# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 02:20:49 2020
#   Inital geometry file: a 220 line input string
#   Ligand name: [(1beta,5alpha,6alpha,8alpha,9alpha,13alpha,14beta,16alpha)-20-ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14)OC)COC(=O)c7ccccc7N8C(=O)C[C@H](C)C8=O
#
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
 MLK  MLK  '[(1beta,5alpha,6alpha,8alpha,9alpha,13alpha,14beta,16alpha)-20-ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate'  ligand  99  49  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MLK
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
 MLK  O8    O  O     0  -0.422   5.9023  -1.3285   2.2683
 MLK  C8    C  C     0   0.536   6.3147  -1.6459   1.1816
 MLK  C9    C  CH2   0  -0.582   6.7357  -3.0065   0.6995
 MLK  C10   C  CH1   0  -0.402   6.9454  -2.8563  -0.8062
 MLK  C12   C  CH3   0  -0.662   8.2295  -3.4677  -1.3458
 MLK  C11   C  C     0   0.579   6.8720  -1.3668  -1.0443
 MLK  O11   O  O     0  -0.420   7.0822  -0.7701  -2.0692
 MLK  N7    N  NT    0  -0.652   6.5045  -0.7578   0.1405
 MLK  C6    C  CR6   0   0.338   6.1809   0.6164   0.2281
 MLK  C5    C  CR16  0  -0.257   7.1884   1.5032   0.5667
 MLK  C4    C  CR16  0  -0.255   6.9184   2.8600   0.6656
 MLK  C3    C  CR16  0  -0.224   5.6338   3.3249   0.4303
 MLK  C2    C  CR16  0  -0.299   4.6227   2.4363   0.1014
 MLK  C1    C  CR6   0  -0.073   4.8789   1.0699  -0.0083
 MLK  C13   C  C     0   0.612   3.7900   0.1236  -0.3830
 MLK  O13   O  O     0  -0.442   3.9591  -1.0203  -0.7307
 MLK  O14   O  O2    0  -0.461   2.6012   0.6895  -0.2951
 MLK  C15   C  CH2   0  -0.149   1.4496  -0.0815  -0.6598
 MLK  C16   C  CT    0  -0.143   0.2279   0.8287  -0.5906
 MLK  C21   C  CH2   0  -0.427   0.3635   1.9035  -1.6690
 MLK  C20   C  CH2   0  -0.478  -0.7704   2.8996  -1.5905
 MLK  C19   C  CH1   0   0.143  -2.1192   2.2009  -1.6691
 MLK  O19   O  O2    0  -0.486  -3.1512   3.0866  -1.2967
 MLK  C22   C  CH3   0  -0.401  -3.4931   4.0336  -2.2726
 MLK  C18   C  CT    0  -0.092  -2.2855   0.8942  -0.8590
 MLK  C17   C  CH1   0  -0.254  -1.0280  -0.0233  -0.8599
 MLK  C26   C  CH1   0  -0.098  -2.3944   1.0527   0.6552
 MLK  N23   N  NT    0  -0.403  -1.2763   1.8291   1.1468
 MLK  C24   C  CH2   0  -0.263  -1.4015   2.4193   2.4612
 MLK  C25   C  CH3   0  -0.662  -0.9345   3.8692   2.4993
 MLK  C23   C  CH2   0  -0.287   0.0843   1.4565   0.8145
 MLK  C30   C  CR15  0  -0.212  -3.5105   0.1471  -1.4416
 MLK  C33   C  CH2   0  -0.439  -4.9029   0.8486  -1.3888
 MLK  C34   C  CR15  0  -0.321  -5.9358  -0.2467  -1.0382
 MLK  C35   C  CH1   0   0.099  -6.2592  -0.1815   0.4483
 MLK  O35   O  O2    0  -0.485  -7.2813  -1.1108   0.7419
 MLK  C37   C  CH3   0  -0.405  -7.9611  -0.8454   1.9392
 MLK  C36   C  CH2   0  -0.534  -4.9950  -0.3548   1.3148
 MLK  C31   C  CR15  0  -0.379  -3.7985  -1.2146  -0.8223
 MLK  C38   C  CR15  0   0.106  -5.1734  -1.5280  -1.3800
 MLK  O38   O  O2    0  -0.499  -5.6584  -2.7346  -0.8543
 MLK  C39   C  CH3   0  -0.400  -6.8134  -3.2223  -1.4910
 MLK  C32   C  CT    0   0.294  -3.7843  -1.1224   0.7081
 MLK  O32   O  OH1   0  -0.698  -3.7407  -2.4246   1.2755
 MLK  C27   C  CT    0   0.244  -2.4514  -0.4405   1.1144
 MLK  O27   O  OH1   0  -0.683  -2.2902  -0.4969   2.5103
 MLK  C28   C  CH1   0   0.067  -1.2180  -0.9961   0.3391
 MLK  O28   O  O2    0  -0.495  -1.1844  -2.3325  -0.0912
 MLK  C29   C  CH3   0  -0.414  -0.7367  -3.2476   0.8781
 MLK  H9C1  H  HCH2  0   0.300   7.6594  -3.2820   1.2155
 MLK  H9C2  H  HCH2  0   0.302   5.9839  -3.7491   0.9640
 MLK  H10   H  HCH1  0   0.310   6.0916  -3.2867  -1.3388
 MLK  H121  H  HCH3  0   0.250   8.2414  -4.5401  -1.1547
 MLK  H122  H  HCH3  0   0.246   8.3141  -3.3206  -2.4212
 MLK  H123  H  HCH3  0   0.238   9.1062  -3.0301  -0.8673
 MLK  H5    H  HCR6  0   0.279   8.1846   1.1252   0.7546
 MLK  H4    H  HCR6  0   0.277   7.7110   3.5486   0.9251
 MLK  H3    H  HCR6  0   0.275   5.4150   4.3814   0.5029
 MLK  H2    H  HCR6  0   0.278   3.6283   2.8184  -0.0807
 MLK  H151  H  HCH2  0   0.253   1.3804  -0.9373   0.0151
 MLK  H152  H  HCH2  0   0.251   1.5680  -0.4648  -1.6776
 MLK  H211  H  HCH2  0   0.245   1.3169   2.4291  -1.5791
 MLK  H212  H  HCH2  0   0.223   0.3711   1.4156  -2.6511
 MLK  H201  H  HCH2  0   0.245  -0.7129   3.4751  -0.6659
 MLK  H202  H  HCH2  0   0.231  -0.6833   3.6128  -2.4150
 MLK  H19   H  HCH1  0   0.192  -2.2583   1.9068  -2.7247
 MLK  H221  H  HCH3  0   0.229  -4.3913   4.5505  -1.9342
 MLK  H222  H  HCH3  0   0.207  -2.7120   4.7851  -2.4333
 MLK  H223  H  HCH3  0   0.198  -3.7132   3.5652  -3.2401
 MLK  H17   H  HCH1  0   0.242  -0.9139  -0.5769  -1.7990
 MLK  H26   H  HCH1  0   0.245  -3.2875   1.5984   0.9582
 MLK  H241  H  HCH2  0   0.191  -0.8572   1.8393   3.2206
 MLK  H242  H  HCH2  0   0.223  -2.4514   2.3855   2.7559
 MLK  H251  H  HCH3  0   0.218   0.1177   3.9744   2.2304
 MLK  H252  H  HCH3  0   0.219  -1.5188   4.4770   1.8076
 MLK  H253  H  HCH3  0   0.220  -1.0558   4.2811   3.5025
 MLK  H231  H  HCH2  0   0.246   0.7103   2.3530   0.8608
 MLK  H232  H  HCH2  0   0.212   0.5065   0.7746   1.5727
 MLK  H30   H  HCR5  0   0.242  -3.2720  -0.0306  -2.4962
 MLK  H331  H  HCH2  0   0.245  -4.9400   1.6522  -0.6552
 MLK  H332  H  HCH2  0   0.242  -5.1357   1.3078  -2.3498
 MLK  H34   H  HCR5  0   0.239  -6.8572  -0.1265  -1.6126
 MLK  H35   H  HCH1  0   0.211  -6.6514   0.8279   0.6511
 MLK  H371  H  HCH3  0   0.231  -8.7719  -1.5676   2.0325
 MLK  H372  H  HCH3  0   0.201  -7.3228  -0.9409   2.8258
 MLK  H373  H  HCH3  0   0.198  -8.3939   0.1634   1.9521
 MLK  H361  H  HCH2  0   0.244  -4.6919   0.6418   1.6249
 MLK  H362  H  HCH2  0   0.260  -5.2613  -0.8530   2.2492
 MLK  H31   H  HCR5  0   0.273  -3.0783  -1.9668  -1.1344
 MLK  H38   H  HCR5  0   0.221  -5.0955  -1.6112  -2.4769
 MLK  H391  H  HCH3  0   0.230  -7.0884  -4.1591  -1.0079
 MLK  H392  H  HCH3  0   0.211  -7.6594  -2.5355  -1.4133
 MLK  H393  H  HCH3  0   0.201  -6.6285  -3.4240  -2.5529
 MLK  H32   H  HOH1  0   0.444  -4.5220  -2.8978   0.9642
 MLK  H27   H  HOH1  0   0.442  -2.5059  -1.3913   2.7983
 MLK  H28   H  HCH1  0   0.223  -0.3893  -0.8717   1.0452
 MLK  H291  H  HCH3  0   0.200   0.2473  -2.9657   1.2742
 MLK  H292  H  HCH3  0   0.210  -1.4269  -3.3513   1.7181
 MLK  H293  H  HCH3  0   0.230  -0.6421  -4.2194   0.3940

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
 MLK  O8   C8    double    1.205  0.020  1.205
 MLK  C8   C9    single    1.504  0.020  1.504
 MLK  C8   N7    single    1.382  0.020  1.382
 MLK  C9   C10   single    1.528  0.020  1.528
 MLK  C9   H9C1  single    0.970  0.020  1.090
 MLK  C9   H9C2  single    0.970  0.020  1.090
 MLK  C10  C12   single    1.521  0.020  1.521
 MLK  C10  C11   single    1.510  0.020  1.510
 MLK  C10  H10   single    0.970  0.020  1.090
 MLK  C12  H121  single    0.970  0.020  1.090
 MLK  C12  H122  single    0.970  0.020  1.090
 MLK  C12  H123  single    0.970  0.020  1.090
 MLK  C11  O11   double    1.204  0.020  1.204
 MLK  C11  N7    single    1.382  0.020  1.382
 MLK  N7   C6    single    1.415  0.020  1.415
 MLK  C6   C5    aromatic  1.384  0.020  1.384
 MLK  C6   C1    aromatic  1.399  0.020  1.399
 MLK  C5   C4    aromatic  1.387  0.020  1.387
 MLK  C5   H5    single    0.930  0.020  1.080
 MLK  C4   C3    aromatic  1.386  0.020  1.386
 MLK  C4   H4    single    0.930  0.020  1.080
 MLK  C3   C2    aromatic  1.386  0.020  1.386
 MLK  C3   H3    single    0.930  0.020  1.080
 MLK  C2   C1    aromatic  1.395  0.020  1.395
 MLK  C2   H2    single    0.930  0.020  1.080
 MLK  C1   C13   single    1.491  0.020  1.491
 MLK  C13  O13   double    1.208  0.020  1.208
 MLK  C13  O14   single    1.320  0.020  1.320
 MLK  O14  C15   single    1.433  0.020  1.433
 MLK  C15  C16   single    1.525  0.020  1.525
 MLK  C15  H151  single    0.970  0.020  1.090
 MLK  C15  H152  single    0.970  0.020  1.090
 MLK  C16  C21   single    1.529  0.020  1.529
 MLK  C16  C17   single    1.541  0.020  1.541
 MLK  C16  C23   single    1.546  0.020  1.546
 MLK  C21  C20   single    1.511  0.020  1.511
 MLK  C21  H211  single    0.970  0.020  1.090
 MLK  C21  H212  single    0.970  0.020  1.090
 MLK  C20  C19   single    1.521  0.020  1.521
 MLK  C20  H201  single    0.970  0.020  1.090
 MLK  C20  H202  single    0.970  0.020  1.090
 MLK  C19  O19   single    1.410  0.020  1.410
 MLK  C19  C18   single    1.546  0.020  1.546
 MLK  C19  H19   single    0.970  0.020  1.090
 MLK  O19  C22   single    1.402  0.020  1.402
 MLK  C22  H221  single    0.970  0.020  1.090
 MLK  C22  H222  single    0.970  0.020  1.090
 MLK  C22  H223  single    0.970  0.020  1.090
 MLK  C18  C17   single    1.557  0.020  1.557
 MLK  C18  C26   single    1.526  0.020  1.526
 MLK  C18  C30   single    1.549  0.020  1.549
 MLK  C17  C28   single    1.556  0.020  1.556
 MLK  C17  H17   single    0.970  0.020  1.090
 MLK  C26  N23   single    1.447  0.020  1.447
 MLK  C26  C27   single    1.563  0.020  1.563
 MLK  C26  H26   single    0.970  0.020  1.090
 MLK  N23  C24   single    1.446  0.020  1.446
 MLK  N23  C23   single    1.449  0.020  1.449
 MLK  C24  C25   single    1.524  0.020  1.524
 MLK  C24  H241  single    0.970  0.020  1.090
 MLK  C24  H242  single    0.970  0.020  1.090
 MLK  C25  H251  single    0.970  0.020  1.090
 MLK  C25  H252  single    0.970  0.020  1.090
 MLK  C25  H253  single    0.970  0.020  1.090
 MLK  C23  H231  single    0.970  0.020  1.090
 MLK  C23  H232  single    0.970  0.020  1.090
 MLK  C30  C33   single    1.560  0.020  1.560
 MLK  C30  C31   single    1.523  0.020  1.523
 MLK  C30  H30   single    0.970  0.020  1.090
 MLK  C33  C34   single    1.546  0.020  1.546
 MLK  C33  H331  single    0.970  0.020  1.090
 MLK  C33  H332  single    0.970  0.020  1.090
 MLK  C34  C35   single    1.523  0.020  1.523
 MLK  C34  C38   single    1.530  0.020  1.530
 MLK  C34  H34   single    0.970  0.020  1.090
 MLK  C35  O35   single    1.412  0.020  1.412
 MLK  C35  C36   single    1.542  0.020  1.542
 MLK  C35  H35   single    0.970  0.020  1.090
 MLK  O35  C37   single    1.402  0.020  1.402
 MLK  C37  H371  single    0.970  0.020  1.090
 MLK  C37  H372  single    0.970  0.020  1.090
 MLK  C37  H373  single    0.970  0.020  1.090
 MLK  C36  C32   single    1.557  0.020  1.557
 MLK  C36  H361  single    0.970  0.020  1.090
 MLK  C36  H362  single    0.970  0.020  1.090
 MLK  C31  C38   single    1.517  0.020  1.517
 MLK  C31  C32   single    1.533  0.020  1.533
 MLK  C31  H31   single    0.970  0.020  1.090
 MLK  C38  O38   single    1.403  0.020  1.403
 MLK  C38  H38   single    0.970  0.020  1.090
 MLK  O38  C39   single    1.406  0.020  1.406
 MLK  C39  H391  single    0.970  0.020  1.090
 MLK  C39  H392  single    0.970  0.020  1.090
 MLK  C39  H393  single    0.970  0.020  1.090
 MLK  C32  O32   single    1.421  0.020  1.421
 MLK  C32  C27   single    1.551  0.020  1.551
 MLK  O32  H32   single    0.850  0.020  0.980
 MLK  C27  O27   single    1.406  0.020  1.406
 MLK  C27  C28   single    1.559  0.020  1.559
 MLK  O27  H27   single    0.850  0.020  0.980
 MLK  C28  O28   single    1.404  0.020  1.404
 MLK  C28  H28   single    0.970  0.020  1.090
 MLK  O28  C29   single    1.406  0.020  1.406
 MLK  C29  H291  single    0.970  0.020  1.090
 MLK  C29  H292  single    0.970  0.020  1.090
 MLK  C29  H293  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
 MLK  N7    C8   C9    107.55  3.000
 MLK  N7    C8   O8    123.87  3.000
 MLK  C9    C8   O8    128.56  3.000
 MLK  H9C2  C9   H9C1  107.26  3.000
 MLK  H9C2  C9   C10   113.65  3.000
 MLK  H9C1  C9   C10   111.96  3.000
 MLK  H9C2  C9   C8    110.22  3.000
 MLK  H9C1  C9   C8    108.25  3.000
 MLK  C10   C9   C8    105.40  3.000
 MLK  H10   C10  C11   105.86  3.000
 MLK  H10   C10  C12   109.14  3.000
 MLK  C11   C10  C12   112.43  3.000
 MLK  H10   C10  C9    109.51  3.000
 MLK  C11   C10  C9    104.23  3.000
 MLK  C12   C10  C9    115.21  3.000
 MLK  H123  C12  H122  108.46  3.000
 MLK  H123  C12  H121  108.02  3.000
 MLK  H122  C12  H121  107.79  3.000
 MLK  H123  C12  C10   111.21  3.000
 MLK  H122  C12  C10   111.20  3.000
 MLK  H121  C12  C10   110.04  3.000
 MLK  N7    C11  O11   123.89  3.000
 MLK  N7    C11  C10   108.20  3.000
 MLK  O11   C11  C10   127.90  3.000
 MLK  C6    N7   C11   122.82  3.000
 MLK  C6    N7   C8    123.12  3.000
 MLK  C11   N7   C8    113.54  3.000
 MLK  C1    C6   C5    120.74  3.000
 MLK  C1    C6   N7    121.16  3.000
 MLK  C5    C6   N7    118.10  3.000
 MLK  H5    C5   C4    120.57  3.000
 MLK  H5    C5   C6    119.27  3.000
 MLK  C4    C5   C6    120.16  3.000
 MLK  H4    C4   C3    120.42  3.000
 MLK  H4    C4   C5    119.82  3.000
 MLK  C3    C4   C5    119.76  3.000
 MLK  H3    C3   C2    119.66  3.000
 MLK  H3    C3   C4    120.24  3.000
 MLK  C2    C3   C4    120.09  3.000
 MLK  H2    C2   C1    120.15  3.000
 MLK  H2    C2   C3    118.99  3.000
 MLK  C1    C2   C3    120.86  3.000
 MLK  C13   C1   C2    120.50  3.000
 MLK  C13   C1   C6    121.11  3.000
 MLK  C2    C1   C6    118.39  3.000
 MLK  O14   C13  O13   123.48  3.000
 MLK  O14   C13  C1    111.67  3.000
 MLK  O13   C13  C1    124.86  3.000
 MLK  C15   O14  C13   118.45  3.000
 MLK  H152  C15  H151  107.89  3.000
 MLK  H152  C15  C16   109.75  3.000
 MLK  H151  C15  C16   112.89  3.000
 MLK  H152  C15  O14   109.78  3.000
 MLK  H151  C15  O14   108.38  3.000
 MLK  C16   C15  O14   108.12  3.000
 MLK  C23   C16  C17   107.92  3.000
 MLK  C23   C16  C21   111.35  3.000
 MLK  C17   C16  C21   109.74  3.000
 MLK  C23   C16  C15   110.98  3.000
 MLK  C17   C16  C15   108.35  3.000
 MLK  C21   C16  C15   108.45  3.000
 MLK  H212  C21  H211  106.36  3.000
 MLK  H212  C21  C20   110.18  3.000
 MLK  H211  C21  C20   109.47  3.000
 MLK  H212  C21  C16   108.64  3.000
 MLK  H211  C21  C16   110.96  3.000
 MLK  C20   C21  C16   111.11  3.000
 MLK  H202  C20  H201  106.91  3.000
 MLK  H202  C20  C19   109.34  3.000
 MLK  H201  C20  C19   109.45  3.000
 MLK  H202  C20  C21   109.32  3.000
 MLK  H201  C20  C21   110.63  3.000
 MLK  C19   C20  C21   111.09  3.000
 MLK  H19   C19  C18   105.20  3.000
 MLK  H19   C19  O19   109.12  3.000
 MLK  C18   C19  O19   108.28  3.000
 MLK  H19   C19  C20   106.46  3.000
 MLK  C18   C19  C20   117.15  3.000
 MLK  O19   C19  C20   110.29  3.000
 MLK  C22   O19  C19   114.76  3.000
 MLK  H223  C22  H222  107.84  3.000
 MLK  H223  C22  H221  108.11  3.000
 MLK  H222  C22  H221  107.91  3.000
 MLK  H223  C22  O19   111.98  3.000
 MLK  H222  C22  O19   113.04  3.000
 MLK  H221  C22  O19   107.77  3.000
 MLK  C30   C18  C26   111.52  3.000
 MLK  C30   C18  C17   110.76  3.000
 MLK  C26   C18  C17    96.86  3.000
 MLK  C30   C18  C19   107.19  3.000
 MLK  C26   C18  C19   116.08  3.000
 MLK  C17   C18  C19   114.26  3.000
 MLK  H17   C17  C28   110.94  3.000
 MLK  H17   C17  C18   112.47  3.000
 MLK  C28   C17  C18   105.63  3.000
 MLK  H17   C17  C16   110.13  3.000
 MLK  C28   C17  C16   108.09  3.000
 MLK  C18   C17  C16   109.41  3.000
 MLK  H26   C26  C27   111.52  3.000
 MLK  H26   C26  N23   105.67  3.000
 MLK  C27   C26  N23   116.15  3.000
 MLK  H26   C26  C18   112.73  3.000
 MLK  C27   C26  C18   101.23  3.000
 MLK  N23   C26  C18   109.73  3.000
 MLK  C23   N23  C24   113.24  3.000
 MLK  C23   N23  C26   120.63  3.000
 MLK  C24   N23  C26   117.44  3.000
 MLK  H242  C24  H241  105.87  3.000
 MLK  H242  C24  C25   108.52  3.000
 MLK  H241  C24  C25   109.44  3.000
 MLK  H242  C24  N23   108.44  3.000
 MLK  H241  C24  N23   111.69  3.000
 MLK  C25   C24  N23   112.62  3.000
 MLK  H253  C25  H252  108.26  3.000
 MLK  H253  C25  H251  107.30  3.000
 MLK  H252  C25  H251  107.86  3.000
 MLK  H253  C25  C24   110.37  3.000
 MLK  H252  C25  C24   110.50  3.000
 MLK  H251  C25  C24   112.40  3.000
 MLK  H232  C23  H231  104.97  3.000
 MLK  H232  C23  N23   111.12  3.000
 MLK  H231  C23  N23   108.47  3.000
 MLK  H232  C23  C16   109.75  3.000
 MLK  H231  C23  C16   108.54  3.000
 MLK  N23   C23  C16   113.58  3.000
 MLK  H30   C30  C31   106.71  3.000
 MLK  H30   C30  C33   107.44  3.000
 MLK  C31   C30  C33   102.68  3.000
 MLK  H30   C30  C18   105.56  3.000
 MLK  C31   C30  C18   115.33  3.000
 MLK  C33   C30  C18   118.45  3.000
 MLK  H332  C33  H331  106.01  3.000
 MLK  H332  C33  C34   110.84  3.000
 MLK  H331  C33  C34   110.33  3.000
 MLK  H332  C33  C30   110.49  3.000
 MLK  H331  C33  C30   112.65  3.000
 MLK  C34   C33  C30   106.58  3.000
 MLK  H34   C34  C38   113.27  3.000
 MLK  H34   C34  C35   109.23  3.000
 MLK  C38   C34  C35   111.09  3.000
 MLK  H34   C34  C33   111.49  3.000
 MLK  C38   C34  C33   102.12  3.000
 MLK  C35   C34  C33   109.45  3.000
 MLK  H35   C35  C36   106.94  3.000
 MLK  H35   C35  O35   107.87  3.000
 MLK  C36   C35  O35   113.74  3.000
 MLK  H35   C35  C34   107.13  3.000
 MLK  C36   C35  C34   111.69  3.000
 MLK  O35   C35  C34   109.18  3.000
 MLK  C37   O35  C35   113.82  3.000
 MLK  H373  C37  H372  107.46  3.000
 MLK  H373  C37  H371  108.34  3.000
 MLK  H372  C37  H371  107.82  3.000
 MLK  H373  C37  O35   112.03  3.000
 MLK  H372  C37  O35   113.06  3.000
 MLK  H371  C37  O35   107.96  3.000
 MLK  H362  C36  H361  104.02  3.000
 MLK  H362  C36  C32   107.35  3.000
 MLK  H361  C36  C32   110.27  3.000
 MLK  H362  C36  C35   109.40  3.000
 MLK  H361  C36  C35   106.61  3.000
 MLK  C32   C36  C35   118.29  3.000
 MLK  H31   C31  C32   108.79  3.000
 MLK  H31   C31  C38   110.62  3.000
 MLK  C32   C31  C38   112.82  3.000
 MLK  H31   C31  C30   112.12  3.000
 MLK  C32   C31  C30   110.51  3.000
 MLK  C38   C31  C30   101.92  3.000
 MLK  H38   C38  O38   109.41  3.000
 MLK  H38   C38  C31   108.50  3.000
 MLK  O38   C38  C31   110.70  3.000
 MLK  H38   C38  C34   108.71  3.000
 MLK  O38   C38  C34   117.68  3.000
 MLK  C31   C38  C34   101.34  3.000
 MLK  C39   O38  C38   114.37  3.000
 MLK  H393  C39  H392  108.36  3.000
 MLK  H393  C39  H391  108.29  3.000
 MLK  H392  C39  H391  108.28  3.000
 MLK  H393  C39  O38   111.33  3.000
 MLK  H392  C39  O38   112.69  3.000
 MLK  H391  C39  O38   107.75  3.000
 MLK  C27   C32  O32   105.77  3.000
 MLK  C27   C32  C31   107.20  3.000
 MLK  O32   C32  C31   110.10  3.000
 MLK  C27   C32  C36   110.45  3.000
 MLK  O32   C32  C36   108.67  3.000
 MLK  C31   C32  C36   114.30  3.000
 MLK  H32   O32  C32   107.20  3.000
 MLK  C28   C27  O27   112.87  3.000
 MLK  C28   C27  C32   113.13  3.000
 MLK  O27   C27  C32   109.92  3.000
 MLK  C28   C27  C26    99.53  3.000
 MLK  O27   C27  C26   109.01  3.000
 MLK  C32   C27  C26   111.98  3.000
 MLK  H27   O27  C27   107.95  3.000
 MLK  H28   C28  O28   106.70  3.000
 MLK  H28   C28  C27   103.73  3.000
 MLK  O28   C28  C27   120.69  3.000
 MLK  H28   C28  C17   109.47  3.000
 MLK  O28   C28  C17   110.85  3.000
 MLK  C27   C28  C17   104.90  3.000
 MLK  C29   O28  C28   114.56  3.000
 MLK  H293  C29  H292  108.17  3.000
 MLK  H293  C29  H291  108.15  3.000
 MLK  H292  C29  H291  108.26  3.000
 MLK  H293  C29  O28   107.56  3.000
 MLK  H292  C29  O28   113.00  3.000
 MLK  H291  C29  O28   111.53  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
 MLK  CONST_01  C3    C4   C5   C6      0.00   0.0  0
 MLK  CONST_02  C3    C2   C1   C6      0.00   0.0  0
 MLK  CONST_03  C2    C1   C6   C5      0.00   0.0  0
 MLK  CONST_04  C2    C3   C4   C5      0.00   0.0  0
 MLK  CONST_05  C1    C6   C5   C4      0.00   0.0  0
 MLK  CONST_06  C1    C2   C3   C4      0.00   0.0  0
 MLK  CONST_07  C4    C5   C6   N7    180.00   0.0  0
 MLK  CONST_08  C2    C1   C6   N7    180.00   0.0  0
 MLK  CONST_09  C11   N7   C8   C9      0.00   0.0  0
 MLK  CONST_10  C6    N7   C8   C9    180.00   0.0  0
 MLK  CONST_11  C13   C1   C6   N7      0.00   0.0  0
 MLK  CONST_12  C13   C1   C6   C5    180.00   0.0  0
 MLK  CONST_13  C13   C1   C2   C3    180.00   0.0  0
 MLK  CONST_14  C11   N7   C8   O8    180.00   0.0  0
 MLK  CONST_15  C6    N7   C8   O8      0.00   0.0  0
 MLK  CONST_16  H5    C5   C6   N7      0.00   0.0  0
 MLK  CONST_17  H4    C4   C5   C6    180.00   0.0  0
 MLK  CONST_18  H2    C2   C1   C6    180.00   0.0  0
 MLK  CONST_19  H3    C3   C4   C5    180.00   0.0  0
 MLK  Var_01    C10   C11  N7   C8      0.14  30.0  1
 MLK  Var_02    C5    C6   N7   C8     95.44  30.0  2
 MLK  Var_03    N7    C8   C9   C10   -10.13  30.0  1
 MLK  Var_04    C19   C20  C21  C16   -55.36  30.0  1
 MLK  Var_05    C26   N23  C23  C16    33.35  30.0  3
 MLK  Var_06    O13   C13  C1   C6    -13.17  30.0  2
 MLK  Var_07    C25   C24  N23  C26  -134.92  30.0  3
 MLK  Var_08    C16   C15  O14  C13  -175.02  30.0  3
 MLK  Var_09    H221  C22  O19  C19   171.41  30.0  3
 MLK  Var_10    H251  C25  C24  N23   -60.93  30.0  3
 MLK  Var_11    H371  C37  O35  C35   175.69  30.0  3
 MLK  Var_12    H391  C39  O38  C38   179.47  30.0  3
 MLK  Var_13    H291  C29  O28  C28   -54.93  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
 MLK  chir_01  C10  C9   C12  C11  positiv
 MLK  chir_02  C16  C21  C17  C23  positiv
 MLK  chir_03  C19  O19  C18  C20  positiv
 MLK  chir_04  C18  C17  C19  C30  negativ
 MLK  chir_05  C17  C16  C18  C28  positiv
 MLK  chir_06  C26  N23  C18  C27  negativ
 MLK  chir_07  C30  C18  C33  C31  positiv
 MLK  chir_08  C34  C38  C35  C33  negativ
 MLK  chir_09  C35  O35  C36  C34  negativ
 MLK  chir_10  C31  C30  C38  C32  positiv
 MLK  chir_11  C38  O38  C31  C34  positiv
 MLK  chir_12  C32  C27  C31  C36  positiv
 MLK  chir_13  C27  C28  C32  C26  positiv
 MLK  chir_14  C28  O28  C17  C27  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
 MLK  plan-1  N7   0.020
 MLK  plan-1  C6   0.020
 MLK  plan-1  C5   0.020
 MLK  plan-1  C4   0.020
 MLK  plan-1  C3   0.020
 MLK  plan-1  C2   0.020
 MLK  plan-1  C1   0.020
 MLK  plan-1  C13  0.020
 MLK  plan-1  H5   0.020
 MLK  plan-1  H4   0.020
 MLK  plan-1  H3   0.020
 MLK  plan-1  H2   0.020
 MLK  plan-2  O8   0.020
 MLK  plan-2  C8   0.020
 MLK  plan-2  C9   0.020
 MLK  plan-2  C11  0.020
 MLK  plan-2  N7   0.020
 MLK  plan-2  C6   0.020
 MLK  plan-3  C10  0.020
 MLK  plan-3  C11  0.020
 MLK  plan-3  O11  0.020
 MLK  plan-3  N7   0.020
 MLK  plan-4  C1   0.020
 MLK  plan-4  C13  0.020
 MLK  plan-4  O13  0.020
 MLK  plan-4  O14  0.020

