# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 07:55:26 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S)-1,2-dihydroxy-5-methylhexan-3-yl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)CO
#
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
 2MK  2MK  N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S)-1,2-dihydroxy-5-methylhexan-3-yl]-L-leucinamide  peptide  81  36  .  2022-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_2MK
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
 2MK  C27  C  C     0   0.765  -3.0394   0.1243   0.0377
 2MK  O36  O  O     0  -0.518  -2.9484   0.8803   0.9833
 2MK  O28  O  O2    0  -0.478  -3.9100   0.2717  -0.9636
 2MK  C29  C  CH2   0  -0.242  -4.7948   1.3971  -0.8958
 2MK  C30  C  CR6   0   0.075  -5.7057   1.3061  -2.0819
 2MK  C35  C  CR16  0  -0.295  -5.4414   2.0345  -3.2372
 2MK  C34  C  CR16  0  -0.242  -6.2748   1.9308  -4.3436
 2MK  C33  C  CR16  0  -0.261  -7.3794   1.0910  -4.3034
 2MK  C32  C  CR16  0  -0.242  -7.6500   0.3591  -3.1534
 2MK  C31  C  CR16  0  -0.286  -6.8166   0.4669  -2.0495
 2MK  N26  N  NH1   0  -0.661  -2.2917  -0.9839  -0.1248
 2MK  C25  C  CH1   0  -0.217  -1.1910  -1.2560   0.7577
 2MK  C24  C  C     0   0.582  -0.1060  -0.1893   0.6227
 2MK  O41  O  O     0  -0.473   0.0664   0.4318  -0.4116
 2MK  C37  C  CH2   0  -0.440  -0.5717  -2.6164   0.4232
 2MK  C38  C  CH1   0  -0.236  -1.5339  -3.8041   0.5015
 2MK  C39  C  CH3   0  -0.651  -0.7763  -5.0847   0.1632
 2MK  C40  C  CH3   0  -0.664  -2.1988  -3.9162   1.8688
 2MK  N23  N  NH1   0  -0.637   0.6742  -0.0315   1.7065
 2MK  C22  C  CH1   0  -0.202   1.9197   0.6838   1.6169
 2MK  C21  C  C     0   0.573   2.8598  -0.0359   0.6458
 2MK  O46  O  O     0  -0.482   2.9113  -1.2531   0.5979
 2MK  C42  C  CH2   0  -0.444   2.5919   0.7749   2.9856
 2MK  C43  C  CH1   0  -0.235   1.7999   1.5365   4.0504
 2MK  C44  C  CH3   0  -0.652   2.5796   1.5256   5.3617
 2MK  C45  C  CH3   0  -0.664   1.4856   2.9658   3.6211
 2MK  C1   C  CH1   0   0.017   6.0071   0.4322  -0.6742
 2MK  O10  O  OH1   0  -0.662   6.3845   1.7540  -0.3621
 2MK  C11  C  CH1   0  -0.126   4.5434   0.3395  -1.1269
 2MK  C12  C  CH2   0  -0.416   4.2861   1.1372  -2.4028
 2MK  C47  C  CH3   0  -0.651   2.7017   1.9720  -4.1456
 2MK  C19  C  CH3   0  -0.656   2.4293  -0.3627  -3.2727
 2MK  N20  N  NH1   0  -0.648   3.6406   0.7830  -0.0791
 2MK  H38  H  HCH2  0   0.249  -5.3663   1.3691   0.0342
 2MK  H39  H  HCH2  0   0.250  -4.2224   2.3268  -0.9152
 2MK  H44  H  HCR6  0   0.256  -4.5809   2.6921  -3.2711
 2MK  H43  H  HCR6  0   0.258  -6.0616   2.5067  -5.2350
 2MK  H42  H  HCR6  0   0.259  -8.0302   1.0086  -5.1642
 2MK  H41  H  HCR6  0   0.259  -8.5129  -0.2930  -3.1164
 2MK  H40  H  HCR6  0   0.255  -7.0356  -0.1020  -1.1533
 2MK  H37  H  HNH1  0   0.403  -2.3342  -1.4721  -1.0060
 2MK  H27  H  HCH1  0   0.275  -1.5518  -1.2725   1.7903
 2MK  H28  H  HCH2  0   0.247  -0.1323  -2.5662  -0.5784
 2MK  H29  H  HCH2  0   0.246   0.2597  -2.7866   1.1120
 2MK  H30  H  HCH1  0   0.224  -2.3188  -3.6732  -0.2509
 2MK  H34  H  HCH3  0   0.216   0.0136  -5.2742   0.8941
 2MK  H35  H  HCH3  0   0.229  -1.4426  -5.9484   0.1626
 2MK  H36  H  HCH3  0   0.227  -0.3096  -5.0265  -0.8218
 2MK  H31  H  HCH3  0   0.230  -2.8314  -3.0561   2.0935
 2MK  H32  H  HCH3  0   0.233  -2.8316  -4.8036   1.9188
 2MK  H33  H  HCH3  0   0.217  -1.4511  -3.9970   2.6620
 2MK  H26  H  HNH1  0   0.402   0.5236  -0.6275   2.5060
 2MK  H2   H  HCH1  0   0.270   1.7230   1.6934   1.2453
 2MK  H17  H  HCH2  0   0.248   2.8086  -0.2374   3.3432
 2MK  H18  H  HCH2  0   0.241   3.5622   1.2643   2.8511
 2MK  H19  H  HCH1  0   0.226   0.8511   1.0163   4.2229
 2MK  H23  H  HCH3  0   0.215   3.5356   2.0439   5.2524
 2MK  H24  H  HCH3  0   0.229   2.0218   2.0247   6.1553
 2MK  H25  H  HCH3  0   0.227   2.7907   0.5075   5.6936
 2MK  H20  H  HCH3  0   0.217   2.3998   3.5066   3.3636
 2MK  H21  H  HCH3  0   0.230   0.8222   3.0030   2.7559
 2MK  H22  H  HCH3  0   0.233   0.9942   3.5123   4.4271
 2MK  H1   H  HCH1  0   0.223   2.1755   1.4266  -2.1502
 2MK  H5   H  HCH1  0   0.233   6.6278   0.1380  -1.5279
 2MK  H6   H  HOH1  0   0.438   5.9182   2.0262   0.4361
 2MK  H7   H  HCH1  0   0.256   4.3288  -0.7137  -1.3153
 2MK  H8   H  HCH2  0   0.226   4.9710   0.7723  -3.1761
 2MK  H9   H  HCH2  0   0.229   4.5521   2.1853  -2.2303
 2MK  H10  H  HCH3  0   0.212   3.3440   1.6412  -4.9659
 2MK  H11  H  HCH3  0   0.224   1.6742   1.9732  -4.5135
 2MK  H12  H  HCH3  0   0.222   2.9714   3.0034  -3.9101
 2MK  H13  H  HCH3  0   0.208   3.0925  -0.7978  -4.0249
 2MK  H14  H  HCH3  0   0.231   2.4336  -1.0162  -2.4004
 2MK  H15  H  HCH3  0   0.224   1.4158  -0.3754  -3.6770
 2MK  H16  H  HNH1  0   0.397   3.4319   1.7693  -0.0465
 2MK  H45  H  HOH1  0   0.455   7.8507  -1.1059   1.4674
 2MK  C13  C  CH1   0  -0.236   2.8515   1.0622  -2.9302
 2MK  C9   C  CH2   0  -0.161   6.2983  -0.5291   0.4673
 2MK  O1   O  OH1   0  -0.670   7.6839  -0.5256   0.7197
 2MK  H3   H  HCH2  0   0.189   5.7301  -0.2266   1.3589
 2MK  H4   H  HCH2  0   0.201   5.9381  -1.5269   0.1868

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
 2MK  C35  C34  aromatic  1.389  0.020  1.389
 2MK  C35  C30  aromatic  1.391  0.020  1.391
 2MK  C29  C30  single    1.498  0.020  1.498
 2MK  C29  O28  single    1.433  0.020  1.433
 2MK  C34  C33  aromatic  1.388  0.020  1.388
 2MK  C40  C38  single    1.525  0.020  1.525
 2MK  C30  C31  aromatic  1.393  0.020  1.393
 2MK  C39  C38  single    1.526  0.020  1.526
 2MK  C38  C37  single    1.531  0.020  1.531
 2MK  O28  C27  single    1.335  0.020  1.335
 2MK  C27  O36  double    1.214  0.020  1.214
 2MK  C27  N26  single    1.347  0.020  1.347
 2MK  C33  C32  aromatic  1.390  0.020  1.390
 2MK  N26  C25  single    1.437  0.020  1.437
 2MK  C31  C32  aromatic  1.387  0.020  1.387
 2MK  C37  C25  single    1.532  0.020  1.532
 2MK  C25  C24  single    1.527  0.020  1.527
 2MK  C24  N23  single    1.345  0.020  1.345
 2MK  C24  O41  double    1.219  0.020  1.219
 2MK  N23  C22  single    1.439  0.020  1.439
 2MK  C22  C42  single    1.528  0.020  1.528
 2MK  C22  C21  single    1.531  0.020  1.531
 2MK  C42  C43  single    1.530  0.020  1.530
 2MK  O46  C21  double    1.219  0.020  1.219
 2MK  C44  C43  single    1.526  0.020  1.526
 2MK  C21  N20  single    1.344  0.020  1.344
 2MK  C43  C45  single    1.525  0.020  1.525
 2MK  C19  C13  single    1.525  0.020  1.525
 2MK  N20  C11  single    1.453  0.020  1.453
 2MK  C13  C47  single    1.526  0.020  1.526
 2MK  C13  C12  single    1.530  0.020  1.530
 2MK  C11  C12  single    1.527  0.020  1.527
 2MK  C11  C1   single    1.535  0.020  1.535
 2MK  C9   C1   single    1.520  0.020  1.520
 2MK  C1   O10  single    1.410  0.020  1.410
 2MK  C9   O1   single    1.408  0.020  1.408
 2MK  C13  H1   single    0.970  0.020  1.090
 2MK  C22  H2   single    0.970  0.020  1.090
 2MK  C9   H3   single    0.970  0.020  1.090
 2MK  C9   H4   single    0.970  0.020  1.090
 2MK  C1   H5   single    0.970  0.020  1.090
 2MK  O10  H6   single    0.850  0.020  0.980
 2MK  C11  H7   single    0.970  0.020  1.090
 2MK  C12  H8   single    0.970  0.020  1.090
 2MK  C12  H9   single    0.970  0.020  1.090
 2MK  C47  H10  single    0.970  0.020  1.090
 2MK  C47  H11  single    0.970  0.020  1.090
 2MK  C47  H12  single    0.970  0.020  1.090
 2MK  C19  H13  single    0.970  0.020  1.090
 2MK  C19  H14  single    0.970  0.020  1.090
 2MK  C19  H15  single    0.970  0.020  1.090
 2MK  N20  H16  single    0.860  0.020  1.020
 2MK  C42  H17  single    0.970  0.020  1.090
 2MK  C42  H18  single    0.970  0.020  1.090
 2MK  C43  H19  single    0.970  0.020  1.090
 2MK  C45  H20  single    0.970  0.020  1.090
 2MK  C45  H21  single    0.970  0.020  1.090
 2MK  C45  H22  single    0.970  0.020  1.090
 2MK  C44  H23  single    0.970  0.020  1.090
 2MK  C44  H24  single    0.970  0.020  1.090
 2MK  C44  H25  single    0.970  0.020  1.090
 2MK  N23  H26  single    0.860  0.020  1.020
 2MK  C25  H27  single    0.970  0.020  1.090
 2MK  C37  H28  single    0.970  0.020  1.090
 2MK  C37  H29  single    0.970  0.020  1.090
 2MK  C38  H30  single    0.970  0.020  1.090
 2MK  C40  H31  single    0.970  0.020  1.090
 2MK  C40  H32  single    0.970  0.020  1.090
 2MK  C40  H33  single    0.970  0.020  1.090
 2MK  C39  H34  single    0.970  0.020  1.090
 2MK  C39  H35  single    0.970  0.020  1.090
 2MK  C39  H36  single    0.970  0.020  1.090
 2MK  N26  H37  single    0.860  0.020  1.020
 2MK  C29  H38  single    0.970  0.020  1.090
 2MK  C29  H39  single    0.970  0.020  1.090
 2MK  C31  H40  single    0.930  0.020  1.080
 2MK  C32  H41  single    0.930  0.020  1.080
 2MK  C33  H42  single    0.930  0.020  1.080
 2MK  C34  H43  single    0.930  0.020  1.080
 2MK  C35  H44  single    0.930  0.020  1.080
 2MK  O1   H45  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
 2MK  N26  C27  O28  111.25  3.000
 2MK  N26  C27  O36  124.39  3.000
 2MK  O28  C27  O36  124.35  3.000
 2MK  C29  O28  C27  116.99  3.000
 2MK  H39  C29  H38  108.14  3.000
 2MK  H39  C29  C30  110.88  3.000
 2MK  H38  C29  C30  110.76  3.000
 2MK  H39  C29  O28  110.12  3.000
 2MK  H38  C29  O28  110.08  3.000
 2MK  C30  C29  O28  106.87  3.000
 2MK  C31  C30  C35  119.11  3.000
 2MK  C31  C30  C29  120.21  3.000
 2MK  C35  C30  C29  120.67  3.000
 2MK  H44  C35  C34  119.79  3.000
 2MK  H44  C35  C30  119.65  3.000
 2MK  C34  C35  C30  120.56  3.000
 2MK  H43  C34  C33  120.16  3.000
 2MK  H43  C34  C35  119.87  3.000
 2MK  C33  C34  C35  119.97  3.000
 2MK  H42  C33  C32  120.07  3.000
 2MK  H42  C33  C34  120.10  3.000
 2MK  C32  C33  C34  119.83  3.000
 2MK  H41  C32  C31  119.91  3.000
 2MK  H41  C32  C33  120.06  3.000
 2MK  C31  C32  C33  120.04  3.000
 2MK  H40  C31  C32  119.72  3.000
 2MK  H40  C31  C30  119.78  3.000
 2MK  C32  C31  C30  120.50  3.000
 2MK  H37  N26  C25  118.52  3.000
 2MK  H37  N26  C27  118.71  3.000
 2MK  C25  N26  C27  120.47  3.000
 2MK  H27  C25  C37  109.03  3.000
 2MK  H27  C25  C24  109.16  3.000
 2MK  C37  C25  C24  108.28  3.000
 2MK  H27  C25  N26  109.27  3.000
 2MK  C24  C25  N26  110.96  3.000
 2MK  C37  C25  N26  110.11  3.000
 2MK  N23  C24  O41  122.83  3.000
 2MK  O41  C24  C25  122.09  3.000
 2MK  N23  C24  C25  115.01  3.000
 2MK  H29  C37  H28  106.16  3.000
 2MK  H29  C37  C38  108.97  3.000
 2MK  H28  C37  C38  109.56  3.000
 2MK  H29  C37  C25  107.95  3.000
 2MK  H28  C37  C25  108.74  3.000
 2MK  C38  C37  C25  115.08  3.000
 2MK  H30  C38  C40  108.20  3.000
 2MK  H30  C38  C39  107.69  3.000
 2MK  C40  C38  C39  110.71  3.000
 2MK  H30  C38  C37  108.83  3.000
 2MK  C39  C38  C37  109.13  3.000
 2MK  C40  C38  C37  112.16  3.000
 2MK  H36  C39  H35  107.63  3.000
 2MK  H36  C39  H34  107.68  3.000
 2MK  H35  C39  H34  107.73  3.000
 2MK  H36  C39  C38  111.57  3.000
 2MK  H35  C39  C38  111.18  3.000
 2MK  H34  C39  C38  110.87  3.000
 2MK  H33  C40  H32  107.66  3.000
 2MK  H33  C40  H31  107.78  3.000
 2MK  H32  C40  H31  107.18  3.000
 2MK  H33  C40  C38  110.97  3.000
 2MK  H32  C40  C38  110.73  3.000
 2MK  H31  C40  C38  112.31  3.000
 2MK  H26  N23  C22  118.18  3.000
 2MK  H26  N23  C24  118.88  3.000
 2MK  C22  N23  C24  120.68  3.000
 2MK  H2   C22  C42  109.19  3.000
 2MK  H2   C22  C21  109.20  3.000
 2MK  C42  C22  C21  109.03  3.000
 2MK  H2   C22  N23  108.92  3.000
 2MK  C21  C22  N23  109.71  3.000
 2MK  C42  C22  N23  110.77  3.000
 2MK  N20  C21  O46  124.25  3.000
 2MK  N20  C21  C22  114.35  3.000
 2MK  O46  C21  C22  121.33  3.000
 2MK  H18  C42  H17  106.13  3.000
 2MK  H18  C42  C43  108.76  3.000
 2MK  H17  C42  C43  109.59  3.000
 2MK  H18  C42  C22  107.84  3.000
 2MK  H17  C42  C22  108.94  3.000
 2MK  C43  C42  C22  115.18  3.000
 2MK  H19  C43  C45  108.11  3.000
 2MK  H19  C43  C44  107.69  3.000
 2MK  C45  C43  C44  110.73  3.000
 2MK  H19  C43  C42  108.75  3.000
 2MK  C45  C43  C42  112.16  3.000
 2MK  C44  C43  C42  109.27  3.000
 2MK  H25  C44  H24  107.72  3.000
 2MK  H25  C44  H23  107.67  3.000
 2MK  H24  C44  H23  107.64  3.000
 2MK  H25  C44  C43  111.53  3.000
 2MK  H24  C44  C43  111.14  3.000
 2MK  H23  C44  C43  110.96  3.000
 2MK  H22  C45  H21  107.15  3.000
 2MK  H22  C45  H20  107.64  3.000
 2MK  H21  C45  H20  107.76  3.000
 2MK  H22  C45  C43  110.76  3.000
 2MK  H21  C45  C43  112.37  3.000
 2MK  H20  C45  C43  110.96  3.000
 2MK  H5   C1   C11  107.11  3.000
 2MK  H5   C1   O10  105.82  3.000
 2MK  C11  C1   O10  112.16  3.000
 2MK  H5   C1   C9   107.86  3.000
 2MK  O10  C1   C9   112.05  3.000
 2MK  C11  C1   C9   111.47  3.000
 2MK  H6   O10  C1   108.58  3.000
 2MK  H7   C11  N20  107.27  3.000
 2MK  H7   C11  C12  109.08  3.000
 2MK  N20  C11  C12  109.79  3.000
 2MK  H7   C11  C1   107.26  3.000
 2MK  C12  C11  C1   112.07  3.000
 2MK  N20  C11  C1   111.19  3.000
 2MK  H9   C12  H8   106.15  3.000
 2MK  H9   C12  C11  109.12  3.000
 2MK  H8   C12  C11  108.09  3.000
 2MK  H9   C12  C13  109.20  3.000
 2MK  H8   C12  C13  109.06  3.000
 2MK  C11  C12  C13  114.86  3.000
 2MK  H12  C47  H11  107.72  3.000
 2MK  H12  C47  H10  107.61  3.000
 2MK  H11  C47  H10  107.49  3.000
 2MK  H12  C47  C13  111.55  3.000
 2MK  H11  C47  C13  111.20  3.000
 2MK  H10  C47  C13  111.08  3.000
 2MK  H15  C19  H14  107.05  3.000
 2MK  H15  C19  H13  107.70  3.000
 2MK  H14  C19  H13  108.04  3.000
 2MK  H15  C19  C13  110.56  3.000
 2MK  H14  C19  C13  112.29  3.000
 2MK  H13  C19  C13  111.01  3.000
 2MK  H16  N20  C11  116.77  3.000
 2MK  H16  N20  C21  117.28  3.000
 2MK  C11  N20  C21  124.35  3.000
 2MK  H1   C13  C19  107.47  3.000
 2MK  H1   C13  C47  107.97  3.000
 2MK  C19  C13  C47  110.55  3.000
 2MK  H1   C13  C12  108.49  3.000
 2MK  C47  C13  C12  109.72  3.000
 2MK  C19  C13  C12  112.50  3.000
 2MK  H4   C9   H3   106.73  3.000
 2MK  H4   C9   O1   111.77  3.000
 2MK  H3   C9   O1   111.24  3.000
 2MK  H4   C9   C1   108.67  3.000
 2MK  H3   C9   C1   109.63  3.000
 2MK  O1   C9   C1   108.75  3.000
 2MK  H45  O1   C9   107.98  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
 2MK  CONST_01  C33  C34  C35  C30     0.00   0.0  0
 2MK  CONST_02  C33  C32  C31  C30     0.00   0.0  0
 2MK  CONST_03  C32  C33  C34  C35     0.00   0.0  0
 2MK  CONST_04  C32  C31  C30  C35     0.00   0.0  0
 2MK  CONST_05  C31  C30  C35  C34     0.00   0.0  0
 2MK  CONST_06  C31  C32  C33  C34     0.00   0.0  0
 2MK  CONST_07  C34  C35  C30  C29   180.00   0.0  0
 2MK  CONST_08  C32  C31  C30  C29   180.00   0.0  0
 2MK  CONST_09  H43  C34  C35  C30   180.00   0.0  0
 2MK  CONST_10  H41  C32  C31  C30   180.00   0.0  0
 2MK  CONST_11  H42  C33  C34  C35   180.00   0.0  0
 2MK  CONST_12  H40  C31  C30  C35   180.00   0.0  0
 2MK  CONST_13  H44  C35  C34  C33   180.00   0.0  0
 2MK  CONST_15  C22  N23  C24  O41     0.00   0.0  0
 2MK  CONST_16  C11  N20  C21  C22   180.00   0.0  0
 2MK  CONST_17  C11  N20  C21  O46     0.00   0.0  0
 2MK  CONST_18  H26  N23  C24  C25     0.00   0.0  0
 2MK  CONST_19  H16  N20  C21  C22     0.00   0.0  0
 2MK  Var_01    C35  C30  C29  O28   -97.44  30.0  2
 2MK  Var_02    C30  C29  O28  C27  -177.33  30.0  1
 2MK  Var_03    C25  N26  C27  O36    -8.05  30.0  2
 2MK  Var_04    N26  C27  O28  C29   178.41  30.0  3
 2MK  Var_05    C40  C38  C37  C25   -56.19  30.0  2
 2MK  Var_06    C44  C43  C42  C22   179.09  30.0  3
 2MK  Var_07    C19  C13  C12  C11   -60.35  30.0  1
 2MK  Var_08    H31  C40  C38  C37    63.68  30.0  3
 2MK  Var_09    H34  C39  C38  C37    62.88  30.0  3
 2MK  Var_10    H23  C44  C43  C42    62.70  30.0  3
 2MK  Var_11    H20  C45  C43  C42   -55.85  30.0  3
 2MK  Var_12    H13  C19  C13  C12   -58.60  30.0  3
 2MK  Var_13    H10  C47  C13  C12    63.00  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
 2MK  chir_01  C25  N26  C37  C24  negativ
 2MK  chir_02  C22  N23  C42  C21  negativ
 2MK  chir_03  C1   O10  C11  C9   positiv
 2MK  chir_04  C11  N20  C12  C1   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
 2MK  plan-1  C29  0.020
 2MK  plan-1  C30  0.020
 2MK  plan-1  C35  0.020
 2MK  plan-1  C34  0.020
 2MK  plan-1  C33  0.020
 2MK  plan-1  C32  0.020
 2MK  plan-1  C31  0.020
 2MK  plan-1  H44  0.020
 2MK  plan-1  H43  0.020
 2MK  plan-1  H42  0.020
 2MK  plan-1  H41  0.020
 2MK  plan-1  H40  0.020
 2MK  plan-2  C25  0.020
 2MK  plan-2  C24  0.020
 2MK  plan-2  O41  0.020
 2MK  plan-2  N23  0.020
 2MK  plan-2  C22  0.020
 2MK  plan-2  H26  0.020
 2MK  plan-3  C22  0.020
 2MK  plan-3  C21  0.020
 2MK  plan-3  O46  0.020
 2MK  plan-3  C11  0.020
 2MK  plan-3  N20  0.020
 2MK  plan-3  H16  0.020
 2MK  plan-4  C27  0.020
 2MK  plan-4  O36  0.020
 2MK  plan-4  O28  0.020
 2MK  plan-4  N26  0.020

