# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 03:34:45 2020
#   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  77  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 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   0.254   1.0771   6.8151   0.2656
 MCJ  N1    N  NH1    0  -0.660   0.1548   3.3477  -0.5051
 MCJ  O1    O  OH1    0  -0.644   0.2156   7.1340   1.2367
 MCJ  C3    C  C      0   0.252  -3.3762  -4.4876   0.6044
 MCJ  N3    N  NH1    0  -0.646  -3.7291  -0.8366   0.7752
 MCJ  O3    O  OH1    0  -0.651  -4.5406  -4.9093   1.1081
 MCJ  C4    C  CR6    0   0.311   1.9353   7.8435  -0.1643
 MCJ  O4    O  OH1    0  -0.632   1.8648   9.0707   0.3861
 MCJ  C6    C  C      0   0.308  -2.4656  -5.4858   0.2114
 MCJ  O6    O  OH1    0  -0.634  -2.7802  -6.7897   0.3486
 MCJ  C7    C  CR16   0  -0.342   2.8646   7.5919  -1.1533
 MCJ  O7    O  O      0  -0.533  -0.4896   4.7009   1.1545
 MCJ  C9    C  C1     0  -0.346  -1.2392  -5.1316  -0.3139
 MCJ  O9    O  O      0  -0.548  -5.0956  -2.4909   1.4422
 MCJ  C10   C  CR16   0  -0.258   2.9589   6.3246  -1.7263
 MCJ  C12   C  C1     0  -0.253  -0.9032  -3.7866  -0.4593
 MCJ  O12   O  O      0  -0.578  -3.2687  -0.5784   3.4166
 MCJ  C13   C  CR16   0  -0.319   2.1163   5.3144  -1.3192
 MCJ  O14   O  OC    -1  -0.606  -4.6150   1.1953   3.6175
 MCJ  C15   C  C1     0  -0.338  -1.7879  -2.8041  -0.0746
 MCJ  C16   C  CR6    0  -0.161   1.1556   5.5477  -0.3249
 MCJ  C18   C  C      0  -0.177  -3.0379  -3.1358   0.4646
 MCJ  C19   C  C      0   0.644   0.2212   4.5075   0.1591
 MCJ  C21   C  C      0   0.645  -4.0209  -2.1268   0.9374
 MCJ  C22   C  CH1    0  -0.299  -0.6261   2.2389  -0.0323
 MCJ  C24   C  CH1    0  -0.265  -4.4287   0.2170   1.4756
 MCJ  C25   C  C      0   0.635  -2.1091   2.5701   0.0554
 MCJ  C27   C  C      0   0.432  -4.0582   0.2754   2.9910
 MCJ  C30   C  CH2    0  -0.197  -4.1420   1.5401   0.7944
 MCJ  C32   C  CH2    0  -0.194  -0.0371   1.6100   1.2378
 MCJ  O33   O  O2     0  -0.452   1.3302   1.2708   0.9961
 MCJ  C34   C  C      0   0.625   1.5673   0.2211   0.2226
 MCJ  O35   O  O      0  -0.418   0.7225  -0.5371  -0.1712
 MCJ  C36   C  CH1    0  -0.246   3.0424   0.1217  -0.1492
 MCJ  N37   N  NH1    0  -0.652   3.2471  -1.0488  -0.9603
 MCJ  C38   C  CH2    0  -0.192   3.4693   1.3746  -0.9053
 MCJ  O39   O  OH1    0  -0.669   2.5695   1.5716  -1.9763
 MCJ  C40   C  C      0   0.643   3.1134  -2.2780  -0.4392
 MCJ  O41   O  O      0  -0.530   3.0548  -2.4455   0.7856
 MCJ  C42   C  CR6    0  -0.172   3.0243  -3.4280  -1.3668
 MCJ  C43   C  CR6    0   0.249   2.6660  -4.6695  -0.8259
 MCJ  C44   C  CR6    0   0.308   2.4825  -5.7755  -1.6739
 MCJ  C45   C  CR16   0  -0.338   2.6890  -5.6419  -3.0318
 MCJ  C46   C  CR16   0  -0.258   3.0752  -4.4141  -3.5676
 MCJ  C47   C  CR16   0  -0.330   3.2368  -3.3190  -2.7480
 MCJ  O48   O  OH1    0  -0.644   2.4544  -4.8838   0.4766
 MCJ  O49   O  OH1    0  -0.636   2.0937  -6.9653  -1.1717
 MCJ  HN1   H  HNH1   0   0.420   0.7341   3.1832  -1.3118
 MCJ  HN3   H  HNH1   0   0.397  -2.7976  -0.6065   0.4738
 MCJ  HO3   H  HOH1   0   0.482  -5.0402  -4.0852   1.3628
 MCJ  HO6   H  HOH1   0   0.473  -3.6468  -6.8797   0.7639
 MCJ  H7    H  HCR6   0   0.274   3.5260   8.3877  -1.4728
 MCJ  H10   H  HCR6   0   0.264   3.7016   6.1383  -2.4893
 MCJ  H13   H  HCR6   0   0.229   2.2319   4.3370  -1.7684
 MCJ  H15   H  H      0   0.243  -1.4802  -1.7759  -0.1983
 MCJ  H22   H  HCH1   0   0.337  -0.5870   1.4894  -0.8295
 MCJ  H24   H  HCH1   0   0.281  -5.5050   0.0473   1.3923
 MCJ  H30   H  HCH2   0   0.262  -4.6356   2.3539   1.3229
 MCJ  H30A  H  HCH2   0   0.260  -4.4731   1.5353  -0.2455
 MCJ  H32   H  HCH2   0   0.286  -0.0205   2.3173   2.0629
 MCJ  H32A  H  HCH2   0   0.266  -0.5972   0.7303   1.5504
 MCJ  H36   H  HCH1   0   0.321   3.6420   0.0609   0.7622
 MCJ  HN37  H  HNH1   0   0.414   3.0999  -0.9271  -1.9504
 MCJ  H38   H  HCH2   0   0.239   3.4693   2.2250  -0.2179
 MCJ  H38A  H  HCH2   0   0.260   4.4957   1.2356  -1.2549
 MCJ  HO39  H  HOH1   0   0.476   3.0283   2.0085  -2.6997
 MCJ  H45   H  HCR6   0   0.274   2.5515  -6.5014  -3.6759
 MCJ  H46   H  HCR6   0   0.264   3.2442  -4.3249  -4.6316
 MCJ  H47   H  HCR6   0   0.258   3.5476  -2.3819  -3.1903
 MCJ  HO48  H  HOH1   0   0.484   2.6509  -4.0316   0.9403
 MCJ  HO49  H  HOH1   0   0.474   2.0537  -6.9239  -0.2082
 MCJ  H28   H  HOH1   0   0.485  -0.2698   6.3047   1.4722
 MCJ  H29   H  HOH1   0   0.475   1.1758   9.0969   1.0613
 MCJ  O10   O  O      0  -0.423  -2.6602   3.4217  -0.5833
 MCJ  O15   O  O2     0  -0.473  -2.7145   1.7003   0.8447
 MCJ  H9    H  H      0   0.258  -0.5417  -5.9093  -0.6018
 MCJ  H12   H  H      0   0.251   0.0557  -3.5090  -0.8743

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  1.400  0.020  1.400
 MCJ  C1   C4    aromatic  1.407  0.020  1.407
 MCJ  N1   C19   single    1.338  0.020  1.338
 MCJ  N1   HN1   single    0.860  0.020  1.020
 MCJ  O1   C1    single    1.337  0.020  1.337
 MCJ  C3   C6    aromatic  1.407  0.020  1.407
 MCJ  N3   C21   single    1.333  0.020  1.333
 MCJ  N3   HN3   single    0.890  0.020  1.040
 MCJ  O3   C3    single    1.337  0.020  1.337
 MCJ  O3   HO3   single    0.850  0.020  0.980
 MCJ  C4   C7    aromatic  1.380  0.020  1.380
 MCJ  O4   C4    single    1.347  0.020  1.347
 MCJ  C6   O6    single    1.348  0.020  1.348
 MCJ  C6   C9    aromatic  1.380  0.020  1.380
 MCJ  O6   HO6   single    0.850  0.020  0.980
 MCJ  C7   C10   aromatic  1.394  0.020  1.394
 MCJ  C7   H7    single    0.930  0.020  1.080
 MCJ  C9   H9    single    0.930  0.020  1.080
 MCJ  O9   C21   double    1.242  0.020  1.242
 MCJ  C10  H10   single    0.930  0.020  1.080
 MCJ  O10  C25   double    1.199  0.020  1.199
 MCJ  C12  C9    aromatic  1.394  0.020  1.394
 MCJ  C12  H12   single    0.930  0.020  1.080
 MCJ  O12  C27   deloc     1.238  0.020  1.238
 MCJ  C13  C10   aromatic  1.377  0.020  1.377
 MCJ  C13  H13   single    0.930  0.020  1.080
 MCJ  C15  C12   aromatic  1.377  0.020  1.377
 MCJ  C15  H15   single    0.930  0.020  1.080
 MCJ  O15  C25   single    1.321  0.020  1.321
 MCJ  C16  C13   aromatic  1.402  0.020  1.402
 MCJ  C18  C3    aromatic  1.400  0.020  1.400
 MCJ  C18  C15   aromatic  1.401  0.020  1.401
 MCJ  C19  O7    double    1.238  0.020  1.238
 MCJ  C19  C16   single    1.480  0.020  1.480
 MCJ  C21  C18   single    1.486  0.020  1.486
 MCJ  C22  N1    single    1.436  0.020  1.436
 MCJ  C22  H22   single    0.970  0.020  1.090
 MCJ  C24  N3    single    1.446  0.020  1.446
 MCJ  C24  H24   single    0.970  0.020  1.090
 MCJ  C25  C22   single    1.522  0.020  1.522
 MCJ  C27  O14   deloc     1.244  0.020  1.244
 MCJ  C27  C24   single    1.561  0.020  1.561
 MCJ  C30  O15   single    1.437  0.020  1.437
 MCJ  C30  C24   single    1.516  0.020  1.516
 MCJ  C30  H30   single    0.970  0.020  1.090
 MCJ  C30  H30A  single    0.970  0.020  1.090
 MCJ  C32  C22   single    1.535  0.020  1.535
 MCJ  C32  H32   single    0.970  0.020  1.090
 MCJ  C32  H32A  single    0.970  0.020  1.090
 MCJ  O33  C32   single    1.429  0.020  1.429
 MCJ  C34  O33   single    1.325  0.020  1.325
 MCJ  C34  O35   double    1.201  0.020  1.201
 MCJ  C36  C34   single    1.525  0.020  1.525
 MCJ  C36  N37   single    1.439  0.020  1.439
 MCJ  C36  H36   single    0.970  0.020  1.090
 MCJ  N37  HN37  single    0.890  0.020  1.040
 MCJ  C38  C36   single    1.524  0.020  1.524
 MCJ  C38  H38   single    0.970  0.020  1.090
 MCJ  C38  H38A  single    0.970  0.020  1.090
 MCJ  O39  C38   single    1.413  0.020  1.413
 MCJ  O39  HO39  single    0.850  0.020  0.980
 MCJ  C40  N37   single    1.342  0.020  1.342
 MCJ  C40  C42   single    1.480  0.020  1.480
 MCJ  O41  C40   double    1.238  0.020  1.238
 MCJ  C42  C43   aromatic  1.401  0.020  1.401
 MCJ  C43  C44   aromatic  1.406  0.020  1.406
 MCJ  C43  O48   single    1.337  0.020  1.337
 MCJ  C44  O49   single    1.349  0.020  1.349
 MCJ  C45  C44   aromatic  1.380  0.020  1.380
 MCJ  C45  H45   single    0.930  0.020  1.080
 MCJ  C46  C45   aromatic  1.394  0.020  1.394
 MCJ  C46  H46   single    0.930  0.020  1.080
 MCJ  C47  C42   aromatic  1.402  0.020  1.402
 MCJ  C47  C46   aromatic  1.377  0.020  1.377
 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   119.91  3.000
 MCJ  C4    C1   O1   116.15  3.000
 MCJ  C16   C1   O1   123.94  3.000
 MCJ  HN1   N1   C22  116.78  3.000
 MCJ  C22   N1   C19  122.19  3.000
 MCJ  HN1   N1   C19  120.71  3.000
 MCJ  H28   O1   C1   106.81  3.000
 MCJ  C18   C3   C6   120.03  3.000
 MCJ  C18   C3   O3   123.54  3.000
 MCJ  C6    C3   O3   116.43  3.000
 MCJ  HN3   N3   C24  115.26  3.000
 MCJ  C24   N3   C21  122.72  3.000
 MCJ  HN3   N3   C21  117.44  3.000
 MCJ  HO3   O3   C3   105.78  3.000
 MCJ  C7    C4   O4   119.61  3.000
 MCJ  O4    C4   C1   120.62  3.000
 MCJ  C7    C4   C1   119.77  3.000
 MCJ  H29   O4   C4   110.37  3.000
 MCJ  C9    C6   O6   119.62  3.000
 MCJ  C9    C6   C3   119.95  3.000
 MCJ  O6    C6   C3   120.44  3.000
 MCJ  HO6   O6   C6   110.09  3.000
 MCJ  H7    C7   C10  120.36  3.000
 MCJ  H7    C7   C4   119.25  3.000
 MCJ  C10   C7   C4   120.38  3.000
 MCJ  H9    C9   C12  120.64  3.000
 MCJ  C12   C9   C6   120.09  3.000
 MCJ  H9    C9   C6   119.26  3.000
 MCJ  H10   C10  C13  120.18  3.000
 MCJ  C13   C10  C7   120.27  3.000
 MCJ  H10   C10  C7   119.55  3.000
 MCJ  H12   C12  C15  119.60  3.000
 MCJ  C15   C12  C9   120.30  3.000
 MCJ  H12   C12  C9   120.10  3.000
 MCJ  H13   C13  C16  121.20  3.000
 MCJ  C16   C13  C10  120.45  3.000
 MCJ  H13   C13  C10  118.34  3.000
 MCJ  H15   C15  C18  121.56  3.000
 MCJ  C18   C15  C12  120.78  3.000
 MCJ  H15   C15  C12  117.65  3.000
 MCJ  C19   C16  C13  123.20  3.000
 MCJ  C19   C16  C1   117.58  3.000
 MCJ  C13   C16  C1   119.21  3.000
 MCJ  C21   C18  C15  123.49  3.000
 MCJ  C21   C18  C3   117.64  3.000
 MCJ  C15   C18  C3   118.85  3.000
 MCJ  C16   C19  O7   121.04  3.000
 MCJ  C16   C19  N1   118.57  3.000
 MCJ  O7    C19  N1   120.39  3.000
 MCJ  C18   C21  O9   120.18  3.000
 MCJ  C18   C21  N3   118.28  3.000
 MCJ  O9    C21  N3   121.52  3.000
 MCJ  H22   C22  C32  107.96  3.000
 MCJ  C32   C22  C25  114.54  3.000
 MCJ  H22   C22  C25  103.04  3.000
 MCJ  C32   C22  N1   112.34  3.000
 MCJ  C25   C22  N1   112.38  3.000
 MCJ  H22   C22  N1   105.63  3.000
 MCJ  H24   C24  C30  106.72  3.000
 MCJ  C30   C24  C27  111.02  3.000
 MCJ  H24   C24  C27  108.27  3.000
 MCJ  C30   C24  N3   109.08  3.000
 MCJ  C27   C24  N3   112.50  3.000
 MCJ  H24   C24  N3   109.06  3.000
 MCJ  C22   C25  O15  109.73  3.000
 MCJ  C22   C25  O10  124.88  3.000
 MCJ  O15   C25  O10  125.12  3.000
 MCJ  C24   C27  O14  114.21  3.000
 MCJ  C24   C27  O12  117.33  3.000
 MCJ  O14   C27  O12  128.46  3.000
 MCJ  H30A  C30  H30  109.16  3.000
 MCJ  H30A  C30  C24  111.53  3.000
 MCJ  H30   C30  C24  110.40  3.000
 MCJ  H30A  C30  O15  109.58  3.000
 MCJ  H30   C30  O15  110.49  3.000
 MCJ  C24   C30  O15  105.63  3.000
 MCJ  H32A  C32  H32  108.41  3.000
 MCJ  H32A  C32  O33  110.42  3.000
 MCJ  H32   C32  O33  105.56  3.000
 MCJ  O33   C32  C22  108.93  3.000
 MCJ  H32A  C32  C22  111.79  3.000
 MCJ  H32   C32  C22  111.56  3.000
 MCJ  C34   O33  C32  117.24  3.000
 MCJ  C36   C34  O35  124.00  3.000
 MCJ  C36   C34  O33  111.54  3.000
 MCJ  O35   C34  O33  124.43  3.000
 MCJ  H36   C36  C38  107.81  3.000
 MCJ  C38   C36  N37  110.44  3.000
 MCJ  H36   C36  N37  110.30  3.000
 MCJ  C38   C36  C34  109.77  3.000
 MCJ  H36   C36  C34  109.34  3.000
 MCJ  N37   C36  C34  109.16  3.000
 MCJ  HN37  N37  C40  118.52  3.000
 MCJ  C40   N37  C36  120.81  3.000
 MCJ  HN37  N37  C36  115.76  3.000
 MCJ  H38A  C38  H38  107.46  3.000
 MCJ  H38A  C38  O39  111.92  3.000
 MCJ  H38   C38  O39  111.60  3.000
 MCJ  O39   C38  C36  108.20  3.000
 MCJ  H38A  C38  C36  108.48  3.000
 MCJ  H38   C38  C36  109.11  3.000
 MCJ  HO39  O39  C38  109.26  3.000
 MCJ  C42   C40  O41  120.81  3.000
 MCJ  O41   C40  N37  120.87  3.000
 MCJ  C42   C40  N37  118.32  3.000
 MCJ  C47   C42  C43  119.22  3.000
 MCJ  C47   C42  C40  123.23  3.000
 MCJ  C43   C42  C40  117.51  3.000
 MCJ  O48   C43  C44  116.17  3.000
 MCJ  O48   C43  C42  123.97  3.000
 MCJ  C44   C43  C42  119.85  3.000
 MCJ  O49   C44  C45  119.67  3.000
 MCJ  C45   C44  C43  119.86  3.000
 MCJ  O49   C44  C43  120.46  3.000
 MCJ  H45   C45  C46  120.37  3.000
 MCJ  C46   C45  C44  120.32  3.000
 MCJ  H45   C45  C44  119.30  3.000
 MCJ  H46   C46  C47  120.12  3.000
 MCJ  C47   C46  C45  120.27  3.000
 MCJ  H46   C46  C45  119.62  3.000
 MCJ  H47   C47  C46  118.63  3.000
 MCJ  H47   C47  C42  120.91  3.000
 MCJ  C46   C47  C42  120.45  3.000
 MCJ  HO48  O48  C43  106.68  3.000
 MCJ  HO49  O49  C44  110.23  3.000
 MCJ  C30   O15  C25  120.49  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_48  C42   C40  N37  C36   180.00   0.0  0
 MCJ  CONST_49  HN1   N1   C19  C16     0.00   0.0  0
 MCJ  CONST_50  HN3   N3   C21  C18     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_54  O41   C40  N37  C36     0.00   0.0  0
 MCJ  Var_01    N1    C19  C16  C1    171.31  30.0  2
 MCJ  Var_02    N3    C21  C18  C3   -178.09  30.0  2
 MCJ  Var_03    C43   C42  C40  N37  -169.72  30.0  2
 MCJ  Var_04    O35   C34  O33  C32    -7.99  30.0  1
 MCJ  Var_05    H30   C30  O15  C25   -77.70  30.0  1
 MCJ  Var_06    H32   C32  O33  C34   166.55  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-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  H15   0.020
 MCJ  plan-5  H9    0.020
 MCJ  plan-5  H12   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

