# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 18:32:25 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop-2-en-1-yl)-1,3-thiazolidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc3c(C)cc(N)cc3C
#
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
 KNJ  KNJ  (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop-2-en-1-yl)-1,3-thiazolidine-4-carboxamide  peptide  80  40  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KNJ
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
 KNJ  C1    C  CH3   0  -0.718   5.8328  -2.8068   0.4133
 KNJ  C2    C  CR6   0   0.036   6.3987  -1.4586   0.0723
 KNJ  C3    C  CR16  0  -0.398   7.7484  -1.3152  -0.2260
 KNJ  C4    C  CR6   0   0.323   8.3025  -0.0656  -0.5155
 KNJ  C7    C  CR6   0   0.049   6.1141   0.9396  -0.1813
 KNJ  N1    N  NH2   0  -0.866   9.6339   0.0546  -0.8740
 KNJ  C5    C  CR16  0  -0.399   7.4671   1.0530  -0.4779
 KNJ  C6    C  CH3   0  -0.730   5.2444   2.1621  -0.1242
 KNJ  C8    C  CR6   0   0.229   5.5880  -0.3246   0.0825
 KNJ  O1    O  O2    0  -0.482   4.2592  -0.4517   0.4094
 KNJ  C9    C  CH2   0  -0.267   3.4047  -0.5849  -0.6984
 KNJ  C10   C  C     0   0.514   1.9735  -0.6223  -0.1926
 KNJ  O6    O  O     0  -0.471   1.6975  -0.9305   0.9514
 KNJ  C20   C  C     0   0.533  -2.6125  -1.1303  -1.3587
 KNJ  N3    N  NH1   0  -0.642   1.0629  -0.3266  -1.1396
 KNJ  O4    O  O     0  -0.478  -3.4457  -0.5407  -2.0328
 KNJ  C19   C  CH1   0  -0.072  -1.1512  -1.1298  -1.7981
 KNJ  C13   C  CR6   0   0.143  -0.0243   2.1312  -0.0148
 KNJ  C12   C  CH2   0  -0.553  -0.7783   1.2746  -0.9908
 KNJ  C16   C  CR16  0  -0.272   1.4209   3.6371   1.8487
 KNJ  C11   C  CH1   0  -0.099  -0.3484  -0.1948  -0.8712
 KNJ  O2    O  OH1   0  -0.660  -1.0509  -0.7556  -3.1376
 KNJ  C14   C  CR16  0  -0.314   1.1209   2.8239  -0.3961
 KNJ  C18   C  CR16  0  -0.301  -0.4372   2.2048   1.3140
 KNJ  C15   C  CR16  0  -0.233   1.8403   3.5716   0.5274
 KNJ  C17   C  CR16  0  -0.242   0.2769   2.9518   2.2395
 KNJ  C26   C  C     0   0.584  -4.6163  -0.1138   0.5457
 KNJ  N4    N  NT    0  -0.469  -2.9264  -1.7231  -0.1927
 KNJ  O5    O  O     0  -0.471  -3.7714   0.6876   0.9037
 KNJ  C21   C  CH1   0  -0.097  -4.2803  -1.5882   0.3128
 KNJ  C22   C  CT    0  -0.284  -4.3846  -2.4084   1.6251
 KNJ  C25   C  CH2   0  -0.428  -2.0851  -2.6710   0.5161
 KNJ  C23   C  CH3   0  -0.629  -3.9156  -1.6613   2.8699
 KNJ  C24   C  CH3   0  -0.640  -5.7927  -2.9465   1.8303
 KNJ  S2    S  S2    0   0.057  -3.2506  -3.8102   1.2897
 KNJ  C27   C  CH2   0  -0.369  -6.4821   1.4929   0.6046
 KNJ  C28   C  C     0   0.156  -6.6542   2.2764  -0.6724
 KNJ  C30   C  CH3   0  -0.725  -5.4070   2.5916  -1.4395
 KNJ  C29   C  C2    0  -0.582  -7.8631   2.6730  -1.0620
 KNJ  H1    H  HCH3  0   0.246   5.3976  -2.8150   1.4133
 KNJ  H1A   H  HCH3  0   0.242   5.0443  -3.1105  -0.2767
 KNJ  H1B   H  HCH3  0   0.245   6.6072  -3.5712   0.3799
 KNJ  H3    H  HCR6  0   0.247   8.3844  -2.1940  -0.2328
 KNJ  HN1   H  HNH2  0   0.375  10.0380   0.9636  -0.7126
 KNJ  HN1A  H  HNH2  0   0.375  10.2366  -0.6746  -0.5265
 KNJ  H5    H  HCR6  0   0.247   7.8804   2.0345  -0.6841
 KNJ  H6    H  HCH3  0   0.242   4.5553   2.2120  -0.9704
 KNJ  H6A   H  HCH3  0   0.247   4.6336   2.1826   0.7785
 KNJ  H6B   H  HCH3  0   0.248   5.8467   3.0693  -0.1457
 KNJ  H9    H  HCH2  0   0.241   3.5307   0.2400  -1.4085
 KNJ  H9A   H  HCH2  0   0.259   3.6005  -1.5119  -1.2537
 KNJ  HN3   H  HNH1  0   0.400   1.3900  -0.0174  -2.0429
 KNJ  H19   H  HCH1  0   0.274  -0.7265  -2.1344  -1.7049
 KNJ  H12   H  HCH2  0   0.253  -0.6039   1.6246  -2.0115
 KNJ  H12A  H  HCH2  0   0.282  -1.8495   1.3569  -0.7963
 KNJ  H16   H  HCR6  0   0.251   1.9782   4.2228   2.5685
 KNJ  H11   H  HCH1  0   0.279  -0.4975  -0.5170   0.1603
 KNJ  HO2   H  HOH1  0   0.450  -1.8134  -0.1973  -3.3429
 KNJ  H14   H  HCR6  0   0.243   1.4506   2.7865  -1.4280
 KNJ  H18   H  HCR6  0   0.254  -1.3320   1.6742   1.6195
 KNJ  H15   H  HCR6  0   0.249   2.7285   4.1048   0.2125
 KNJ  H17   H  HCR6  0   0.250  -0.0605   3.0017   3.2671
 KNJ  H21   H  HCH1  0   0.291  -4.9796  -2.0179  -0.4129
 KNJ  H25   H  HCH2  0   0.308  -1.4465  -3.2351  -0.1601
 KNJ  H25A  H  HCH2  0   0.284  -1.4579  -2.1841   1.2653
 KNJ  H23   H  HCH3  0   0.251  -2.9179  -1.2374   2.7617
 KNJ  H23A  H  HCH3  0   0.242  -4.5987  -0.8476   3.1196
 KNJ  H23B  H  HCH3  0   0.250  -3.9012  -2.3464   3.7166
 KNJ  H24   H  HCH3  0   0.255  -5.8304  -3.6026   2.6998
 KNJ  H24A  H  HCH3  0   0.246  -6.4883  -2.1251   2.0132
 KNJ  H24B  H  HCH3  0   0.249  -6.1415  -3.5063   0.9624
 KNJ  HN5   H  HNH1  0   0.404  -6.5256  -0.5239  -0.0023
 KNJ  H27   H  HCH2  0   0.264  -7.4436   1.3737   1.1053
 KNJ  H27A  H  HCH2  0   0.258  -5.8234   2.0334   1.2860
 KNJ  H30   H  HCH3  0   0.251  -4.9173   1.6838  -1.7945
 KNJ  H30A  H  HCH3  0   0.239  -5.6182   3.2216  -2.3026
 KNJ  H30B  H  HCH3  0   0.235  -4.6811   3.1051  -0.8060
 KNJ  H29   H  H     0   0.235  -8.7520   2.4316  -0.4919
 KNJ  H29A  H  H     0   0.235  -8.0075   3.2582  -1.9620
 KNJ  N5    N  NH1   0  -0.628  -5.9159   0.1771   0.3886

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
 KNJ  C6   C7    single    1.501  0.020  1.501
 KNJ  C7   C5    aromatic  1.390  0.020  1.390
 KNJ  C7   C8    aromatic  1.394  0.020  1.394
 KNJ  C5   C4    aromatic  1.397  0.020  1.397
 KNJ  C4   N1    single    1.384  0.020  1.384
 KNJ  C4   C3    aromatic  1.397  0.020  1.397
 KNJ  C2   C3    aromatic  1.390  0.020  1.390
 KNJ  C2   C1    single    1.501  0.020  1.501
 KNJ  C2   C8    aromatic  1.394  0.020  1.394
 KNJ  C8   O1    single    1.374  0.020  1.374
 KNJ  O1   C9    single    1.405  0.020  1.405
 KNJ  C9   C10   single    1.518  0.020  1.518
 KNJ  C10  O6    double    1.216  0.020  1.216
 KNJ  C10  N3    single    1.347  0.020  1.347
 KNJ  N3   C11   single    1.443  0.020  1.443
 KNJ  C11  C12   single    1.536  0.020  1.536
 KNJ  C11  C19   single    1.542  0.020  1.542
 KNJ  C12  C13   single    1.502  0.020  1.502
 KNJ  C13  C14   aromatic  1.392  0.020  1.392
 KNJ  C13  C18   aromatic  1.393  0.020  1.393
 KNJ  C14  C15   aromatic  1.389  0.020  1.389
 KNJ  C15  C16   aromatic  1.388  0.020  1.388
 KNJ  C16  C17   aromatic  1.390  0.020  1.390
 KNJ  C17  C18   aromatic  1.387  0.020  1.387
 KNJ  C19  O2    single    1.394  0.020  1.394
 KNJ  C19  C20   single    1.526  0.020  1.526
 KNJ  C20  O4    double    1.223  0.020  1.223
 KNJ  C20  N4    single    1.345  0.020  1.345
 KNJ  N4   C25   single    1.452  0.020  1.452
 KNJ  N4   C21   single    1.451  0.020  1.451
 KNJ  C25  S2    single    1.804  0.020  1.804
 KNJ  S2   C22   single    1.834  0.020  1.834
 KNJ  C22  C24   single    1.521  0.020  1.521
 KNJ  C22  C23   single    1.526  0.020  1.526
 KNJ  C22  C21   single    1.551  0.020  1.551
 KNJ  C21  C26   single    1.530  0.020  1.530
 KNJ  C26  O5    double    1.218  0.020  1.218
 KNJ  C26  N5    single    1.341  0.020  1.341
 KNJ  N5   C27   single    1.449  0.020  1.449
 KNJ  C27  C28   single    1.508  0.020  1.508
 KNJ  C28  C30   single    1.498  0.020  1.498
 KNJ  C28  C29   double    1.331  0.020  1.331
 KNJ  C6   H6    single    0.970  0.020  1.090
 KNJ  C6   H6A   single    0.970  0.020  1.090
 KNJ  C6   H6B   single    0.970  0.020  1.090
 KNJ  C5   H5    single    0.930  0.020  1.080
 KNJ  N1   HN1   single    0.890  0.020  1.040
 KNJ  N1   HN1A  single    0.890  0.020  1.040
 KNJ  C3   H3    single    0.930  0.020  1.080
 KNJ  C1   H1    single    0.970  0.020  1.090
 KNJ  C1   H1A   single    0.970  0.020  1.090
 KNJ  C1   H1B   single    0.970  0.020  1.090
 KNJ  C9   H9    single    0.970  0.020  1.090
 KNJ  C9   H9A   single    0.970  0.020  1.090
 KNJ  N3   HN3   single    0.860  0.020  1.020
 KNJ  C11  H11   single    0.970  0.020  1.090
 KNJ  C12  H12   single    0.970  0.020  1.090
 KNJ  C12  H12A  single    0.970  0.020  1.090
 KNJ  C14  H14   single    0.930  0.020  1.080
 KNJ  C15  H15   single    0.930  0.020  1.080
 KNJ  C16  H16   single    0.930  0.020  1.080
 KNJ  C17  H17   single    0.930  0.020  1.080
 KNJ  C18  H18   single    0.930  0.020  1.080
 KNJ  C19  H19   single    0.970  0.020  1.090
 KNJ  O2   HO2   single    0.850  0.020  0.980
 KNJ  C25  H25   single    0.970  0.020  1.090
 KNJ  C25  H25A  single    0.970  0.020  1.090
 KNJ  C24  H24   single    0.970  0.020  1.090
 KNJ  C24  H24A  single    0.970  0.020  1.090
 KNJ  C24  H24B  single    0.970  0.020  1.090
 KNJ  C23  H23   single    0.970  0.020  1.090
 KNJ  C23  H23A  single    0.970  0.020  1.090
 KNJ  C23  H23B  single    0.970  0.020  1.090
 KNJ  C21  H21   single    0.970  0.020  1.090
 KNJ  N5   HN5   single    0.860  0.020  1.020
 KNJ  C27  H27   single    0.970  0.020  1.090
 KNJ  C27  H27A  single    0.970  0.020  1.090
 KNJ  C30  H30   single    0.970  0.020  1.090
 KNJ  C30  H30A  single    0.970  0.020  1.090
 KNJ  C30  H30B  single    0.970  0.020  1.090
 KNJ  C29  H29   single    0.930  0.020  1.080
 KNJ  C29  H29A  single    0.930  0.020  1.080

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
 KNJ  H1B   C1   H1A   107.41  3.000
 KNJ  H1B   C1   H1    107.86  3.000
 KNJ  H1A   C1   H1    106.82  3.000
 KNJ  H1B   C1   C2    110.83  3.000
 KNJ  H1A   C1   C2    112.26  3.000
 KNJ  H1    C1   C2    111.43  3.000
 KNJ  C8    C2   C3    118.84  3.000
 KNJ  C8    C2   C1    120.64  3.000
 KNJ  C3    C2   C1    120.50  3.000
 KNJ  H3    C3   C4    119.38  3.000
 KNJ  H3    C3   C2    119.15  3.000
 KNJ  C4    C3   C2    121.46  3.000
 KNJ  C5    C4   N1    120.85  3.000
 KNJ  N1    C4   C3    120.85  3.000
 KNJ  C5    C4   C3    118.26  3.000
 KNJ  C8    C7   C6    120.83  3.000
 KNJ  C8    C7   C5    118.80  3.000
 KNJ  C6    C7   C5    120.37  3.000
 KNJ  HN1A  N1   HN1   110.96  3.000
 KNJ  HN1A  N1   C4    115.03  3.000
 KNJ  HN1   N1   C4    114.99  3.000
 KNJ  H5    C5   C7    119.03  3.000
 KNJ  H5    C5   C4    119.45  3.000
 KNJ  C7    C5   C4    121.51  3.000
 KNJ  H6B   C6   H6A   108.10  3.000
 KNJ  H6B   C6   H6    107.19  3.000
 KNJ  H6A   C6   H6    106.69  3.000
 KNJ  H6B   C6   C7    110.92  3.000
 KNJ  H6A   C6   C7    111.79  3.000
 KNJ  H6    C6   C7    111.91  3.000
 KNJ  O1    C8   C7    119.58  3.000
 KNJ  O1    C8   C2    119.26  3.000
 KNJ  C7    C8   C2    121.11  3.000
 KNJ  C9    O1   C8    114.15  3.000
 KNJ  H9A   C9   H9    106.70  3.000
 KNJ  H9A   C9   C10   108.40  3.000
 KNJ  H9    C9   C10   110.05  3.000
 KNJ  H9A   C9   O1    111.72  3.000
 KNJ  H9    C9   O1    111.69  3.000
 KNJ  C10   C9   O1    108.23  3.000
 KNJ  N3    C10  O6    124.30  3.000
 KNJ  N3    C10  C9    113.43  3.000
 KNJ  O6    C10  C9    122.24  3.000
 KNJ  N4    C20  C19   118.25  3.000
 KNJ  N4    C20  O4    122.08  3.000
 KNJ  C19   C20  O4    119.57  3.000
 KNJ  HN3   N3   C11   117.10  3.000
 KNJ  HN3   N3   C10   118.53  3.000
 KNJ  C11   N3   C10   123.42  3.000
 KNJ  H19   C19  O2    107.47  3.000
 KNJ  H19   C19  C11   107.66  3.000
 KNJ  O2    C19  C11   112.16  3.000
 KNJ  H19   C19  C20   110.29  3.000
 KNJ  O2    C19  C20   110.22  3.000
 KNJ  C11   C19  C20   109.01  3.000
 KNJ  C18   C13  C14   118.61  3.000
 KNJ  C18   C13  C12   120.08  3.000
 KNJ  C14   C13  C12   121.27  3.000
 KNJ  H12A  C12  H12   107.39  3.000
 KNJ  H12A  C12  C11   109.45  3.000
 KNJ  H12   C12  C11   109.54  3.000
 KNJ  H12A  C12  C13   109.50  3.000
 KNJ  H12   C12  C13   110.13  3.000
 KNJ  C11   C12  C13   110.77  3.000
 KNJ  H16   C16  C17   120.25  3.000
 KNJ  H16   C16  C15   120.20  3.000
 KNJ  C17   C16  C15   119.55  3.000
 KNJ  H11   C11  C12   108.54  3.000
 KNJ  H11   C11  C19   108.55  3.000
 KNJ  C12   C11  C19   112.81  3.000
 KNJ  H11   C11  N3    106.42  3.000
 KNJ  C19   C11  N3    110.01  3.000
 KNJ  C12   C11  N3    110.29  3.000
 KNJ  HO2   O2   C19   107.58  3.000
 KNJ  H14   C14  C15   119.60  3.000
 KNJ  H14   C14  C13   119.60  3.000
 KNJ  C15   C14  C13   120.79  3.000
 KNJ  H18   C18  C17   120.03  3.000
 KNJ  H18   C18  C13   119.17  3.000
 KNJ  C17   C18  C13   120.80  3.000
 KNJ  H15   C15  C14   119.77  3.000
 KNJ  H15   C15  C16   120.10  3.000
 KNJ  C14   C15  C16   120.12  3.000
 KNJ  H17   C17  C18   119.84  3.000
 KNJ  H17   C17  C16   120.04  3.000
 KNJ  C18   C17  C16   120.12  3.000
 KNJ  N5    C26  C21   113.83  3.000
 KNJ  N5    C26  O5    124.32  3.000
 KNJ  C21   C26  O5    121.76  3.000
 KNJ  C25   N4   C21   115.53  3.000
 KNJ  C21   N4   C20   118.60  3.000
 KNJ  C25   N4   C20   125.13  3.000
 KNJ  H21   C21  C22   108.07  3.000
 KNJ  H21   C21  N4    109.16  3.000
 KNJ  C22   C21  N4    107.96  3.000
 KNJ  H21   C21  C26   109.79  3.000
 KNJ  C22   C21  C26   111.47  3.000
 KNJ  N4    C21  C26   110.32  3.000
 KNJ  S2    C22  C24   109.07  3.000
 KNJ  C24   C22  C23   110.34  3.000
 KNJ  S2    C22  C23   109.48  3.000
 KNJ  C23   C22  C21   114.25  3.000
 KNJ  C24   C22  C21   111.31  3.000
 KNJ  S2    C22  C21   102.00  3.000
 KNJ  H25A  C25  H25   108.70  3.000
 KNJ  H25A  C25  S2    111.01  3.000
 KNJ  H25   C25  S2    108.57  3.000
 KNJ  H25A  C25  N4    112.13  3.000
 KNJ  H25   C25  N4    112.04  3.000
 KNJ  S2    C25  N4    104.31  3.000
 KNJ  H23B  C23  H23A  107.42  3.000
 KNJ  H23B  C23  H23   108.05  3.000
 KNJ  H23A  C23  H23   107.81  3.000
 KNJ  H23B  C23  C22   109.29  3.000
 KNJ  H23A  C23  C22   111.06  3.000
 KNJ  H23   C23  C22   113.02  3.000
 KNJ  H24B  C24  H24A  108.41  3.000
 KNJ  H24B  C24  H24   108.36  3.000
 KNJ  H24A  C24  H24   107.29  3.000
 KNJ  H24B  C24  C22   111.74  3.000
 KNJ  H24A  C24  C22   110.26  3.000
 KNJ  H24   C24  C22   110.65  3.000
 KNJ  C25   S2   C22    89.73  3.000
 KNJ  H27A  C27  H27   107.44  3.000
 KNJ  H27A  C27  C28   109.90  3.000
 KNJ  H27   C27  C28   110.18  3.000
 KNJ  H27A  C27  N5    107.88  3.000
 KNJ  H27   C27  N5    108.28  3.000
 KNJ  C28   C27  N5    112.97  3.000
 KNJ  C29   C28  C30   122.94  3.000
 KNJ  C29   C28  C27   120.43  3.000
 KNJ  C30   C28  C27   116.62  3.000
 KNJ  H30B  C30  H30A  108.46  3.000
 KNJ  H30B  C30  H30   106.36  3.000
 KNJ  H30A  C30  H30   108.09  3.000
 KNJ  H30B  C30  C28   110.82  3.000
 KNJ  H30A  C30  C28   111.48  3.000
 KNJ  H30   C30  C28   111.43  3.000
 KNJ  H29A  C29  H29   116.63  3.000
 KNJ  H29A  C29  C28   121.70  3.000
 KNJ  H29   C29  C28   121.67  3.000
 KNJ  HN5   N5   C27   116.94  3.000
 KNJ  HN5   N5   C26   118.74  3.000
 KNJ  C27   N5   C26   123.94  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
 KNJ  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 KNJ  CONST_02  C5   C7   C8   C2      0.00   0.0  0
 KNJ  CONST_03  C7   C5   C4   C3      0.00   0.0  0
 KNJ  CONST_04  C7   C8   C2   C3      0.00   0.0  0
 KNJ  CONST_05  C8   C7   C5   C4      0.00   0.0  0
 KNJ  CONST_06  C8   C2   C3   C4      0.00   0.0  0
 KNJ  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 KNJ  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 KNJ  CONST_09  C17  C18  C13  C14     0.00   0.0  0
 KNJ  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 KNJ  CONST_11  C15  C14  C13  C18     0.00   0.0  0
 KNJ  CONST_12  C15  C16  C17  C18     0.00   0.0  0
 KNJ  CONST_13  C4   C3   C2   C1    180.00   0.0  0
 KNJ  CONST_14  C7   C8   C2   C1    180.00   0.0  0
 KNJ  CONST_15  N1   C4   C3   C2    180.00   0.0  0
 KNJ  CONST_16  C6   C7   C8   C2    180.00   0.0  0
 KNJ  CONST_17  O1   C8   C2   C3    180.00   0.0  0
 KNJ  CONST_18  C6   C7   C5   C4    180.00   0.0  0
 KNJ  CONST_19  N1   C4   C5   C7    180.00   0.0  0
 KNJ  CONST_20  O1   C8   C7   C5    180.00   0.0  0
 KNJ  CONST_21  C15  C14  C13  C12   180.00   0.0  0
 KNJ  CONST_22  C17  C18  C13  C12   180.00   0.0  0
 KNJ  CONST_23  H5   C5   C4   C3    180.00   0.0  0
 KNJ  CONST_24  H3   C3   C4   C5    180.00   0.0  0
 KNJ  CONST_25  H15  C15  C14  C13   180.00   0.0  0
 KNJ  CONST_26  H17  C17  C18  C13   180.00   0.0  0
 KNJ  CONST_27  H14  C14  C15  C16   180.00   0.0  0
 KNJ  CONST_28  H18  C18  C17  C16   180.00   0.0  0
 KNJ  CONST_29  H16  C16  C15  C14   180.00   0.0  0
 KNJ  CONST_30  C25  N4   C20  O4    180.00   0.0  0
 KNJ  CONST_31  C21  N4   C20  O4      0.00   0.0  0
 KNJ  CONST_33  C21  N4   C20  C19   180.00   0.0  0
 KNJ  CONST_36  C27  N5   C26  C21   180.00   0.0  0
 KNJ  CONST_37  HN5  N5   C26  C21     0.00   0.0  0
 KNJ  CONST_38  C11  N3   C10  C9    180.00   0.0  0
 KNJ  CONST_39  C11  N3   C10  O6      0.00   0.0  0
 KNJ  CONST_40  C27  N5   C26  O5      0.00   0.0  0
 KNJ  CONST_41  HN3  N3   C10  C9      0.00   0.0  0
 KNJ  Var_01    S2   C25  N4   C21    23.82  30.0  1
 KNJ  Var_02    C24  C22  S2   C25   158.73  30.0  1
 KNJ  Var_03    C14  C13  C12  C11    95.97  30.0  2
 KNJ  Var_04    H1   C1   C2   C3    119.89  30.0  2
 KNJ  Var_05    H6   C6   C7   C5    108.68  30.0  2
 KNJ  Var_06    H24  C24  C22  C21   174.31  30.0  3
 KNJ  Var_07    H23  C23  C22  C21   -52.40  30.0  3
 KNJ  Var_08    C10  C9   O1   C8   -176.31  30.0  3
 KNJ  Var_09    O6   C10  C9   O1    -21.76  30.0  3
 KNJ  Var_10    C28  C27  N5   C26    97.87  30.0  3
 KNJ  Var_11    C30  C28  C27  N5    -62.08  30.0  3
 KNJ  Var_12    H29  C29  C28  C27    -1.24   0.0  2
 KNJ  Var_13    H30  C30  C28  C27    63.47  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
 KNJ  chir_01  C19  C11  O2   C20  positiv
 KNJ  chir_02  C11  N3   C12  C19  negativ
 KNJ  chir_03  C21  N4   C22  C26  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
 KNJ  plan-1  C27   0.020
 KNJ  plan-1  C28   0.020
 KNJ  plan-1  C30   0.020
 KNJ  plan-1  C29   0.020
 KNJ  plan-1  H29   0.020
 KNJ  plan-1  H29A  0.020
 KNJ  plan-2  C1    0.020
 KNJ  plan-2  C2    0.020
 KNJ  plan-2  C3    0.020
 KNJ  plan-2  C4    0.020
 KNJ  plan-2  C7    0.020
 KNJ  plan-2  N1    0.020
 KNJ  plan-2  C5    0.020
 KNJ  plan-2  C6    0.020
 KNJ  plan-2  C8    0.020
 KNJ  plan-2  O1    0.020
 KNJ  plan-2  H3    0.020
 KNJ  plan-2  H5    0.020
 KNJ  plan-3  C13   0.020
 KNJ  plan-3  C12   0.020
 KNJ  plan-3  C16   0.020
 KNJ  plan-3  C14   0.020
 KNJ  plan-3  C18   0.020
 KNJ  plan-3  C15   0.020
 KNJ  plan-3  C17   0.020
 KNJ  plan-3  H16   0.020
 KNJ  plan-3  H14   0.020
 KNJ  plan-3  H18   0.020
 KNJ  plan-3  H15   0.020
 KNJ  plan-3  H17   0.020
 KNJ  plan-4  C20   0.020
 KNJ  plan-4  O4    0.020
 KNJ  plan-4  C19   0.020
 KNJ  plan-4  N4    0.020
 KNJ  plan-4  C21   0.020
 KNJ  plan-4  C25   0.020
 KNJ  plan-5  C26   0.020
 KNJ  plan-5  O5    0.020
 KNJ  plan-5  C21   0.020
 KNJ  plan-5  C27   0.020
 KNJ  plan-5  HN5   0.020
 KNJ  plan-5  N5    0.020
 KNJ  plan-6  C4    0.020
 KNJ  plan-6  N1    0.020
 KNJ  plan-6  HN1   0.020
 KNJ  plan-6  HN1A  0.020
 KNJ  plan-7  C9    0.020
 KNJ  plan-7  C10   0.020
 KNJ  plan-7  O6    0.020
 KNJ  plan-7  N3    0.020
 KNJ  plan-7  C11   0.020
 KNJ  plan-7  HN3   0.020

