# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 12:10:24 2022
#   Inital geometry file: a 206 line input string
#   Ligand name: (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
#
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
 006  006  "(4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide"
  peptide  86  45  .  2022-09-15  2022-09-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_006
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
 006  N2    N  NH1   0  -0.638  -2.2285   0.4499  -1.4982
 006  C20   C  CH1   0  -0.099  -0.7979   0.4191  -1.3140
 006  O20   O  OH1   0  -0.657  -0.2149   1.0762  -3.5942
 006  C21   C  CH2   0  -0.553  -0.2786  -1.0151  -1.4951
 006  C22   C  CR6   0   0.144  -0.9608  -1.9423  -0.5284
 006  C23   C  CR16  0  -0.320  -2.0821  -2.6768  -0.9059
 006  C24   C  CR16  0  -0.242  -2.7542  -3.4734   0.0121
 006  C25   C  CR16  0  -0.266  -2.3091  -3.5489   1.3251
 006  C26   C  CR16  0  -0.239  -1.1849  -2.8295   1.7096
 006  C27   C  CR16  0  -0.308  -0.5180  -2.0328   0.7893
 006  C28   C  CH1   0  -0.074  -0.1254   1.4486  -2.2520
 006  C29   C  C     0   0.534   1.3309   1.6101  -1.8388
 006  N30   N  NH1   0  -0.635   4.3250   0.5049   0.4695
 006  O30   O  OH1   0  -0.670   6.9156  -0.0546   0.9873
 006  C31   C  CR15  0  -0.135   4.6566  -0.7667   1.0486
 006  C32   C  CR56  0   0.110   4.7920  -1.9057   0.0679
 006  C33   C  CR16  0  -0.333   4.1019  -2.1351  -1.1083
 006  C34   C  CR16  0  -0.262   4.3904  -3.2877  -1.8345
 006  C35   C  CR15  0   0.012   6.0108  -0.7884   1.7781
 006  C36   C  CR56  0   0.105   5.7612  -2.7937   0.5213
 006  C37   C  CR16  0  -0.338   6.0461  -3.9422  -0.1983
 006  C38   C  CR16  0  -0.256   5.3508  -4.1849  -1.3803
 006  C39   C  CH2   0  -0.523   6.3591  -2.2857   1.8049
 006  C40   C  CR16  0  -0.241  -8.9148  -0.8617   0.9921
 006  O40   O  O     0  -0.467  -2.7713   1.2896   0.5352
 006  C41   C  CR16  0  -0.324  -7.7439  -1.1900   1.6582
 006  O41   O  O2    0  -0.479  -5.3924   1.0700   0.0398
 006  C42   C  CR6   0   0.034  -6.5406  -0.5618   1.3464
 006  C43   C  CH3   0  -0.727  -5.2769  -0.9064   2.0799
 006  C45   C  CR6   0   0.271  -6.5524   0.4088   0.3423
 006  C46   C  CR6   0   0.017  -7.7171   0.7609  -0.3402
 006  C47   C  CR16  0  -0.321  -8.8994   0.1119   0.0042
 006  C48   C  C     0   0.519  -3.0936   0.7767  -0.5200
 006  C49   C  CH2   0  -0.285  -4.5282   0.3960  -0.8388
 006  C50   C  CH2   0  -0.420   0.6382   3.2499  -0.1079
 006  N50   N  NT    0  -0.450   1.6157   2.4268  -0.8097
 006  O50   O  O     0  -0.460   2.1235   0.4690   0.9937
 006  S50   S  S2    0   0.041   1.4147   3.7044   1.4570
 006  C51   C  CT    0  -0.244   3.0762   3.5843   0.7018
 006  C52   C  CH3   0  -0.622   3.3707   4.8284  -0.1320
 006  C53   C  CH3   0  -0.651   4.1181   3.4257   1.7978
 006  C54   C  CH1   0  -0.183   2.9423   2.3640  -0.2296
 006  C55   C  C     0   0.587   3.0846   1.0130   0.4774
 006  HN2   H  HNH1  0   0.402  -2.5912   0.0407  -2.3467
 006  H20   H  HCH1  0   0.281  -0.6016   0.7111  -0.2812
 006  HO20  H  HOH1  0   0.451   0.5368   0.5026  -3.7930
 006  H21   H  HCH2  0   0.257  -0.4523  -1.3499  -2.5211
 006  H21A  H  HCH2  0   0.271   0.7993  -1.0317  -1.3254
 006  H23   H  HCR6  0   0.247  -2.4312  -2.6330  -1.9312
 006  H24   H  HCR6  0   0.253  -3.6261  -4.0348  -0.2988
 006  H25   H  HCR6  0   0.252  -2.8330  -4.1676   2.0421
 006  H26   H  HCR6  0   0.251  -0.8262  -2.8886   2.7294
 006  H27   H  HCR6  0   0.260   0.3589  -1.4728   1.0942
 006  H28   H  HCH1  0   0.280  -0.6643   2.3950  -2.1448
 006  HN30  H  HNH1  0   0.402   5.0506   0.9890  -0.0363
 006  HO30  H  HOH1  0   0.460   7.7511   0.0123   1.4589
 006  H31   H  HCR5  0   0.286   3.8760  -1.0107   1.7739
 006  H33   H  HCR6  0   0.252   3.3696  -1.4258  -1.4760
 006  H34   H  HCR6  0   0.253   3.8698  -3.4839  -2.7631
 006  H35   H  HCR5  0   0.235   5.9271  -0.3664   2.7851
 006  H37   H  HCR6  0   0.248   6.8032  -4.6382   0.1423
 006  H38   H  HCR6  0   0.253   5.5681  -5.0749  -1.9572
 006  H39   H  HCH2  0   0.262   7.4322  -2.4648   1.8974
 006  H39A  H  HCH2  0   0.256   5.8810  -2.7624   2.6667
 006  H41   H  HCR6  0   0.249  -7.7591  -1.9443   2.4356
 006  H43   H  HCH3  0   0.247  -4.5821  -1.4788   1.4611
 006  H43A  H  HCH3  0   0.249  -4.7422  -0.0162   2.4092
 006  H43B  H  HCH3  0   0.247  -5.4989  -1.5143   2.9556
 006  H44   H  HCH3  0   0.242  -7.0268   1.5516  -2.2296
 006  H44A  H  HCH3  0   0.245  -8.6850   1.9673  -1.8237
 006  H44B  H  HCH3  0   0.246  -7.3467   2.7773  -1.0153
 006  H47   H  HCR6  0   0.248  -9.8155   0.3706  -0.5132
 006  H49   H  HCH2  0   0.256  -4.6072  -0.6934  -0.7341
 006  H49A  H  HCH2  0   0.265  -4.7640   0.6301  -1.8841
 006  H50   H  HCH2  0   0.295   0.3889   4.1360  -0.6939
 006  H50A  H  HCH2  0   0.290  -0.2843   2.7182   0.1220
 006  H52   H  HCH3  0   0.250   3.3746   5.7172   0.4980
 006  H52A  H  HCH3  0   0.243   4.3529   4.7422  -0.6019
 006  H52B  H  HCH3  0   0.248   2.6353   4.9780  -0.9231
 006  H53   H  HCH3  0   0.252   3.9229   2.5766   2.4514
 006  H53A  H  HCH3  0   0.249   5.1112   3.3039   1.3624
 006  H53B  H  HCH3  0   0.257   4.1415   4.3240   2.4147
 006  H54   H  HCH1  0   0.304   3.7000   2.4507  -1.0137
 006  O21   O  O     0  -0.483   2.1946   0.9565  -2.4100
 006  H40   H  HCR6  0   0.251  -9.8413  -1.3598   1.2474
 006  C44   C  CH3   0  -0.714  -7.6907   1.8185  -1.4053

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
 006  N2   C48   single    1.346  0.020  1.462
 006  N2   C20   single    1.443  0.020  1.460
 006  N2   HN2   single    0.860  0.020  1.020
 006  C21  C20   single    1.536  0.020  1.520
 006  C20  C28   single    1.547  0.020  1.533
 006  C20  H20   single    0.970  0.020  1.090
 006  C28  O20   single    1.396  0.020  1.393
 006  O20  HO20  single    0.850  0.020  0.980
 006  C22  C21   single    1.503  0.020  1.534
 006  C21  H21   single    0.970  0.020  1.090
 006  C21  H21A  single    0.970  0.020  1.090
 006  C29  O21   double    1.224  0.020  1.185
 006  C27  C22   aromatic  1.393  0.020  1.388
 006  C22  C23   aromatic  1.393  0.020  1.385
 006  C24  C23   aromatic  1.389  0.020  1.390
 006  C23  H23   single    0.930  0.020  1.080
 006  C25  C24   aromatic  1.388  0.020  1.387
 006  C24  H24   single    0.930  0.020  1.080
 006  C26  C25   aromatic  1.389  0.020  1.385
 006  C25  H25   single    0.930  0.020  1.080
 006  C26  C27   aromatic  1.388  0.020  1.390
 006  C26  H26   single    0.930  0.020  1.080
 006  C27  H27   single    0.930  0.020  1.080
 006  C29  C28   single    1.522  0.020  1.539
 006  C28  H28   single    0.970  0.020  1.090
 006  N50  C29   single    1.344  0.020  1.473
 006  N30  C31   single    1.436  0.020  1.450
 006  N30  C55   single    1.340  0.020  1.476
 006  N30  HN30  single    0.860  0.020  1.020
 006  C35  O30   single    1.408  0.020  1.410
 006  O30  HO30  single    0.850  0.020  0.980
 006  C32  C31   single    1.509  0.020  1.569
 006  C31  C35   single    1.538  0.020  1.491
 006  C31  H31   single    0.970  0.020  1.090
 006  C33  C32   aromatic  1.383  0.020  1.393
 006  C32  C36   aromatic  1.390  0.020  1.413
 006  C34  C33   aromatic  1.393  0.020  1.398
 006  C33  H33   single    0.930  0.020  1.080
 006  C34  C38   aromatic  1.391  0.020  1.406
 006  C34  H34   single    0.930  0.020  1.080
 006  C39  C35   single    1.537  0.020  1.505
 006  C35  H35   single    0.970  0.020  1.090
 006  C37  C36   aromatic  1.385  0.020  1.395
 006  C36  C39   single    1.504  0.020  1.550
 006  C38  C37   aromatic  1.393  0.020  1.397
 006  C37  H37   single    0.930  0.020  1.080
 006  C38  H38   single    0.930  0.020  1.080
 006  C39  H39   single    0.970  0.020  1.090
 006  C39  H39A  single    0.970  0.020  1.090
 006  C40  C47   aromatic  1.387  0.020  1.386
 006  C40  C41   aromatic  1.387  0.020  1.385
 006  C40  H40   single    0.930  0.020  1.080
 006  C48  O40   double    1.217  0.020  1.177
 006  C41  C42   aromatic  1.393  0.020  1.390
 006  C41  H41   single    0.930  0.020  1.080
 006  C45  O41   single    1.369  0.020  1.413
 006  O41  C49   single    1.405  0.020  1.404
 006  C42  C45   aromatic  1.397  0.020  1.387
 006  C42  C43   single    1.501  0.020  1.510
 006  C43  H43   single    0.970  0.020  1.090
 006  C43  H43A  single    0.970  0.020  1.090
 006  C43  H43B  single    0.970  0.020  1.090
 006  C46  C44   single    1.501  0.020  1.529
 006  C44  H44   single    0.970  0.020  1.090
 006  C44  H44A  single    0.970  0.020  1.090
 006  C44  H44B  single    0.970  0.020  1.090
 006  C46  C45   aromatic  1.395  0.020  1.386
 006  C47  C46   aromatic  1.392  0.020  1.391
 006  C47  H47   single    0.930  0.020  1.080
 006  C49  C48   single    1.518  0.020  1.542
 006  C49  H49   single    0.970  0.020  1.090
 006  C49  H49A  single    0.970  0.020  1.090
 006  S50  C50   single    1.805  0.020  1.675
 006  C50  N50   single    1.458  0.020  1.387
 006  C50  H50   single    0.970  0.020  1.090
 006  C50  H50A  single    0.970  0.020  1.090
 006  C54  N50   single    1.449  0.020  1.741
 006  O50  C55   double    1.219  0.020  1.184
 006  C51  S50   single    1.829  0.020  1.691
 006  C53  C51   single    1.520  0.020  1.523
 006  C51  C54   single    1.541  0.020  1.407
 006  C51  C52   single    1.526  0.020  1.525
 006  C52  H52   single    0.970  0.020  1.090
 006  C52  H52A  single    0.970  0.020  1.090
 006  C52  H52B  single    0.970  0.020  1.090
 006  C53  H53   single    0.970  0.020  1.090
 006  C53  H53A  single    0.970  0.020  1.090
 006  C53  H53B  single    0.970  0.020  1.090
 006  C55  C54   single    1.531  0.020  1.424
 006  C54  H54   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
 006  HN2   N2   C48   118.58  3.000
 006  HN2   N2   C20   117.06  3.000
 006  C48   N2   C20   123.34  3.000
 006  H20   C20  C28   108.52  3.000
 006  H20   C20  C21   107.50  3.000
 006  C28   C20  C21   113.77  3.000
 006  H20   C20  N2    107.07  3.000
 006  C28   C20  N2    109.85  3.000
 006  C21   C20  N2    109.88  3.000
 006  HO20  O20  C28   107.84  3.000
 006  H21A  C21  H21   107.35  3.000
 006  H21A  C21  C22   109.81  3.000
 006  H21   C21  C22   110.03  3.000
 006  H21A  C21  C20   109.26  3.000
 006  H21   C21  C20   110.06  3.000
 006  C22   C21  C20   110.29  3.000
 006  C27   C22  C23   118.56  3.000
 006  C23   C22  C21   121.10  3.000
 006  C27   C22  C21   120.27  3.000
 006  H23   C23  C24   119.51  3.000
 006  H23   C23  C22   119.63  3.000
 006  C24   C23  C22   120.86  3.000
 006  H24   C24  C25   120.10  3.000
 006  H24   C24  C23   119.82  3.000
 006  C25   C24  C23   120.07  3.000
 006  H25   C25  C26   120.30  3.000
 006  H25   C25  C24   120.16  3.000
 006  C26   C25  C24   119.54  3.000
 006  H26   C26  C27   119.79  3.000
 006  H26   C26  C25   120.04  3.000
 006  C27   C26  C25   120.18  3.000
 006  H27   C27  C26   119.91  3.000
 006  H27   C27  C22   119.31  3.000
 006  C26   C27  C22   120.78  3.000
 006  H28   C28  C29   110.66  3.000
 006  H28   C28  O20   107.06  3.000
 006  C29   C28  O20   110.52  3.000
 006  H28   C28  C20   107.59  3.000
 006  C29   C28  C20   108.78  3.000
 006  O20   C28  C20   112.20  3.000
 006  N50   C29  C28   118.35  3.000
 006  N50   C29  O21   122.14  3.000
 006  C28   C29  O21   119.44  3.000
 006  HN30  N30  C55   119.13  3.000
 006  HN30  N30  C31   117.47  3.000
 006  C55   N30  C31   123.16  3.000
 006  HO30  O30  C35   108.61  3.000
 006  H31   C31  C35   108.11  3.000
 006  H31   C31  C32   109.08  3.000
 006  C35   C31  C32   102.62  3.000
 006  H31   C31  N30   107.47  3.000
 006  C35   C31  N30   114.02  3.000
 006  C32   C31  N30   115.28  3.000
 006  C36   C32  C33   121.28  3.000
 006  C36   C32  C31   109.43  3.000
 006  C33   C32  C31   129.28  3.000
 006  H33   C33  C34   120.31  3.000
 006  H33   C33  C32   121.15  3.000
 006  C34   C33  C32   118.52  3.000
 006  H34   C34  C38   119.70  3.000
 006  H34   C34  C33   119.85  3.000
 006  C38   C34  C33   120.45  3.000
 006  H35   C35  C39   112.13  3.000
 006  H35   C35  C31   111.31  3.000
 006  C39   C35  C31   102.79  3.000
 006  H35   C35  O30   111.39  3.000
 006  C39   C35  O30   111.82  3.000
 006  C31   C35  O30   106.98  3.000
 006  C39   C36  C37   129.91  3.000
 006  C39   C36  C32   109.85  3.000
 006  C37   C36  C32   120.23  3.000
 006  H37   C37  C38   120.25  3.000
 006  H37   C37  C36   120.88  3.000
 006  C38   C37  C36   118.87  3.000
 006  H38   C38  C37   119.69  3.000
 006  H38   C38  C34   119.67  3.000
 006  C37   C38  C34   120.63  3.000
 006  H39A  C39  H39   106.92  3.000
 006  H39A  C39  C36   110.55  3.000
 006  H39   C39  C36   114.05  3.000
 006  H39A  C39  C35   109.80  3.000
 006  H39   C39  C35   112.58  3.000
 006  C36   C39  C35   102.94  3.000
 006  H40   C40  C47   120.03  3.000
 006  H40   C40  C41   120.04  3.000
 006  C47   C40  C41   119.93  3.000
 006  H41   C41  C42   119.14  3.000
 006  H41   C41  C40   119.85  3.000
 006  C42   C41  C40   121.01  3.000
 006  C49   O41  C45   115.32  3.000
 006  C45   C42  C43   121.20  3.000
 006  C43   C42  C41   120.95  3.000
 006  C45   C42  C41   117.85  3.000
 006  H43B  C43  H43A  108.25  3.000
 006  H43B  C43  H43   107.02  3.000
 006  H43A  C43  H43   106.69  3.000
 006  H43B  C43  C42   110.46  3.000
 006  H43A  C43  C42   111.91  3.000
 006  H43   C43  C42   112.27  3.000
 006  C46   C45  C42   122.29  3.000
 006  C46   C45  O41   118.51  3.000
 006  C42   C45  O41   119.16  3.000
 006  C47   C46  C45   118.06  3.000
 006  C47   C46  C44   121.26  3.000
 006  C45   C46  C44   120.68  3.000
 006  H47   C47  C46   119.25  3.000
 006  H47   C47  C40   119.89  3.000
 006  C46   C47  C40   120.86  3.000
 006  C49   C48  O40   122.56  3.000
 006  C49   C48  N2    113.19  3.000
 006  O40   C48  N2    124.22  3.000
 006  H49A  C49  H49   106.70  3.000
 006  H49A  C49  C48   110.47  3.000
 006  H49   C49  C48   107.28  3.000
 006  H49A  C49  O41   111.19  3.000
 006  H49   C49  O41   111.86  3.000
 006  C48   C49  O41   109.25  3.000
 006  H50A  C50  H50   108.43  3.000
 006  H50A  C50  S50   107.71  3.000
 006  H50   C50  S50   111.06  3.000
 006  H50A  C50  N50   113.19  3.000
 006  H50   C50  N50   110.68  3.000
 006  S50   C50  N50   105.73  3.000
 006  C54   N50  C50   116.45  3.000
 006  C54   N50  C29   118.29  3.000
 006  C50   N50  C29   124.72  3.000
 006  C51   S50  C50    90.93  3.000
 006  C54   C51  C53   114.37  3.000
 006  C54   C51  C52   109.39  3.000
 006  C53   C51  C52   110.28  3.000
 006  C52   C51  S50   110.32  3.000
 006  C54   C51  S50   102.86  3.000
 006  C53   C51  S50   109.37  3.000
 006  H52B  C52  H52A  107.77  3.000
 006  H52B  C52  H52   108.06  3.000
 006  H52A  C52  H52   108.05  3.000
 006  H52B  C52  C51   112.21  3.000
 006  H52A  C52  C51   110.13  3.000
 006  H52   C52  C51   110.47  3.000
 006  H53B  C53  H53A  107.36  3.000
 006  H53B  C53  H53   107.86  3.000
 006  H53A  C53  H53   108.39  3.000
 006  H53B  C53  C51   109.68  3.000
 006  H53A  C53  C51   110.35  3.000
 006  H53   C53  C51   113.02  3.000
 006  H54   C54  C55   109.67  3.000
 006  H54   C54  C51   108.08  3.000
 006  C55   C54  C51   114.29  3.000
 006  H54   C54  N50   110.11  3.000
 006  C55   C54  N50   107.94  3.000
 006  C51   C54  N50   106.69  3.000
 006  C54   C55  O50   121.06  3.000
 006  C54   C55  N30   114.69  3.000
 006  O50   C55  N30   124.25  3.000
 006  H44B  C44  H44A  107.77  3.000
 006  H44B  C44  H44   107.04  3.000
 006  H44A  C44  H44   107.37  3.000
 006  H44B  C44  C46   111.79  3.000
 006  H44A  C44  C46   110.67  3.000
 006  H44   C44  C46   111.98  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
 006  CONST_01  C25   C26  C27  C22     0.00   0.0  0
 006  CONST_02  C25   C24  C23  C22     0.00   0.0  0
 006  CONST_03  C26   C27  C22  C23     0.00   0.0  0
 006  CONST_04  C26   C25  C24  C23     0.00   0.0  0
 006  CONST_05  C27   C22  C23  C24     0.00   0.0  0
 006  CONST_06  C27   C26  C25  C24     0.00   0.0  0
 006  CONST_07  C38   C34  C33  C32     0.00   0.0  0
 006  CONST_08  C38   C37  C36  C32     0.00   0.0  0
 006  CONST_09  C37   C36  C32  C33     0.00   0.0  0
 006  CONST_10  C37   C38  C34  C33     0.00   0.0  0
 006  CONST_11  C36   C32  C33  C34     0.00   0.0  0
 006  CONST_12  C36   C37  C38  C34     0.00   0.0  0
 006  CONST_13  C45   C46  C47  C40     0.00   0.0  0
 006  CONST_14  C45   C42  C41  C40     0.00   0.0  0
 006  CONST_15  C46   C47  C40  C41     0.00   0.0  0
 006  CONST_16  C46   C45  C42  C41     0.00   0.0  0
 006  CONST_17  C47   C40  C41  C42     0.00   0.0  0
 006  CONST_18  C47   C46  C45  C42     0.00   0.0  0
 006  CONST_19  C26   C27  C22  C21   180.00   0.0  0
 006  CONST_20  C24   C23  C22  C21   180.00   0.0  0
 006  CONST_21  C44   C46  C47  C40   180.00   0.0  0
 006  CONST_22  C43   C42  C41  C40   180.00   0.0  0
 006  CONST_23  O41   C45  C42  C41   180.00   0.0  0
 006  CONST_24  C47   C46  C45  O41   180.00   0.0  0
 006  CONST_25  C44   C46  C45  C42   180.00   0.0  0
 006  CONST_26  C46   C45  C42  C43   180.00   0.0  0
 006  CONST_27  H26   C26  C27  C22   180.00   0.0  0
 006  CONST_28  H24   C24  C23  C22   180.00   0.0  0
 006  CONST_29  H27   C27  C22  C23   180.00   0.0  0
 006  CONST_30  H25   C25  C24  C23   180.00   0.0  0
 006  CONST_31  H26   C26  C25  C24   180.00   0.0  0
 006  CONST_32  H23   C23  C24  C25   180.00   0.0  0
 006  CONST_33  H27   C27  C26  C25   180.00   0.0  0
 006  CONST_34  H24   C24  C25  C26   180.00   0.0  0
 006  CONST_35  H23   C23  C22  C27   180.00   0.0  0
 006  CONST_36  H25   C25  C26  C27   180.00   0.0  0
 006  CONST_37  H33   C33  C32  C31     0.00   0.0  0
 006  CONST_38  H34   C34  C33  C32   180.00   0.0  0
 006  CONST_39  H37   C37  C36  C32   180.00   0.0  0
 006  CONST_40  H38   C38  C34  C33   180.00   0.0  0
 006  CONST_41  H37   C37  C38  C34   180.00   0.0  0
 006  CONST_42  H33   C33  C32  C36   180.00   0.0  0
 006  CONST_43  H38   C38  C37  C36   180.00   0.0  0
 006  CONST_44  H34   C34  C38  C37   180.00   0.0  0
 006  CONST_45  H33   C33  C34  C38   180.00   0.0  0
 006  CONST_46  H37   C37  C36  C39     0.00   0.0  0
 006  CONST_47  H47   C47  C40  C41   180.00   0.0  0
 006  CONST_48  H40   C40  C41  C42   180.00   0.0  0
 006  CONST_49  H41   C41  C42  C45   180.00   0.0  0
 006  CONST_50  H47   C47  C46  C45   180.00   0.0  0
 006  CONST_51  H40   C40  C47  C46   180.00   0.0  0
 006  CONST_52  H41   C41  C40  C47   180.00   0.0  0
 006  CONST_53  C50   N50  C29  O21   180.00   0.0  0
 006  CONST_54  C54   N50  C29  O21     0.00   0.0  0
 006  CONST_55  C50   N50  C29  C28     0.00   0.0  0
 006  CONST_56  C54   N50  C29  C28   180.00   0.0  0
 006  CONST_57  C54   C55  N30  C31   180.00   0.0  0
 006  CONST_58  O50   C55  N30  C31     0.00   0.0  0
 006  CONST_59  HN30  N30  C55  C54     0.00   0.0  0
 006  CONST_60  O40   C48  N2   C20     0.00   0.0  0
 006  CONST_61  C49   C48  N2   C20   180.00   0.0  0
 006  CONST_62  HN2   N2   C48  O40   180.00   0.0  0
 006  CONST_63  HN2   N2   C48  C49     0.00   0.0  0
 006  CONST_64  HN30  N30  C55  O50   180.00   0.0  0
 006  Var_01    C35   C39  C36  C32   -19.97  30.0  1
 006  Var_02    C37   C36  C39  C35   159.78  30.0  1
 006  Var_03    C54   C51  S50  C50   -38.35  30.0  1
 006  Var_04    C51   S50  C50  N50    28.06  30.0  1
 006  Var_05    C54   N50  C50  S50    -9.23  30.0  1
 006  Var_06    S50   C50  N50  C29   162.21  30.0  1
 006  Var_07    C53   C51  S50  C50  -160.29  30.0  1
 006  Var_08    C52   C51  S50  C50    78.24  30.0  1
 006  Var_09    H39   C39  C36  C32  -142.24  30.0  1
 006  Var_10    H39A  C39  C36  C32    97.25  30.0  1
 006  Var_11    H39   C39  C36  C37    37.51  30.0  1
 006  Var_12    H39A  C39  C36  C37   -83.00  30.0  1
 006  Var_13    H50   C50  S50  C51   -92.05  30.0  1
 006  Var_14    H50A  C50  S50  C51   149.36  30.0  1
 006  Var_15    H50   C50  N50  C54   111.13  30.0  1
 006  Var_16    H50A  C50  N50  C54  -126.91  30.0  1
 006  Var_17    C27   C22  C21  C20   -81.61  30.0  3
 006  Var_18    C23   C22  C21  C20    95.22  30.0  3
 006  Var_19    C49   O41  C45  C42    82.91  30.0  2
 006  Var_20    C49   O41  C45  C46   -99.02  30.0  2
 006  Var_21    H21   C21  C22  C23   -26.37  30.0  2
 006  Var_22    H21A  C21  C22  C23  -144.32  30.0  2
 006  Var_23    H21   C21  C22  C27   156.80  30.0  2
 006  Var_24    H21A  C21  C22  C27    38.85  30.0  2
 006  Var_25    H50   C50  N50  C29   -77.43  30.0  1
 006  Var_26    H50A  C50  N50  C29    44.53  30.0  1
 006  Var_27    H43   C43  C42  C41   107.99  30.0  2
 006  Var_28    H43A  C43  C42  C41  -132.06  30.0  2
 006  Var_29    H43B  C43  C42  C41   -11.37  30.0  2
 006  Var_30    H43   C43  C42  C45   -72.80  30.0  2
 006  Var_31    H43A  C43  C42  C45    47.15  30.0  2
 006  Var_32    H43B  C43  C42  C45   167.84  30.0  2
 006  Var_33    H44   C44  C46  C45    60.64  30.0  2
 006  Var_34    H44A  C44  C46  C45  -179.60  30.0  2
 006  Var_35    H44B  C44  C46  C45   -59.47  30.0  2
 006  Var_36    H44   C44  C46  C47  -119.91  30.0  2
 006  Var_37    H44A  C44  C46  C47    -0.15  30.0  2
 006  Var_38    H44B  C44  C46  C47   119.98  30.0  2
 006  Var_39    H53   C53  C51  S50    55.72  30.0  3
 006  Var_40    H53A  C53  C51  S50   177.26  30.0  3
 006  Var_41    H53B  C53  C51  S50   -64.67  30.0  3
 006  Var_42    H52   C52  C51  S50    62.14  30.0  3
 006  Var_43    H52A  C52  C51  S50  -178.57  30.0  3
 006  Var_44    H52B  C52  C51  S50   -58.51  30.0  3
 006  Var_45    H53   C53  C51  C54   -59.02  30.0  3
 006  Var_46    H53A  C53  C51  C54    62.52  30.0  3
 006  Var_47    H53B  C53  C51  C54  -179.40  30.0  3
 006  Var_48    H52   C52  C51  C54   174.61  30.0  3
 006  Var_49    H52A  C52  C51  C54   -66.11  30.0  3
 006  Var_50    H52B  C52  C51  C54    53.95  30.0  3
 006  Var_51    C48   C49  O41  C45  -149.38  30.0  3
 006  Var_52    H49   C49  O41  C45   -30.76  30.0  3
 006  Var_53    H49A  C49  O41  C45    88.43  30.0  3
 006  Var_54    H53   C53  C51  C52   177.21  30.0  3
 006  Var_55    H53A  C53  C51  C52   -61.25  30.0  3
 006  Var_56    H53B  C53  C51  C52    56.82  30.0  3
 006  Var_57    H52   C52  C51  C53   -58.78  30.0  3
 006  Var_58    H52A  C52  C51  C53    60.50  30.0  3
 006  Var_59    H52B  C52  C51  C53  -179.44  30.0  3
 006  Var_60    O41   C49  C48  N2   -164.58  30.0  1
 006  Var_61    O41   C49  C48  O40    17.42  30.0  1
 006  Var_62    H49   C49  C48  N2     73.97  30.0  1
 006  Var_63    H49A  C49  C48  N2    -41.97  30.0  1
 006  Var_64    H49   C49  C48  O40  -104.02  30.0  1
 006  Var_65    H49A  C49  C48  O40   140.04  30.0  1

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
 006  chir_01  C20  N2   C21  C28  negativ
 006  chir_02  C28  O20  C20  C29  negativ
 006  chir_03  C31  N30  C32  C35  negativ
 006  chir_04  C35  O30  C31  C39  negativ
 006  chir_05  C54  N50  C51  C55  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
 006  plan-1  C21   0.020
 006  plan-1  C22   0.020
 006  plan-1  C23   0.020
 006  plan-1  C24   0.020
 006  plan-1  C25   0.020
 006  plan-1  C26   0.020
 006  plan-1  C27   0.020
 006  plan-1  H23   0.020
 006  plan-1  H24   0.020
 006  plan-1  H25   0.020
 006  plan-1  H26   0.020
 006  plan-1  H27   0.020
 006  plan-2  C31   0.020
 006  plan-2  C32   0.020
 006  plan-2  C33   0.020
 006  plan-2  C34   0.020
 006  plan-2  C36   0.020
 006  plan-2  C37   0.020
 006  plan-2  C38   0.020
 006  plan-2  C39   0.020
 006  plan-2  H33   0.020
 006  plan-2  H34   0.020
 006  plan-2  H37   0.020
 006  plan-2  H38   0.020
 006  plan-3  C40   0.020
 006  plan-3  C41   0.020
 006  plan-3  O41   0.020
 006  plan-3  C42   0.020
 006  plan-3  C43   0.020
 006  plan-3  C45   0.020
 006  plan-3  C46   0.020
 006  plan-3  C47   0.020
 006  plan-3  H41   0.020
 006  plan-3  H47   0.020
 006  plan-3  H40   0.020
 006  plan-3  C44   0.020
 006  plan-4  C28   0.020
 006  plan-4  C29   0.020
 006  plan-4  C50   0.020
 006  plan-4  N50   0.020
 006  plan-4  C54   0.020
 006  plan-4  O21   0.020
 006  plan-5  N2    0.020
 006  plan-5  C20   0.020
 006  plan-5  O40   0.020
 006  plan-5  C48   0.020
 006  plan-5  C49   0.020
 006  plan-5  HN2   0.020
 006  plan-6  N30   0.020
 006  plan-6  C31   0.020
 006  plan-6  O50   0.020
 006  plan-6  C54   0.020
 006  plan-6  C55   0.020
 006  plan-6  HN30  0.020

