  OC    -1  -0.590   1.6150  -1.7465   5.3963
 TIN  O70   O  O      0  -0.602   0.6631  -0.6946   7.1189
 TIN  N1    N  NH1    0  -0.614  -0.1980  -0.9643   3.6612
 TIN  C74   C  CH2    0  -0.409  -1.7630  -1.2399   5.5503
 TIN  C76   C  CH2    0  -0.545  -2.9880  -0.7950   4.7680
 TIN  S1    S  S2     0  -0.048  -4.4766  -1.5527   5.4814
 TIN  C82   C  CH3    0  -0.764  -5.7235  -0.8993   4.3503
 TIN  C7    C  CH3    0  -0.759   2.9205   0.4299   2.4116
 TIN  HC11  H  HCH2   0   0.207  -3.5441   3.2309  -4.6370
 TIN  HC12  H  HCH2   0   0.223  -2.6812   4.4801  -5.5137
 TIN  HC21  H  HCH2   0   0.220  -1.1617   3.2277  -3.9902
 TIN  HC22  H  HCH2   0   0.202  -0.6742   3.0421  -5.6658
 TIN  HC3   H  HCH1   0   0.202  -2.2875   1.0402  -4.0397
 TIN  HC41  H  HCH2   0   0.202  -1.2580   0.8290  -6.8982
 TIN  HC42  H  HCH2   0   0.227  -2.1264  -0.4275  -6.0376
 TIN  HC51  H  HCH2   0   0.206  -4.1329   1.0029  -5.8769
 TIN  HC52  H  HCH2   0   0.224  -3.6453   0.8171  -7.5507
 TIN  HC61  H  HCH2   0   0.224  -4.2183   3.1960  -7.0134
 TIN  HC62  H  HCH2   0   0.205  -2.5452   3.0320  -7.5145
 TIN  H171  H  HCH2   0   0.217   0.1861   1.2781  -3.5254
 TIN  H172  H  HCH2   0   0.211   0.5287   0.8293  -5.1830
 TIN  H191  H  HCH2   0   0.207  -0.7128  -1.3942  -4.7083
 TIN  H192  H  HCH2   0   0.231  -0.8821  -0.8362  -3.0565
 TIN  H251  H  HCH2   0   0.227   1.5755  -0.9881  -5.5907
 TIN  H252  H  HCH2   0   0.192   1.5748  -2.6726  -5.1103
 TIN  H261  H  HCH2   0   0.213   3.6730  -2.2078  -3.7430
 TIN  H262  H  HCH2   0   0.214   3.6019  -0.5413  -4.2778
 TIN  H291  H  HCH2   0   0.212   3.8086  -1.3212  -6.6583
 TIN  H292  H  HCH2   0   0.213   3.8755  -2.9794  -6.1072
 TIN  H321  H  HCH3   0   0.226   6.1726  -2.1162  -6.5474
 TIN  H322  H  HCH3   0   0.217   5.9216  -0.8113  -5.3907
 TIN  H323  H  HCH3   0   0.217   5.9855  -2.4802  -4.8343
 TIN  H381  H  HCH2   0   0.216   0.3693  -3.1243  -2.8485
 TIN  H382  H  HCH2   0   0.255   2.0416  -2.7414  -2.5054
 TIN  HC43  H  HCR6   0   0.250  -0.4106  -3.5002  -0.6133
 TIN  HC44  H  HCR6   0   0.258  -0.9730  -2.6086   1.6016
 TIN  HC47  H  HCR6   0   0.243   1.6635   0.1146  -1.5368
 TIN  HC53  H  HCR6   0   0.245   3.5214   3.0325   2.6637
 TIN  HC54  H  HCR6   0   0.251   2.5504   4.9722   1.5028
 TIN  HC55  H  HCR6   0   0.252   0.7567   4.6306  -0.1822
 TIN  HC56  H  HCR6   0   0.239  -0.0548   2.3500  -0.6480
 TIN  HC66  H  HCH1   0   0.243  -0.5508   0.4749   5.1061
 TIN  HN1   H  HNH1   0   0.387   0.4449  -1.7346   3.5434
 TIN  H741  H  HCH2   0   0.228  -1.6783  -2.3304   5.5079
 TIN  H742  H  HCH2   0   0.237  -1.8775  -0.9685   6.6010
 TIN  H761  H  HCH2   0   0.255  -3.0908   0.2917   4.7965
 TIN  H762  H  HCH2   0   0.257  -2.9131  -1.0975   3.7223
 TIN  H821  H  HCH3   0   0.271  -6.6910  -1.2927   4.6564
 TIN  H822  H  HCH3   0   0.259  -5.7610   0.1886   4.3927
 TIN  H823  H  HCH3   0   0.259  -5.5285  -1.2121   3.3252
 TIN  HC71  H  HCH3   0   0.253   2.3553   0.1247   3.2945
 TIN  HC72  H  HCH3   0   0.242   3.0077  -0.4495   1.7743
 TIN  HC73  H  HCH3   0   0.249   3.9201   0.6976   2.7529

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
 TIN  C1   C2    single    1.525  0.020  1.525
 TIN  C1   C6    single    1.525  0.020  1.525
 TIN  C1   HC11  single    0.970  0.020  1.090
 TIN  C1   HC12  single    0.970  0.020  1.090
 TIN  C2   C3    single    1.530  0.020  1.530
 TIN  C2   HC21  single    0.970  0.020  1.090
 TIN  C2   HC22  single    0.970  0.020  1.090
 TIN  C3   C4    single    1.530  0.020  1.530
 TIN  C3   C17   single    1.527  0.020  1.527
 TIN  C3   HC3   single    0.970  0.020  1.090
 TIN  C4   C5    single    1.526  0.020  1.526
 TIN  C4   HC41  single    0.970  0.020  1.090
 TIN  C4   HC42  single    0.970  0.020  1.090
 TIN  C5   C6    single    1.525  0.020  1.525
 TIN  C5   HC51  single    0.970  0.020  1.090
 TIN  C5   HC52  single    0.970  0.020  1.090
 TIN  C6   HC61  single    0.970  0.020  1.090
 TIN  C6   HC62  single    0.970  0.020  1.090
 TIN  C17  C19   single    1.524  0.020  1.524
 TIN  C17  H171  single    0.970  0.020  1.090
 TIN  C17  H172  single    0.970  0.020  1.090
 TIN  C19  N2    single    1.456  0.020  1.456
 TIN  C19  H191  single    0.970  0.020  1.090
 TIN  C19  H192  single    0.970  0.020  1.090
 TIN  N2   C25   single    1.453  0.020  1.453
 TIN  N2   C38   single    1.445  0.020  1.445
 TIN  C25  C26   single    1.522  0.020  1.522
 TIN  C25  H251  single    0.970  0.020  1.090
 TIN  C25  H252  single    0.970  0.020  1.090
 TIN  C26  C29   single    1.524  0.020  1.524
 TIN  C26  H261  single    0.970  0.020  1.090
 TIN  C26  H262  single    0.970  0.020  1.090
 TIN  C29  C32   single    1.522  0.020  1.522
 TIN  C29  H291  single    0.970  0.020  1.090
 TIN  C29  H292  single    0.970  0.020  1.090
 TIN  C32  H321  single    0.970  0.020  1.090
 TIN  C32  H322  single    0.970  0.020  1.090
 TIN  C32  H323  single    0.970  0.020  1.090
 TIN  C38  C40   single    1.508  0.020  1.508
 TIN  C38  H381  single    0.970  0.020  1.090
 TIN  C38  H382  single    0.970  0.020  1.090
 TIN  C40  C43   aromatic  1.389  0.020  1.389
 TIN  C40  C47   aromatic  1.392  0.020  1.392
 TIN  C43  C44   aromatic  1.387  0.020  1.387
 TIN  C43  HC43  single    0.930  0.020  1.080
 TIN  C44  C45   aromatic  1.391  0.020  1.391
 TIN  C44  HC44  single    0.930  0.020  1.080
 TIN  C45  C46   aromatic  1.399  0.020  1.399
 TIN  C45  C65   single    1.497  0.020  1.497
 TIN  C46  C47   aromatic  1.389  0.020  1.389
 TIN  C46  C51   single    1.484  0.020  1.484
 TIN  C47  HC47  single    0.930  0.020  1.080
 TIN  C51  C52   aromatic  1.400  0.020  1.400
 TIN  C51  C56   aromatic  1.393  0.020  1.393
 TIN  C52  C53   aromatic  1.394  0.020  1.394
 TIN  C52  C7    single    1.503  0.020  1.503
 TIN  C53  C54   aromatic  1.387  0.020  1.387
 TIN  C53  HC53  single    0.930  0.020  1.080
 TIN  C54  C55   aromatic  1.388  0.020  1.388
 TIN  C54  HC54  single    0.930  0.020  1.080
 TIN  C55  C56   aromatic  1.386  0.020  1.386
 TIN  C55  HC55  single    0.930  0.020  1.080
 TIN  C56  HC56  single    0.930  0.020  1.080
 TIN  C65  O67   double    1.224  0.020  1.224
 TIN  C65  N1    single    1.341  0.020  1.341
 TIN  C66  C68   single    1.551  0.020  1.551
 TIN  C66  N1    single    1.444  0.020  1.444
 TIN  C66  C74   single    1.533  0.020  1.533
 TIN  C66  HC66  single    0.970  0.020  1.090
 TIN  C68  O69   deloc     1.246  0.020  1.246
 TIN  C68  O70   deloc     1.243  0.020  1.243
 TIN  N1   HN1   single    0.860  0.020  1.020
 TIN  C74  C76   single    1.520  0.020  1.520
 TIN  C74  H741  single    0.970  0.020  1.090
 TIN  C74  H742  single    0.970  0.020  1.090
 TIN  C76  S1    single    1.816  0.020  1.816
 TIN  C76  H761  single    0.970  0.020  1.090
 TIN  C76  H762  single    0.970  0.020  1.090
 TIN  S1   C82   single    1.806  0.020  1.806
 TIN  C82  H821  single    0.970  0.020  1.090
 TIN  C82  H822  single    0.970  0.020  1.090
 TIN  C82  H823  single    0.970  0.020  1.090
 TIN  C7   HC71  single    0.970  0.020  1.090
 TIN  C7   HC72  single    0.970  0.020  1.090
 TIN  C7   HC73  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
 TIN  HC12  C1   HC11  106.47  3.000
 TIN  HC12  C1   C6    110.40  3.000
 TIN  HC11  C1   C6    109.17  3.000
 TIN  HC12  C1   C2    110.14  3.000
 TIN  HC11  C1   C2    109.16  3.000
 TIN  C6    C1   C2    111.37  3.000
 TIN  HC22  C2   HC21  106.41  3.000
 TIN  HC22  C2   C3    108.84  3.000
 TIN  HC21  C2   C3    109.80  3.000
 TIN  HC22  C2   C1    109.35  3.000
 TIN  HC21  C2   C1    110.00  3.000
 TIN  C3    C2   C1    112.26  3.000
 TIN  HC3   C3   C17   108.43  3.000
 TIN  HC3   C3   C4    108.08  3.000
 TIN  C17   C3   C4    112.35  3.000
 TIN  HC3   C3   C2    107.43  3.000
 TIN  C17   C3   C2    110.57  3.000
 TIN  C4    C3   C2    109.82  3.000
 TIN  HC42  C4   HC41  106.36  3.000
 TIN  HC42  C4   C5    109.72  3.000
 TIN  HC41  C4   C5    109.32  3.000
 TIN  HC42  C4   C3    110.50  3.000
 TIN  HC41  C4   C3    108.50  3.000
 TIN  C5    C4   C3    112.24  3.000
 TIN  HC52  C5   HC51  106.45  3.000
 TIN  HC52  C5   C6    110.46  3.000
 TIN  HC51  C5   C6    109.22  3.000
 TIN  HC52  C5   C4    110.02  3.000
 TIN  HC51  C5   C4    109.22  3.000
 TIN  C6    C5   C4    111.35  3.000
 TIN  HC62  C6   HC61  106.54  3.000
 TIN  HC62  C6   C5    109.27  3.000
 TIN  HC61  C6   C5    110.45  3.000
 TIN  HC62  C6   C1    109.28  3.000
 TIN  HC61  C6   C1    110.36  3.000
 TIN  C5    C6   C1    110.83  3.000
 TIN  H172  C17  H171  106.09  3.000
 TIN  H172  C17  C19   110.26  3.000
 TIN  H171  C17  C19   107.50  3.000
 TIN  H172  C17  C3    108.71  3.000
 TIN  H171  C17  C3    109.45  3.000
 TIN  C19   C17  C3    114.49  3.000
 TIN  H192  C19  H191  105.92  3.000
 TIN  H192  C19  N2    108.89  3.000
 TIN  H191  C19  N2    110.93  3.000
 TIN  H192  C19  C17   108.01  3.000
 TIN  H191  C19  C17   111.24  3.000
 TIN  N2    C19  C17   111.62  3.000
 TIN  C38   N2   C25   112.72  3.000
 TIN  C38   N2   C19   112.58  3.000
 TIN  C25   N2   C19   112.45  3.000
 TIN  H252  C25  H251  105.77  3.000
 TIN  H252  C25  C26   109.87  3.000
 TIN  H251  C25  C26   107.91  3.000
 TIN  H252  C25  N2    111.60  3.000
 TIN  H251  C25  N2    108.00  3.000
 TIN  C26   C25  N2    113.33  3.000
 TIN  H262  C26  H261  106.28  3.000
 TIN  H262  C26  C29   109.98  3.000
 TIN  H261  C26  C29   108.87  3.000
 TIN  H262  C26  C25   108.50  3.000
 TIN  H261  C26  C25   110.71  3.000
 TIN  C29   C26  C25   112.32  3.000
 TIN  H292  C29  H291  106.03  3.000
 TIN  H292  C29  C32   109.46  3.000
 TIN  H291  C29  C32   109.59  3.000
 TIN  H292  C29  C26   109.50  3.000
 TIN  H291  C29  C26   109.37  3.000
 TIN  C32   C29  C26   112.68  3.000
 TIN  H323  C32  H322  107.48  3.000
 TIN  H323  C32  H321  107.63  3.000
 TIN  H322  C32  H321  107.68  3.000
 TIN  H323  C32  C29   111.10  3.000
 TIN  H322  C32  C29   111.14  3.000
 TIN  H321  C32  C29   111.61  3.000
 TIN  H382  C38  H381  105.56  3.000
 TIN  H382  C38  C40   107.99  3.000
 TIN  H381  C38  C40   109.40  3.000
 TIN  H382  C38  N2    108.59  3.000
 TIN  H381  C38  N2    112.68  3.000
 TIN  C40   C38  N2    112.29  3.000
 TIN  C47   C40  C43   118.49  3.000
 TIN  C47   C40  C38   120.44  3.000
 TIN  C43   C40  C38   121.06  3.000
 TIN  HC43  C43  C44   119.52  3.000
 TIN  HC43  C43  C40   120.07  3.000
 TIN  C44   C43  C40   120.40  3.000
 TIN  HC44  C44  C45   119.74  3.000
 TIN  HC44  C44  C43   119.40  3.000
 TIN  C45   C44  C43   120.83  3.000
 TIN  C65   C45  C46   120.87  3.000
 TIN  C65   C45  C44   119.58  3.000
 TIN  C46   C45  C44   119.42  3.000
 TIN  C51   C46  C47   118.66  3.000
 TIN  C51   C46  C45   122.35  3.000
 TIN  C47   C46  C45   118.97  3.000
 TIN  HC47  C47  C46   119.44  3.000
 TIN  HC47  C47  C40   118.67  3.000
 TIN  C46   C47  C40   121.89  3.000
 TIN  C56   C51  C52   119.78  3.000
 TIN  C56   C51  C46   118.90  3.000
 TIN  C52   C51  C46   121.26  3.000
 TIN  C7    C52  C53   119.51  3.000
 TIN  C7    C52  C51   122.13  3.000
 TIN  C53   C52  C51   118.35  3.000
 TIN  HC53  C53  C54   119.44  3.000
 TIN  HC53  C53  C52   118.91  3.000
 TIN  C54   C53  C52   121.65  3.000
 TIN  HC54  C54  C55   120.36  3.000
 TIN  HC54  C54  C53   119.96  3.000
 TIN  C55   C54  C53   119.67  3.000
 TIN  HC55  C55  C56   120.10  3.000
 TIN  HC55  C55  C54   120.52  3.000
 TIN  C56   C55  C54   119.38  3.000
 TIN  HC56  C56  C55   119.65  3.000
 TIN  HC56  C56  C51   119.18  3.000
 TIN  C55   C56  C51   121.16  3.000
 TIN  N1    C65  O67   124.43  3.000
 TIN  N1    C65  C45   114.29  3.000
 TIN  O67   C65  C45   121.26  3.000
 TIN  HC66  C66  C74   108.43  3.000
 TIN  HC66  C66  N1    108.49  3.000
 TIN  C74   C66  N1    111.97  3.000
 TIN  HC66  C66  C68   108.19  3.000
 TIN  C74   C66  C68   109.78  3.000
 TIN  N1    C66  C68   109.88  3.000
 TIN  O70   C68  O69   127.43  3.000
 TIN  O70   C68  C66   115.37  3.000
 TIN  O69   C68  C66   117.20  3.000
 TIN  HN1   N1   C66   114.37  3.000
 TIN  HN1   N1   C65   118.30  3.000
 TIN  C66   N1   C65   124.84  3.000
 TIN  H742  C74  H741  107.05  3.000
 TIN  H742  C74  C76   109.77  3.000
 TIN  H741  C74  C76   109.51  3.000
 TIN  H742  C74  C66   108.04  3.000
 TIN  H741  C74  C66   109.19  3.000
 TIN  C76   C74  C66   113.09  3.000
 TIN  H762  C76  H761  107.90  3.000
 TIN  H762  C76  S1    108.48  3.000
 TIN  H761  C76  S1    109.13  3.000
 TIN  H762  C76  C74   110.90  3.000
 TIN  H761  C76  C74   110.71  3.000
 TIN  S1    C76  C74   109.65  3.000
 TIN  C82   S1   C76    99.73  3.000
 TIN  H823  C82  H822  109.25  3.000
 TIN  H823  C82  H821  108.66  3.000
 TIN  H822  C82  H821  108.63  3.000
 TIN  H823  C82  S1    111.22  3.000
 TIN  H822  C82  S1    111.14  3.000
 TIN  H821  C82  S1    107.87  3.000
 TIN  HC73  C7   HC72  107.95  3.000
 TIN  HC73  C7   HC71  106.88  3.000
 TIN  HC72  C7   HC71  106.78  3.000
 TIN  HC73  C7   C52   110.61  3.000
 TIN  HC72  C7   C52   112.00  3.000
 TIN  HC71  C7   C52   112.35  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
 TIN  CONST_01  C45   C44  C43  C40     0.00   0.0  0
 TIN  CONST_02  C45   C46  C47  C40     0.00   0.0  0
 TIN  CONST_03  C51   C46  C47  C40   180.00   0.0  0
 TIN  CONST_04  C46   C47  C40  C43     0.00   0.0  0
 TIN  CONST_05  C46   C45  C44  C43     0.00   0.0  0
 TIN  CONST_06  C47   C40  C43  C44     0.00   0.0  0
 TIN  CONST_07  C47   C46  C45  C44     0.00   0.0  0
 TIN  CONST_08  C51   C46  C45  C44   180.00   0.0  0
 TIN  CONST_11  C53   C52  C51  C46   180.00   0.0  0
 TIN  CONST_12  C55   C56  C51  C46   180.00   0.0  0
 TIN  CONST_15  C54   C53  C52  C51     0.00   0.0  0
 TIN  CONST_16  C54   C55  C56  C51     0.00   0.0  0
 TIN  CONST_17  C55   C56  C51  C52     0.00   0.0  0
 TIN  CONST_18  C55   C54  C53  C52     0.00   0.0  0
 TIN  CONST_19  C56   C51  C52  C53     0.00   0.0  0
 TIN  CONST_20  C56   C55  C54  C53     0.00   0.0  0
 TIN  CONST_21  C44   C43  C40  C38   180.00   0.0  0
 TIN  CONST_22  C46   C47  C40  C38   180.00   0.0  0
 TIN  CONST_23  C65   C45  C44  C43   180.00   0.0  0
 TIN  CONST_24  C7    C52  C51  C46     0.00   0.0  0
 TIN  CONST_25  C65   C45  C46  C47   180.00   0.0  0
 TIN  CONST_26  C65   C45  C46  C51     0.00   0.0  0
 TIN  CONST_27  C7    C52  C53  C54   180.00   0.0  0
 TIN  CONST_28  C7    C52  C51  C56   180.00   0.0  0
 TIN  CONST_29  HC44  C44  C43  C40   180.00   0.0  0
 TIN  CONST_30  HC47  C47  C40  C43   180.00   0.0  0
 TIN  CONST_31  HC43  C43  C44  C45   180.00   0.0  0
 TIN  CONST_32  HC56  C56  C51  C46     0.00   0.0  0
 TIN  CONST_33  HC53  C53  C52  C51   180.00   0.0  0
 TIN  CONST_34  HC55  C55  C56  C51   180.00   0.0  0
 TIN  CONST_35  HC54  C54  C53  C52   180.00   0.0  0
 TIN  CONST_36  C66   N1   C65  C45   180.00   0.0  0
 TIN  CONST_37  HN1   N1   C65  C45     0.00   0.0  0
 TIN  CONST_38  O67   C65  N1   C66     0.00   0.0  0
 TIN  Var_01    C4    C5   C6   C1    -55.15  30.0  1
 TIN  Var_02    C5    C6   C1   C2     55.14  30.0  1
 TIN  Var_03    C6    C1   C2   C3    -55.73  30.0  1
 TIN  Var_04    C6    C5   C4   C3     55.75  30.0  1
 TIN  Var_05    C43   C40  C38  N2    146.71  30.0  2
 TIN  Var_06    O67   C65  C45  C44  -126.23  30.0  2
 TIN  Var_07    HC71  C7   C52  C51   -84.64  30.0  2
 TIN  Var_08    N2    C19  C17  C3    176.85  30.0  3
 TIN  Var_09    C40   C38  N2   C19   -70.36  30.0  3
 TIN  Var_10    C25   N2   C19  C17   -81.61  30.0  3
 TIN  Var_11    C26   C25  N2   C19   153.42  30.0  3
 TIN  Var_12    C29   C26  C25  N2   -178.68  30.0  3
 TIN  Var_13    C32   C29  C26  C25   178.72  30.0  3
 TIN  Var_14    S1    C76  C74  C66  -178.38  30.0  3
 TIN  Var_15    H321  C32  C29  C26   179.93  30.0  3
 TIN  Var_16    H821  C82  S1   C76   179.19  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
 TIN  chir_01  C3   C2   C4  C17  negativ
 TIN  chir_02  C66  C68  N1  C74  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
 TIN  plan-1  C38   0.020
 TIN  plan-1  C40   0.020
 TIN  plan-1  C43   0.020
 TIN  plan-1  C44   0.020
 TIN  plan-1  C45   0.020
 TIN  plan-1  C46   0.020
 TIN  plan-1  C47   0.020
 TIN  plan-1  C51   0.020
 TIN  plan-1  C65   0.020
 TIN  plan-1  HC43  0.020
 TIN  plan-1  HC44  0.020
 TIN  plan-1  HC47  0.020
 TIN  plan-2  C46   0.020
 TIN  plan-2  C51   0.020
 TIN  plan-2  C52   0.020
 TIN  plan-2  C53   0.020
 TIN  plan-2  C54   0.020
 TIN  plan-2  C55   0.020
 TIN  plan-2  C56   0.020
 TIN  plan-2  C7    0.020
 TIN  plan-2  HC53  0.020
 TIN  plan-2  HC54  0.020
 TIN  plan-2  HC55  0.020
 TIN  plan-2  HC56  0.020
 TIN  plan-3  C45   0.020
 TIN  plan-3  C65   0.020
 TIN  plan-3  C66   0.020
 TIN  plan-3  O67   0.020
 TIN  plan-3  N1    0.020
 TIN  plan-3  HN1   0.020
 TIN  plan-4  C66   0.020
 TIN  plan-4  C68   0.020
 TIN  plan-4  O69   0.020
 TIN  plan-4  O70   0.020

