# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 13:30:49 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(2S)-3,3-dimethylbutan-2-yl]amino}methyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C)c(Sc2sc(NC(=O)c3ccc(CN[C@@H](C)C(C)(C)C)cc3)nc2)cc1C(=O)N4CCN(CC4)C(C)=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
 MJG  MJG  N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(2S)-3,3-dimethylbutan-2-yl]amino}methyl)benzamide  ligand  84  43  .  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_MJG
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
 MJG  C1    C  CR6   0   0.434    5.0516  -0.1175  -1.1695
 MJG  C2    C  CR6   0  -0.213    4.9333   0.0813   0.2086
 MJG  C3    C  CR16  0  -0.200    4.5872  -0.9838   1.0167
 MJG  C4    C  CR6   0  -0.243    4.3422  -2.2423   0.4747
 MJG  C5    C  CR6   0   0.182    4.4691  -2.4575  -0.9001
 MJG  C6    C  CR16  0  -0.434    4.8199  -1.3786  -1.7087
 MJG  O7    O  O2    0  -0.464    5.3765   0.9686  -1.8845
 MJG  C8    C  CH3   0  -0.443    5.4727   0.8647  -3.2940
 MJG  C9    C  C     0   0.520    5.2656   1.4203   0.7975
 MJG  N10   N  NT    0  -0.438    4.2685   2.3227   0.8532
 MJG  O11   O  O     0  -0.481    6.3949   1.6345   1.2131
 MJG  C12   C  CH2   0  -0.306    2.9315   2.1234   0.3299
 MJG  C13   C  CH2   0  -0.304    2.6560   3.0946  -0.8107
 MJG  N14   N  NT    0  -0.453    2.9096   4.4566  -0.3849
 MJG  C15   C  CH2   0  -0.302    4.2411   4.6567   0.1570
 MJG  C16   C  CH2   0  -0.318    4.5052   3.6842   1.2984
 MJG  C17   C  C     0   0.523    2.0250   5.4781  -0.4724
 MJG  C18   C  CH3   0  -0.810    0.6646   5.1675  -1.0516
 MJG  O19   O  O     0  -0.504    2.3054   6.6108  -0.1025
 MJG  S20   S  S2    0   0.070    3.8857  -3.5478   1.5895
 MJG  C21   C  CR15  0   0.024    1.5577  -4.8702   0.8003
 MJG  C22   C  CR5   0  -0.390    2.1974  -3.7428   1.2027
 MJG  S23   S  S2    0   0.249    1.0375  -2.4647   1.3818
 MJG  C24   C  CR5   0   0.304   -0.1998  -3.5745   0.8726
 MJG  N25   N  N     0  -0.395    0.2095  -4.7736   0.6212
 MJG  N26   N  NH1   0  -0.727   -1.4855  -3.1075   0.7493
 MJG  C27   C  C     0   0.535   -2.6097  -3.8582   0.4898
 MJG  C28   C  CR6   0  -0.070   -3.8535  -3.0616   0.3076
 MJG  C29   C  CR16  0  -0.245   -5.0726  -3.6826   0.5702
 MJG  C30   C  CR16  0  -0.297   -6.2593  -2.9873   0.4142
 MJG  C31   C  CR6   0   0.085   -6.2649  -1.6667  -0.0287
 MJG  C32   C  CR16  0  -0.284   -5.0451  -1.0552  -0.3078
 MJG  C33   C  CR16  0  -0.276   -3.8538  -1.7413  -0.1423
 MJG  O34   O  O     0  -0.423   -2.5992  -5.0674   0.4303
 MJG  C35   C  CH2   0  -0.310   -7.5645  -0.9305  -0.2298
 MJG  N36   N  NH1   0  -0.591   -7.4322   0.4742   0.0779
 MJG  C37   C  CH1   0  -0.032   -8.5525   1.3134  -0.3245
 MJG  C38   C  CT    0  -0.077   -8.1031   2.7942  -0.4113
 MJG  C39   C  CH3   0  -0.639   -6.9863   2.9128  -1.4513
 MJG  C40   C  CH3   0  -0.654   -9.2739   3.6715  -0.8601
 MJG  C41   C  CH3   0  -0.663   -7.5822   3.3059   0.9340
 MJG  C42   C  CH3   0  -0.731    4.2135  -3.7941  -1.5243
 MJG  C43   C  CH3   0  -0.688   -9.7963   1.0879   0.5382
 MJG  H3    H  HCR6  0   0.278    4.4852  -0.8361   2.0849
 MJG  H6    H  HCR6  0   0.284    4.9092  -1.5431  -2.7746
 MJG  H8    H  HCH3  0   0.266    5.7293   1.8566  -3.6557
 MJG  H8A   H  HCH3  0   0.238    6.2544   0.1647  -3.5972
 MJG  H8B   H  HCH3  0   0.235    4.5248   0.5592  -3.7427
 MJG  H12   H  HCH2  0   0.278    2.7993   1.1013  -0.0162
 MJG  H12A  H  HCH2  0   0.260    2.2094   2.2919   1.1343
 MJG  H13   H  HCH2  0   0.252    3.2990   2.8490  -1.6617
 MJG  H13A  H  HCH2  0   0.283    1.6267   2.9712  -1.1338
 MJG  H15   H  HCH2  0   0.248    4.9830   4.4994  -0.6329
 MJG  H15A  H  HCH2  0   0.273    4.3421   5.6785   0.5117
 MJG  H16   H  HCH2  0   0.256    3.8415   3.9064   2.1392
 MJG  H16A  H  HCH2  0   0.275    5.5303   3.7868   1.6438
 MJG  H18   H  HCH3  0   0.266    0.1255   4.4375  -0.4465
 MJG  H18A  H  HCH3  0   0.271    0.0788   6.0820  -1.0848
 MJG  H18B  H  HCH3  0   0.267    0.7347   4.7669  -2.0633
 MJG  HN26  H  HNH1  0   0.436   -1.6203  -2.1244   0.9295
 MJG  H29   H  HCR6  0   0.263   -5.0935  -4.7074   0.9167
 MJG  H30   H  HCR6  0   0.257   -7.1967  -3.4789   0.6457
 MJG  H32   H  HCR6  0   0.271   -5.0327  -0.0309  -0.6555
 MJG  H33   H  HCR6  0   0.262   -2.9301  -1.2369  -0.3993
 MJG  H35   H  HCH2  0   0.246   -7.8499  -1.0192  -1.2841
 MJG  H35A  H  HCH2  0   0.216   -8.3539  -1.4493   0.3342
 MJG  HN36  H  HNH1  0   0.341   -7.2536   0.5834   1.0692
 MJG  H37   H  HCH1  0   0.215   -8.8069   1.0131  -1.3493
 MJG  H39   H  HCH3  0   0.212   -7.3218   2.5650  -2.4317
 MJG  H39A  H  HCH3  0   0.214   -6.6696   3.9522  -1.5611
 MJG  H39B  H  HCH3  0   0.237   -6.1166   2.3222  -1.1668
 MJG  H40   H  HCH3  0   0.227  -10.0639   3.7314  -0.1102
 MJG  H40A  H  HCH3  0   0.225   -8.9303   4.6911  -1.0476
 MJG  H40B  H  HCH3  0   0.220   -9.7198   3.3020  -1.7875
 MJG  H41   H  HCH3  0   0.223   -6.7023   2.7508   1.2641
 MJG  H41A  H  HCH3  0   0.227   -7.2852   4.3535   0.8506
 MJG  H41B  H  HCH3  0   0.224   -8.3362   3.2466   1.7207
 MJG  H42   H  HCH3  0   0.259    3.1439  -4.0090  -1.5583
 MJG  H42A  H  HCH3  0   0.256    4.5897  -3.8286  -2.5452
 MJG  H42B  H  HCH3  0   0.253    4.6800  -4.5985  -0.9558
 MJG  H43   H  HCH3  0   0.231  -10.6676   1.6184   0.1560
 MJG  H43A  H  HCH3  0   0.234  -10.0564   0.0287   0.5630
 MJG  H43B  H  HCH3  0   0.218   -9.6370   1.4066   1.5705
 MJG  H21   H  HCR5  0   0.286    2.0546  -5.8126   0.6159

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
 MJG  C2   C1    aromatic  1.397  0.020  1.397
 MJG  C1   C6    aromatic  1.391  0.020  1.391
 MJG  C1   O7    single    1.340  0.020  1.340
 MJG  C3   C2    aromatic  1.381  0.020  1.381
 MJG  C9   C2    single    1.500  0.020  1.500
 MJG  C3   C4    aromatic  1.392  0.020  1.392
 MJG  C3   H3    single    0.930  0.020  1.080
 MJG  S20  C4    single    1.776  0.020  1.776
 MJG  C4   C5    aromatic  1.397  0.020  1.397
 MJG  C5   C42   single    1.497  0.020  1.497
 MJG  C5   C6    aromatic  1.393  0.020  1.393
 MJG  C6   H6    single    0.930  0.020  1.080
 MJG  O7   C8    single    1.417  0.020  1.417
 MJG  C8   H8    single    0.970  0.020  1.090
 MJG  C8   H8A   single    0.970  0.020  1.090
 MJG  C8   H8B   single    0.970  0.020  1.090
 MJG  O11  C9    double    1.222  0.020  1.222
 MJG  C9   N10   single    1.346  0.020  1.346
 MJG  C12  N10   single    1.450  0.020  1.450
 MJG  N10  C16   single    1.452  0.020  1.452
 MJG  C13  C12   single    1.523  0.020  1.523
 MJG  C12  H12   single    0.970  0.020  1.090
 MJG  C12  H12A  single    0.970  0.020  1.090
 MJG  C13  N14   single    1.449  0.020  1.449
 MJG  C13  H13   single    0.970  0.020  1.090
 MJG  C13  H13A  single    0.970  0.020  1.090
 MJG  N14  C17   single    1.354  0.020  1.354
 MJG  N14  C15   single    1.451  0.020  1.451
 MJG  C15  C16   single    1.523  0.020  1.523
 MJG  C15  H15   single    0.970  0.020  1.090
 MJG  C15  H15A  single    0.970  0.020  1.090
 MJG  C16  H16   single    0.970  0.020  1.090
 MJG  C16  H16A  single    0.970  0.020  1.090
 MJG  C18  C17   single    1.511  0.020  1.511
 MJG  C17  O19   double    1.224  0.020  1.224
 MJG  C18  H18   single    0.970  0.020  1.090
 MJG  C18  H18A  single    0.970  0.020  1.090
 MJG  C18  H18B  single    0.970  0.020  1.090
 MJG  S20  C22   single    1.743  0.020  1.743
 MJG  C22  C21   aromatic  1.357  0.020  1.357
 MJG  C21  N25   aromatic  1.364  0.020  1.364
 MJG  C21  H21   single    0.930  0.020  1.080
 MJG  S23  C22   aromatic  1.735  0.020  1.735
 MJG  S23  C24   aromatic  1.738  0.020  1.738
 MJG  C24  N26   single    1.373  0.020  1.373
 MJG  C24  N25   aromatic  1.292  0.020  1.292
 MJG  C27  N26   single    1.376  0.020  1.376
 MJG  N26  HN26  single    0.860  0.020  1.020
 MJG  O34  C27   double    1.211  0.020  1.211
 MJG  C27  C28   single    1.488  0.020  1.488
 MJG  C33  C28   aromatic  1.395  0.020  1.395
 MJG  C28  C29   aromatic  1.393  0.020  1.393
 MJG  C29  C30   aromatic  1.384  0.020  1.384
 MJG  C29  H29   single    0.930  0.020  1.080
 MJG  C31  C30   aromatic  1.393  0.020  1.393
 MJG  C30  H30   single    0.930  0.020  1.080
 MJG  C32  C31   aromatic  1.393  0.020  1.393
 MJG  C31  C35   single    1.507  0.020  1.507
 MJG  C33  C32   aromatic  1.385  0.020  1.385
 MJG  C32  H32   single    0.930  0.020  1.080
 MJG  C33  H33   single    0.930  0.020  1.080
 MJG  N36  C35   single    1.444  0.020  1.444
 MJG  C35  H35   single    0.970  0.020  1.090
 MJG  C35  H35A  single    0.970  0.020  1.090
 MJG  C37  N36   single    1.457  0.020  1.457
 MJG  N36  HN36  single    0.890  0.020  1.040
 MJG  C38  C37   single    1.550  0.020  1.550
 MJG  C43  C37   single    1.530  0.020  1.530
 MJG  C37  H37   single    0.970  0.020  1.090
 MJG  C40  C38   single    1.530  0.020  1.530
 MJG  C41  C38   single    1.531  0.020  1.531
 MJG  C38  C39   single    1.531  0.020  1.531
 MJG  C39  H39   single    0.970  0.020  1.090
 MJG  C39  H39A  single    0.970  0.020  1.090
 MJG  C39  H39B  single    0.970  0.020  1.090
 MJG  C40  H40   single    0.970  0.020  1.090
 MJG  C40  H40A  single    0.970  0.020  1.090
 MJG  C40  H40B  single    0.970  0.020  1.090
 MJG  C41  H41   single    0.970  0.020  1.090
 MJG  C41  H41A  single    0.970  0.020  1.090
 MJG  C41  H41B  single    0.970  0.020  1.090
 MJG  C42  H42   single    0.970  0.020  1.090
 MJG  C42  H42A  single    0.970  0.020  1.090
 MJG  C42  H42B  single    0.970  0.020  1.090
 MJG  C43  H43   single    0.970  0.020  1.090
 MJG  C43  H43A  single    0.970  0.020  1.090
 MJG  C43  H43B  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
 MJG  O7    C1   C6    124.63  3.000
 MJG  O7    C1   C2    115.55  3.000
 MJG  C6    C1   C2    119.82  3.000
 MJG  C9    C2   C3    120.94  3.000
 MJG  C9    C2   C1    119.70  3.000
 MJG  C3    C2   C1    119.24  3.000
 MJG  H3    C3   C4    119.38  3.000
 MJG  H3    C3   C2    119.70  3.000
 MJG  C4    C3   C2    120.90  3.000
 MJG  S20   C4   C5    121.85  3.000
 MJG  C5    C4   C3    120.42  3.000
 MJG  S20   C4   C3    117.73  3.000
 MJG  C42   C5   C6    119.50  3.000
 MJG  C6    C5   C4    118.34  3.000
 MJG  C42   C5   C4    122.15  3.000
 MJG  H6    C6   C5    118.34  3.000
 MJG  H6    C6   C1    120.39  3.000
 MJG  C5    C6   C1    121.27  3.000
 MJG  C8    O7   C1    119.20  3.000
 MJG  H8B   C8   H8A   109.13  3.000
 MJG  H8B   C8   H8    108.88  3.000
 MJG  H8A   C8   H8    108.89  3.000
 MJG  H8B   C8   O7    111.73  3.000
 MJG  H8A   C8   O7    111.82  3.000
 MJG  H8    C8   O7    106.28  3.000
 MJG  O11   C9   N10   123.57  3.000
 MJG  N10   C9   C2    116.78  3.000
 MJG  O11   C9   C2    119.64  3.000
 MJG  C16   N10  C12   112.95  3.000
 MJG  C16   N10  C9    121.37  3.000
 MJG  C12   N10  C9    125.18  3.000
 MJG  H12A  C12  H12   107.37  3.000
 MJG  H12A  C12  C13   109.45  3.000
 MJG  H12   C12  C13   109.82  3.000
 MJG  H12A  C12  N10   108.80  3.000
 MJG  H12   C12  N10   110.88  3.000
 MJG  C13   C12  N10   110.46  3.000
 MJG  H13A  C13  H13   107.46  3.000
 MJG  H13A  C13  N14   111.11  3.000
 MJG  H13   C13  N14   109.66  3.000
 MJG  H13A  C13  C12   108.78  3.000
 MJG  H13   C13  C12   109.44  3.000
 MJG  N14   C13  C12   110.33  3.000
 MJG  C17   N14  C15   121.29  3.000
 MJG  C15   N14  C13   113.56  3.000
 MJG  C17   N14  C13   125.14  3.000
 MJG  H15A  C15  H15   107.92  3.000
 MJG  H15A  C15  C16   109.87  3.000
 MJG  H15   C15  C16   109.36  3.000
 MJG  H15A  C15  N14   109.69  3.000
 MJG  H15   C15  N14   109.41  3.000
 MJG  C16   C15  N14   110.55  3.000
 MJG  H16A  C16  H16   107.99  3.000
 MJG  H16A  C16  C15   109.98  3.000
 MJG  H16   C16  C15   109.94  3.000
 MJG  H16A  C16  N10   109.87  3.000
 MJG  H16   C16  N10   109.10  3.000
 MJG  C15   C16  N10   109.93  3.000
 MJG  O19   C17  C18   120.82  3.000
 MJG  O19   C17  N14   121.93  3.000
 MJG  C18   C17  N14   117.26  3.000
 MJG  H18B  C18  H18A  108.39  3.000
 MJG  H18B  C18  H18   107.49  3.000
 MJG  H18A  C18  H18   108.29  3.000
 MJG  H18B  C18  C17   111.92  3.000
 MJG  H18A  C18  C17   108.92  3.000
 MJG  H18   C18  C17   111.71  3.000
 MJG  C22   S20  C4    101.06  3.000
 MJG  H21   C21  N25   119.60  3.000
 MJG  H21   C21  C22   123.91  3.000
 MJG  N25   C21  C22   116.49  3.000
 MJG  S23   C22  C21   109.11  3.000
 MJG  S23   C22  S20   122.83  3.000
 MJG  C21   C22  S20   127.97  3.000
 MJG  C24   S23  C22    88.59  3.000
 MJG  N26   C24  N25   126.49  3.000
 MJG  N25   C24  S23   115.09  3.000
 MJG  N26   C24  S23   118.40  3.000
 MJG  C24   N25  C21   110.71  3.000
 MJG  HN26  N26  C27   117.14  3.000
 MJG  HN26  N26  C24   116.13  3.000
 MJG  C27   N26  C24   126.59  3.000
 MJG  O34   C27  C28   122.40  3.000
 MJG  C28   C27  N26   114.45  3.000
 MJG  O34   C27  N26   123.15  3.000
 MJG  C33   C28  C29   118.85  3.000
 MJG  C29   C28  C27   118.02  3.000
 MJG  C33   C28  C27   123.11  3.000
 MJG  H29   C29  C30   119.69  3.000
 MJG  H29   C29  C28   119.96  3.000
 MJG  C30   C29  C28   120.33  3.000
 MJG  H30   C30  C31   119.65  3.000
 MJG  H30   C30  C29   119.32  3.000
 MJG  C31   C30  C29   121.03  3.000
 MJG  C35   C31  C32   120.93  3.000
 MJG  C35   C31  C30   120.60  3.000
 MJG  C32   C31  C30   118.46  3.000
 MJG  H32   C32  C33   119.85  3.000
 MJG  H32   C32  C31   119.35  3.000
 MJG  C33   C32  C31   120.79  3.000
 MJG  H33   C33  C32   118.32  3.000
 MJG  H33   C33  C28   121.13  3.000
 MJG  C32   C33  C28   120.52  3.000
 MJG  H35A  C35  H35   105.55  3.000
 MJG  H35A  C35  N36   114.53  3.000
 MJG  H35   C35  N36   107.92  3.000
 MJG  H35A  C35  C31   108.66  3.000
 MJG  H35   C35  C31   108.26  3.000
 MJG  N36   C35  C31   111.58  3.000
 MJG  HN36  N36  C37   110.11  3.000
 MJG  HN36  N36  C35   109.24  3.000
 MJG  C37   N36  C35   115.54  3.000
 MJG  H37   C37  C43   107.31  3.000
 MJG  H37   C37  C38   106.04  3.000
 MJG  C43   C37  C38   114.08  3.000
 MJG  H37   C37  N36   106.18  3.000
 MJG  C43   C37  N36   112.61  3.000
 MJG  C38   C37  N36   110.06  3.000
 MJG  C41   C38  C40   109.05  3.000
 MJG  C41   C38  C39   108.84  3.000
 MJG  C40   C38  C39   108.33  3.000
 MJG  C39   C38  C37   108.88  3.000
 MJG  C41   C38  C37   111.64  3.000
 MJG  C40   C38  C37   110.02  3.000
 MJG  H39B  C39  H39A  108.11  3.000
 MJG  H39B  C39  H39   107.87  3.000
 MJG  H39A  C39  H39   107.56  3.000
 MJG  H39B  C39  C38   111.29  3.000
 MJG  H39A  C39  C38   110.71  3.000
 MJG  H39   C39  C38   111.15  3.000
 MJG  H40B  C40  H40A  107.35  3.000
 MJG  H40B  C40  H40   107.84  3.000
 MJG  H40A  C40  H40   107.14  3.000
 MJG  H40B  C40  C38   111.53  3.000
 MJG  H40A  C40  C38   110.17  3.000
 MJG  H40   C40  C38   112.57  3.000
 MJG  H41B  C41  H41A  107.16  3.000
 MJG  H41B  C41  H41   108.14  3.000
 MJG  H41A  C41  H41   106.96  3.000
 MJG  H41B  C41  C38   112.35  3.000
 MJG  H41A  C41  C38   110.25  3.000
 MJG  H41   C41  C38   111.73  3.000
 MJG  H42B  C42  H42A  108.53  3.000
 MJG  H42B  C42  H42   106.88  3.000
 MJG  H42A  C42  H42   107.65  3.000
 MJG  H42B  C42  C5    111.61  3.000
 MJG  H42A  C42  C5    111.12  3.000
 MJG  H42   C42  C5    110.86  3.000
 MJG  H43B  C43  H43A  107.26  3.000
 MJG  H43B  C43  H43   107.83  3.000
 MJG  H43A  C43  H43   106.86  3.000
 MJG  H43B  C43  C37   111.79  3.000
 MJG  H43A  C43  C37   110.47  3.000
 MJG  H43   C43  C37   112.37  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
 MJG  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 MJG  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 MJG  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 MJG  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 MJG  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 MJG  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 MJG  CONST_07  C24   S23  C22  C21    0.00   0.0  0
 MJG  CONST_08  S23   C24  N25  C21    0.00   0.0  0
 MJG  CONST_09  C24   N25  C21  C22    0.00   0.0  0
 MJG  CONST_10  N25   C24  S23  C22    0.00   0.0  0
 MJG  CONST_11  N25   C21  C22  S23    0.00   0.0  0
 MJG  CONST_12  C31   C32  C33  C28    0.00   0.0  0
 MJG  CONST_13  C31   C30  C29  C28    0.00   0.0  0
 MJG  CONST_14  C32   C33  C28  C29    0.00   0.0  0
 MJG  CONST_15  C32   C31  C30  C29    0.00   0.0  0
 MJG  CONST_16  C33   C28  C29  C30    0.00   0.0  0
 MJG  CONST_17  C33   C32  C31  C30    0.00   0.0  0
 MJG  CONST_18  C42   C5   C6   C1   180.00   0.0  0
 MJG  CONST_19  S20   C4   C3   C2   180.00   0.0  0
 MJG  CONST_20  O7    C1   C2   C3   180.00   0.0  0
 MJG  CONST_21  C42   C5   C4   C3   180.00   0.0  0
 MJG  CONST_22  C9    C2   C3   C4   180.00   0.0  0
 MJG  CONST_23  O7    C1   C6   C5   180.00   0.0  0
 MJG  CONST_24  C9    C2   C1   C6   180.00   0.0  0
 MJG  CONST_25  S20   C4   C5   C6   180.00   0.0  0
 MJG  CONST_26  N25   C21  C22  S20  180.00   0.0  0
 MJG  CONST_27  C24   S23  C22  S20  180.00   0.0  0
 MJG  CONST_28  N26   C24  N25  C21  180.00   0.0  0
 MJG  CONST_29  N26   C24  S23  C22  180.00   0.0  0
 MJG  CONST_30  C32   C33  C28  C27  180.00   0.0  0
 MJG  CONST_31  C30   C29  C28  C27  180.00   0.0  0
 MJG  CONST_32  C35   C31  C30  C29  180.00   0.0  0
 MJG  CONST_33  C35   C31  C32  C33  180.00   0.0  0
 MJG  CONST_34  C12   N10  C9   C2     0.00   0.0  0
 MJG  CONST_35  C16   N10  C9   C2   180.00   0.0  0
 MJG  CONST_36  H3    C3   C2   C1   180.00   0.0  0
 MJG  CONST_37  H6    C6   C1   C2   180.00   0.0  0
 MJG  CONST_38  H21   C21  C22  S23  180.00   0.0  0
 MJG  CONST_39  H32   C32  C33  C28  180.00   0.0  0
 MJG  CONST_40  H30   C30  C29  C28  180.00   0.0  0
 MJG  CONST_41  H33   C33  C28  C29  180.00   0.0  0
 MJG  CONST_42  H29   C29  C30  C31  180.00   0.0  0
 MJG  CONST_43  C12   N10  C9   O11  180.00   0.0  0
 MJG  CONST_44  C16   N10  C9   O11    0.00   0.0  0
 MJG  CONST_45  C18   C17  N14  C13    0.00   0.0  0
 MJG  CONST_46  O19   C17  N14  C13  180.00   0.0  0
 MJG  CONST_47  C18   C17  N14  C15  180.00   0.0  0
 MJG  CONST_48  O19   C17  N14  C15    0.00   0.0  0
 MJG  CONST_49  C28   C27  N26  C24  180.00   0.0  0
 MJG  CONST_50  C27   N26  C24  S23  180.00   0.0  0
 MJG  CONST_51  C27   N26  C24  N25    0.00   0.0  0
 MJG  CONST_52  HN26  N26  C24  S23    0.00   0.0  0
 MJG  CONST_53  O34   C27  N26  C24    0.00   0.0  0
 MJG  Var_01    N14   C13  C12  N10  -53.86  30.0  1
 MJG  Var_02    N14   C15  C16  N10   54.36  30.0  1
 MJG  Var_03    C15   C16  N10  C12  -56.66  30.0  1
 MJG  Var_04    C15   N14  C13  C12   54.71  30.0  1
 MJG  Var_05    C16   N10  C12  C13   56.58  30.0  1
 MJG  Var_06    C16   C15  N14  C13  -55.19  30.0  1
 MJG  Var_07    N10   C9   C2   C1    88.20  30.0  2
 MJG  Var_08    C21   C22  S20  C4   123.54  30.0  2
 MJG  Var_09    C33   C28  C27  N26   26.69  30.0  2
 MJG  Var_10    N36   C35  C31  C30  146.43  30.0  2
 MJG  Var_11    H42   C42  C5   C4    74.04  30.0  2
 MJG  Var_12    C37   N36  C35  C31  168.79  30.0  1
 MJG  Var_13    H8    C8   O7   C1   179.21  30.0  3
 MJG  Var_14    H18   C18  C17  N14   62.04  30.0  3
 MJG  Var_15    H40   C40  C38  C37   67.83  30.0  3
 MJG  Var_16    H41   C41  C38  C37   61.98  30.0  3
 MJG  Var_17    H39   C39  C38  C37   58.61  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
 MJG  chir_01  C37  N36  C38  C43  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
 MJG  plan-1  S20   0.020
 MJG  plan-1  C21   0.020
 MJG  plan-1  C22   0.020
 MJG  plan-1  S23   0.020
 MJG  plan-1  C24   0.020
 MJG  plan-1  N25   0.020
 MJG  plan-1  N26   0.020
 MJG  plan-1  H21   0.020
 MJG  plan-2  C1    0.020
 MJG  plan-2  C2    0.020
 MJG  plan-2  C3    0.020
 MJG  plan-2  C4    0.020
 MJG  plan-2  C5    0.020
 MJG  plan-2  C6    0.020
 MJG  plan-2  O7    0.020
 MJG  plan-2  C9    0.020
 MJG  plan-2  S20   0.020
 MJG  plan-2  C42   0.020
 MJG  plan-2  H3    0.020
 MJG  plan-2  H6    0.020
 MJG  plan-3  C27   0.020
 MJG  plan-3  C28   0.020
 MJG  plan-3  C29   0.020
 MJG  plan-3  C30   0.020
 MJG  plan-3  C31   0.020
 MJG  plan-3  C32   0.020
 MJG  plan-3  C33   0.020
 MJG  plan-3  C35   0.020
 MJG  plan-3  H29   0.020
 MJG  plan-3  H30   0.020
 MJG  plan-3  H32   0.020
 MJG  plan-3  H33   0.020
 MJG  plan-4  C13   0.020
 MJG  plan-4  N14   0.020
 MJG  plan-4  C15   0.020
 MJG  plan-4  C17   0.020
 MJG  plan-4  C18   0.020
 MJG  plan-4  O19   0.020
 MJG  plan-5  C24   0.020
 MJG  plan-5  N26   0.020
 MJG  plan-5  C27   0.020
 MJG  plan-5  C28   0.020
 MJG  plan-5  O34   0.020
 MJG  plan-5  HN26  0.020
 MJG  plan-6  C2    0.020
 MJG  plan-6  C9    0.020
 MJG  plan-6  N10   0.020
 MJG  plan-6  O11   0.020
 MJG  plan-6  C12   0.020
 MJG  plan-6  C16   0.020

