# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 03:53:31 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: benzyl [(1S)-1-{[2-({2-[(1S)-1-{[(benzyloxy)carbonyl]amino}-3-methylbutyl]-1,3-thiazol-4-yl}carbonyl)hydrazino]carbonyl}-3-methylbutyl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)OCc3ccccc3
#
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
 IN6  IN6  'benzyl [(1S)-1-{[2-({2-[(1S)-1-{[(benzyloxy)carbonyl]amino}-3-methylbutyl]-1,3-thiazol-4-yl}carbonyl)hydrazino]carbonyl}-3-methylbutyl]carbamate (non-preferred name)'  ligand  82  43  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_IN6
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
 IN6  C1    C  CR16  0  -0.261   0.5206   1.2225  -11.6548
 IN6  C2    C  CR16  0  -0.242  -0.8300   1.2301  -11.3342
 IN6  C3    C  CR16  0  -0.295  -1.2339   1.5171  -10.0365
 IN6  C4    C  CR6   0   0.078  -0.2949   1.8036   -9.0514
 IN6  C5    C  CR16  0  -0.284   1.0582   1.7937   -9.3812
 IN6  C6    C  CR16  0  -0.243   1.4655   1.5045  -10.6753
 IN6  C7    C  CH2   0  -0.242  -0.7264   2.0982   -7.6475
 IN6  O8    O  O2    0  -0.475  -0.5726   0.8838   -6.8989
 IN6  C9    C  C     0   0.771  -0.8305   0.9428   -5.5932
 IN6  O10   O  O     0  -0.506  -1.1918   1.9398   -5.0054
 IN6  C11   C  CH1   0  -0.143  -0.8859  -0.4595   -3.6008
 IN6  C12   C  CH2   0  -0.437  -1.0347  -1.9539   -3.3040
 IN6  C14   C  CH1   0  -0.240  -2.2144  -2.6340   -4.0024
 IN6  C15   C  CH3   0  -0.651  -2.1846  -4.1297   -3.7009
 IN6  C16   C  CH3   0  -0.662  -3.5536  -2.0337   -3.5886
 IN6  C17   C  CR5   0   0.089   0.2197   0.1232   -2.7665
 IN6  S18   S  S2    0   0.261   1.7963   0.3798   -3.4340
 IN6  N19   N  N     0  -0.405   0.1227   0.4144   -1.5150
 IN6  C20   C  CR5   0   0.216   1.3136   0.8608   -1.0152
 IN6  N24   N  NH1   0  -0.684  -0.6279  -0.2560   -5.0041
 IN6  C42   C  CR15  0  -0.517   2.3397   0.9096   -1.9068
 IN6  C21   C  C     0   0.498   1.4410   1.2632    0.4033
 IN6  O22   O  O     0  -0.457   2.4904   1.6432    0.8851
 IN6  C1'   C  CR16  0  -0.293  -0.8743  -5.4106    9.6196
 IN6  C2'   C  CR16  0  -0.248  -1.2846  -4.1819   10.1203
 IN6  C3'   C  CR16  0  -0.297  -1.5838  -3.1428    9.2496
 IN6  C4'   C  CR6   0   0.070  -1.4778  -3.3203    7.8735
 IN6  C5'   C  CR16  0  -0.300  -1.0661  -4.5550    7.3798
 IN6  C6'   C  CR16  0  -0.277  -0.7663  -5.5963    8.2471
 IN6  C7'   C  CH2   0  -0.299  -1.7733  -2.1893    6.9366
 IN6  O8'   O  O2    0  -0.486  -0.5352  -1.5021    6.7090
 IN6  C9'   C  C     0   0.745  -0.5524  -0.5018    5.8278
 IN6  OA'   O  O     0  -0.538  -1.5367  -0.1441    5.2129
 IN6  CB'   C  CH1   0  -0.221   0.8871   1.0974    4.7325
 IN6  CC'   C  CH2   0  -0.490   2.3021   1.6652    4.8702
 IN6  CE'   C  CH1   0  -0.229   2.6078   2.3109    6.2243
 IN6  CF'   C  CH3   0  -0.773   4.0467   2.8181    6.2239
 IN6  CG'   C  CH3   0  -0.791   1.6355   3.4359    6.5590
 IN6  CH'   C  C     0   0.549   0.7285   0.5334    3.3234
 IN6  OI'   O  O     0  -0.483   1.0261  -0.6034    3.0270
 IN6  NJ'   N  NH1   0  -0.511   0.2606   1.4395    2.4303
 IN6  NK'   N  NH1   0  -0.522   0.2817   1.1804    1.0990
 IN6  NO'   N  NH1   0  -0.676   0.6592   0.0771    5.7170
 IN6  H1    H  HCR6  0   0.259   0.8369   1.0003  -12.6657
 IN6  H2    H  HCR6  0   0.259  -1.5701   1.0142  -12.0938
 IN6  H3    H  HCR6  0   0.255  -2.2893   1.5240   -9.7905
 IN6  H5    H  HCR6  0   0.254   1.7982   2.0199   -8.6222
 IN6  H6    H  HCR6  0   0.258   2.5195   1.5025  -10.9210
 IN6  H71   H  HCH2  0   0.251  -1.7678   2.4246   -7.6205
 IN6  H72   H  HCH2  0   0.251  -0.1099   2.8855   -7.2094
 IN6  H11   H  HCH1  0   0.286  -1.8041   0.0587   -3.3132
 IN6  H121  H  HCH2  0   0.243  -0.1020  -2.4582   -3.5782
 IN6  H122  H  HCH2  0   0.254  -1.1413  -2.0688   -2.2220
 IN6  H14   H  HCH1  0   0.223  -2.1045  -2.5112   -5.0854
 IN6  H151  H  HCH3  0   0.228  -1.2413  -4.5833   -4.0102
 IN6  H152  H  HCH3  0   0.217  -2.3083  -4.3143   -2.6313
 IN6  H153  H  HCH3  0   0.230  -2.9907  -4.6486   -4.2215
 IN6  H161  H  HCH3  0   0.219  -3.6943  -2.1063   -2.5074
 IN6  H162  H  HCH3  0   0.230  -3.6485  -0.9828   -3.8658
 IN6  H163  H  HCH3  0   0.234  -4.3775  -2.5653   -4.0666
 IN6  HN4   H  HNH1  0   0.409  -0.3500  -1.0438   -5.5696
 IN6  H42   H  HCR5  0   0.316   3.3552   1.2324   -1.7411
 IN6  H2'   H  HCR6  0   0.253  -1.3737  -4.0329   11.1885
 IN6  H3'   H  HCR6  0   0.251  -1.9091  -2.1874    9.6440
 IN6  H5'   H  HCR6  0   0.250  -0.9847  -4.7060    6.3098
 IN6  H6'   H  HCR6  0   0.302  -0.4500  -6.5530    7.8523
 IN6  H7'1  H  HCH2  0   0.294  -2.5031  -1.5052    7.3746
 IN6  H7'2  H  HCH2  0   0.292  -2.1761  -2.5609    5.9925
 IN6  H11'  H  HCH1  0   0.333   0.1625   1.9048    4.8746
 IN6  H12A  H  HCH2  0   0.291   2.4461   2.4080    4.0801
 IN6  H12B  H  HCH2  0   0.285   3.0254   0.8659    4.6786
 IN6  H14'  H  HCH1  0   0.240   2.5259   1.5463    7.0041
 IN6  H15A  H  HCH3  0   0.241   4.3186   3.2247    7.1989
 IN6  H15B  H  HCH3  0   0.265   4.7511   2.0178    5.9895
 IN6  H15C  H  HCH3  0   0.267   4.1849   3.6092    5.4830
 IN6  H16A  H  HCH3  0   0.285   1.6241   4.1931    5.7713
 IN6  H16B  H  HCH3  0   0.265   0.6144   3.0749    6.6906
 IN6  H16C  H  HCH3  0   0.252   1.9219   3.9290    7.4891
 IN6  HN9   H  HNH1  0   0.471   0.0747   2.3925    2.7068
 IN6  HN0   H  HNH1  0   0.446  -0.5487   0.7917    0.6758
 IN6  HN2   H  HNH1  0   0.443   1.4539  -0.3630    6.1540
 IN6  H1'   H  HCR6  0   0.298  -0.6431  -6.2227   10.2967

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
 IN6  C1   C2    aromatic  1.388  0.020  1.388
 IN6  C1   C6    aromatic  1.390  0.020  1.390
 IN6  C1   H1    single    0.930  0.020  1.080
 IN6  C2   C3    aromatic  1.389  0.020  1.389
 IN6  C2   H2    single    0.930  0.020  1.080
 IN6  C3   C4    aromatic  1.391  0.020  1.391
 IN6  C3   H3    single    0.930  0.020  1.080
 IN6  C4   C5    aromatic  1.393  0.020  1.393
 IN6  C4   C7    single    1.498  0.020  1.498
 IN6  C5   C6    aromatic  1.387  0.020  1.387
 IN6  C5   H5    single    0.930  0.020  1.080
 IN6  C6   H6    single    0.930  0.020  1.080
 IN6  C7   O8    single    1.435  0.020  1.435
 IN6  C7   H71   single    0.970  0.020  1.090
 IN6  C7   H72   single    0.970  0.020  1.090
 IN6  O8   C9    single    1.332  0.020  1.332
 IN6  C9   O10   double    1.212  0.020  1.212
 IN6  C9   N24   single    1.351  0.020  1.351
 IN6  C11  C12   single    1.531  0.020  1.531
 IN6  C11  C17   single    1.503  0.020  1.503
 IN6  C11  N24   single    1.441  0.020  1.441
 IN6  C11  H11   single    0.970  0.020  1.090
 IN6  C12  C14   single    1.530  0.020  1.530
 IN6  C12  H121  single    0.970  0.020  1.090
 IN6  C12  H122  single    0.970  0.020  1.090
 IN6  C14  C15   single    1.526  0.020  1.526
 IN6  C14  C16   single    1.525  0.020  1.525
 IN6  C14  H14   single    0.970  0.020  1.090
 IN6  C15  H151  single    0.970  0.020  1.090
 IN6  C15  H152  single    0.970  0.020  1.090
 IN6  C15  H153  single    0.970  0.020  1.090
 IN6  C16  H161  single    0.970  0.020  1.090
 IN6  C16  H162  single    0.970  0.020  1.090
 IN6  C16  H163  single    0.970  0.020  1.090
 IN6  C17  S18   aromatic  1.731  0.020  1.731
 IN6  C17  N19   aromatic  1.289  0.020  1.289
 IN6  S18  C42   aromatic  1.705  0.020  1.705
 IN6  N19  C20   aromatic  1.367  0.020  1.367
 IN6  C20  C42   aromatic  1.360  0.020  1.360
 IN6  C20  C21   single    1.480  0.020  1.480
 IN6  N24  HN4   single    0.860  0.020  1.020
 IN6  C42  H42   single    0.930  0.020  1.080
 IN6  C21  O22   double    1.216  0.020  1.216
 IN6  C21  NK'   single    1.355  0.020  1.355
 IN6  C1'  C2'   aromatic  1.389  0.020  1.389
 IN6  C1'  C6'   aromatic  1.389  0.020  1.389
 IN6  C1'  H1'   single    0.930  0.020  1.080
 IN6  C2'  C3'   aromatic  1.388  0.020  1.388
 IN6  C2'  H2'   single    0.930  0.020  1.080
 IN6  C3'  C4'   aromatic  1.392  0.020  1.392
 IN6  C3'  H3'   single    0.930  0.020  1.080
 IN6  C4'  C5'   aromatic  1.392  0.020  1.392
 IN6  C4'  C7'   single    1.498  0.020  1.498
 IN6  C5'  C6'   aromatic  1.388  0.020  1.388
 IN6  C5'  H5'   single    0.930  0.020  1.080
 IN6  C6'  H6'   single    0.930  0.020  1.080
 IN6  C7'  O8'   single    1.434  0.020  1.434
 IN6  C7'  H7'1  single    0.970  0.020  1.090
 IN6  C7'  H7'2  single    0.970  0.020  1.090
 IN6  O8'  C9'   single    1.333  0.020  1.333
 IN6  C9'  OA'   double    1.214  0.020  1.214
 IN6  C9'  NO'   single    1.347  0.020  1.347
 IN6  CB'  CC'   single    1.531  0.020  1.531
 IN6  CB'  CH'   single    1.526  0.020  1.526
 IN6  CB'  NO'   single    1.436  0.020  1.436
 IN6  CB'  H11'  single    0.970  0.020  1.090
 IN6  CC'  CE'   single    1.531  0.020  1.531
 IN6  CC'  H12A  single    0.970  0.020  1.090
 IN6  CC'  H12B  single    0.970  0.020  1.090
 IN6  CE'  CF'   single    1.526  0.020  1.526
 IN6  CE'  CG'   single    1.524  0.020  1.524
 IN6  CE'  H14'  single    0.970  0.020  1.090
 IN6  CF'  H15A  single    0.970  0.020  1.090
 IN6  CF'  H15B  single    0.970  0.020  1.090
 IN6  CF'  H15C  single    0.970  0.020  1.090
 IN6  CG'  H16A  single    0.970  0.020  1.090
 IN6  CG'  H16B  single    0.970  0.020  1.090
 IN6  CG'  H16C  single    0.970  0.020  1.090
 IN6  CH'  OI'   double    1.212  0.020  1.212
 IN6  CH'  NJ'   single    1.356  0.020  1.356
 IN6  NJ'  NK'   single    1.356  0.020  1.356
 IN6  NJ'  HN9   single    0.860  0.020  1.020
 IN6  NK'  HN0   single    0.860  0.020  1.020
 IN6  NO'  HN2   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
 IN6  H1    C1   C6    120.08  3.000
 IN6  H1    C1   C2    120.08  3.000
 IN6  C6    C1   C2    119.84  3.000
 IN6  H2    C2   C3    119.87  3.000
 IN6  H2    C2   C1    120.14  3.000
 IN6  C3    C2   C1    119.99  3.000
 IN6  H3    C3   C4    119.70  3.000
 IN6  H3    C3   C2    119.77  3.000
 IN6  C4    C3   C2    120.53  3.000
 IN6  C7    C4   C5    120.21  3.000
 IN6  C7    C4   C3    120.65  3.000
 IN6  C5    C4   C3    119.13  3.000
 IN6  H5    C5   C6    119.76  3.000
 IN6  H5    C5   C4    119.73  3.000
 IN6  C6    C5   C4    120.50  3.000
 IN6  H6    C6   C5    119.87  3.000
 IN6  H6    C6   C1    120.11  3.000
 IN6  C5    C6   C1    120.01  3.000
 IN6  H72   C7   H71   108.25  3.000
 IN6  H72   C7   O8    109.91  3.000
 IN6  H71   C7   O8    110.02  3.000
 IN6  H72   C7   C4    110.81  3.000
 IN6  H71   C7   C4    110.90  3.000
 IN6  O8    C7   C4    106.95  3.000
 IN6  C9    O8   C7    116.94  3.000
 IN6  N24   C9   O10   124.26  3.000
 IN6  N24   C9   O8    111.04  3.000
 IN6  O10   C9   O8    124.70  3.000
 IN6  H11   C11  N24   109.86  3.000
 IN6  H11   C11  C17   106.75  3.000
 IN6  N24   C11  C17   110.75  3.000
 IN6  H11   C11  C12   109.28  3.000
 IN6  N24   C11  C12   110.12  3.000
 IN6  C17   C11  C12   110.02  3.000
 IN6  H122  C12  H121  106.40  3.000
 IN6  H122  C12  C14   109.26  3.000
 IN6  H121  C12  C14   109.73  3.000
 IN6  H122  C12  C11   107.69  3.000
 IN6  H121  C12  C11   108.55  3.000
 IN6  C14   C12  C11   114.85  3.000
 IN6  H14   C14  C16   108.20  3.000
 IN6  H14   C14  C15   107.66  3.000
 IN6  C16   C14  C15   110.45  3.000
 IN6  H14   C14  C12   108.90  3.000
 IN6  C16   C14  C12   112.22  3.000
 IN6  C15   C14  C12   109.29  3.000
 IN6  H153  C15  H152  107.65  3.000
 IN6  H153  C15  H151  107.80  3.000
 IN6  H152  C15  H151  107.77  3.000
 IN6  H153  C15  C14   110.94  3.000
 IN6  H152  C15  C14   110.91  3.000
 IN6  H151  C15  C14   111.61  3.000
 IN6  H163  C16  H162  107.00  3.000
 IN6  H163  C16  H161  107.70  3.000
 IN6  H162  C16  H161  107.70  3.000
 IN6  H163  C16  C14   110.65  3.000
 IN6  H162  C16  C14   112.75  3.000
 IN6  H161  C16  C14   110.82  3.000
 IN6  N19   C17  S18   114.18  3.000
 IN6  N19   C17  C11   124.85  3.000
 IN6  S18   C17  C11   120.89  3.000
 IN6  C42   S18  C17    89.48  3.000
 IN6  C20   N19  C17   111.31  3.000
 IN6  C21   C20  C42   123.61  3.000
 IN6  C21   C20  N19   120.96  3.000
 IN6  C42   C20  N19   115.43  3.000
 IN6  HN4   N24  C11   119.01  3.000
 IN6  HN4   N24  C9    119.33  3.000
 IN6  C11   N24  C9    121.53  3.000
 IN6  H42   C42  C20   128.34  3.000
 IN6  H42   C42  S18   122.05  3.000
 IN6  C20   C42  S18   109.60  3.000
 IN6  NK'   C21  O22   123.67  3.000
 IN6  NK'   C21  C20   113.70  3.000
 IN6  O22   C21  C20   122.63  3.000
 IN6  H1'   C1'  C6'   120.08  3.000
 IN6  H1'   C1'  C2'   120.09  3.000
 IN6  C6'   C1'  C2'   119.83  3.000
 IN6  H2'   C2'  C3'   119.88  3.000
 IN6  H2'   C2'  C1'   120.13  3.000
 IN6  C3'   C2'  C1'   119.98  3.000
 IN6  H3'   C3'  C4'   119.69  3.000
 IN6  H3'   C3'  C2'   119.76  3.000
 IN6  C4'   C3'  C2'   120.55  3.000
 IN6  C7'   C4'  C5'   120.41  3.000
 IN6  C7'   C4'  C3'   120.47  3.000
 IN6  C5'   C4'  C3'   119.10  3.000
 IN6  H5'   C5'  C6'   119.75  3.000
 IN6  H5'   C5'  C4'   119.73  3.000
 IN6  C6'   C5'  C4'   120.51  3.000
 IN6  H6'   C6'  C5'   119.89  3.000
 IN6  H6'   C6'  C1'   120.09  3.000
 IN6  C5'   C6'  C1'   120.02  3.000
 IN6  H7'2  C7'  H7'1  108.28  3.000
 IN6  H7'2  C7'  O8'   110.14  3.000
 IN6  H7'1  C7'  O8'   109.90  3.000
 IN6  H7'2  C7'  C4'   110.89  3.000
 IN6  H7'1  C7'  C4'   110.73  3.000
 IN6  O8'   C7'  C4'   106.90  3.000
 IN6  C9'   O8'  C7'   116.95  3.000
 IN6  NO'   C9'  OA'   124.10  3.000
 IN6  NO'   C9'  O8'   111.41  3.000
 IN6  OA'   C9'  O8'   124.48  3.000
 IN6  H11'  CB'  NO'   109.28  3.000
 IN6  H11'  CB'  CH'   108.90  3.000
 IN6  NO'   CB'  CH'   110.73  3.000
 IN6  H11'  CB'  CC'   109.07  3.000
 IN6  NO'   CB'  CC'   110.40  3.000
 IN6  CH'   CB'  CC'   108.44  3.000
 IN6  H12B  CC'  H12A  106.39  3.000
 IN6  H12B  CC'  CE'   109.32  3.000
 IN6  H12A  CC'  CE'   109.04  3.000
 IN6  H12B  CC'  CB'   108.91  3.000
 IN6  H12A  CC'  CB'   107.97  3.000
 IN6  CE'   CC'  CB'   114.87  3.000
 IN6  H14'  CE'  CG'   108.14  3.000
 IN6  H14'  CE'  CF'   107.62  3.000
 IN6  CG'   CE'  CF'   110.88  3.000
 IN6  H14'  CE'  CC'   108.68  3.000
 IN6  CG'   CE'  CC'   112.22  3.000
 IN6  CF'   CE'  CC'   109.17  3.000
 IN6  H15C  CF'  H15B  107.67  3.000
 IN6  H15C  CF'  H15A  107.73  3.000
 IN6  H15B  CF'  H15A  107.72  3.000
 IN6  H15C  CF'  CE'   111.11  3.000
 IN6  H15B  CF'  CE'   111.41  3.000
 IN6  H15A  CF'  CE'   111.03  3.000
 IN6  H16C  CG'  H16B  107.01  3.000
 IN6  H16C  CG'  H16A  107.71  3.000
 IN6  H16B  CG'  H16A  107.85  3.000
 IN6  H16C  CG'  CE'   110.69  3.000
 IN6  H16B  CG'  CE'   112.29  3.000
 IN6  H16A  CG'  CE'   111.09  3.000
 IN6  NJ'   CH'  OI'   123.41  3.000
 IN6  NJ'   CH'  CB'   113.40  3.000
 IN6  OI'   CH'  CB'   123.16  3.000
 IN6  HN9   NJ'  NK'   116.87  3.000
 IN6  HN9   NJ'  CH'   120.94  3.000
 IN6  NK'   NJ'  CH'   120.90  3.000
 IN6  HN0   NK'  NJ'   118.16  3.000
 IN6  HN0   NK'  C21   120.81  3.000
 IN6  NJ'   NK'  C21   120.38  3.000
 IN6  HN2   NO'  CB'   118.83  3.000
 IN6  HN2   NO'  C9'   119.06  3.000
 IN6  CB'   NO'  C9'   120.29  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
 IN6  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 IN6  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 IN6  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 IN6  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 IN6  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 IN6  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 IN6  CONST_07  C20   C42  S18  C17     0.00   0.0  0
 IN6  CONST_08  C42   C20  N19  C17     0.00   0.0  0
 IN6  CONST_09  C20   N19  C17  S18     0.00   0.0  0
 IN6  CONST_10  N19   C20  C42  S18     0.00   0.0  0
 IN6  CONST_11  C42   S18  C17  N19     0.00   0.0  0
 IN6  CONST_12  C4'   C3'  C2'  C1'     0.00   0.0  0
 IN6  CONST_13  C4'   C5'  C6'  C1'     0.00   0.0  0
 IN6  CONST_14  C5'   C6'  C1'  C2'     0.00   0.0  0
 IN6  CONST_15  C5'   C4'  C3'  C2'     0.00   0.0  0
 IN6  CONST_16  C6'   C1'  C2'  C3'     0.00   0.0  0
 IN6  CONST_17  C6'   C5'  C4'  C3'     0.00   0.0  0
 IN6  CONST_18  C7    C4   C3   C2    180.00   0.0  0
 IN6  CONST_19  C7    C4   C5   C6    180.00   0.0  0
 IN6  CONST_20  C42   S18  C17  C11   180.00   0.0  0
 IN6  CONST_21  C20   N19  C17  C11   180.00   0.0  0
 IN6  CONST_22  C21   C20  N19  C17   180.00   0.0  0
 IN6  CONST_23  C21   C20  C42  S18   180.00   0.0  0
 IN6  CONST_24  C7'   C4'  C3'  C2'   180.00   0.0  0
 IN6  CONST_25  C7'   C4'  C5'  C6'   180.00   0.0  0
 IN6  CONST_26  H3    C3   C2   C1    180.00   0.0  0
 IN6  CONST_27  H5    C5   C6   C1    180.00   0.0  0
 IN6  CONST_28  H6    C6   C1   C2    180.00   0.0  0
 IN6  CONST_29  H1    C1   C2   C3    180.00   0.0  0
 IN6  CONST_30  H2    C2   C3   C4    180.00   0.0  0
 IN6  CONST_31  H42   C42  S18  C17   180.00   0.0  0
 IN6  CONST_32  H3'   C3'  C2'  C1'   180.00   0.0  0
 IN6  CONST_33  H5'   C5'  C6'  C1'   180.00   0.0  0
 IN6  CONST_34  H6'   C6'  C1'  C2'   180.00   0.0  0
 IN6  CONST_35  H1'   C1'  C2'  C3'   180.00   0.0  0
 IN6  CONST_36  H2'   C2'  C3'  C4'   180.00   0.0  0
 IN6  CONST_37  NJ'   NK'  C21  C20   180.00   0.0  0
 IN6  CONST_38  HN0   NK'  C21  C20     0.00   0.0  0
 IN6  CONST_39  NJ'   NK'  C21  O22     0.00   0.0  0
 IN6  CONST_40  NK'   NJ'  CH'  CB'   180.00   0.0  0
 IN6  CONST_41  NK'   NJ'  CH'  OI'     0.00   0.0  0
 IN6  CONST_42  HN9   NJ'  CH'  CB'     0.00   0.0  0
 IN6  Var_01    O8    C7   C4   C3     98.31  30.0  2
 IN6  Var_02    O22   C21  C20  N19   178.74  30.0  2
 IN6  Var_03    O8'   C7'  C4'  C3'    90.98  30.0  2
 IN6  Var_04    O10   C9   O8   C7      0.59  30.0  3
 IN6  Var_05    C11   N24  C9   O8   -177.77  30.0  2
 IN6  Var_06    C15   C14  C12  C11   175.97  30.0  3
 IN6  Var_07    CH'   NJ'  NK'  C21   -76.25  30.0  2
 IN6  Var_08    OA'   C9'  O8'  C7'    -0.17  30.0  3
 IN6  Var_09    CB'   NO'  C9'  O8'   174.39  30.0  2
 IN6  Var_10    CF'   CE'  CC'  CB'   179.48  30.0  3
 IN6  Var_11    H151  C15  C14  C12   -57.32  30.0  3
 IN6  Var_12    H161  C16  C14  C12   -58.10  30.0  3
 IN6  Var_13    H15A  CF'  CE'  CC'  -176.19  30.0  3
 IN6  Var_14    H16A  CG'  CE'  CC'   -55.96  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
 IN6  chir_01  C11  C12  C17  N24  negativ
 IN6  chir_02  CB'  CC'  CH'  NO'  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
 IN6  plan-1  C11  0.020
 IN6  plan-1  C17  0.020
 IN6  plan-1  S18  0.020
 IN6  plan-1  N19  0.020
 IN6  plan-1  C20  0.020
 IN6  plan-1  C42  0.020
 IN6  plan-1  C21  0.020
 IN6  plan-1  H42  0.020
 IN6  plan-2  O8'  0.020
 IN6  plan-2  C9'  0.020
 IN6  plan-2  OA'  0.020
 IN6  plan-2  NO'  0.020
 IN6  plan-3  C1   0.020
 IN6  plan-3  C2   0.020
 IN6  plan-3  C3   0.020
 IN6  plan-3  C4   0.020
 IN6  plan-3  C5   0.020
 IN6  plan-3  C6   0.020
 IN6  plan-3  C7   0.020
 IN6  plan-3  H1   0.020
 IN6  plan-3  H2   0.020
 IN6  plan-3  H3   0.020
 IN6  plan-3  H5   0.020
 IN6  plan-3  H6   0.020
 IN6  plan-4  C1'  0.020
 IN6  plan-4  C2'  0.020
 IN6  plan-4  C3'  0.020
 IN6  plan-4  C4'  0.020
 IN6  plan-4  C5'  0.020
 IN6  plan-4  C6'  0.020
 IN6  plan-4  C7'  0.020
 IN6  plan-4  H2'  0.020
 IN6  plan-4  H3'  0.020
 IN6  plan-4  H5'  0.020
 IN6  plan-4  H6'  0.020
 IN6  plan-4  H1'  0.020
 IN6  plan-5  C20  0.020
 IN6  plan-5  C21  0.020
 IN6  plan-5  O22  0.020
 IN6  plan-5  NJ'  0.020
 IN6  plan-5  NK'  0.020
 IN6  plan-5  HN0  0.020
 IN6  plan-6  CB'  0.020
 IN6  plan-6  CH'  0.020
 IN6  plan-6  OI'  0.020
 IN6  plan-6  NJ'  0.020
 IN6  plan-6  NK'  0.020
 IN6  plan-6  HN9  0.020
 IN6  plan-7  O8   0.020
 IN6  plan-7  C9   0.020
 IN6  plan-7  O10  0.020
 IN6  plan-7  N24  0.020

