# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:52:14 2022
#   Inital geometry file: a 190 line input string
#   Ligand name: (4R)-3-[(1R,3S)-1-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-2-oxo-4-phenylbutyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)[C@H](O)C(=O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4C
#
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
 K64  K64  (4R)-3-[(1R,3S)-1-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-2-oxo-4-phenylbutyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide  ligand  78  41  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K64
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
 K64  C1   C  CR16  0  -0.331  -7.6567  -1.3282   2.1570
 K64  C2   C  CR16  0  -0.252  -7.3330  -0.1224   1.5613
 K64  C3   C  CR16  0  -0.291  -6.1356   0.0139   0.8773
 K64  C4   C  CR6   0  -0.081  -5.2620  -1.0672   0.7880
 K64  C5   C  CR6   0  -0.025  -5.5596  -2.2941   1.3883
 K64  C6   C  CR6   0   0.328  -6.7779  -2.4043   2.0717
 K64  C9   C  CH3   0  -0.786  -4.6252  -3.4724   1.3747
 K64  C13  C  C     0   0.488  -4.0280  -0.8958  -0.0442
 K64  N14  N  NH1   0  -0.612  -3.2533   0.1415   0.3223
 K64  C15  C  CH1   0  -0.188  -2.0935   0.5661  -0.4114
 K64  C16  C  CH2   0  -0.549  -2.2262   2.0501  -0.8133
 K64  C17  C  C     0   0.345  -0.8336   0.3787   0.4199
 K64  C19  C  CH1   0   0.080   0.5132   0.2549  -0.3064
 K64  N20  N  NT    0  -0.436   1.4945   1.0733   0.3514
 K64  C21  C  CH1   0  -0.109   2.8741   0.8892  -0.0514
 K64  C22  C  CT    0  -0.237   3.7102   1.8138   0.8652
 K64  S23  S  S2    0   0.016   2.6789   3.3404   0.9083
 K64  C24  C  CH2   0  -0.417   1.1909   2.4913   0.3001
 K64  C27  C  CR6   0   0.156  -3.4696   2.2805  -1.6246
 K64  C30  C  CR16  0  -0.323  -4.5618   2.9513  -1.0841
 K64  C31  C  CR16  0  -0.242  -5.7222   3.1357  -1.8261
 K64  C32  C  CR16  0  -0.268  -5.8021   2.6500  -3.1233
 K64  C33  C  CR16  0  -0.241  -4.7146   1.9822  -3.6740
 K64  C34  C  CR16  0  -0.291  -3.5589   1.7998  -2.9293
 K64  O41  O  O     0  -0.357  -0.8811   0.3027   1.6200
 K64  O44  O  OH1   0  -0.657   0.3476   0.5228  -1.6752
 K64  C45  C  CH3   0  -0.623   3.8638   1.2815   2.2846
 K64  C49  C  CH3   0  -0.643   5.0647   2.1555   0.2610
 K64  C53  C  C     0   0.534   3.3282  -0.5641   0.0686
 K64  N55  N  NH1   0  -0.624   4.2763  -0.9020  -0.8201
 K64  C56  C  CH2   0  -0.361   4.8761  -2.2203  -0.9092
 K64  O57  O  O     0  -0.475   2.8914  -1.3266   0.9152
 K64  O60  O  OH1   0  -0.627  -7.1580  -3.5453   2.6832
 K64  O62  O  O     0  -0.478  -3.7812  -1.6276  -0.9909
 K64  C63  C  CR6   0   0.049   6.3432  -2.1213  -1.2330
 K64  C66  C  CR16  0  -0.286   6.7588  -2.3098  -2.5465
 K64  C67  C  CR16  0  -0.261   8.0976  -2.2040  -2.8995
 K64  C68  C  CR16  0  -0.250   9.0351  -1.9077  -1.9227
 K64  C69  C  CR16  0  -0.297   8.6271  -1.7214  -0.6080
 K64  C70  C  CR6   0   0.082   7.2880  -1.8221  -0.2413
 K64  C75  C  CH3   0  -0.756   6.8850  -1.6275   1.1916
 K64  H33  H  HCR6  0   0.266  -8.5901  -1.4462   2.6937
 K64  H32  H  HCR6  0   0.261  -8.0197   0.7110   1.6262
 K64  H31  H  HCR6  0   0.271  -5.8897   0.9496   0.3912
 K64  H35  H  HCH3  0   0.260  -5.0248  -4.3013   0.7851
 K64  H36  H  HCH3  0   0.271  -3.6529  -3.2315   0.9576
 K64  H37  H  HCH3  0   0.253  -4.4454  -3.8448   2.3862
 K64  H30  H  HNH1  0   0.406  -3.4962   0.6428   1.1627
 K64  H22  H  HCH1  0   0.296  -2.0307  -0.0394  -1.3147
 K64  H23  H  HCH2  0   0.265  -2.2489   2.6682   0.0886
 K64  H24  H  HCH2  0   0.280  -1.3461   2.3518  -1.3822
 K64  H20  H  HCH1  0   0.299   0.7916  -0.7947  -0.1589
 K64  H11  H  HCH1  0   0.258   3.0413   1.2274  -1.0880
 K64  H12  H  HCH2  0   0.259   0.9743   2.8532  -0.7107
 K64  H13  H  HCH2  0   0.277   0.3455   2.7328   0.9454
 K64  H25  H  HCR6  0   0.255  -4.5049   3.3372  -0.0726
 K64  H26  H  HCR6  0   0.255  -6.5629   3.6575  -1.3870
 K64  H27  H  HCR6  0   0.255  -6.7044   2.7914  -3.7043
 K64  H28  H  HCR6  0   0.254  -4.7676   1.6045  -4.6871
 K64  H29  H  HCR6  0   0.247  -2.7160   1.2789  -3.3691
 K64  H21  H  HOH1  0   0.470   0.8638  -0.1028  -2.1912
 K64  H14  H  HCH3  0   0.248   2.9049   0.9825   2.7037
 K64  H15  H  HCH3  0   0.229   4.5384   0.4229   2.3212
 K64  H16  H  HCH3  0   0.241   4.2913   2.0553   2.9222
 K64  H17  H  HCH3  0   0.252   5.5651   2.9233   0.8514
 K64  H18  H  HCH3  0   0.237   5.7169   1.2810   0.2546
 K64  H19  H  HCH3  0   0.245   4.9681   2.5214  -0.7611
 K64  H10  H  HNH1  0   0.404   4.5107  -0.2452  -1.5483
 K64  H8   H  HCH2  0   0.269   4.3671  -2.8069  -1.6788
 K64  H9   H  HCH2  0   0.267   4.7134  -2.7323   0.0380
 K64  H34  H  HOH1  0   0.483  -6.5338  -4.2602   2.5178
 K64  H7   H  HCR6  0   0.252   6.0209  -2.5446  -3.3051
 K64  H6   H  HCR6  0   0.255   8.4019  -2.3552  -3.9270
 K64  H5   H  HCR6  0   0.255  10.0839  -1.8250  -2.1774
 K64  H4   H  HCR6  0   0.249   9.3665  -1.4983   0.1522
 K64  H1   H  HCH3  0   0.242   6.1818  -0.8013   1.3064
 K64  H2   H  HCH3  0   0.252   6.3965  -2.5148   1.5980
 K64  H3   H  HCH3  0   0.257   7.7494  -1.4110   1.8170

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
 K64  C1   C2   aromatic  1.383  0.020  1.383
 K64  C1   C6   aromatic  1.392  0.020  1.392
 K64  C1   H33  single    0.930  0.020  1.080
 K64  C2   C3   aromatic  1.386  0.020  1.386
 K64  C2   H32  single    0.930  0.020  1.080
 K64  C3   C4   aromatic  1.393  0.020  1.393
 K64  C3   H31  single    0.930  0.020  1.080
 K64  C4   C5   aromatic  1.398  0.020  1.398
 K64  C4   C13  single    1.498  0.020  1.498
 K64  C5   C6   aromatic  1.401  0.020  1.401
 K64  C5   C9   single    1.504  0.020  1.504
 K64  C6   O60  single    1.349  0.020  1.349
 K64  C9   H35  single    0.970  0.020  1.090
 K64  C9   H36  single    0.970  0.020  1.090
 K64  C9   H37  single    0.970  0.020  1.090
 K64  C13  N14  single    1.345  0.020  1.345
 K64  C13  O62  double    1.222  0.020  1.222
 K64  N14  C15  single    1.437  0.020  1.437
 K64  N14  H30  single    0.860  0.020  1.020
 K64  C15  C16  single    1.543  0.020  1.543
 K64  C15  C17  single    1.521  0.020  1.521
 K64  C15  H22  single    0.970  0.020  1.090
 K64  C16  C27  single    1.502  0.020  1.502
 K64  C16  H23  single    0.970  0.020  1.090
 K64  C16  H24  single    0.970  0.020  1.090
 K64  C17  C19  single    1.535  0.020  1.535
 K64  C17  O41  double    1.203  0.020  1.203
 K64  C19  N20  single    1.437  0.020  1.437
 K64  C19  O44  single    1.405  0.020  1.405
 K64  C19  H20  single    0.970  0.020  1.090
 K64  N20  C21  single    1.449  0.020  1.449
 K64  N20  C24  single    1.451  0.020  1.451
 K64  C21  C22  single    1.547  0.020  1.547
 K64  C21  C53  single    1.527  0.020  1.527
 K64  C21  H11  single    0.970  0.020  1.090
 K64  C22  S23  single    1.843  0.020  1.843
 K64  C22  C45  single    1.524  0.020  1.524
 K64  C22  C49  single    1.522  0.020  1.522
 K64  S23  C24  single    1.818  0.020  1.818
 K64  C24  H12  single    0.970  0.020  1.090
 K64  C24  H13  single    0.970  0.020  1.090
 K64  C27  C30  aromatic  1.391  0.020  1.391
 K64  C27  C34  aromatic  1.393  0.020  1.393
 K64  C30  C31  aromatic  1.390  0.020  1.390
 K64  C30  H25  single    0.930  0.020  1.080
 K64  C31  C32  aromatic  1.388  0.020  1.388
 K64  C31  H26  single    0.930  0.020  1.080
 K64  C32  C33  aromatic  1.390  0.020  1.390
 K64  C32  H27  single    0.930  0.020  1.080
 K64  C33  C34  aromatic  1.387  0.020  1.387
 K64  C33  H28  single    0.930  0.020  1.080
 K64  C34  H29  single    0.930  0.020  1.080
 K64  O44  H21  single    0.850  0.020  0.980
 K64  C45  H14  single    0.970  0.020  1.090
 K64  C45  H15  single    0.970  0.020  1.090
 K64  C45  H16  single    0.970  0.020  1.090
 K64  C49  H17  single    0.970  0.020  1.090
 K64  C49  H18  single    0.970  0.020  1.090
 K64  C49  H19  single    0.970  0.020  1.090
 K64  C53  N55  single    1.343  0.020  1.343
 K64  C53  O57  double    1.220  0.020  1.220
 K64  N55  C56  single    1.451  0.020  1.451
 K64  N55  H10  single    0.860  0.020  1.020
 K64  C56  C63  single    1.506  0.020  1.506
 K64  C56  H8   single    0.970  0.020  1.090
 K64  C56  H9   single    0.970  0.020  1.090
 K64  O60  H34  single    0.850  0.020  0.980
 K64  C63  C66  aromatic  1.391  0.020  1.391
 K64  C63  C70  aromatic  1.402  0.020  1.402
 K64  C66  C67  aromatic  1.389  0.020  1.389
 K64  C66  H7   single    0.930  0.020  1.080
 K64  C67  C68  aromatic  1.386  0.020  1.386
 K64  C67  H6   single    0.930  0.020  1.080
 K64  C68  C69  aromatic  1.389  0.020  1.389
 K64  C68  H5   single    0.930  0.020  1.080
 K64  C69  C70  aromatic  1.392  0.020  1.392
 K64  C69  H4   single    0.930  0.020  1.080
 K64  C70  C75  single    1.501  0.020  1.501
 K64  C75  H1   single    0.970  0.020  1.090
 K64  C75  H2   single    0.970  0.020  1.090
 K64  C75  H3   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
 K64  H33  C1   C6   119.35  3.000
 K64  H33  C1   C2   120.66  3.000
 K64  C6   C1   C2   119.99  3.000
 K64  H32  C2   C3   120.15  3.000
 K64  H32  C2   C1   119.81  3.000
 K64  C3   C2   C1   120.03  3.000
 K64  H31  C3   C4   119.97  3.000
 K64  H31  C3   C2   120.19  3.000
 K64  C4   C3   C2   119.82  3.000
 K64  C13  C4   C5   120.95  3.000
 K64  C13  C4   C3   117.60  3.000
 K64  C5   C4   C3   121.35  3.000
 K64  C9   C5   C6   118.88  3.000
 K64  C9   C5   C4   123.47  3.000
 K64  C6   C5   C4   117.62  3.000
 K64  O60  C6   C5   122.17  3.000
 K64  O60  C6   C1   116.63  3.000
 K64  C5   C6   C1   121.20  3.000
 K64  H37  C9   H36  106.51  3.000
 K64  H37  C9   H35  107.52  3.000
 K64  H36  C9   H35  106.78  3.000
 K64  H37  C9   C5   111.15  3.000
 K64  H36  C9   C5   112.72  3.000
 K64  H35  C9   C5   111.83  3.000
 K64  O62  C13  N14  123.82  3.000
 K64  O62  C13  C4   121.89  3.000
 K64  N14  C13  C4   114.28  3.000
 K64  H30  N14  C15  118.24  3.000
 K64  H30  N14  C13  118.14  3.000
 K64  C15  N14  C13  123.61  3.000
 K64  H22  C15  C17  109.69  3.000
 K64  H22  C15  C16  108.88  3.000
 K64  C17  C15  C16  109.40  3.000
 K64  H22  C15  N14  107.80  3.000
 K64  C17  C15  N14  110.68  3.000
 K64  C16  C15  N14  110.35  3.000
 K64  H24  C16  H23  106.90  3.000
 K64  H24  C16  C27  110.11  3.000
 K64  H23  C16  C27  109.97  3.000
 K64  H24  C16  C15  109.42  3.000
 K64  H23  C16  C15  109.30  3.000
 K64  C27  C16  C15  111.05  3.000
 K64  O41  C17  C19  120.09  3.000
 K64  O41  C17  C15  121.34  3.000
 K64  C19  C17  C15  118.56  3.000
 K64  H20  C19  O44  110.11  3.000
 K64  H20  C19  N20  108.08  3.000
 K64  O44  C19  N20  114.70  3.000
 K64  H20  C19  C17  103.68  3.000
 K64  O44  C19  C17  110.01  3.000
 K64  N20  C19  C17  109.67  3.000
 K64  C24  N20  C21  108.28  3.000
 K64  C24  N20  C19  113.42  3.000
 K64  C21  N20  C19  116.78  3.000
 K64  H11  C21  C53  108.69  3.000
 K64  H11  C21  C22  106.95  3.000
 K64  C53  C21  C22  111.18  3.000
 K64  H11  C21  N20  111.50  3.000
 K64  C53  C21  N20  112.47  3.000
 K64  C22  C21  N20  105.89  3.000
 K64  C49  C22  C45  111.01  3.000
 K64  C49  C22  S23  108.74  3.000
 K64  C45  C22  S23  108.90  3.000
 K64  C49  C22  C21  112.33  3.000
 K64  C45  C22  C21  113.43  3.000
 K64  S23  C22  C21  101.91  3.000
 K64  C24  S23  C22   93.63  3.000
 K64  H13  C24  H12  108.64  3.000
 K64  H13  C24  S23  109.45  3.000
 K64  H12  C24  S23  108.44  3.000
 K64  H13  C24  N20  110.96  3.000
 K64  H12  C24  N20  113.39  3.000
 K64  S23  C24  N20  105.86  3.000
 K64  C34  C27  C30  118.68  3.000
 K64  C34  C27  C16  120.39  3.000
 K64  C30  C27  C16  120.92  3.000
 K64  H25  C30  C31  119.65  3.000
 K64  H25  C30  C27  119.54  3.000
 K64  C31  C30  C27  120.81  3.000
 K64  H26  C31  C32  120.22  3.000
 K64  H26  C31  C30  119.73  3.000
 K64  C32  C31  C30  120.05  3.000
 K64  H27  C32  C33  120.15  3.000
 K64  H27  C32  C31  120.27  3.000
 K64  C33  C32  C31  119.58  3.000
 K64  H28  C33  C34  119.83  3.000
 K64  H28  C33  C32  120.01  3.000
 K64  C34  C33  C32  120.16  3.000
 K64  H29  C34  C33  119.55  3.000
 K64  H29  C34  C27  119.73  3.000
 K64  C33  C34  C27  120.72  3.000
 K64  H21  O44  C19  109.62  3.000
 K64  H16  C45  H15  107.22  3.000
 K64  H16  C45  H14  108.38  3.000
 K64  H15  C45  H14  108.38  3.000
 K64  H16  C45  C22  109.66  3.000
 K64  H15  C45  C22  111.59  3.000
 K64  H14  C45  C22  111.47  3.000
 K64  H19  C49  H18  108.46  3.000
 K64  H19  C49  H17  108.18  3.000
 K64  H18  C49  H17  107.06  3.000
 K64  H19  C49  C22  111.64  3.000
 K64  H18  C49  C22  110.76  3.000
 K64  H17  C49  C22  110.59  3.000
 K64  O57  C53  N55  123.69  3.000
 K64  O57  C53  C21  122.87  3.000
 K64  N55  C53  C21  113.42  3.000
 K64  H10  N55  C56  116.83  3.000
 K64  H10  N55  C53  118.57  3.000
 K64  C56  N55  C53  124.14  3.000
 K64  H9   C56  H8   106.89  3.000
 K64  H9   C56  C63  111.32  3.000
 K64  H8   C56  C63  109.72  3.000
 K64  H9   C56  N55  108.18  3.000
 K64  H8   C56  N55  109.77  3.000
 K64  C63  C56  N55  110.87  3.000
 K64  H34  O60  C6   111.55  3.000
 K64  C70  C63  C66  119.71  3.000
 K64  C70  C63  C56  121.24  3.000
 K64  C66  C63  C56  119.04  3.000
 K64  H7   C66  C67  119.67  3.000
 K64  H7   C66  C63  119.13  3.000
 K64  C67  C66  C63  121.20  3.000
 K64  H6   C67  C68  120.59  3.000
 K64  H6   C67  C66  120.12  3.000
 K64  C68  C67  C66  119.30  3.000
 K64  H5   C68  C69  119.80  3.000
 K64  H5   C68  C67  120.39  3.000
 K64  C69  C68  C67  119.80  3.000
 K64  H4   C69  C70  119.11  3.000
 K64  H4   C69  C68  119.41  3.000
 K64  C70  C69  C68  121.48  3.000
 K64  C75  C70  C69  120.02  3.000
 K64  C75  C70  C63  121.46  3.000
 K64  C69  C70  C63  118.51  3.000
 K64  H3   C75  H2   107.65  3.000
 K64  H3   C75  H1   107.50  3.000
 K64  H2   C75  H1   106.74  3.000
 K64  H3   C75  C70  111.16  3.000
 K64  H2   C75  C70  111.73  3.000
 K64  H1   C75  C70  111.81  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
 K64  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 K64  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 K64  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 K64  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 K64  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 K64  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 K64  CONST_07  C32  C31  C30  C27     0.00   0.0  0
 K64  CONST_08  C32  C33  C34  C27     0.00   0.0  0
 K64  CONST_09  C33  C34  C27  C30     0.00   0.0  0
 K64  CONST_10  C33  C32  C31  C30     0.00   0.0  0
 K64  CONST_11  C34  C27  C30  C31     0.00   0.0  0
 K64  CONST_12  C34  C33  C32  C31     0.00   0.0  0
 K64  CONST_13  C68  C67  C66  C63     0.00   0.0  0
 K64  CONST_14  C68  C69  C70  C63     0.00   0.0  0
 K64  CONST_15  C69  C70  C63  C66     0.00   0.0  0
 K64  CONST_16  C69  C68  C67  C66     0.00   0.0  0
 K64  CONST_17  C70  C63  C66  C67     0.00   0.0  0
 K64  CONST_18  C70  C69  C68  C67     0.00   0.0  0
 K64  CONST_19  C9   C5   C6   C1    180.00   0.0  0
 K64  CONST_20  O60  C6   C1   C2    180.00   0.0  0
 K64  CONST_21  C13  C4   C3   C2    180.00   0.0  0
 K64  CONST_22  C9   C5   C4   C3    180.00   0.0  0
 K64  CONST_23  O60  C6   C5   C4    180.00   0.0  0
 K64  CONST_24  C13  C4   C5   C6    180.00   0.0  0
 K64  CONST_25  C31  C30  C27  C16   180.00   0.0  0
 K64  CONST_26  C33  C34  C27  C16   180.00   0.0  0
 K64  CONST_27  C67  C66  C63  C56   180.00   0.0  0
 K64  CONST_28  C69  C70  C63  C56   180.00   0.0  0
 K64  CONST_29  C75  C70  C63  C66   180.00   0.0  0
 K64  CONST_30  C75  C70  C69  C68   180.00   0.0  0
 K64  CONST_31  H31  C3   C2   C1    180.00   0.0  0
 K64  CONST_32  H33  C1   C2   C3    180.00   0.0  0
 K64  CONST_33  H32  C2   C3   C4    180.00   0.0  0
 K64  CONST_34  H26  C31  C30  C27   180.00   0.0  0
 K64  CONST_35  H28  C33  C34  C27   180.00   0.0  0
 K64  CONST_36  H29  C34  C27  C30   180.00   0.0  0
 K64  CONST_37  H27  C32  C31  C30   180.00   0.0  0
 K64  CONST_38  H25  C30  C31  C32   180.00   0.0  0
 K64  CONST_39  H6   C67  C66  C63   180.00   0.0  0
 K64  CONST_40  H4   C69  C70  C63   180.00   0.0  0
 K64  CONST_41  H5   C68  C67  C66   180.00   0.0  0
 K64  CONST_42  H7   C66  C67  C68   180.00   0.0  0
 K64  CONST_43  C15  N14  C13  C4    180.00   0.0  0
 K64  CONST_44  C56  N55  C53  C21   180.00   0.0  0
 K64  CONST_45  H30  N14  C13  C4      0.00   0.0  0
 K64  CONST_46  H10  N55  C53  C21     0.00   0.0  0
 K64  CONST_47  O62  C13  N14  C15     0.00   0.0  0
 K64  CONST_48  O57  C53  N55  C56     0.00   0.0  0
 K64  Var_01    S23  C24  N20  C21   -38.72  30.0  1
 K64  Var_02    C45  C22  S23  C24  -102.88  30.0  1
 K64  Var_03    N14  C13  C4   C3     56.55  30.0  2
 K64  Var_04    C30  C27  C16  C15   107.86  30.0  2
 K64  Var_05    C66  C63  C56  N55   -99.29  30.0  2
 K64  Var_06    H35  C9   C5   C4   -113.34  30.0  2
 K64  Var_07    H14  C45  C22  C21   -49.23  30.0  3
 K64  Var_08    H17  C49  C22  C21   171.35  30.0  3
 K64  Var_09    H1   C75  C70  C63   -60.31  30.0  2
 K64  Var_10    C63  C56  N55  C53  -142.54  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
 K64  chir_01  C15  N14  C16  C17  negativ
 K64  chir_02  C19  O44  N20  C17  negativ
 K64  chir_03  C21  N20  C53  C22  positiv

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
 K64  plan-1  C1   0.020
 K64  plan-1  C2   0.020
 K64  plan-1  C3   0.020
 K64  plan-1  C4   0.020
 K64  plan-1  C5   0.020
 K64  plan-1  C6   0.020
 K64  plan-1  C9   0.020
 K64  plan-1  C13  0.020
 K64  plan-1  O60  0.020
 K64  plan-1  H33  0.020
 K64  plan-1  H32  0.020
 K64  plan-1  H31  0.020
 K64  plan-2  C16  0.020
 K64  plan-2  C27  0.020
 K64  plan-2  C30  0.020
 K64  plan-2  C31  0.020
 K64  plan-2  C32  0.020
 K64  plan-2  C33  0.020
 K64  plan-2  C34  0.020
 K64  plan-2  H25  0.020
 K64  plan-2  H26  0.020
 K64  plan-2  H27  0.020
 K64  plan-2  H28  0.020
 K64  plan-2  H29  0.020
 K64  plan-3  C56  0.020
 K64  plan-3  C63  0.020
 K64  plan-3  C66  0.020
 K64  plan-3  C67  0.020
 K64  plan-3  C68  0.020
 K64  plan-3  C69  0.020
 K64  plan-3  C70  0.020
 K64  plan-3  C75  0.020
 K64  plan-3  H7   0.020
 K64  plan-3  H6   0.020
 K64  plan-3  H5   0.020
 K64  plan-3  H4   0.020
 K64  plan-4  C21  0.020
 K64  plan-4  C53  0.020
 K64  plan-4  N55  0.020
 K64  plan-4  C56  0.020
 K64  plan-4  O57  0.020
 K64  plan-4  H10  0.020
 K64  plan-5  C4   0.020
 K64  plan-5  C13  0.020
 K64  plan-5  N14  0.020
 K64  plan-5  C15  0.020
 K64  plan-5  O62  0.020
 K64  plan-5  H30  0.020
 K64  plan-6  C15  0.020
 K64  plan-6  C17  0.020
 K64  plan-6  C19  0.020
 K64  plan-6  O41  0.020

