# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 20:16:40 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(O)cccc1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=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
 K57  K57  (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide  peptide  74  37  .  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_K57
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
 K57  C1   C  CR16  0  -0.379  -6.8776  -1.2047  -0.0593
 K57  C2   C  CR16  0  -0.250  -6.0750  -2.0924   0.6374
 K57  C3   C  CR16  0  -0.294  -4.6968  -1.9608   0.5921
 K57  C4   C  CR6   0  -0.065  -4.1310  -0.9365  -0.1619
 K57  C5   C  CR6   0  -0.013  -4.9140  -0.0160  -0.8610
 K57  C6   C  CR6   0   0.336  -6.3040  -0.1767  -0.8030
 K57  C7   C  CH3   0  -0.727  -4.3107   1.1203  -1.6386
 K57  C8   C  C     0   0.485  -2.6397  -0.8578  -0.2609
 K57  O33  O  OH1   0  -0.628  -7.0603   0.6998  -1.4952
 K57  O34  O  O     0  -0.476  -2.0576  -0.9876  -1.3279
 K57  C13  C  C     0   0.530   1.5980  -1.4714   1.5526
 K57  N9   N  NH1   0  -0.616  -2.0165  -0.6430   0.9101
 K57  O26  O  O     0  -0.486   2.2429  -0.9552   2.4561
 K57  C12  C  CH1   0  -0.069   0.0892  -1.6175   1.7062
 K57  C19  C  CR6   0   0.147  -1.0243   2.0602   1.0364
 K57  C11  C  CH2   0  -0.549  -0.3373   0.9207   1.7361
 K57  C22  C  CR16  0  -0.268  -2.3195   4.1434  -0.3123
 K57  C10  C  CH1   0  -0.104  -0.5971  -0.4111   1.0202
 K57  O25  O  OH1   0  -0.660  -0.2540  -1.7161   3.0551
 K57  C20  C  CR16  0  -0.318  -2.2264   2.5771   1.5118
 K57  C24  C  CR16  0  -0.312  -0.4807   2.6010  -0.1274
 K57  C21  C  CR16  0  -0.236  -2.8699   3.6123   0.8459
 K57  C23  C  CR16  0  -0.241  -1.1217   3.6335  -0.7978
 K57  C29  C  C     0   0.596   3.4999   0.0643  -0.1950
 K57  N14  N  NT    0  -0.449   2.1623  -1.8583   0.3960
 K57  O32  O  O     0  -0.466   2.5085   0.5791  -0.6864
 K57  C15  C  CH1   0  -0.177   3.5203  -1.4414   0.1120
 K57  C16  C  CT    0  -0.239   4.0109  -2.3214  -1.0551
 K57  C18  C  CH2   0  -0.419   1.4476  -2.5251  -0.6868
 K57  C27  C  CH3   0  -0.621   4.3923  -3.7027  -0.5296
 K57  C28  C  CH3   0  -0.655   5.1616  -1.7283  -1.8536
 K57  S17  S  S2    0   0.035   2.5333  -2.4334  -2.1267
 K57  C31  C  CT    0   0.096   4.9122   2.1327  -0.1126
 K57  C35  C  CH3   0  -0.641   3.9840   3.0065   0.7320
 K57  C67  C  CH3   0  -0.680   6.3571   2.3531   0.3296
 K57  C71  C  CH3   0  -0.649   4.7822   2.4803  -1.5960
 K57  H36  H  HCR6  0   0.271  -7.9564  -1.3098  -0.0266
 K57  H37  H  HCR6  0   0.262  -6.5293  -2.8895   1.2109
 K57  H38  H  HCR6  0   0.257  -4.0653  -2.6603   1.1250
 K57  H32  H  HCH3  0   0.248  -4.1219   0.8391  -2.6762
 K57  H33  H  HCH3  0   0.244  -4.9667   1.9881  -1.6485
 K57  H34  H  HCH3  0   0.256  -3.3649   1.4448  -1.2085
 K57  H35  H  HOH1  0   0.475  -7.9958   0.5049  -1.3701
 K57  H31  H  HNH1  0   0.405  -2.5838  -0.5199   1.7350
 K57  H22  H  HCH1  0   0.276  -0.2623  -2.5283   1.2117
 K57  H24  H  HCH2  0   0.255  -0.6769   0.8587   2.7725
 K57  H25  H  HCH2  0   0.271   0.7383   1.1006   1.7614
 K57  H28  H  HCR6  0   0.251  -2.8196   4.9494  -0.8336
 K57  H23  H  HCH1  0   0.280  -0.2138  -0.3165   0.0042
 K57  H21  H  HOH1  0   0.450   0.4049  -1.2219   3.5614
 K57  H30  H  HCR6  0   0.244  -2.6641   2.1705   2.4165
 K57  H26  H  HCR6  0   0.261   0.4568   2.2106  -0.5068
 K57  H29  H  HCR6  0   0.251  -3.8042   4.0030   1.2297
 K57  H27  H  HCR6  0   0.251  -0.6828   4.0434  -1.6987
 K57  H11  H  HCH1  0   0.300   4.1586  -1.6364   0.9780
 K57  H19  H  HCH2  0   0.293   1.2367  -3.5622  -0.4222
 K57  H20  H  HCH2  0   0.290   0.5100  -2.0349  -0.9462
 K57  H13  H  HCH3  0   0.248   3.5825  -4.1740   0.0284
 K57  H14  H  HCH3  0   0.248   4.6588  -4.3614  -1.3556
 K57  H15  H  HCH3  0   0.242   5.2554  -3.6277   0.1353
 K57  H16  H  HCH3  0   0.249   6.0393  -1.6038  -1.2178
 K57  H17  H  HCH3  0   0.257   5.4396  -2.4039  -2.6628
 K57  H18  H  HCH3  0   0.253   4.9164  -0.7635  -2.2946
 K57  H10  H  HNH1  0   0.402   5.3516   0.1781   0.5749
 K57  H7   H  HCH3  0   0.227   4.0944   2.7761   1.7926
 K57  H8   H  HCH3  0   0.226   4.2304   4.0598   0.5892
 K57  H9   H  HCH3  0   0.243   2.9395   2.8666   0.4584
 K57  H1   H  HCH3  0   0.238   7.0487   1.7393  -0.2510
 K57  H2   H  HCH3  0   0.243   6.6384   3.3966   0.1885
 K57  H3   H  HCH3  0   0.239   6.4897   2.1116   1.3861
 K57  H4   H  HCH3  0   0.242   3.7615   2.3630  -1.9540
 K57  H5   H  HCH3  0   0.229   5.0771   3.5180  -1.7568
 K57  H6   H  HCH3  0   0.229   5.4345   1.8484  -2.2009
 K57  N30  N  NH1   0  -0.647   4.6275   0.7100   0.1178

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
 K57  C1   C2   aromatic  1.385  0.020  1.385
 K57  C1   C6   aromatic  1.392  0.020  1.392
 K57  C1   H36  single    0.930  0.020  1.080
 K57  C2   C3   aromatic  1.385  0.020  1.385
 K57  C2   H37  single    0.930  0.020  1.080
 K57  C3   C4   aromatic  1.392  0.020  1.392
 K57  C3   H38  single    0.930  0.020  1.080
 K57  C4   C5   aromatic  1.396  0.020  1.396
 K57  C4   C8   single    1.497  0.020  1.497
 K57  C5   C6   aromatic  1.400  0.020  1.400
 K57  C5   C7   single    1.503  0.020  1.503
 K57  C6   O33  single    1.349  0.020  1.349
 K57  C7   H32  single    0.970  0.020  1.090
 K57  C7   H33  single    0.970  0.020  1.090
 K57  C7   H34  single    0.970  0.020  1.090
 K57  C8   N9   single    1.344  0.020  1.344
 K57  C8   O34  double    1.222  0.020  1.222
 K57  N9   C10  single    1.442  0.020  1.442
 K57  N9   H31  single    0.860  0.020  1.020
 K57  C10  C11  single    1.534  0.020  1.534
 K57  C10  C12  single    1.548  0.020  1.548
 K57  C10  H23  single    0.970  0.020  1.090
 K57  C11  C19  single    1.503  0.020  1.503
 K57  C11  H24  single    0.970  0.020  1.090
 K57  C11  H25  single    0.970  0.020  1.090
 K57  C12  C13  single    1.524  0.020  1.524
 K57  C12  O25  single    1.395  0.020  1.395
 K57  C12  H22  single    0.970  0.020  1.090
 K57  C13  N14  single    1.344  0.020  1.344
 K57  C13  O26  double    1.224  0.020  1.224
 K57  N14  C15  single    1.449  0.020  1.449
 K57  N14  C18  single    1.459  0.020  1.459
 K57  C15  C16  single    1.542  0.020  1.542
 K57  C15  C29  single    1.537  0.020  1.537
 K57  C15  H11  single    0.970  0.020  1.090
 K57  C16  S17  single    1.829  0.020  1.829
 K57  C16  C27  single    1.526  0.020  1.526
 K57  C16  C28  single    1.521  0.020  1.521
 K57  S17  C18  single    1.806  0.020  1.806
 K57  C18  H19  single    0.970  0.020  1.090
 K57  C18  H20  single    0.970  0.020  1.090
 K57  C19  C20  aromatic  1.392  0.020  1.392
 K57  C19  C24  aromatic  1.394  0.020  1.394
 K57  C20  C21  aromatic  1.389  0.020  1.389
 K57  C20  H30  single    0.930  0.020  1.080
 K57  C21  C22  aromatic  1.388  0.020  1.388
 K57  C21  H29  single    0.930  0.020  1.080
 K57  C22  C23  aromatic  1.389  0.020  1.389
 K57  C22  H28  single    0.930  0.020  1.080
 K57  C23  C24  aromatic  1.388  0.020  1.388
 K57  C23  H27  single    0.930  0.020  1.080
 K57  C24  H26  single    0.930  0.020  1.080
 K57  O25  H21  single    0.850  0.020  0.980
 K57  C27  H13  single    0.970  0.020  1.090
 K57  C27  H14  single    0.970  0.020  1.090
 K57  C27  H15  single    0.970  0.020  1.090
 K57  C28  H16  single    0.970  0.020  1.090
 K57  C28  H17  single    0.970  0.020  1.090
 K57  C28  H18  single    0.970  0.020  1.090
 K57  C29  N30  single    1.337  0.020  1.337
 K57  C29  O32  double    1.220  0.020  1.220
 K57  N30  C31  single    1.469  0.020  1.469
 K57  N30  H10  single    0.860  0.020  1.020
 K57  C31  C35  single    1.529  0.020  1.529
 K57  C31  C67  single    1.527  0.020  1.527
 K57  C31  C71  single    1.529  0.020  1.529
 K57  O33  H35  single    0.850  0.020  0.980
 K57  C35  H7   single    0.970  0.020  1.090
 K57  C35  H8   single    0.970  0.020  1.090
 K57  C35  H9   single    0.970  0.020  1.090
 K57  C67  H1   single    0.970  0.020  1.090
 K57  C67  H2   single    0.970  0.020  1.090
 K57  C67  H3   single    0.970  0.020  1.090
 K57  C71  H4   single    0.970  0.020  1.090
 K57  C71  H5   single    0.970  0.020  1.090
 K57  C71  H6   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
 K57  H36  C1   C6   119.83  3.000
 K57  H36  C1   C2   119.96  3.000
 K57  C6   C1   C2   120.22  3.000
 K57  H37  C2   C3   120.34  3.000
 K57  H37  C2   C1   119.70  3.000
 K57  C3   C2   C1   119.95  3.000
 K57  H38  C3   C4   120.33  3.000
 K57  H38  C3   C2   120.19  3.000
 K57  C4   C3   C2   119.47  3.000
 K57  C8   C4   C5   119.41  3.000
 K57  C8   C4   C3   118.65  3.000
 K57  C5   C4   C3   121.90  3.000
 K57  C7   C5   C6   120.43  3.000
 K57  C7   C5   C4   122.16  3.000
 K57  C6   C5   C4   117.41  3.000
 K57  O33  C6   C5   117.43  3.000
 K57  O33  C6   C1   121.53  3.000
 K57  C5   C6   C1   121.04  3.000
 K57  H34  C7   H33  106.84  3.000
 K57  H34  C7   H32  107.59  3.000
 K57  H33  C7   H32  107.52  3.000
 K57  H34  C7   C5   111.70  3.000
 K57  H33  C7   C5   111.45  3.000
 K57  H32  C7   C5   111.50  3.000
 K57  N9   C8   O34  123.84  3.000
 K57  O34  C8   C4   121.78  3.000
 K57  N9   C8   C4   114.39  3.000
 K57  H35  O33  C6   110.26  3.000
 K57  N14  C13  C12  118.36  3.000
 K57  N14  C13  O26  122.37  3.000
 K57  C12  C13  O26  119.19  3.000
 K57  H31  N9   C10  118.13  3.000
 K57  H31  N9   C8   118.12  3.000
 K57  C10  N9   C8   123.27  3.000
 K57  H22  C12  O25  107.40  3.000
 K57  H22  C12  C10  107.81  3.000
 K57  O25  C12  C10  111.98  3.000
 K57  H22  C12  C13  110.63  3.000
 K57  O25  C12  C13  110.36  3.000
 K57  C10  C12  C13  108.64  3.000
 K57  C24  C19  C20  118.54  3.000
 K57  C24  C19  C11  120.30  3.000
 K57  C20  C19  C11  121.14  3.000
 K57  H25  C11  H24  107.09  3.000
 K57  H25  C11  C10  108.73  3.000
 K57  H24  C11  C10  109.93  3.000
 K57  H25  C11  C19  109.66  3.000
 K57  H24  C11  C19  110.03  3.000
 K57  C10  C11  C19  111.31  3.000
 K57  H28  C22  C23  120.22  3.000
 K57  H28  C22  C21  120.24  3.000
 K57  C23  C22  C21  119.54  3.000
 K57  H23  C10  C11  107.46  3.000
 K57  H23  C10  C12  108.95  3.000
 K57  C11  C10  C12  113.24  3.000
 K57  H23  C10  N9   106.79  3.000
 K57  C12  C10  N9   110.17  3.000
 K57  C11  C10  N9   109.99  3.000
 K57  H21  O25  C12  107.61  3.000
 K57  H30  C20  C21  119.50  3.000
 K57  H30  C20  C19  119.63  3.000
 K57  C21  C20  C19  120.87  3.000
 K57  H26  C24  C23  119.88  3.000
 K57  H26  C24  C19  119.33  3.000
 K57  C23  C24  C19  120.79  3.000
 K57  H29  C21  C20  119.91  3.000
 K57  H29  C21  C22  119.99  3.000
 K57  C20  C21  C22  120.10  3.000
 K57  H27  C23  C24  119.76  3.000
 K57  H27  C23  C22  120.09  3.000
 K57  C24  C23  C22  120.15  3.000
 K57  N30  C29  C15  114.55  3.000
 K57  N30  C29  O32  125.15  3.000
 K57  C15  C29  O32  120.30  3.000
 K57  C18  N14  C15  116.44  3.000
 K57  C18  N14  C13  124.38  3.000
 K57  C15  N14  C13  118.65  3.000
 K57  H11  C15  C16  108.18  3.000
 K57  H11  C15  N14  109.92  3.000
 K57  C16  C15  N14  106.41  3.000
 K57  H11  C15  C29  109.92  3.000
 K57  C16  C15  C29  114.34  3.000
 K57  N14  C15  C29  107.98  3.000
 K57  S17  C16  C28  109.12  3.000
 K57  C28  C16  C27  110.16  3.000
 K57  S17  C16  C27  110.38  3.000
 K57  C28  C16  C15  114.55  3.000
 K57  C27  C16  C15  109.60  3.000
 K57  S17  C16  C15  102.79  3.000
 K57  H20  C18  H19  108.61  3.000
 K57  H20  C18  S17  107.74  3.000
 K57  H19  C18  S17  110.97  3.000
 K57  H20  C18  N14  113.13  3.000
 K57  H19  C18  N14  110.45  3.000
 K57  S17  C18  N14  105.91  3.000
 K57  H15  C27  H14  108.04  3.000
 K57  H15  C27  H13  107.76  3.000
 K57  H14  C27  H13  107.96  3.000
 K57  H15  C27  C16  110.18  3.000
 K57  H14  C27  C16  110.31  3.000
 K57  H13  C27  C16  112.44  3.000
 K57  H18  C28  H17  107.81  3.000
 K57  H18  C28  H16  108.43  3.000
 K57  H17  C28  H16  107.34  3.000
 K57  H18  C28  C16  112.82  3.000
 K57  H17  C28  C16  109.94  3.000
 K57  H16  C28  C16  110.32  3.000
 K57  C18  S17  C16   91.24  3.000
 K57  C71  C31  C67  109.18  3.000
 K57  C71  C31  C35  110.75  3.000
 K57  C67  C31  C35  109.38  3.000
 K57  C71  C31  N30  110.85  3.000
 K57  C67  C31  N30  106.13  3.000
 K57  C35  C31  N30  110.44  3.000
 K57  H9   C35  H8   107.93  3.000
 K57  H9   C35  H7   108.32  3.000
 K57  H8   C35  H7   107.96  3.000
 K57  H9   C35  C31  111.71  3.000
 K57  H8   C35  C31  110.02  3.000
 K57  H7   C35  C31  110.78  3.000
 K57  H3   C67  H2   107.80  3.000
 K57  H3   C67  H1   108.25  3.000
 K57  H2   C67  H1   107.82  3.000
 K57  H3   C67  C31  111.30  3.000
 K57  H2   C67  C31  110.18  3.000
 K57  H1   C67  C31  111.36  3.000
 K57  H6   C71  H5   107.92  3.000
 K57  H6   C71  H4   108.42  3.000
 K57  H5   C71  H4   107.92  3.000
 K57  H6   C71  C31  110.81  3.000
 K57  H5   C71  C31  109.65  3.000
 K57  H4   C71  C31  111.99  3.000
 K57  H10  N30  C31  116.29  3.000
 K57  H10  N30  C29  117.20  3.000
 K57  C31  N30  C29  126.49  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
 K57  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 K57  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 K57  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 K57  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 K57  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 K57  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 K57  CONST_07  C22  C21  C20  C19    0.00   0.0  0
 K57  CONST_08  C22  C23  C24  C19    0.00   0.0  0
 K57  CONST_09  C23  C24  C19  C20    0.00   0.0  0
 K57  CONST_10  C23  C22  C21  C20    0.00   0.0  0
 K57  CONST_11  C21  C20  C19  C24    0.00   0.0  0
 K57  CONST_12  C21  C22  C23  C24    0.00   0.0  0
 K57  CONST_13  C7   C5   C6   C1   180.00   0.0  0
 K57  CONST_14  O33  C6   C1   C2   180.00   0.0  0
 K57  CONST_15  C8   C4   C3   C2   180.00   0.0  0
 K57  CONST_16  C7   C5   C4   C3   180.00   0.0  0
 K57  CONST_17  O33  C6   C5   C4   180.00   0.0  0
 K57  CONST_18  C8   C4   C5   C6   180.00   0.0  0
 K57  CONST_19  C21  C20  C19  C11  180.00   0.0  0
 K57  CONST_20  C23  C24  C19  C11  180.00   0.0  0
 K57  CONST_21  H38  C3   C2   C1   180.00   0.0  0
 K57  CONST_22  H36  C1   C2   C3   180.00   0.0  0
 K57  CONST_23  H37  C2   C3   C4   180.00   0.0  0
 K57  CONST_24  H29  C21  C20  C19  180.00   0.0  0
 K57  CONST_25  H27  C23  C24  C19  180.00   0.0  0
 K57  CONST_26  H30  C20  C21  C22  180.00   0.0  0
 K57  CONST_27  H26  C24  C23  C22  180.00   0.0  0
 K57  CONST_28  H28  C22  C21  C20  180.00   0.0  0
 K57  CONST_29  C15  N14  C13  O26    0.00   0.0  0
 K57  CONST_30  C18  N14  C13  O26  180.00   0.0  0
 K57  CONST_31  C15  N14  C13  C12  180.00   0.0  0
 K57  CONST_32  C18  N14  C13  C12    0.00   0.0  0
 K57  CONST_33  C10  N9   C8   C4   180.00   0.0  0
 K57  CONST_34  C31  N30  C29  C15  180.00   0.0  0
 K57  CONST_35  H31  N9   C8   C4     0.00   0.0  0
 K57  CONST_36  H10  N30  C29  C15    0.00   0.0  0
 K57  CONST_37  C10  N9   C8   O34    0.00   0.0  0
 K57  CONST_38  C31  N30  C29  O32    0.00   0.0  0
 K57  Var_01    S17  C18  N14  C15   -5.81  30.0  1
 K57  Var_02    C27  C16  S17  C18   79.06  30.0  1
 K57  Var_03    N9   C8   C4   C3   -62.92  30.0  2
 K57  Var_04    C20  C19  C11  C10  100.65  30.0  2
 K57  Var_05    H32  C7   C5   C4    91.03  30.0  2
 K57  Var_06    H13  C27  C16  C15   54.55  30.0  3
 K57  Var_07    H16  C28  C16  C15   62.45  30.0  3
 K57  Var_08    C35  C31  N30  C29   65.34  30.0  3
 K57  Var_09    H7   C35  C31  N30   58.23  30.0  3
 K57  Var_10    H1   C67  C31  N30   60.58  30.0  3
 K57  Var_11    H4   C71  C31  N30   64.88  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
 K57  chir_01  C12  C10  C13  O25  negativ
 K57  chir_02  C10  N9   C11  C12  negativ
 K57  chir_03  C15  N14  C16  C29  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
 K57  plan-1  C1   0.020
 K57  plan-1  C2   0.020
 K57  plan-1  C3   0.020
 K57  plan-1  C4   0.020
 K57  plan-1  C5   0.020
 K57  plan-1  C6   0.020
 K57  plan-1  C7   0.020
 K57  plan-1  C8   0.020
 K57  plan-1  O33  0.020
 K57  plan-1  H36  0.020
 K57  plan-1  H37  0.020
 K57  plan-1  H38  0.020
 K57  plan-2  C19  0.020
 K57  plan-2  C11  0.020
 K57  plan-2  C22  0.020
 K57  plan-2  C20  0.020
 K57  plan-2  C24  0.020
 K57  plan-2  C21  0.020
 K57  plan-2  C23  0.020
 K57  plan-2  H28  0.020
 K57  plan-2  H30  0.020
 K57  plan-2  H26  0.020
 K57  plan-2  H29  0.020
 K57  plan-2  H27  0.020
 K57  plan-3  C13  0.020
 K57  plan-3  O26  0.020
 K57  plan-3  C12  0.020
 K57  plan-3  N14  0.020
 K57  plan-3  C15  0.020
 K57  plan-3  C18  0.020
 K57  plan-4  C29  0.020
 K57  plan-4  O32  0.020
 K57  plan-4  C15  0.020
 K57  plan-4  C31  0.020
 K57  plan-4  H10  0.020
 K57  plan-4  N30  0.020
 K57  plan-5  C4   0.020
 K57  plan-5  C8   0.020
 K57  plan-5  O34  0.020
 K57  plan-5  N9   0.020
 K57  plan-5  C10  0.020
 K57  plan-5  H31  0.020

