# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 08:37:56 2021
#   Inital geometry file: a 199 line input string
#   Ligand name: N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-({N-[(2,3-dihydroxyphenyl)carbonyl]-L-seryl}oxy)propanoyl]-D-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(=O)OC[C@@H](NC(=O)c3cccc(O)c3O)C(O)=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
 MCJ  MCJ  N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-({N-[(2,3-dihydroxyphenyl)carbonyl]-L-seryl}oxy)propanoyl]-D-serine  ligand  78  49  .  2021-08-14  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MCJ
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
 MCJ  C1    C  CR6   0   0.275  49.0747  37.0281  43.8621
 MCJ  N1    N  NH1   0  -0.632  49.6295  34.5225  42.2892
 MCJ  O1    O  OH1   0  -0.676  49.4706  37.3653  42.6132
 MCJ  C3    C  CR6   0   0.252  51.0083  40.4749  42.3523
 MCJ  N3    N  NH1   0  -0.691  52.5346  37.9889  41.9336
 MCJ  O3    O  OH1   0  -0.612  50.9098  40.1844  41.0417
 MCJ  C4    C  CR6   0   0.316  48.4239  37.9706  44.6724
 MCJ  O4    O  OH1   0  -0.639  48.1870  39.1664  44.0999
 MCJ  C6    C  CR6   0   0.317  50.0753  41.3937  42.8557
 MCJ  O6    O  OH1   0  -0.649  49.1323  41.8359  41.9895
 MCJ  C7    C  CR16  0  -0.369  48.0631  37.6431  45.9666
 MCJ  O7    O  O     0  -0.470  50.8162  33.9299  44.1140
 MCJ  C9    C  CR16  0  -0.355  50.1373  41.7935  44.1764
 MCJ  O9    O  O     0  -0.445  54.1857  39.1047  43.0047
 MCJ  C10   C  CR16  0  -0.257  48.3519  36.3801  46.4719
 MCJ  C12   C  CR16  0  -0.259  51.1196  41.2885  45.0225
 MCJ  O12   O  O     0  -0.439  54.9375  35.3344  42.3406
 MCJ  C13   C  CR16  0  -0.303  48.9904  35.4492  45.6787
 MCJ  O14   O  OH1   0  -0.568  53.3451  36.1584  43.6750
 MCJ  C15   C  CR16  0  -0.293  52.0375  40.3794  44.5411
 MCJ  C16   C  CR6   0  -0.135  49.3380  35.7553  44.3591
 MCJ  C18   C  CR6   0  -0.147  51.9768  39.9540  43.2119
 MCJ  C19   C  C     0   0.557  50.0150  34.6759  43.5769
 MCJ  C21   C  C     0   0.519  53.0066  38.9914  42.7326
 MCJ  C22   C  CH1   0  -0.288  50.3026  33.6121  41.4024
 MCJ  C24   C  CH1   0  -0.239  53.4535  36.9877  41.4500
 MCJ  C25   C  C     0   0.638  51.2179  34.3535  40.4339
 MCJ  C27   C  C     0   0.555  54.0075  36.0731  42.5400
 MCJ  C30   C  CH2   0  -0.210  52.8056  36.1293  40.3774
 MCJ  C32   C  CH2   0  -0.172  49.3694  32.6556  40.6948
 MCJ  O33   O  O2    0  -0.452  48.5295  33.4208  39.8320
 MCJ  C34   C  C     0   0.581  47.7510  32.7616  38.9860
 MCJ  O35   O  O     0  -0.436  47.6673  31.5620  38.9418
 MCJ  C36   C  CH1   0  -0.213  47.0471  33.6893  38.0081
 MCJ  N37   N  NH1   0  -0.658  46.7913  34.9898  38.5586
 MCJ  C38   C  CH2   0  -0.215  47.8945  33.8329  36.7342
 MCJ  O39   O  OH1   0  -0.656  49.0394  34.6239  36.9151
 MCJ  C40   C  C     0   0.556  45.9811  35.1325  39.6244
 MCJ  O41   O  O     0  -0.483  45.2805  34.2131  40.0256
 MCJ  C42   C  CR6   0  -0.136  45.9354  36.4730  40.2833
 MCJ  C43   C  CR6   0   0.294  47.0086  37.3606  40.3044
 MCJ  C44   C  CR6   0   0.274  46.9017  38.5714  41.0015
 MCJ  C45   C  CR16  0  -0.338  45.7324  38.9097  41.6502
 MCJ  C46   C  CR16  0  -0.264  44.6531  38.0308  41.6172
 MCJ  C47   C  CR16  0  -0.294  44.7620  36.8223  40.9597
 MCJ  O48   O  OH1   0  -0.639  48.1703  37.0513  39.6917
 MCJ  O49   O  OH1   0  -0.675  48.0375  39.3091  41.0000
 MCJ  HN1   H  HNH1  0   0.405  49.0011  35.1972  41.8812
 MCJ  HN3   H  HNH1  0   0.420  51.5796  37.6885  42.1063
 MCJ  HO3   H  HOH1  0   0.470  51.5849  39.5422  40.7818
 MCJ  HO6   H  HOH1  0   0.482  48.5886  42.5125  42.4100
 MCJ  H7    H  HCR6  0   0.281  47.5583  38.3773  46.5840
 MCJ  H10   H  HCR6  0   0.263  48.0708  36.1324  47.4861
 MCJ  H12   H  HCR6  0   0.261  51.1567  41.6099  46.0541
 MCJ  H13   H  HCR6  0   0.261  49.2118  34.4654  46.0690
 MCJ  HO14  H  HOH1  0   0.488  53.7022  35.5323  44.3232
 MCJ  H15   H  HCR6  0   0.262  52.8034  39.9784  45.1915
 MCJ  H22   H  HCH1  0   0.334  50.9623  32.9902  42.0169
 MCJ  H24   H  HCH1  0   0.330  54.3059  37.4857  40.9837
 MCJ  H30   H  HCH2  0   0.281  53.5469  35.4733  39.9205
 MCJ  H30A  H  HCH2  0   0.281  52.3690  36.7565  39.5979
 MCJ  H32   H  HCH2  0   0.262  49.9447  31.9250  40.1248
 MCJ  H32A  H  HCH2  0   0.276  48.7705  32.1205  41.4332
 MCJ  H36   H  HCH1  0   0.301  46.1157  33.1983  37.7188
 MCJ  HN37  H  HNH1  0   0.414  47.4724  35.7093  38.3615
 MCJ  H38   H  HCH2  0   0.241  48.1267  32.8340  36.3510
 MCJ  H38A  H  HCH2  0   0.261  47.2806  34.3336  35.9844
 MCJ  HO39  H  HOH1  0   0.452  49.6872  34.1531  37.4495
 MCJ  H45   H  HCR6  0   0.279  45.6620  39.8481  42.1868
 MCJ  H46   H  HCR6  0   0.263  43.7345  38.2936  42.1235
 MCJ  H47   H  HCR6  0   0.261  43.9284  36.1339  40.9542
 MCJ  HO48  H  HOH1  0   0.478  48.7426  37.8286  39.6531
 MCJ  HO49  H  HOH1  0   0.486  47.9324  40.2016  41.3602
 MCJ  H28   H  HOH1  0   0.496  49.0869  38.2141  42.3396
 MCJ  H29   H  HOH1  0   0.482  47.7914  39.7816  44.7262
 MCJ  O10   O  O     0  -0.431  51.4343  34.0291  39.2967
 MCJ  O15   O  O2    0  -0.452  51.7923  35.3759  41.0423
 MCJ  H9    H  HCR6  0   0.280  49.4104  42.5047  44.5535

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
 MCJ  C1   C16   aromatic  1.391  0.020  1.391
 MCJ  C1   C4    aromatic  1.403  0.020  1.403
 MCJ  N1   C19   single    1.353  0.020  1.353
 MCJ  N1   HN1   single    0.860  0.020  1.020
 MCJ  O1   C1    single    1.353  0.020  1.353
 MCJ  C3   C6    aromatic  1.403  0.020  1.403
 MCJ  N3   C21   single    1.366  0.020  1.366
 MCJ  N3   HN3   single    0.890  0.020  1.040
 MCJ  O3   C3    single    1.346  0.020  1.346
 MCJ  O3   HO3   single    0.850  0.020  0.980
 MCJ  C4   C7    aromatic  1.383  0.020  1.383
 MCJ  O4   C4    single    1.347  0.020  1.347
 MCJ  C6   O6    single    1.355  0.020  1.355
 MCJ  C6   C9    aromatic  1.381  0.020  1.381
 MCJ  O6   HO6   single    0.850  0.020  0.980
 MCJ  C7   C10   aromatic  1.391  0.020  1.391
 MCJ  C7   H7    single    0.930  0.020  1.080
 MCJ  C9   H9    single    0.930  0.020  1.080
 MCJ  O9   C21   double    1.215  0.020  1.215
 MCJ  C10  H10   single    0.930  0.020  1.080
 MCJ  O10  C25   double    1.202  0.020  1.202
 MCJ  C12  C9    aromatic  1.391  0.020  1.391
 MCJ  C12  H12   single    0.930  0.020  1.080
 MCJ  O12  C27   double    1.204  0.020  1.204
 MCJ  C13  C10   aromatic  1.380  0.020  1.380
 MCJ  C13  H13   single    0.930  0.020  1.080
 MCJ  O14  HO14  single    0.850  0.020  0.980
 MCJ  C15  C12   aromatic  1.379  0.020  1.379
 MCJ  C15  H15   single    0.930  0.020  1.080
 MCJ  O15  C25   single    1.321  0.020  1.321
 MCJ  C16  C13   aromatic  1.399  0.020  1.399
 MCJ  C18  C3    aromatic  1.396  0.020  1.396
 MCJ  C18  C15   aromatic  1.397  0.020  1.397
 MCJ  C19  O7    double    1.219  0.020  1.219
 MCJ  C19  C16   single    1.495  0.020  1.495
 MCJ  C21  C18   single    1.489  0.020  1.489
 MCJ  C22  N1    single    1.438  0.020  1.438
 MCJ  C22  H22   single    0.970  0.020  1.090
 MCJ  C24  N3    single    1.442  0.020  1.442
 MCJ  C24  H24   single    0.970  0.020  1.090
 MCJ  C25  C22   single    1.525  0.020  1.525
 MCJ  C27  O14   single    1.317  0.020  1.317
 MCJ  C27  C24   single    1.527  0.020  1.527
 MCJ  C30  O15   single    1.427  0.020  1.427
 MCJ  C30  C24   single    1.519  0.020  1.519
 MCJ  C30  H30   single    0.970  0.020  1.090
 MCJ  C30  H30A  single    0.970  0.020  1.090
 MCJ  C32  C22   single    1.512  0.020  1.512
 MCJ  C32  H32   single    0.970  0.020  1.090
 MCJ  C32  H32A  single    0.970  0.020  1.090
 MCJ  O33  C32   single    1.427  0.020  1.427
 MCJ  C34  O33   single    1.325  0.020  1.325
 MCJ  C34  O35   double    1.203  0.020  1.203
 MCJ  C36  C34   single    1.521  0.020  1.521
 MCJ  C36  N37   single    1.435  0.020  1.435
 MCJ  C36  H36   single    0.970  0.020  1.090
 MCJ  N37  HN37  single    0.890  0.020  1.040
 MCJ  C38  C36   single    1.537  0.020  1.537
 MCJ  C38  H38   single    0.970  0.020  1.090
 MCJ  C38  H38A  single    0.970  0.020  1.090
 MCJ  O39  C38   single    1.403  0.020  1.403
 MCJ  O39  HO39  single    0.850  0.020  0.980
 MCJ  C40  N37   single    1.346  0.020  1.346
 MCJ  C40  C42   single    1.494  0.020  1.494
 MCJ  O41  C40   double    1.223  0.020  1.223
 MCJ  C42  C43   aromatic  1.393  0.020  1.393
 MCJ  C43  C44   aromatic  1.401  0.020  1.401
 MCJ  C43  O48   single    1.349  0.020  1.349
 MCJ  C44  O49   single    1.354  0.020  1.354
 MCJ  C45  C44   aromatic  1.379  0.020  1.379
 MCJ  C45  H45   single    0.930  0.020  1.080
 MCJ  C46  C45   aromatic  1.392  0.020  1.392
 MCJ  C46  H46   single    0.930  0.020  1.080
 MCJ  C47  C42   aromatic  1.399  0.020  1.399
 MCJ  C47  C46   aromatic  1.380  0.020  1.380
 MCJ  C47  H47   single    0.930  0.020  1.080
 MCJ  O48  HO48  single    0.850  0.020  0.980
 MCJ  O49  HO49  single    0.850  0.020  0.980
 MCJ  O1   H28   single    0.850  0.020  0.980
 MCJ  O4   H29   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
 MCJ  C16   C1   C4   119.73  3.000
 MCJ  C4    C1   O1   120.10  3.000
 MCJ  C16   C1   O1   120.16  3.000
 MCJ  HN1   N1   C22  117.76  3.000
 MCJ  C22   N1   C19  121.70  3.000
 MCJ  HN1   N1   C19  119.14  3.000
 MCJ  H28   O1   C1   111.25  3.000
 MCJ  C18   C3   C6   119.00  3.000
 MCJ  C18   C3   O3   124.75  3.000
 MCJ  C6    C3   O3   116.23  3.000
 MCJ  HN3   N3   C24  116.78  3.000
 MCJ  C24   N3   C21  119.04  3.000
 MCJ  HN3   N3   C21  116.25  3.000
 MCJ  HO3   O3   C3   110.72  3.000
 MCJ  C7    C4   O4   124.21  3.000
 MCJ  O4    C4   C1   115.63  3.000
 MCJ  C7    C4   C1   120.16  3.000
 MCJ  H29   O4   C4   111.28  3.000
 MCJ  C9    C6   O6   123.24  3.000
 MCJ  C9    C6   C3   120.18  3.000
 MCJ  O6    C6   C3   116.57  3.000
 MCJ  HO6   O6   C6   110.04  3.000
 MCJ  H7    C7   C10  120.33  3.000
 MCJ  H7    C7   C4   119.61  3.000
 MCJ  C10   C7   C4   120.06  3.000
 MCJ  H9    C9   C12  119.98  3.000
 MCJ  C12   C9   C6   120.54  3.000
 MCJ  H9    C9   C6   119.48  3.000
 MCJ  H10   C10  C13  120.34  3.000
 MCJ  C13   C10  C7   120.00  3.000
 MCJ  H10   C10  C7   119.66  3.000
 MCJ  H12   C12  C15  120.42  3.000
 MCJ  C15   C12  C9   119.81  3.000
 MCJ  H12   C12  C9   119.78  3.000
 MCJ  H13   C13  C16  119.27  3.000
 MCJ  C16   C13  C10  120.65  3.000
 MCJ  H13   C13  C10  120.07  3.000
 MCJ  HO14  O14  C27  110.44  3.000
 MCJ  H15   C15  C18  119.33  3.000
 MCJ  C18   C15  C12  120.27  3.000
 MCJ  H15   C15  C12  120.39  3.000
 MCJ  C19   C16  C13  116.62  3.000
 MCJ  C19   C16  C1   124.00  3.000
 MCJ  C13   C16  C1   119.36  3.000
 MCJ  C21   C18  C15  118.24  3.000
 MCJ  C21   C18  C3   121.53  3.000
 MCJ  C15   C18  C3   120.17  3.000
 MCJ  C16   C19  O7   120.58  3.000
 MCJ  C16   C19  N1   116.80  3.000
 MCJ  O7    C19  N1   122.48  3.000
 MCJ  C18   C21  O9   122.59  3.000
 MCJ  C18   C21  N3   115.08  3.000
 MCJ  O9    C21  N3   122.31  3.000
 MCJ  H22   C22  C32  105.97  3.000
 MCJ  C32   C22  C25  112.38  3.000
 MCJ  H22   C22  C25  105.72  3.000
 MCJ  C32   C22  N1   113.59  3.000
 MCJ  C25   C22  N1   111.40  3.000
 MCJ  H22   C22  N1   107.18  3.000
 MCJ  H24   C24  C30  106.81  3.000
 MCJ  C30   C24  C27  108.68  3.000
 MCJ  H24   C24  C27  107.14  3.000
 MCJ  C30   C24  N3   110.94  3.000
 MCJ  C27   C24  N3   114.05  3.000
 MCJ  H24   C24  N3   108.90  3.000
 MCJ  C22   C25  O15  110.16  3.000
 MCJ  C22   C25  O10  125.28  3.000
 MCJ  O15   C25  O10  124.49  3.000
 MCJ  C24   C27  O14  113.20  3.000
 MCJ  C24   C27  O12  121.96  3.000
 MCJ  O14   C27  O12  124.81  3.000
 MCJ  H30A  C30  H30  108.56  3.000
 MCJ  H30A  C30  C24  110.50  3.000
 MCJ  H30   C30  C24  110.24  3.000
 MCJ  H30A  C30  O15  110.61  3.000
 MCJ  H30   C30  O15  111.13  3.000
 MCJ  C24   C30  O15  105.80  3.000
 MCJ  H32A  C32  H32  108.34  3.000
 MCJ  H32A  C32  O33  110.44  3.000
 MCJ  H32   C32  O33  110.72  3.000
 MCJ  O33   C32  C22  107.88  3.000
 MCJ  H32A  C32  C22  109.41  3.000
 MCJ  H32   C32  C22  110.04  3.000
 MCJ  C34   O33  C32  117.72  3.000
 MCJ  C36   C34  O35  123.53  3.000
 MCJ  C36   C34  O33  112.27  3.000
 MCJ  O35   C34  O33  124.07  3.000
 MCJ  H36   C36  C38  107.03  3.000
 MCJ  C38   C36  N37  109.36  3.000
 MCJ  H36   C36  N37  110.92  3.000
 MCJ  C38   C36  C34  109.57  3.000
 MCJ  H36   C36  C34  106.91  3.000
 MCJ  N37   C36  C34  112.87  3.000
 MCJ  HN37  N37  C40  118.99  3.000
 MCJ  C40   N37  C36  120.46  3.000
 MCJ  HN37  N37  C36  116.77  3.000
 MCJ  H38A  C38  H38  107.31  3.000
 MCJ  H38A  C38  O39  106.81  3.000
 MCJ  H38   C38  O39  112.73  3.000
 MCJ  O39   C38  C36  113.31  3.000
 MCJ  H38A  C38  C36  107.60  3.000
 MCJ  H38   C38  C36  108.77  3.000
 MCJ  HO39  O39  C38  110.18  3.000
 MCJ  C42   C40  O41  120.80  3.000
 MCJ  O41   C40  N37  121.63  3.000
 MCJ  C42   C40  N37  117.55  3.000
 MCJ  C47   C42  C43  118.68  3.000
 MCJ  C47   C42  C40  117.57  3.000
 MCJ  C43   C42  C40  123.69  3.000
 MCJ  O48   C43  C44  119.32  3.000
 MCJ  O48   C43  C42  120.69  3.000
 MCJ  C44   C43  C42  119.96  3.000
 MCJ  O49   C44  C45  125.29  3.000
 MCJ  C45   C44  C43  120.70  3.000
 MCJ  O49   C44  C43  113.97  3.000
 MCJ  H45   C45  C46  120.54  3.000
 MCJ  C46   C45  C44  119.42  3.000
 MCJ  H45   C45  C44  120.04  3.000
 MCJ  H46   C46  C47  120.20  3.000
 MCJ  C47   C46  C45  120.19  3.000
 MCJ  H46   C46  C45  119.60  3.000
 MCJ  H47   C47  C46  119.94  3.000
 MCJ  H47   C47  C42  119.04  3.000
 MCJ  C46   C47  C42  121.02  3.000
 MCJ  HO48  O48  C43  110.10  3.000
 MCJ  HO49  O49  C44  114.25  3.000
 MCJ  C30   O15  C25  120.18  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
 MCJ  CONST_01  C10   C13  C16  C1     0.00   0.0  0
 MCJ  CONST_02  C10   C7   C4   C1     0.00   0.0  0
 MCJ  CONST_03  C12   C9   C6   C3     0.00   0.0  0
 MCJ  CONST_04  C12   C15  C18  C3     0.00   0.0  0
 MCJ  CONST_05  C13   C16  C1   C4     0.00   0.0  0
 MCJ  CONST_06  C13   C10  C7   C4     0.00   0.0  0
 MCJ  CONST_07  C15   C18  C3   C6     0.00   0.0  0
 MCJ  CONST_08  C15   C12  C9   C6     0.00   0.0  0
 MCJ  CONST_09  C16   C1   C4   C7     0.00   0.0  0
 MCJ  CONST_10  C16   C13  C10  C7     0.00   0.0  0
 MCJ  CONST_11  C18   C3   C6   C9     0.00   0.0  0
 MCJ  CONST_12  C18   C15  C12  C9     0.00   0.0  0
 MCJ  CONST_13  C45   C44  C43  C42    0.00   0.0  0
 MCJ  CONST_14  C45   C46  C47  C42    0.00   0.0  0
 MCJ  CONST_15  C46   C47  C42  C43    0.00   0.0  0
 MCJ  CONST_16  C46   C45  C44  C43    0.00   0.0  0
 MCJ  CONST_17  C47   C42  C43  C44    0.00   0.0  0
 MCJ  CONST_18  C47   C46  C45  C44    0.00   0.0  0
 MCJ  CONST_19  C13   C16  C1   O1   180.00   0.0  0
 MCJ  CONST_20  C7    C4   C1   O1   180.00   0.0  0
 MCJ  CONST_21  C9    C6   C3   O3   180.00   0.0  0
 MCJ  CONST_22  C15   C18  C3   O3   180.00   0.0  0
 MCJ  CONST_23  C19   C16  C1   C4   180.00   0.0  0
 MCJ  CONST_24  C16   C1   C4   O4   180.00   0.0  0
 MCJ  CONST_25  C10   C7   C4   O4   180.00   0.0  0
 MCJ  CONST_26  C21   C18  C3   C6   180.00   0.0  0
 MCJ  CONST_27  C18   C3   C6   O6   180.00   0.0  0
 MCJ  CONST_28  C12   C9   C6   O6   180.00   0.0  0
 MCJ  CONST_29  C19   C16  C13  C10  180.00   0.0  0
 MCJ  CONST_30  C21   C18  C15  C12  180.00   0.0  0
 MCJ  CONST_31  C44   C43  C42  C40  180.00   0.0  0
 MCJ  CONST_32  C46   C47  C42  C40  180.00   0.0  0
 MCJ  CONST_33  O49   C44  C43  C42  180.00   0.0  0
 MCJ  CONST_34  O48   C43  C44  C45  180.00   0.0  0
 MCJ  CONST_35  O49   C44  C45  C46  180.00   0.0  0
 MCJ  CONST_36  O48   C43  C42  C47  180.00   0.0  0
 MCJ  CONST_37  H13   C13  C16  C1   180.00   0.0  0
 MCJ  CONST_38  H7    C7   C4   C1   180.00   0.0  0
 MCJ  CONST_39  H9    C9   C6   C3   180.00   0.0  0
 MCJ  CONST_40  H15   C15  C18  C3   180.00   0.0  0
 MCJ  CONST_41  H10   C10  C7   C4   180.00   0.0  0
 MCJ  CONST_42  H12   C12  C9   C6   180.00   0.0  0
 MCJ  CONST_43  H46   C46  C47  C42  180.00   0.0  0
 MCJ  CONST_44  H47   C47  C42  C43  180.00   0.0  0
 MCJ  CONST_45  H45   C45  C44  C43  180.00   0.0  0
 MCJ  CONST_46  C22   N1   C19  C16  180.00   0.0  0
 MCJ  CONST_47  C24   N3   C21  C18  180.00   0.0  0
 MCJ  CONST_48  C42   C40  N37  C36  180.00   0.0  0
 MCJ  CONST_49  HN1   N1   C19  C16    0.00   0.0  0
 MCJ  CONST_51  HN37  N37  C40  C42    0.00   0.0  0
 MCJ  CONST_52  C22   N1   C19  O7     0.00   0.0  0
 MCJ  CONST_53  C24   N3   C21  O9     0.00   0.0  0
 MCJ  CONST_54  O41   C40  N37  C36    0.00   0.0  0
 MCJ  CONST_55  HO14  O14  C27  O12    0.00   0.0  0
 MCJ  Var_01    N1    C19  C16  C1   -42.88  30.0  2
 MCJ  Var_02    N3    C21  C18  C3   -44.81  30.0  2
 MCJ  Var_03    C43   C42  C40  N37  -29.70  30.0  2
 MCJ  Var_04    O35   C34  O33  C32    3.36  30.0  2
 MCJ  Var_05    H30   C30  O15  C25  -47.56  30.0  2
 MCJ  Var_06    H32   C32  O33  C34   50.96  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
 MCJ  chir_01  C22  N1   C25  C32  positiv
 MCJ  chir_02  C24  N3   C30  C27  positiv
 MCJ  chir_03  C36  C34  N37  C38  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
 MCJ  plan-1  C1    0.020
 MCJ  plan-1  O1    0.020
 MCJ  plan-1  C4    0.020
 MCJ  plan-1  O4    0.020
 MCJ  plan-1  C7    0.020
 MCJ  plan-1  C10   0.020
 MCJ  plan-1  C13   0.020
 MCJ  plan-1  C16   0.020
 MCJ  plan-1  C19   0.020
 MCJ  plan-1  H7    0.020
 MCJ  plan-1  H10   0.020
 MCJ  plan-1  H13   0.020
 MCJ  plan-2  O12   0.020
 MCJ  plan-2  O14   0.020
 MCJ  plan-2  C24   0.020
 MCJ  plan-2  C27   0.020
 MCJ  plan-2  HO14  0.020
 MCJ  plan-3  C22   0.020
 MCJ  plan-3  C25   0.020
 MCJ  plan-3  O10   0.020
 MCJ  plan-3  O15   0.020
 MCJ  plan-4  O33   0.020
 MCJ  plan-4  C34   0.020
 MCJ  plan-4  O35   0.020
 MCJ  plan-4  C36   0.020
 MCJ  plan-5  C3    0.020
 MCJ  plan-5  O3    0.020
 MCJ  plan-5  C6    0.020
 MCJ  plan-5  O6    0.020
 MCJ  plan-5  C9    0.020
 MCJ  plan-5  C12   0.020
 MCJ  plan-5  C15   0.020
 MCJ  plan-5  C18   0.020
 MCJ  plan-5  C21   0.020
 MCJ  plan-5  H12   0.020
 MCJ  plan-5  H15   0.020
 MCJ  plan-5  H9    0.020
 MCJ  plan-6  C40   0.020
 MCJ  plan-6  C42   0.020
 MCJ  plan-6  C43   0.020
 MCJ  plan-6  C44   0.020
 MCJ  plan-6  C45   0.020
 MCJ  plan-6  C46   0.020
 MCJ  plan-6  C47   0.020
 MCJ  plan-6  O48   0.020
 MCJ  plan-6  O49   0.020
 MCJ  plan-6  H45   0.020
 MCJ  plan-6  H46   0.020
 MCJ  plan-6  H47   0.020
 MCJ  plan-7  N1    0.020
 MCJ  plan-7  O7    0.020
 MCJ  plan-7  C16   0.020
 MCJ  plan-7  C19   0.020
 MCJ  plan-7  C22   0.020
 MCJ  plan-7  HN1   0.020
 MCJ  plan-8  N3    0.020
 MCJ  plan-8  O9    0.020
 MCJ  plan-8  C18   0.020
 MCJ  plan-8  C21   0.020
 MCJ  plan-8  C24   0.020
 MCJ  plan-8  HN3   0.020
 MCJ  plan-9  C36   0.020
 MCJ  plan-9  N37   0.020
 MCJ  plan-9  C40   0.020
 MCJ  plan-9  O41   0.020
 MCJ  plan-9  C42   0.020
 MCJ  plan-9  HN37  0.020

