# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 07:19:10 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N4CSC[C@H]4C(=O)NC(C)(C)C
#
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
 KNI  KNI  (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide  peptide  87  46  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KNI
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
 KNI  C1    C  CR16  0  -0.080   6.1079   2.3143  -3.3221
 KNI  C2    C  CR16  0  -0.351   5.5390   1.5597  -2.3333
 KNI  C3    C  CR66  0   0.079   5.6034   2.0192  -1.0006
 KNI  C4    C  CR66  0   0.008   6.2539   3.2488  -0.7579
 KNI  C5    C  CR16  0  -0.094   6.8019   3.9258  -1.8728
 KNI  C6    C  CR6   0   0.375   5.0371   1.3141   0.0991
 KNI  C7    C  CR16  0  -0.383   5.1267   1.8356   1.3656
 KNI  C8    C  CR16  0  -0.247   5.7805   3.0678   1.5845
 KNI  C9    C  CR16  0  -0.331   6.3369   3.7684   0.5534
 KNI  C10   C  CH2   0  -0.306   3.6722  -0.4933   0.7524
 KNI  C11   C  C     0   0.533   2.8601  -1.5731   0.0601
 KNI  N1    N  N     0  -0.403   6.7381   3.4886  -3.1010
 KNI  O1    O  O2    0  -0.452   4.4347   0.1586  -0.2218
 KNI  O3    O  O     0  -0.462   2.7768  -1.6654  -1.1489
 KNI  N2    N  NH1   0  -0.628   2.2364  -2.3959   0.9254
 KNI  C26   C  CH1   0  -0.246   1.2966  -3.4162   0.5125
 KNI  C12   C  CH2   0  -0.548   1.4305  -4.6606   1.3709
 KNI  S1    S  S2    0  -0.029   3.1330  -5.2807   1.2702
 KNI  C27   C  CH3   0  -0.764   2.9026  -6.8706   2.0952
 KNI  C13   C  C     0   0.603  -0.1229  -2.8399   0.5851
 KNI  O6    O  O     0  -0.480  -0.8570  -3.0418   1.5400
 KNI  C17   C  C     0   0.528  -4.1715  -1.5487  -0.9387
 KNI  N3    N  NH1   0  -0.636  -0.4573  -2.0641  -0.4556
 KNI  O4    O  O     0  -0.486  -4.7058  -1.1112  -1.9501
 KNI  C15   C  CH1   0  -0.071  -2.8266  -2.2589  -1.0529
 KNI  C28   C  CR6   0   0.152  -0.5184   0.8674  -0.7632
 KNI  C16   C  CH2   0  -0.569  -1.5298  -0.0725  -1.3594
 KNI  C31   C  CR16  0  -0.274   1.3493   2.6168   0.3697
 KNI  C14   C  CH1   0  -0.087  -1.7059  -1.3376  -0.5180
 KNI  O2    O  OH1   0  -0.662  -2.5972  -2.6291  -2.3770
 KNI  C29   C  CR16  0  -0.317   0.7237   1.0624  -1.3571
 KNI  C33   C  CR16  0  -0.303  -0.8150   1.5640   0.4083
 KNI  C30   C  CR16  0  -0.230   1.6496   1.9366  -0.8011
 KNI  C32   C  CR16  0  -0.241   0.1118   2.4264   0.9747
 KNI  N4    N  NT    0  -0.459  -4.7104  -1.3730   0.2778
 KNI  C20   C  CH2   0  -0.421  -4.2290  -1.9335   1.5237
 KNI  C18   C  CH1   0  -0.162  -5.9076  -0.5608   0.3952
 KNI  C19   C  CH2   0  -0.606  -6.3505  -0.6214   1.8640
 KNI  S2    S  S2    0   0.028  -5.7336  -2.2046   2.4912
 KNI  C21   C  C     0   0.569  -5.5942   0.8917   0.0209
 KNI  O5    O  O     0  -0.473  -4.4924   1.3626   0.2500
 KNI  N5    N  NH1   0  -0.646  -6.6358   1.5592  -0.4829
 KNI  C22   C  CT    0   0.095  -6.6577   2.9768  -0.8674
 KNI  C23   C  CH3   0  -0.639  -5.6643   3.2369  -2.0010
 KNI  C24   C  CH3   0  -0.642  -6.3556   3.8669   0.3392
 KNI  C25   C  CH3   0  -0.680  -8.0745   3.2653  -1.3575
 KNI  H1    H  HCR6  0   0.264   6.0697   1.9817  -4.3525
 KNI  H2    H  HCR6  0   0.271   5.0491   0.6285  -2.5811
 KNI  H5    H  HCR6  0   0.267   7.3114   4.8715  -1.7080
 KNI  H7    H  HCR6  0   0.291   4.7046   1.3190   2.2169
 KNI  H8    H  HCR6  0   0.268   5.8346   3.4499   2.5951
 KNI  H9    H  HCR6  0   0.258   6.8374   4.7126   0.7260
 KNI  H101  H  HCH2  0   0.270   2.9750   0.1973   1.2441
 KNI  H102  H  HCH2  0   0.274   4.3035  -0.9339   1.5330
 KNI  HN2   H  HNH1  0   0.414   2.3204  -2.2180   1.9159
 KNI  H26   H  HCH1  0   0.296   1.5268  -3.6753  -0.5228
 KNI  H121  H  HCH2  0   0.275   1.1709  -4.4536   2.4102
 KNI  H122  H  HCH2  0   0.286   0.7482  -5.4275   1.0004
 KNI  H271  H  HCH3  0   0.263   2.5540  -6.7363   3.1183
 KNI  H272  H  HCH3  0   0.263   2.1986  -7.4998   1.5523
 KNI  H273  H  HCH3  0   0.275   3.8698  -7.3691   2.1213
 KNI  HN3   H  HNH1  0   0.404   0.1876  -1.9753  -1.2266
 KNI  H15   H  HCH1  0   0.274  -2.8307  -3.1673  -0.4408
 KNI  H161  H  HCH2  0   0.261  -1.2383  -0.3408  -2.3778
 KNI  H162  H  HCH2  0   0.284  -2.4925   0.4375  -1.4276
 KNI  H31   H  HCR6  0   0.249   2.0709   3.2950   0.8068
 KNI  H14   H  HCH1  0   0.273  -1.9589  -1.0377   0.5013
 KNI  HO2   H  HOH1  0   0.448  -3.1605  -2.0717  -2.9329
 KNI  H29   H  HCR6  0   0.242   0.9700   0.5370  -2.2718
 KNI  H33   H  HCR6  0   0.251  -1.7882   1.4400   0.8698
 KNI  H30   H  HCR6  0   0.251   2.6043   2.0886  -1.2870
 KNI  H32   H  HCR6  0   0.252  -0.1346   2.9591   1.8845
 KNI  H201  H  HCH2  0   0.304  -3.7107  -2.8780   1.3825
 KNI  H202  H  HCH2  0   0.289  -3.5700  -1.2404   2.0494
 KNI  H18   H  HCH1  0   0.300  -6.6943  -0.9733  -0.2416
 KNI  H191  H  HCH2  0   0.295  -5.9196   0.1926   2.4491
 KNI  H192  H  HCH2  0   0.314  -7.4336  -0.5801   1.9553
 KNI  HN5   H  HNH1  0   0.403  -7.4739   1.0301  -0.6681
 KNI  H231  H  HCH3  0   0.242  -4.6402   3.0343  -1.6929
 KNI  H232  H  HCH3  0   0.226  -5.8950   2.6107  -2.8641
 KNI  H233  H  HCH3  0   0.225  -5.7246   4.2791  -2.3178
 KNI  H241  H  HCH3  0   0.226  -6.4428   4.9165   0.0539
 KNI  H242  H  HCH3  0   0.227  -7.0676   3.6792   1.1445
 KNI  H243  H  HCH3  0   0.241  -5.3502   3.7054   0.7229
 KNI  H251  H  HCH3  0   0.239  -8.3364   2.6445  -2.2170
 KNI  H252  H  HCH3  0   0.239  -8.8104   3.0893  -0.5703
 KNI  H253  H  HCH3  0   0.243  -8.1572   4.3078  -1.6639

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
 KNI  C1   C2    aromatic  1.368  0.020  1.368
 KNI  C1   N1    aromatic  1.351  0.020  1.351
 KNI  C1   H1    single    0.930  0.020  1.080
 KNI  C2   C3    aromatic  1.411  0.020  1.411
 KNI  C2   H2    single    0.930  0.020  1.080
 KNI  C3   C4    aromatic  1.412  0.020  1.412
 KNI  C3   C6    aromatic  1.424  0.020  1.424
 KNI  C4   C5    aromatic  1.415  0.020  1.415
 KNI  C4   C9    aromatic  1.413  0.020  1.413
 KNI  C5   N1    aromatic  1.305  0.020  1.305
 KNI  C5   H5    single    0.930  0.020  1.080
 KNI  C6   C7    aromatic  1.373  0.020  1.373
 KNI  C6   O1    single    1.342  0.020  1.342
 KNI  C7   C8    aromatic  1.412  0.020  1.412
 KNI  C7   H7    single    0.930  0.020  1.080
 KNI  C8   C9    aromatic  1.365  0.020  1.365
 KNI  C8   H8    single    0.930  0.020  1.080
 KNI  C9   H9    single    0.930  0.020  1.080
 KNI  C10  C11   single    1.518  0.020  1.518
 KNI  C10  O1    single    1.398  0.020  1.398
 KNI  C10  H101  single    0.970  0.020  1.090
 KNI  C10  H102  single    0.970  0.020  1.090
 KNI  C11  N2    single    1.347  0.020  1.347
 KNI  C11  O3    double    1.215  0.020  1.215
 KNI  C12  C26   single    1.518  0.020  1.518
 KNI  C12  S1    single    1.815  0.020  1.815
 KNI  C12  H121  single    0.970  0.020  1.090
 KNI  C12  H122  single    0.970  0.020  1.090
 KNI  C13  C26   single    1.534  0.020  1.534
 KNI  C13  N3    single    1.340  0.020  1.340
 KNI  C13  O6    double    1.221  0.020  1.221
 KNI  C14  C15   single    1.546  0.020  1.546
 KNI  C14  C16   single    1.530  0.020  1.530
 KNI  C14  N3    single    1.446  0.020  1.446
 KNI  C14  H14   single    0.970  0.020  1.090
 KNI  C15  C17   single    1.525  0.020  1.525
 KNI  C15  O2    single    1.394  0.020  1.394
 KNI  C15  H15   single    0.970  0.020  1.090
 KNI  C16  C28   single    1.504  0.020  1.504
 KNI  C16  H161  single    0.970  0.020  1.090
 KNI  C16  H162  single    0.970  0.020  1.090
 KNI  C17  N4    single    1.342  0.020  1.342
 KNI  C17  O4    double    1.225  0.020  1.225
 KNI  C18  C19   single    1.535  0.020  1.535
 KNI  C18  C21   single    1.532  0.020  1.532
 KNI  C18  N4    single    1.452  0.020  1.452
 KNI  C18  H18   single    0.970  0.020  1.090
 KNI  C19  S2    single    1.811  0.020  1.811
 KNI  C19  H191  single    0.970  0.020  1.090
 KNI  C19  H192  single    0.970  0.020  1.090
 KNI  C20  N4    single    1.449  0.020  1.449
 KNI  C20  S2    single    1.809  0.020  1.809
 KNI  C20  H201  single    0.970  0.020  1.090
 KNI  C20  H202  single    0.970  0.020  1.090
 KNI  C21  N5    single    1.336  0.020  1.336
 KNI  C21  O5    double    1.220  0.020  1.220
 KNI  C22  C23   single    1.530  0.020  1.530
 KNI  C22  C24   single    1.530  0.020  1.530
 KNI  C22  C25   single    1.527  0.020  1.527
 KNI  C22  N5    single    1.469  0.020  1.469
 KNI  C23  H231  single    0.970  0.020  1.090
 KNI  C23  H232  single    0.970  0.020  1.090
 KNI  C23  H233  single    0.970  0.020  1.090
 KNI  C24  H241  single    0.970  0.020  1.090
 KNI  C24  H242  single    0.970  0.020  1.090
 KNI  C24  H243  single    0.970  0.020  1.090
 KNI  C25  H251  single    0.970  0.020  1.090
 KNI  C25  H252  single    0.970  0.020  1.090
 KNI  C25  H253  single    0.970  0.020  1.090
 KNI  C26  N2    single    1.447  0.020  1.447
 KNI  C26  H26   single    0.970  0.020  1.090
 KNI  C27  S1    single    1.806  0.020  1.806
 KNI  C27  H271  single    0.970  0.020  1.090
 KNI  C27  H272  single    0.970  0.020  1.090
 KNI  C27  H273  single    0.970  0.020  1.090
 KNI  C28  C29   aromatic  1.390  0.020  1.390
 KNI  C28  C33   aromatic  1.395  0.020  1.395
 KNI  C29  C30   aromatic  1.389  0.020  1.389
 KNI  C29  H29   single    0.930  0.020  1.080
 KNI  C30  C31   aromatic  1.387  0.020  1.387
 KNI  C30  H30   single    0.930  0.020  1.080
 KNI  C31  C32   aromatic  1.391  0.020  1.391
 KNI  C31  H31   single    0.930  0.020  1.080
 KNI  C32  C33   aromatic  1.387  0.020  1.387
 KNI  C32  H32   single    0.930  0.020  1.080
 KNI  C33  H33   single    0.930  0.020  1.080
 KNI  N2   HN2   single    0.860  0.020  1.020
 KNI  N3   HN3   single    0.860  0.020  1.020
 KNI  N5   HN5   single    0.860  0.020  1.020
 KNI  O2   HO2   single    0.850  0.020  0.980

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
 KNI  H1    C1   N1    116.04  3.000
 KNI  H1    C1   C2    120.23  3.000
 KNI  N1    C1   C2    123.73  3.000
 KNI  H2    C2   C3    121.17  3.000
 KNI  H2    C2   C1    119.87  3.000
 KNI  C3    C2   C1    118.96  3.000
 KNI  C6    C3   C4    118.79  3.000
 KNI  C6    C3   C2    123.37  3.000
 KNI  C4    C3   C2    117.83  3.000
 KNI  C9    C4   C5    122.18  3.000
 KNI  C9    C4   C3    120.45  3.000
 KNI  C5    C4   C3    117.37  3.000
 KNI  H5    C5   N1    117.20  3.000
 KNI  H5    C5   C4    118.59  3.000
 KNI  N1    C5   C4    124.21  3.000
 KNI  O1    C6   C7    125.25  3.000
 KNI  O1    C6   C3    114.84  3.000
 KNI  C7    C6   C3    119.91  3.000
 KNI  H7    C7   C8    118.39  3.000
 KNI  H7    C7   C6    121.28  3.000
 KNI  C8    C7   C6    120.32  3.000
 KNI  H8    C8   C9    120.26  3.000
 KNI  H8    C8   C7    118.44  3.000
 KNI  C9    C8   C7    121.30  3.000
 KNI  H9    C9   C8    121.04  3.000
 KNI  H9    C9   C4    119.73  3.000
 KNI  C8    C9   C4    119.23  3.000
 KNI  H102  C10  H101  107.44  3.000
 KNI  H102  C10  O1    111.68  3.000
 KNI  H101  C10  O1    111.41  3.000
 KNI  H102  C10  C11   110.30  3.000
 KNI  H101  C10  C11   108.18  3.000
 KNI  O1    C10  C11   107.79  3.000
 KNI  N2    C11  O3    124.12  3.000
 KNI  O3    C11  C10   122.98  3.000
 KNI  N2    C11  C10   112.90  3.000
 KNI  C5    N1   C1    117.90  3.000
 KNI  C10   O1   C6    118.65  3.000
 KNI  HN2   N2   C26   117.26  3.000
 KNI  HN2   N2   C11   118.94  3.000
 KNI  C26   N2   C11   123.22  3.000
 KNI  H26   C26  C13   109.22  3.000
 KNI  H26   C26  C12   108.85  3.000
 KNI  C13   C26  C12   111.28  3.000
 KNI  H26   C26  N2    107.52  3.000
 KNI  C13   C26  N2    108.82  3.000
 KNI  C12   C26  N2    111.06  3.000
 KNI  H122  C12  H121  107.94  3.000
 KNI  H122  C12  S1    109.12  3.000
 KNI  H121  C12  S1    109.93  3.000
 KNI  H122  C12  C26   109.21  3.000
 KNI  H121  C12  C26   111.24  3.000
 KNI  S1    C12  C26   109.36  3.000
 KNI  C27   S1   C12    98.96  3.000
 KNI  H273  C27  H272  108.77  3.000
 KNI  H273  C27  H271  108.56  3.000
 KNI  H272  C27  H271  109.43  3.000
 KNI  H273  C27  S1    107.50  3.000
 KNI  H272  C27  S1    111.31  3.000
 KNI  H271  C27  S1    111.18  3.000
 KNI  N3    C13  O6    123.56  3.000
 KNI  O6    C13  C26   122.09  3.000
 KNI  N3    C13  C26   114.30  3.000
 KNI  N4    C17  C15   118.88  3.000
 KNI  N4    C17  O4    121.78  3.000
 KNI  C15   C17  O4    119.29  3.000
 KNI  HN3   N3   C14   118.34  3.000
 KNI  HN3   N3   C13   118.99  3.000
 KNI  C14   N3   C13   122.67  3.000
 KNI  H15   C15  O2    108.13  3.000
 KNI  H15   C15  C14   107.67  3.000
 KNI  O2    C15  C14   111.57  3.000
 KNI  H15   C15  C17   109.94  3.000
 KNI  O2    C15  C17   109.87  3.000
 KNI  C14   C15  C17   109.62  3.000
 KNI  C33   C28  C29   118.59  3.000
 KNI  C33   C28  C16   120.14  3.000
 KNI  C29   C28  C16   121.27  3.000
 KNI  H162  C16  H161  106.97  3.000
 KNI  H162  C16  C14   108.62  3.000
 KNI  H161  C16  C14   109.90  3.000
 KNI  H162  C16  C28   109.02  3.000
 KNI  H161  C16  C28   110.09  3.000
 KNI  C14   C16  C28   112.10  3.000
 KNI  H31   C31  C32   120.22  3.000
 KNI  H31   C31  C30   120.25  3.000
 KNI  C32   C31  C30   119.52  3.000
 KNI  H14   C14  C16   108.24  3.000
 KNI  H14   C14  C15   108.57  3.000
 KNI  C16   C14  C15   112.70  3.000
 KNI  H14   C14  N3    107.32  3.000
 KNI  C16   C14  N3    109.87  3.000
 KNI  C15   C14  N3    109.96  3.000
 KNI  HO2   O2   C15   107.27  3.000
 KNI  H29   C29  C30   119.44  3.000
 KNI  H29   C29  C28   119.72  3.000
 KNI  C30   C29  C28   120.84  3.000
 KNI  H33   C33  C32   119.81  3.000
 KNI  H33   C33  C28   119.42  3.000
 KNI  C32   C33  C28   120.76  3.000
 KNI  H30   C30  C29   119.78  3.000
 KNI  H30   C30  C31   120.08  3.000
 KNI  C29   C30  C31   120.14  3.000
 KNI  H32   C32  C33   119.81  3.000
 KNI  H32   C32  C31   120.05  3.000
 KNI  C33   C32  C31   120.14  3.000
 KNI  C18   N4   C20   114.90  3.000
 KNI  C20   N4   C17   126.55  3.000
 KNI  C18   N4   C17   118.54  3.000
 KNI  H202  C20  H201  109.06  3.000
 KNI  H202  C20  S2    109.87  3.000
 KNI  H201  C20  S2    109.63  3.000
 KNI  H202  C20  N4    111.67  3.000
 KNI  H201  C20  N4    112.52  3.000
 KNI  S2    C20  N4    103.98  3.000
 KNI  H18   C18  C21   111.27  3.000
 KNI  H18   C18  C19   109.56  3.000
 KNI  C21   C18  C19   109.28  3.000
 KNI  H18   C18  N4    109.59  3.000
 KNI  C21   C18  N4    110.00  3.000
 KNI  C19   C18  N4    107.05  3.000
 KNI  H192  C19  H191  108.66  3.000
 KNI  H192  C19  S2    110.07  3.000
 KNI  H191  C19  S2    109.38  3.000
 KNI  H192  C19  C18   111.47  3.000
 KNI  H191  C19  C18   111.69  3.000
 KNI  S2    C19  C18   105.52  3.000
 KNI  C19   S2   C20    88.11  3.000
 KNI  N5    C21  O5    125.61  3.000
 KNI  O5    C21  C18   120.31  3.000
 KNI  N5    C21  C18   113.97  3.000
 KNI  HN5   N5   C22   116.49  3.000
 KNI  HN5   N5   C21   117.08  3.000
 KNI  C22   N5   C21   126.34  3.000
 KNI  C25   C22  C24   109.06  3.000
 KNI  C25   C22  C23   109.43  3.000
 KNI  C24   C22  C23   110.94  3.000
 KNI  C25   C22  N5    106.27  3.000
 KNI  C24   C22  N5    110.62  3.000
 KNI  C23   C22  N5    110.39  3.000
 KNI  H233  C23  H232  107.87  3.000
 KNI  H233  C23  H231  108.18  3.000
 KNI  H232  C23  H231  108.42  3.000
 KNI  H233  C23  C22   109.98  3.000
 KNI  H232  C23  C22   110.57  3.000
 KNI  H231  C23  C22   111.69  3.000
 KNI  H243  C24  H242  108.48  3.000
 KNI  H243  C24  H241  107.99  3.000
 KNI  H242  C24  H241  107.84  3.000
 KNI  H243  C24  C22   111.98  3.000
 KNI  H242  C24  C22   110.68  3.000
 KNI  H241  C24  C22   109.74  3.000
 KNI  H253  C25  H252  107.80  3.000
 KNI  H253  C25  H251  107.72  3.000
 KNI  H252  C25  H251  108.31  3.000
 KNI  H253  C25  C22   109.96  3.000
 KNI  H252  C25  C22   111.32  3.000
 KNI  H251  C25  C22   111.58  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
 KNI  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 KNI  CONST_02  C6    C3   C2   C1    180.00   0.0  0
 KNI  CONST_03  C4    C5   N1   C1      0.00   0.0  0
 KNI  CONST_04  C5    N1   C1   C2      0.00   0.0  0
 KNI  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 KNI  CONST_06  C9    C4   C3   C2    180.00   0.0  0
 KNI  CONST_07  C7    C6   C3   C2    180.00   0.0  0
 KNI  CONST_08  N1    C1   C2   C3      0.00   0.0  0
 KNI  CONST_09  N1    C5   C4   C3      0.00   0.0  0
 KNI  CONST_10  C8    C9   C4   C3      0.00   0.0  0
 KNI  CONST_11  C8    C7   C6   C3      0.00   0.0  0
 KNI  CONST_12  C7    C6   C3   C4      0.00   0.0  0
 KNI  CONST_13  C7    C8   C9   C4      0.00   0.0  0
 KNI  CONST_14  C6    C3   C4   C5    180.00   0.0  0
 KNI  CONST_15  C8    C9   C4   C5    180.00   0.0  0
 KNI  CONST_16  C9    C4   C3   C6      0.00   0.0  0
 KNI  CONST_17  C9    C8   C7   C6      0.00   0.0  0
 KNI  CONST_18  N1    C5   C4   C9    180.00   0.0  0
 KNI  CONST_19  C31   C30  C29  C28     0.00   0.0  0
 KNI  CONST_20  C31   C32  C33  C28     0.00   0.0  0
 KNI  CONST_21  C32   C33  C28  C29     0.00   0.0  0
 KNI  CONST_22  C32   C31  C30  C29     0.00   0.0  0
 KNI  CONST_23  C30   C29  C28  C33     0.00   0.0  0
 KNI  CONST_24  C30   C31  C32  C33     0.00   0.0  0
 KNI  CONST_25  O1    C6   C3   C2      0.00   0.0  0
 KNI  CONST_26  O1    C6   C3   C4    180.00   0.0  0
 KNI  CONST_27  O1    C6   C7   C8    180.00   0.0  0
 KNI  CONST_28  C30   C29  C28  C16   180.00   0.0  0
 KNI  CONST_29  C32   C33  C28  C16   180.00   0.0  0
 KNI  CONST_30  H5    C5   N1   C1    180.00   0.0  0
 KNI  CONST_31  H1    C1   C2   C3    180.00   0.0  0
 KNI  CONST_32  H9    C9   C4   C3    180.00   0.0  0
 KNI  CONST_33  H7    C7   C6   C3    180.00   0.0  0
 KNI  CONST_34  H2    C2   C3   C4    180.00   0.0  0
 KNI  CONST_35  H8    C8   C9   C4    180.00   0.0  0
 KNI  CONST_36  H30   C30  C29  C28   180.00   0.0  0
 KNI  CONST_37  H32   C32  C33  C28   180.00   0.0  0
 KNI  CONST_38  H29   C29  C30  C31   180.00   0.0  0
 KNI  CONST_39  H33   C33  C32  C31   180.00   0.0  0
 KNI  CONST_40  H31   C31  C30  C29   180.00   0.0  0
 KNI  CONST_41  C18   N4   C17  O4      0.00   0.0  0
 KNI  CONST_42  C20   N4   C17  O4    180.00   0.0  0
 KNI  CONST_43  C18   N4   C17  C15   180.00   0.0  0
 KNI  CONST_44  C20   N4   C17  C15     0.00   0.0  0
 KNI  CONST_45  C22   N5   C21  C18   180.00   0.0  0
 KNI  CONST_46  HN5   N5   C21  C18     0.00   0.0  0
 KNI  CONST_47  C26   N2   C11  C10   180.00   0.0  0
 KNI  CONST_48  C26   N2   C11  O3      0.00   0.0  0
 KNI  CONST_49  C14   N3   C13  C26   180.00   0.0  0
 KNI  CONST_50  C14   N3   C13  O6      0.00   0.0  0
 KNI  CONST_51  C22   N5   C21  O5      0.00   0.0  0
 KNI  CONST_52  HN2   N2   C11  C10     0.00   0.0  0
 KNI  CONST_53  HN3   N3   C13  C26     0.00   0.0  0
 KNI  Var_01    C18   C19  S2   C20    38.98  30.0  1
 KNI  Var_02    S2    C20  N4   C18    31.92  30.0  1
 KNI  Var_03    C29   C28  C16  C14   109.05  30.0  2
 KNI  Var_04    C11   C10  O1   C6    167.27  30.0  1
 KNI  Var_05    N2    C11  C10  O1    170.78  30.0  3
 KNI  Var_06    C23   C22  N5   C21    62.52  30.0  3
 KNI  Var_07    H271  C27  S1   C12   -60.70  30.0  3
 KNI  Var_08    H121  C12  S1   C27    67.76  30.0  1
 KNI  Var_09    H231  C23  C22  N5    -62.92  30.0  3
 KNI  Var_10    H241  C24  C22  N5   -176.13  30.0  3
 KNI  Var_11    H251  C25  C22  N5    -60.31  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
 KNI  chir_01  C26  C12  C13  N2   negativ
 KNI  chir_02  C15  O2   C14  C17  negativ
 KNI  chir_03  C14  N3   C16  C15  negativ
 KNI  chir_04  C18  N4   C19  C21  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
 KNI  plan-1  C28  0.020
 KNI  plan-1  C16  0.020
 KNI  plan-1  C31  0.020
 KNI  plan-1  C29  0.020
 KNI  plan-1  C33  0.020
 KNI  plan-1  C30  0.020
 KNI  plan-1  C32  0.020
 KNI  plan-1  H31  0.020
 KNI  plan-1  H29  0.020
 KNI  plan-1  H33  0.020
 KNI  plan-1  H30  0.020
 KNI  plan-1  H32  0.020
 KNI  plan-2  C1   0.020
 KNI  plan-2  C2   0.020
 KNI  plan-2  C3   0.020
 KNI  plan-2  C4   0.020
 KNI  plan-2  C5   0.020
 KNI  plan-2  C6   0.020
 KNI  plan-2  C7   0.020
 KNI  plan-2  C8   0.020
 KNI  plan-2  C9   0.020
 KNI  plan-2  N1   0.020
 KNI  plan-2  O1   0.020
 KNI  plan-2  H1   0.020
 KNI  plan-2  H2   0.020
 KNI  plan-2  H5   0.020
 KNI  plan-2  H7   0.020
 KNI  plan-2  H8   0.020
 KNI  plan-2  H9   0.020
 KNI  plan-3  C26  0.020
 KNI  plan-3  C13  0.020
 KNI  plan-3  O6   0.020
 KNI  plan-3  N3   0.020
 KNI  plan-3  C14  0.020
 KNI  plan-3  HN3  0.020
 KNI  plan-4  C17  0.020
 KNI  plan-4  O4   0.020
 KNI  plan-4  C15  0.020
 KNI  plan-4  N4   0.020
 KNI  plan-4  C20  0.020
 KNI  plan-4  C18  0.020
 KNI  plan-5  C18  0.020
 KNI  plan-5  C21  0.020
 KNI  plan-5  O5   0.020
 KNI  plan-5  N5   0.020
 KNI  plan-5  C22  0.020
 KNI  plan-5  HN5  0.020
 KNI  plan-6  C10  0.020
 KNI  plan-6  C11  0.020
 KNI  plan-6  O3   0.020
 KNI  plan-6  N2   0.020
 KNI  plan-6  C26  0.020
 KNI  plan-6  HN2  0.020

