# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 08:34:18 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: 5-chloro-N~2~-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)C(C)C)n3
#
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
 4MK  4MK  5-chloro-N~2~-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]pyrimidine-2,4-diamine  ligand  74  38  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4MK
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
 4MK  C1    C   CH3   0  -0.664   2.7812   4.3241   0.4519
 4MK  C2    C   CH1   0   0.003   3.6309   3.0773   0.5952
 4MK  C3    C   CH3   0  -0.681   4.2368   2.9541   1.9836
 4MK  O4    O   O2    0  -0.491   2.7652   1.9741   0.3147
 4MK  C5    C   CR6   0   0.359   3.2630   0.7543   0.0250
 4MK  C6    C   CR16  0  -0.452   4.6053   0.4533  -0.1426
 4MK  C7    C   CR6   0   0.165   5.0390  -0.8363  -0.4518
 4MK  C8    C   CH1   0  -0.363   6.5186  -1.0870  -0.6090
 4MK  C9    C   CH2   0  -0.402   7.1068  -0.3468  -1.8160
 4MK  C10   C   CH2   0  -0.295   8.6015  -0.6091  -1.9301
 4MK  N11   N   NH1   0  -0.597   9.2709  -0.2145  -0.7037
 4MK  C12   C   CH2   0  -0.295   8.8006  -0.9854   0.4334
 4MK  C13   C   CH2   0  -0.402   7.3154  -0.7364   0.6522
 4MK  C14   C   CR6   0   0.012   4.0924  -1.8494  -0.6174
 4MK  C15   C   CH3   0  -0.756   4.4820  -3.2607  -0.9667
 4MK  C16   C   CR16  0  -0.332   2.7417  -1.5392  -0.4685
 4MK  C17   C   CR6   0   0.243   2.3088  -0.2634  -0.1392
 4MK  N18   N   NH1   0  -0.748   0.9613   0.0915  -0.0174
 4MK  C19   C   CR6   0   0.599  -0.0655  -0.6234   0.5009
 4MK  N20   N   N     0  -0.474   0.1494  -1.8488   0.9693
 4MK  C21   C   CR16  0   0.024  -0.9124  -2.4704   1.4669
 4MK  C22   C   CR6   0  -0.246  -2.1620  -1.9024   1.5154
 4MK  CL1   CL  CL    0  -0.113  -3.5166  -2.7562   2.1604
 4MK  C24   C   CR6   0   0.624  -2.2894  -0.5957   0.9999
 4MK  N25   N   NH1   0  -0.802  -3.4967   0.0263   1.0002
 4MK  C26   C   CR6   0   0.397  -3.7705   1.3158   0.5378
 4MK  C27   C   CR16  0  -0.265  -2.9115   2.3846   0.7865
 4MK  C28   C   CR16  0  -0.241  -3.2223   3.6566   0.3360
 4MK  C29   C   CR16  0  -0.252  -4.3986   3.9003  -0.3590
 4MK  C30   C   CR16  0  -0.246  -5.2704   2.8544  -0.6040
 4MK  C31   C   CR6   0  -0.240  -4.9563   1.5738  -0.1665
 4MK  S32   S   S     0   1.218  -6.1204   0.2757  -0.5187
 4MK  O33   O   OS    0  -0.671  -6.3210  -0.4995   0.7124
 4MK  O34   O   OS    0  -0.655  -7.2982   0.8753  -1.1426
 4MK  C35   C   CH1   0  -0.421  -5.3029  -0.7813  -1.7387
 4MK  C36   C   CH3   0  -0.656  -6.1955  -1.9897  -1.9878
 4MK  C37   C   CH3   0  -0.658  -5.0003   0.0078  -3.0002
 4MK  N38   N   N     0  -0.509  -1.2388   0.0147   0.4920
 4MK  H1    H   HCH3  0   0.234   3.3945   5.2097   0.6158
 4MK  H1A   H   HCH3  0   0.241   2.3509   4.3961  -0.5472
 4MK  H1B   H   HCH3  0   0.230   1.9691   4.3361   1.1809
 4MK  H2    H   HCH1  0   0.229   4.4285   3.1148  -0.1553
 4MK  H3    H   HCH3  0   0.233   3.4590   2.9688   2.7484
 4MK  H3A   H   HCH3  0   0.241   4.8171   2.0387   2.1032
 4MK  H3B   H   HCH3  0   0.239   4.9095   3.7921   2.1678
 4MK  H6    H   HCR6  0   0.268   5.3493   1.2299  -0.0228
 4MK  H8    H   HCH1  0   0.238   6.6708  -2.1555  -0.7904
 4MK  H9    H   HCH2  0   0.231   6.6052  -0.6672  -2.7326
 4MK  H9A   H   HCH2  0   0.216   6.9357   0.7294  -1.7162
 4MK  H10   H   HCH2  0   0.186   8.7551  -1.6754  -2.1685
 4MK  H10A  H   HCH2  0   0.231   9.0178  -0.0363  -2.7616
 4MK  HN11  H   HNH1  0   0.351  10.2687  -0.3445  -0.8085
 4MK  H12   H   HCH2  0   0.186   8.9617  -2.0690   0.3027
 4MK  H12A  H   HCH2  0   0.231   9.3628  -0.6862   1.3207
 4MK  H13   H   HCH2  0   0.216   7.1647   0.3149   0.9164
 4MK  H13A  H   HCH2  0   0.232   6.9605  -1.3314   1.4974
 4MK  H15   H   HCH3  0   0.242   5.1410  -3.7020  -0.2167
 4MK  H15A  H   HCH3  0   0.251   3.6019  -3.8980  -1.0406
 4MK  H15B  H   HCH3  0   0.241   5.0063  -3.3145  -1.9227
 4MK  H16   H   HCR6  0   0.255   2.0076  -2.3192  -0.6099
 4MK  HN18  H   HNH1  0   0.400   0.7272   1.0471  -0.2382
 4MK  H21   H   HCR6  0   0.289  -0.7593  -3.4733   1.8501
 4MK  HN25  H   HNH1  0   0.412  -4.2883  -0.5084   1.3323
 4MK  H27   H   HCR6  0   0.284  -2.0036   2.2233   1.3465
 4MK  H28   H   HCR6  0   0.276  -2.5396   4.4690   0.5465
 4MK  H29   H   HCR6  0   0.274  -4.6400   4.8962  -0.7030
 4MK  H30   H   HCR6  0   0.287  -6.1906   3.0326  -1.1422
 4MK  H35   H   HCH1  0   0.297  -4.3730  -1.0983  -1.2595
 4MK  H36   H   HCH3  0   0.248  -7.1340  -1.7007  -2.4598
 4MK  H36A  H   HCH3  0   0.267  -5.6762  -2.6677  -2.6640
 4MK  H36B  H   HCH3  0   0.257  -6.4140  -2.5376  -1.0729
 4MK  H37   H   HCH3  0   0.249  -5.9115   0.3693  -3.4752
 4MK  H37A  H   HCH3  0   0.255  -4.3420   0.8551  -2.8118
 4MK  H37B  H   HCH3  0   0.266  -4.4908  -0.6484  -3.7052

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
 4MK  C1   C2    single    1.516  0.020  1.516
 4MK  C2   C3    single    1.520  0.020  1.520
 4MK  C2   O4    single    1.430  0.020  1.430
 4MK  O4   C5    single    1.349  0.020  1.349
 4MK  C5   C6    aromatic  1.386  0.020  1.386
 4MK  C5   C17   aromatic  1.405  0.020  1.405
 4MK  C6   C7    aromatic  1.395  0.020  1.395
 4MK  C7   C8    single    1.509  0.020  1.509
 4MK  C7   C14   aromatic  1.396  0.020  1.396
 4MK  C8   C9    single    1.533  0.020  1.533
 4MK  C8   C13   single    1.532  0.020  1.532
 4MK  C9   C10   single    1.522  0.020  1.522
 4MK  C10  N11   single    1.452  0.020  1.452
 4MK  N11  C12   single    1.452  0.020  1.452
 4MK  C12  C13   single    1.522  0.020  1.522
 4MK  C14  C15   single    1.505  0.020  1.505
 4MK  C14  C16   aromatic  1.394  0.020  1.394
 4MK  C16  C17   aromatic  1.387  0.020  1.387
 4MK  C17  N18   single    1.399  0.020  1.399
 4MK  N18  C19   single    1.354  0.020  1.354
 4MK  C19  N20   aromatic  1.329  0.020  1.329
 4MK  C19  N38   aromatic  1.336  0.020  1.336
 4MK  N20  C21   aromatic  1.327  0.020  1.327
 4MK  C21  C22   aromatic  1.374  0.020  1.374
 4MK  C22  CL1   single    1.726  0.020  1.726
 4MK  C22  C24   aromatic  1.410  0.020  1.410
 4MK  C24  N25   single    1.358  0.020  1.358
 4MK  C24  N38   aromatic  1.317  0.020  1.317
 4MK  N25  C26   single    1.397  0.020  1.397
 4MK  C26  C27   aromatic  1.394  0.020  1.394
 4MK  C26  C31   aromatic  1.403  0.020  1.403
 4MK  C27  C28   aromatic  1.385  0.020  1.385
 4MK  C28  C29   aromatic  1.388  0.020  1.388
 4MK  C29  C30   aromatic  1.383  0.020  1.383
 4MK  C30  C31   aromatic  1.389  0.020  1.389
 4MK  C31  S32   single    1.779  0.020  1.779
 4MK  S32  O33   double    1.469  0.020  1.469
 4MK  S32  O34   double    1.461  0.020  1.461
 4MK  S32  C35   single    1.809  0.020  1.809
 4MK  C35  C36   single    1.523  0.020  1.523
 4MK  C35  C37   single    1.518  0.020  1.518
 4MK  C1   H1    single    0.970  0.020  1.090
 4MK  C1   H1A   single    0.970  0.020  1.090
 4MK  C1   H1B   single    0.970  0.020  1.090
 4MK  C2   H2    single    0.970  0.020  1.090
 4MK  C3   H3    single    0.970  0.020  1.090
 4MK  C3   H3A   single    0.970  0.020  1.090
 4MK  C3   H3B   single    0.970  0.020  1.090
 4MK  C6   H6    single    0.930  0.020  1.080
 4MK  C8   H8    single    0.970  0.020  1.090
 4MK  C9   H9    single    0.970  0.020  1.090
 4MK  C9   H9A   single    0.970  0.020  1.090
 4MK  C10  H10   single    0.970  0.020  1.090
 4MK  C10  H10A  single    0.970  0.020  1.090
 4MK  N11  HN11  single    0.890  0.020  1.040
 4MK  C12  H12   single    0.970  0.020  1.090
 4MK  C12  H12A  single    0.970  0.020  1.090
 4MK  C13  H13   single    0.970  0.020  1.090
 4MK  C13  H13A  single    0.970  0.020  1.090
 4MK  C15  H15   single    0.970  0.020  1.090
 4MK  C15  H15A  single    0.970  0.020  1.090
 4MK  C15  H15B  single    0.970  0.020  1.090
 4MK  C16  H16   single    0.930  0.020  1.080
 4MK  N18  HN18  single    0.860  0.020  1.020
 4MK  C21  H21   single    0.930  0.020  1.080
 4MK  N25  HN25  single    0.860  0.020  1.020
 4MK  C27  H27   single    0.930  0.020  1.080
 4MK  C28  H28   single    0.930  0.020  1.080
 4MK  C29  H29   single    0.930  0.020  1.080
 4MK  C30  H30   single    0.930  0.020  1.080
 4MK  C35  H35   single    0.970  0.020  1.090
 4MK  C36  H36   single    0.970  0.020  1.090
 4MK  C36  H36A  single    0.970  0.020  1.090
 4MK  C36  H36B  single    0.970  0.020  1.090
 4MK  C37  H37   single    0.970  0.020  1.090
 4MK  C37  H37A  single    0.970  0.020  1.090
 4MK  C37  H37B  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
 4MK  H1B   C1   H1A   108.52  3.000
 4MK  H1B   C1   H1    108.02  3.000
 4MK  H1A   C1   H1    107.84  3.000
 4MK  H1B   C1   C2    111.29  3.000
 4MK  H1A   C1   C2    111.24  3.000
 4MK  H1    C1   C2    109.81  3.000
 4MK  H2    C2   O4    109.43  3.000
 4MK  H2    C2   C3    109.77  3.000
 4MK  O4    C2   C3    110.98  3.000
 4MK  H2    C2   C1    108.37  3.000
 4MK  O4    C2   C1    106.06  3.000
 4MK  C3    C2   C1    112.12  3.000
 4MK  H3B   C3   H3A   107.36  3.000
 4MK  H3B   C3   H3    108.13  3.000
 4MK  H3A   C3   H3    108.29  3.000
 4MK  H3B   C3   C2    109.76  3.000
 4MK  H3A   C3   C2    112.36  3.000
 4MK  H3    C3   C2    110.80  3.000
 4MK  C5    O4   C2    121.08  3.000
 4MK  C17   C5   C6    119.11  3.000
 4MK  C17   C5   O4    115.43  3.000
 4MK  C6    C5   O4    125.44  3.000
 4MK  H6    C6   C7    118.30  3.000
 4MK  H6    C6   C5    119.78  3.000
 4MK  C7    C6   C5    121.91  3.000
 4MK  C14   C7   C8    122.13  3.000
 4MK  C14   C7   C6    119.09  3.000
 4MK  C8    C7   C6    118.78  3.000
 4MK  H8    C8   C13   106.71  3.000
 4MK  H8    C8   C9    106.70  3.000
 4MK  C13   C8   C9    109.75  3.000
 4MK  H8    C8   C7    108.42  3.000
 4MK  C13   C8   C7    112.71  3.000
 4MK  C9    C8   C7    112.21  3.000
 4MK  H9A   C9   H9    107.04  3.000
 4MK  H9A   C9   C10   109.27  3.000
 4MK  H9    C9   C10   109.72  3.000
 4MK  H9A   C9   C8    110.06  3.000
 4MK  H9    C9   C8    110.03  3.000
 4MK  C10   C9   C8    110.65  3.000
 4MK  H10A  C10  H10   106.82  3.000
 4MK  H10A  C10  N11   108.96  3.000
 4MK  H10   C10  N11   112.40  3.000
 4MK  H10A  C10  C9    109.94  3.000
 4MK  H10   C10  C9    108.63  3.000
 4MK  N11   C10  C9    110.04  3.000
 4MK  HN11  N11  C12   109.42  3.000
 4MK  HN11  N11  C10   109.40  3.000
 4MK  C12   N11  C10   111.58  3.000
 4MK  H12A  C12  H12   106.87  3.000
 4MK  H12A  C12  C13   109.93  3.000
 4MK  H12   C12  C13   108.68  3.000
 4MK  H12A  C12  N11   108.91  3.000
 4MK  H12   C12  N11   112.42  3.000
 4MK  C13   C12  N11   109.99  3.000
 4MK  H13A  C13  H13   106.95  3.000
 4MK  H13A  C13  C12   109.82  3.000
 4MK  H13   C13  C12   109.05  3.000
 4MK  H13A  C13  C8    110.06  3.000
 4MK  H13   C13  C8    110.29  3.000
 4MK  C12   C13  C8    110.59  3.000
 4MK  C16   C14  C15   118.96  3.000
 4MK  C16   C14  C7    118.87  3.000
 4MK  C15   C14  C7    122.17  3.000
 4MK  H15B  C15  H15A  107.45  3.000
 4MK  H15B  C15  H15   106.96  3.000
 4MK  H15A  C15  H15   107.33  3.000
 4MK  H15B  C15  C14   111.95  3.000
 4MK  H15A  C15  C14   110.81  3.000
 4MK  H15   C15  C14   112.08  3.000
 4MK  H16   C16  C17   118.88  3.000
 4MK  H16   C16  C14   118.93  3.000
 4MK  C17   C16  C14   122.18  3.000
 4MK  N18   C17  C16   123.70  3.000
 4MK  N18   C17  C5    117.42  3.000
 4MK  C16   C17  C5    118.82  3.000
 4MK  HN18  N18  C19   114.09  3.000
 4MK  HN18  N18  C17   116.42  3.000
 4MK  C19   N18  C17   129.04  3.000
 4MK  N38   C19  N20   125.79  3.000
 4MK  N38   C19  N18   114.28  3.000
 4MK  N20   C19  N18   119.93  3.000
 4MK  C21   N20  C19   115.75  3.000
 4MK  H21   C21  C22   119.90  3.000
 4MK  H21   C21  N20   116.91  3.000
 4MK  C22   C21  N20   123.19  3.000
 4MK  C24   C22  CL1   121.60  3.000
 4MK  C24   C22  C21   116.90  3.000
 4MK  CL1   C22  C21   121.50  3.000
 4MK  N38   C24  N25   119.80  3.000
 4MK  N38   C24  C22   119.89  3.000
 4MK  N25   C24  C22   120.30  3.000
 4MK  HN25  N25  C26   116.31  3.000
 4MK  HN25  N25  C24   116.99  3.000
 4MK  C26   N25  C24   126.65  3.000
 4MK  C31   C26  C27   118.00  3.000
 4MK  C31   C26  N25   120.10  3.000
 4MK  C27   C26  N25   121.88  3.000
 4MK  H27   C27  C28   119.68  3.000
 4MK  H27   C27  C26   119.78  3.000
 4MK  C28   C27  C26   120.54  3.000
 4MK  H28   C28  C29   120.03  3.000
 4MK  H28   C28  C27   119.00  3.000
 4MK  C29   C28  C27   120.96  3.000
 4MK  H29   C29  C30   119.97  3.000
 4MK  H29   C29  C28   120.69  3.000
 4MK  C30   C29  C28   119.34  3.000
 4MK  H30   C30  C31   120.08  3.000
 4MK  H30   C30  C29   120.00  3.000
 4MK  C31   C30  C29   119.91  3.000
 4MK  S32   C31  C30   117.54  3.000
 4MK  S32   C31  C26   121.22  3.000
 4MK  C30   C31  C26   121.24  3.000
 4MK  C35   S32  O34   108.42  3.000
 4MK  C35   S32  O33   108.57  3.000
 4MK  O34   S32  O33   117.67  3.000
 4MK  C35   S32  C31   105.31  3.000
 4MK  O34   S32  C31   108.21  3.000
 4MK  O33   S32  C31   107.98  3.000
 4MK  H35   C35  C37   110.21  3.000
 4MK  H35   C35  C36   109.89  3.000
 4MK  C37   C35  C36   113.16  3.000
 4MK  H35   C35  S32   104.97  3.000
 4MK  C37   C35  S32   110.28  3.000
 4MK  C36   C35  S32   108.00  3.000
 4MK  H36B  C36  H36A  107.71  3.000
 4MK  H36B  C36  H36   108.95  3.000
 4MK  H36A  C36  H36   107.87  3.000
 4MK  H36B  C36  C35   112.30  3.000
 4MK  H36A  C36  C35   108.42  3.000
 4MK  H36   C36  C35   111.43  3.000
 4MK  H37B  C37  H37A  107.32  3.000
 4MK  H37B  C37  H37   108.00  3.000
 4MK  H37A  C37  H37   108.83  3.000
 4MK  H37B  C37  C35   108.53  3.000
 4MK  H37A  C37  C35   112.39  3.000
 4MK  H37   C37  C35   111.60  3.000
 4MK  C24   N38  C19   118.47  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
 4MK  CONST_01  C14  C7   C6   C5      0.00   0.0  0
 4MK  CONST_02  C14  C16  C17  C5      0.00   0.0  0
 4MK  CONST_03  C16  C17  C5   C6      0.00   0.0  0
 4MK  CONST_04  C16  C14  C7   C6      0.00   0.0  0
 4MK  CONST_05  C17  C5   C6   C7      0.00   0.0  0
 4MK  CONST_06  C17  C16  C14  C7      0.00   0.0  0
 4MK  CONST_07  C22  C21  N20  C19     0.00   0.0  0
 4MK  CONST_08  C22  C24  N38  C19     0.00   0.0  0
 4MK  CONST_09  C24  N38  C19  N20     0.00   0.0  0
 4MK  CONST_10  C24  C22  C21  N20     0.00   0.0  0
 4MK  CONST_11  N38  C19  N20  C21     0.00   0.0  0
 4MK  CONST_12  N38  C24  C22  C21     0.00   0.0  0
 4MK  CONST_13  C29  C28  C27  C26     0.00   0.0  0
 4MK  CONST_14  C29  C30  C31  C26     0.00   0.0  0
 4MK  CONST_15  C30  C31  C26  C27     0.00   0.0  0
 4MK  CONST_16  C30  C29  C28  C27     0.00   0.0  0
 4MK  CONST_17  C31  C26  C27  C28     0.00   0.0  0
 4MK  CONST_18  C31  C30  C29  C28     0.00   0.0  0
 4MK  CONST_19  C8   C7   C6   C5    180.00   0.0  0
 4MK  CONST_20  C16  C14  C7   C8    180.00   0.0  0
 4MK  CONST_21  C7   C6   C5   O4    180.00   0.0  0
 4MK  CONST_22  C16  C17  C5   O4    180.00   0.0  0
 4MK  CONST_23  N18  C17  C5   C6    180.00   0.0  0
 4MK  CONST_24  C15  C14  C7   C6    180.00   0.0  0
 4MK  CONST_25  C15  C14  C7   C8      0.00   0.0  0
 4MK  CONST_26  N18  C17  C16  C14   180.00   0.0  0
 4MK  CONST_27  C17  C16  C14  C15   180.00   0.0  0
 4MK  CONST_28  C21  N20  C19  N18   180.00   0.0  0
 4MK  CONST_29  C24  N38  C19  N18   180.00   0.0  0
 4MK  CONST_30  N25  C24  N38  C19   180.00   0.0  0
 4MK  CONST_31  CL1  C22  C21  N20   180.00   0.0  0
 4MK  CONST_32  N25  C24  C22  C21   180.00   0.0  0
 4MK  CONST_33  N38  C24  C22  CL1   180.00   0.0  0
 4MK  CONST_34  C28  C27  C26  N25   180.00   0.0  0
 4MK  CONST_35  C30  C31  C26  N25   180.00   0.0  0
 4MK  CONST_36  S32  C31  C26  C27   180.00   0.0  0
 4MK  CONST_37  S32  C31  C30  C29   180.00   0.0  0
 4MK  CONST_38  H16  C16  C17  C5    180.00   0.0  0
 4MK  CONST_39  H6   C6   C7   C8      0.00   0.0  0
 4MK  CONST_40  H21  C21  N20  C19   180.00   0.0  0
 4MK  CONST_41  H28  C28  C27  C26   180.00   0.0  0
 4MK  CONST_42  H30  C30  C31  C26   180.00   0.0  0
 4MK  CONST_43  H29  C29  C28  C27   180.00   0.0  0
 4MK  CONST_44  H27  C27  C28  C29   180.00   0.0  0
 4MK  Var_01    N11  C10  C9   C8    -57.09  30.0  1
 4MK  Var_02    N11  C12  C13  C8     57.34  30.0  1
 4MK  Var_03    C12  N11  C10  C9     61.91  30.0  1
 4MK  Var_04    C13  C12  N11  C10   -62.03  30.0  1
 4MK  Var_05    C19  N18  C17  C5   -144.71  30.0  2
 4MK  Var_06    N20  C19  N18  C17    -0.76  30.0  2
 4MK  Var_07    C26  N25  C24  C22   179.32  30.0  2
 4MK  Var_08    C27  C26  N25  C24   -41.29  30.0  2
 4MK  Var_09    C6   C5   O4   C2     -5.59  30.0  2
 4MK  Var_10    O33  S32  C31  C26    46.26  30.0  2
 4MK  Var_11    H15  C15  C14  C7     59.56  30.0  2
 4MK  Var_12    C36  C35  S32  C31   174.74  30.0  3
 4MK  Var_13    H2   C2   O4   C5     46.44  30.0  2
 4MK  Var_14    H3   C3   C2   C1     56.49  30.0  3
 4MK  Var_15    H1   C1   C2   C3     60.93  30.0  3
 4MK  Var_16    H36  C36  C35  S32    65.66  30.0  3
 4MK  Var_17    H37  C37  C35  S32   -62.30  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
 4MK  chir_01  C8  C7  C9  C13  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
 4MK  plan-1  O4   0.020
 4MK  plan-1  C5   0.020
 4MK  plan-1  C6   0.020
 4MK  plan-1  C7   0.020
 4MK  plan-1  C8   0.020
 4MK  plan-1  C14  0.020
 4MK  plan-1  C15  0.020
 4MK  plan-1  C16  0.020
 4MK  plan-1  C17  0.020
 4MK  plan-1  N18  0.020
 4MK  plan-1  H6   0.020
 4MK  plan-1  H16  0.020
 4MK  plan-2  N18  0.020
 4MK  plan-2  C19  0.020
 4MK  plan-2  N20  0.020
 4MK  plan-2  C21  0.020
 4MK  plan-2  C22  0.020
 4MK  plan-2  CL1  0.020
 4MK  plan-2  C24  0.020
 4MK  plan-2  N25  0.020
 4MK  plan-2  N38  0.020
 4MK  plan-2  H21  0.020
 4MK  plan-3  N25  0.020
 4MK  plan-3  C26  0.020
 4MK  plan-3  C27  0.020
 4MK  plan-3  C28  0.020
 4MK  plan-3  C29  0.020
 4MK  plan-3  C30  0.020
 4MK  plan-3  C31  0.020
 4MK  plan-3  S32  0.020
 4MK  plan-3  H27  0.020
 4MK  plan-3  H28  0.020
 4MK  plan-3  H29  0.020
 4MK  plan-3  H30  0.020

