# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 00:18:07 2021
#   Inital geometry file: a 186 line input string
#   Ligand name: N-[8-(cyclohexyloxy)-1-oxo-2-phenyl-1H-pyrido[2,1-b][1,3]benzothiazole-4-carbonyl]-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C2=C3Sc4ccc(OC5CCCCC5)cc4N3C(=O)C(=C2)c6ccccc6
#
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
 6CJ  6CJ  N-[8-(cyclohexyloxy)-1-oxo-2-phenyl-1H-pyrido[2,1-b][1,3]benzothiazole-4-carbonyl]-L-tyrosine  ligand  72  42  .  2021-08-05  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6CJ
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
 6CJ  O3   O  O2    0  -0.485  -33.0727  -60.7851  -11.6503
 6CJ  C4   C  CR56  0   0.225  -32.0048  -66.5089  -12.9771
 6CJ  C5   C  CR56  0  -0.349  -33.6440  -64.7066  -12.7044
 6CJ  C6   C  CR16  0  -0.261  -34.7203  -63.8376  -12.5942
 6CJ  N1   N  N     0  -0.702  -31.4216  -65.3216  -12.6240
 6CJ  C7   C  CR16  0  -0.356  -34.4882  -62.5302  -12.2268
 6CJ  C8   C  CR6   0   0.437  -33.1842  -62.0814  -11.9766
 6CJ  C9   C  CH1   0  -0.013  -31.8199  -60.2342  -11.2308
 6CJ  C10  C  CH2   0  -0.444  -31.9724  -58.7218  -11.3052
 6CJ  C11  C  CH2   0  -0.435  -32.9572  -58.1805  -10.2731
 6CJ  C12  C  CH2   0  -0.434  -32.5709  -58.6216   -8.8646
 6CJ  C13  C  CH2   0  -0.429  -32.4483  -60.1397   -8.7779
 6CJ  C14  C  CH2   0  -0.473  -31.4675  -60.6804   -9.8143
 6CJ  C15  C  CR16  0  -0.448  -32.1023  -62.9502  -12.0888
 6CJ  C17  C  CR6   0   0.567  -30.0265  -65.1797  -12.4289
 6CJ  C16  C  CR56  0   0.563  -32.3494  -64.2711  -12.4553
 6CJ  S    S  S2    0   0.315  -33.7164  -66.3875  -13.1530
 6CJ  C18  C  CR6   0  -0.192  -29.2476  -66.3669  -12.6754
 6CJ  C20  C  CR6   0   0.103  -27.7821  -66.3153  -12.5157
 6CJ  C25  C  CR16  0  -0.309  -27.1338  -67.3306  -11.8105
 6CJ  C24  C  CR16  0  -0.240  -25.7512  -67.3468  -11.6932
 6CJ  C23  C  CR16  0  -0.264  -24.9929  -66.3401  -12.2740
 6CJ  C22  C  CR16  0  -0.242  -25.6281  -65.3215  -12.9740
 6CJ  C21  C  CR16  0  -0.289  -27.0097  -65.3056  -13.0929
 6CJ  C19  C  CR16  0  -0.161  -29.8642  -67.5326  -13.0166
 6CJ  C3   C  CR6   0  -0.195  -31.2596  -67.6517  -13.1550
 6CJ  C2   C  C     0   0.569  -31.9585  -68.9022  -13.4858
 6CJ  O2   O  O     0  -0.485  -33.1539  -68.8992  -13.7623
 6CJ  N    N  NH1   0  -0.671  -31.2219  -70.0300  -13.4716
 6CJ  C1   C  CH1   0  -0.197  -31.7897  -71.3271  -13.7087
 6CJ  C    C  C     0   0.550  -32.6402  -71.8453  -12.5574
 6CJ  O1   O  OH1   0  -0.576  -32.4913  -71.1605  -11.4390
 6CJ  O    O  O     0  -0.443  -33.3563  -72.8086  -12.6717
 6CJ  C26  C  CH2   0  -0.537  -30.6676  -72.3340  -14.0383
 6CJ  C27  C  CR6   0   0.075  -29.5851  -72.3863  -12.9954
 6CJ  C32  C  CR16  0  -0.326  -28.4429  -71.5933  -13.1098
 6CJ  C31  C  CR16  0  -0.320  -27.4622  -71.5828  -12.1301
 6CJ  C30  C  CR6   0   0.348  -27.6012  -72.3891  -11.0035
 6CJ  C29  C  CR16  0  -0.368  -28.7257  -73.2026  -10.8816
 6CJ  C28  C  CR16  0  -0.281  -29.7007  -73.1934  -11.8664
 6CJ  H2   H  HCR6  0   0.275  -35.3144  -61.8380  -12.1309
 6CJ  H3   H  HCH1  0   0.248  -31.0342  -60.5395  -11.9315
 6CJ  H4   H  HOH1  0   0.475  -26.8284  -72.9533   -9.3502
 6CJ  H5   H  HCH2  0   0.242  -32.2608  -58.4291  -12.3176
 6CJ  H6   H  HCH2  0   0.230  -30.9838  -58.2888  -11.1257
 6CJ  H7   H  HCH2  0   0.231  -32.9869  -57.0904  -10.3358
 6CJ  H8   H  HCH2  0   0.218  -33.9676  -58.5308  -10.5027
 6CJ  H9   H  HCH2  0   0.210  -31.6138  -58.1632   -8.5921
 6CJ  H10  H  HCH2  0   0.229  -33.3053  -58.2611   -8.1404
 6CJ  H11  H  HCH2  0   0.232  -32.1219  -60.4383   -7.7794
 6CJ  H12  H  HCH2  0   0.218  -33.4332  -60.5922   -8.9270
 6CJ  H13  H  HCH2  0   0.247  -31.4079  -61.7697   -9.7502
 6CJ  H14  H  HCH2  0   0.235  -30.4608  -60.3098   -9.5981
 6CJ  H15  H  HCR6  0   0.314  -31.0974  -62.6221  -11.8986
 6CJ  H16  H  HCR6  0   0.252  -27.7185  -68.1084  -11.3343
 6CJ  H17  H  HCR6  0   0.258  -25.2685  -68.1422  -11.1402
 6CJ  H18  H  HCR6  0   0.258  -23.9147  -66.3474  -12.1814
 6CJ  H19  H  HCR6  0   0.258  -25.0442  -64.5355  -13.4351
 6CJ  H20  H  HCR6  0   0.252  -27.4836  -64.5135  -13.6561
 6CJ  H21  H  HCR6  0   0.253  -29.2308  -68.3884  -13.2160
 6CJ  H23  H  HNH1  0   0.414  -30.3264  -70.0159  -13.0089
 6CJ  H24  H  HCH1  0   0.312  -32.4488  -71.2787  -14.5780
 6CJ  H25  H  HOH1  0   0.486  -33.0424  -71.5434  -10.7389
 6CJ  H26  H  HCH2  0   0.282  -30.2466  -72.0424  -15.0017
 6CJ  H27  H  HCH2  0   0.280  -31.1222  -73.3152  -14.1792
 6CJ  H28  H  HCR6  0   0.271  -28.3053  -70.9755  -13.9909
 6CJ  H29  H  HCR6  0   0.263  -26.5838  -70.9590  -12.2423
 6CJ  H30  H  HCR6  0   0.274  -28.8413  -73.8490  -10.0190
 6CJ  H31  H  HCR6  0   0.256  -30.5614  -73.8421  -11.7520
 6CJ  H1   H  HCR6  0   0.282  -35.7278  -64.1801  -12.7879
 6CJ  O4   O  O     0  -0.452  -29.5669  -64.1097  -12.0726
 6CJ  O5   O  OH1   0  -0.629  -26.6257  -72.3524  -10.0758

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
 6CJ  C31  C32  aromatic  1.386  0.020  1.386
 6CJ  C31  C30  aromatic  1.392  0.020  1.392
 6CJ  C32  C27  aromatic  1.395  0.020  1.395
 6CJ  O5   C30  single    1.347  0.020  1.347
 6CJ  C30  C29  aromatic  1.393  0.020  1.393
 6CJ  O    C    double    1.206  0.020  1.206
 6CJ  C11  C10  single    1.526  0.020  1.526
 6CJ  C11  C12  single    1.526  0.020  1.526
 6CJ  C10  C9   single    1.522  0.020  1.522
 6CJ  C27  C26  single    1.504  0.020  1.504
 6CJ  C27  C28  aromatic  1.393  0.020  1.393
 6CJ  C29  C28  aromatic  1.386  0.020  1.386
 6CJ  C26  C1   single    1.543  0.020  1.543
 6CJ  C    C1   single    1.522  0.020  1.522
 6CJ  C    O1   single    1.320  0.020  1.320
 6CJ  C7   C6   aromatic  1.378  0.020  1.378
 6CJ  C7   C8   aromatic  1.402  0.020  1.402
 6CJ  C6   C5   aromatic  1.388  0.020  1.388
 6CJ  O3   C9   single    1.431  0.020  1.431
 6CJ  O3   C8   single    1.341  0.020  1.341
 6CJ  C9   C14  single    1.526  0.020  1.526
 6CJ  C12  C13  single    1.525  0.020  1.525
 6CJ  C1   N    single    1.436  0.020  1.436
 6CJ  C8   C15  aromatic  1.392  0.020  1.392
 6CJ  C5   S    single    1.741  0.020  1.741
 6CJ  C5   C16  aromatic  1.388  0.020  1.388
 6CJ  S    C4   single    1.725  0.020  1.725
 6CJ  C15  C16  aromatic  1.393  0.020  1.393
 6CJ  C16  N1   single    1.412  0.020  1.412
 6CJ  C13  C14  single    1.526  0.020  1.526
 6CJ  N    C2   single    1.347  0.020  1.347
 6CJ  C4   N1   single    1.369  0.020  1.369
 6CJ  C4   C3   double    1.376  0.020  1.376
 6CJ  N1   C17  single    1.416  0.020  1.416
 6CJ  C2   C3   single    1.470  0.020  1.470
 6CJ  C2   O2   double    1.227  0.020  1.227
 6CJ  C3   C19  single    1.407  0.020  1.407
 6CJ  O4   C17  double    1.218  0.020  1.218
 6CJ  C17  C18  single    1.441  0.020  1.441
 6CJ  C19  C18  double    1.362  0.020  1.362
 6CJ  C18  C20  single    1.475  0.020  1.475
 6CJ  C21  C20  aromatic  1.396  0.020  1.396
 6CJ  C21  C22  aromatic  1.387  0.020  1.387
 6CJ  C20  C25  aromatic  1.396  0.020  1.396
 6CJ  C22  C23  aromatic  1.390  0.020  1.390
 6CJ  C25  C24  aromatic  1.388  0.020  1.388
 6CJ  C23  C24  aromatic  1.388  0.020  1.388
 6CJ  C6   H1   single    0.930  0.020  1.080
 6CJ  C7   H2   single    0.930  0.020  1.080
 6CJ  C9   H3   single    0.970  0.020  1.090
 6CJ  O5   H4   single    0.850  0.020  0.980
 6CJ  C10  H5   single    0.970  0.020  1.090
 6CJ  C10  H6   single    0.970  0.020  1.090
 6CJ  C11  H7   single    0.970  0.020  1.090
 6CJ  C11  H8   single    0.970  0.020  1.090
 6CJ  C12  H9   single    0.970  0.020  1.090
 6CJ  C12  H10  single    0.970  0.020  1.090
 6CJ  C13  H11  single    0.970  0.020  1.090
 6CJ  C13  H12  single    0.970  0.020  1.090
 6CJ  C14  H13  single    0.970  0.020  1.090
 6CJ  C14  H14  single    0.970  0.020  1.090
 6CJ  C15  H15  single    0.930  0.020  1.080
 6CJ  C25  H16  single    0.930  0.020  1.080
 6CJ  C24  H17  single    0.930  0.020  1.080
 6CJ  C23  H18  single    0.930  0.020  1.080
 6CJ  C22  H19  single    0.930  0.020  1.080
 6CJ  C21  H20  single    0.930  0.020  1.080
 6CJ  C19  H21  single    0.930  0.020  1.080
 6CJ  N    H23  single    0.860  0.020  1.020
 6CJ  C1   H24  single    0.970  0.020  1.090
 6CJ  O1   H25  single    0.850  0.020  0.980
 6CJ  C26  H26  single    0.970  0.020  1.090
 6CJ  C26  H27  single    0.970  0.020  1.090
 6CJ  C32  H28  single    0.930  0.020  1.080
 6CJ  C31  H29  single    0.930  0.020  1.080
 6CJ  C29  H30  single    0.930  0.020  1.080
 6CJ  C28  H31  single    0.930  0.020  1.080

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
 6CJ  C9   O3   C8   121.06  3.000
 6CJ  C3   C4   S    125.64  3.000
 6CJ  C3   C4   N1   121.53  3.000
 6CJ  S    C4   N1   112.83  3.000
 6CJ  S    C5   C16  112.82  3.000
 6CJ  C16  C5   C6   120.83  3.000
 6CJ  S    C5   C6   126.35  3.000
 6CJ  H1   C6   C7   120.35  3.000
 6CJ  H1   C6   C5   120.65  3.000
 6CJ  C7   C6   C5   119.00  3.000
 6CJ  C16  N1   C17  123.82  3.000
 6CJ  C17  N1   C4   122.84  3.000
 6CJ  C16  N1   C4   113.34  3.000
 6CJ  H2   C7   C8   119.32  3.000
 6CJ  H2   C7   C6   120.13  3.000
 6CJ  C8   C7   C6   120.55  3.000
 6CJ  C15  C8   C7   120.59  3.000
 6CJ  C15  C8   O3   123.93  3.000
 6CJ  C7   C8   O3   115.48  3.000
 6CJ  H3   C9   C14  110.27  3.000
 6CJ  H3   C9   C10  108.50  3.000
 6CJ  C14  C9   C10  111.04  3.000
 6CJ  H3   C9   O3   109.44  3.000
 6CJ  C14  C9   O3   111.19  3.000
 6CJ  C10  C9   O3   106.28  3.000
 6CJ  H6   C10  H5   106.54  3.000
 6CJ  H6   C10  C11  109.38  3.000
 6CJ  H5   C10  C11  111.18  3.000
 6CJ  H6   C10  C9   107.14  3.000
 6CJ  H5   C10  C9   109.75  3.000
 6CJ  C11  C10  C9   112.59  3.000
 6CJ  H8   C11  H7   106.40  3.000
 6CJ  H8   C11  C12  109.57  3.000
 6CJ  H7   C11  C12  110.40  3.000
 6CJ  H8   C11  C10  109.92  3.000
 6CJ  H7   C11  C10  109.44  3.000
 6CJ  C12  C11  C10  111.01  3.000
 6CJ  H10  C12  H9   106.51  3.000
 6CJ  H10  C12  C13  110.16  3.000
 6CJ  H9   C12  C13  109.39  3.000
 6CJ  H10  C12  C11  110.26  3.000
 6CJ  H9   C12  C11  109.26  3.000
 6CJ  C13  C12  C11  111.14  3.000
 6CJ  H12  C13  H11  106.30  3.000
 6CJ  H12  C13  C14  109.84  3.000
 6CJ  H11  C13  C14  109.39  3.000
 6CJ  H12  C13  C12  109.36  3.000
 6CJ  H11  C13  C12  110.37  3.000
 6CJ  C14  C13  C12  111.45  3.000
 6CJ  H14  C14  H13  106.01  3.000
 6CJ  H14  C14  C13  109.70  3.000
 6CJ  H13  C14  C13  110.39  3.000
 6CJ  H14  C14  C9   107.26  3.000
 6CJ  H13  C14  C9   111.01  3.000
 6CJ  C13  C14  C9   112.23  3.000
 6CJ  H15  C15  C16  120.15  3.000
 6CJ  H15  C15  C8   121.48  3.000
 6CJ  C16  C15  C8   118.37  3.000
 6CJ  C18  C17  N1   115.24  3.000
 6CJ  C18  C17  O4   124.74  3.000
 6CJ  N1   C17  O4   120.02  3.000
 6CJ  C15  C16  N1   128.36  3.000
 6CJ  N1   C16  C5   110.97  3.000
 6CJ  C15  C16  C5   120.67  3.000
 6CJ  C5   S    C4    90.02  3.000
 6CJ  C19  C18  C20  120.45  3.000
 6CJ  C20  C18  C17  119.31  3.000
 6CJ  C19  C18  C17  120.21  3.000
 6CJ  C21  C20  C25  118.55  3.000
 6CJ  C25  C20  C18  119.39  3.000
 6CJ  C21  C20  C18  122.01  3.000
 6CJ  H16  C25  C24  119.49  3.000
 6CJ  H16  C25  C20  119.58  3.000
 6CJ  C24  C25  C20  120.93  3.000
 6CJ  H17  C24  C23  120.21  3.000
 6CJ  H17  C24  C25  119.74  3.000
 6CJ  C23  C24  C25  120.04  3.000
 6CJ  H18  C23  C22  120.23  3.000
 6CJ  H18  C23  C24  120.25  3.000
 6CJ  C22  C23  C24  119.52  3.000
 6CJ  H19  C22  C21  119.52  3.000
 6CJ  H19  C22  C23  120.02  3.000
 6CJ  C21  C22  C23  120.46  3.000
 6CJ  H20  C21  C22  119.32  3.000
 6CJ  H20  C21  C20  120.18  3.000
 6CJ  C22  C21  C20  120.49  3.000
 6CJ  H21  C19  C3   119.66  3.000
 6CJ  H21  C19  C18  117.23  3.000
 6CJ  C3   C19  C18  123.08  3.000
 6CJ  C2   C3   C19  124.44  3.000
 6CJ  C19  C3   C4   117.00  3.000
 6CJ  C2   C3   C4   118.56  3.000
 6CJ  N    C2   O2   122.49  3.000
 6CJ  O2   C2   C3   120.78  3.000
 6CJ  N    C2   C3   116.73  3.000
 6CJ  H23  N    C1   116.09  3.000
 6CJ  H23  N    C2   118.61  3.000
 6CJ  C1   N    C2   122.58  3.000
 6CJ  H24  C1   C26  107.32  3.000
 6CJ  H24  C1   C    106.25  3.000
 6CJ  C26  C1   C    110.22  3.000
 6CJ  H24  C1   N    109.28  3.000
 6CJ  C    C1   N    113.80  3.000
 6CJ  C26  C1   N    109.71  3.000
 6CJ  O    C    O1   124.19  3.000
 6CJ  O1   C    C1   113.65  3.000
 6CJ  O    C    C1   122.15  3.000
 6CJ  H25  O1   C    110.04  3.000
 6CJ  H27  C26  H26  106.69  3.000
 6CJ  H27  C26  C27  111.00  3.000
 6CJ  H26  C26  C27  110.11  3.000
 6CJ  H27  C26  C1   108.15  3.000
 6CJ  H26  C26  C1   107.14  3.000
 6CJ  C27  C26  C1   113.45  3.000
 6CJ  C28  C27  C32  117.63  3.000
 6CJ  C28  C27  C26  121.50  3.000
 6CJ  C32  C27  C26  120.84  3.000
 6CJ  H28  C32  C31  118.68  3.000
 6CJ  H28  C32  C27  119.61  3.000
 6CJ  C31  C32  C27  121.70  3.000
 6CJ  H29  C31  C30  119.89  3.000
 6CJ  H29  C31  C32  120.32  3.000
 6CJ  C30  C31  C32  119.79  3.000
 6CJ  C29  C30  C31  119.31  3.000
 6CJ  C29  C30  O5   122.70  3.000
 6CJ  C31  C30  O5   117.99  3.000
 6CJ  H30  C29  C28  119.63  3.000
 6CJ  H30  C29  C30  120.25  3.000
 6CJ  C28  C29  C30  120.12  3.000
 6CJ  H31  C28  C29  118.67  3.000
 6CJ  H31  C28  C27  119.89  3.000
 6CJ  C29  C28  C27  121.44  3.000
 6CJ  H4   O5   C30  110.45  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
 6CJ  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 6CJ  CONST_02  C8   C15  C16  C5      0.00   0.0  0
 6CJ  CONST_03  C15  C8   C7   C6      0.00   0.0  0
 6CJ  CONST_04  C15  C16  C5   C6      0.00   0.0  0
 6CJ  CONST_05  C16  C5   C6   C7      0.00   0.0  0
 6CJ  CONST_06  C16  C15  C8   C7      0.00   0.0  0
 6CJ  CONST_07  C23  C22  C21  C20     0.00   0.0  0
 6CJ  CONST_08  C23  C24  C25  C20     0.00   0.0  0
 6CJ  CONST_09  C22  C21  C20  C25     0.00   0.0  0
 6CJ  CONST_10  C22  C23  C24  C25     0.00   0.0  0
 6CJ  CONST_11  C21  C20  C25  C24     0.00   0.0  0
 6CJ  CONST_12  C21  C22  C23  C24     0.00   0.0  0
 6CJ  CONST_13  C30  C31  C32  C27     0.00   0.0  0
 6CJ  CONST_14  C30  C29  C28  C27     0.00   0.0  0
 6CJ  CONST_15  C29  C30  C31  C32     0.00   0.0  0
 6CJ  CONST_16  C29  C28  C27  C32     0.00   0.0  0
 6CJ  CONST_17  C28  C27  C32  C31     0.00   0.0  0
 6CJ  CONST_18  C28  C29  C30  C31     0.00   0.0  0
 6CJ  CONST_19  C22  C21  C20  C18   180.00   0.0  0
 6CJ  CONST_20  C24  C25  C20  C18   180.00   0.0  0
 6CJ  CONST_21  C18  C17  N1   C4      0.00   0.0  0
 6CJ  CONST_22  C18  C17  N1   C16   180.00   0.0  0
 6CJ  CONST_23  C6   C7   C8   O3    180.00   0.0  0
 6CJ  CONST_24  C16  C15  C8   O3    180.00   0.0  0
 6CJ  CONST_25  C32  C31  C30  O5    180.00   0.0  0
 6CJ  CONST_26  C28  C29  C30  O5    180.00   0.0  0
 6CJ  CONST_27  C31  C32  C27  C26   180.00   0.0  0
 6CJ  CONST_28  C29  C28  C27  C26   180.00   0.0  0
 6CJ  CONST_29  O4   C17  N1   C4    180.00   0.0  0
 6CJ  CONST_30  C16  N1   C17  O4      0.00   0.0  0
 6CJ  CONST_31  H2   C7   C6   C5    180.00   0.0  0
 6CJ  CONST_32  H15  C15  C16  C5    180.00   0.0  0
 6CJ  CONST_33  H1   C6   C7   C8    180.00   0.0  0
 6CJ  CONST_34  H20  C21  C20  C18     0.00   0.0  0
 6CJ  CONST_35  H16  C25  C20  C18     0.00   0.0  0
 6CJ  CONST_36  H19  C22  C21  C20   180.00   0.0  0
 6CJ  CONST_37  H17  C24  C25  C20   180.00   0.0  0
 6CJ  CONST_38  H18  C23  C24  C25   180.00   0.0  0
 6CJ  CONST_39  H29  C31  C32  C27   180.00   0.0  0
 6CJ  CONST_40  H30  C29  C28  C27   180.00   0.0  0
 6CJ  CONST_41  H31  C28  C27  C32   180.00   0.0  0
 6CJ  CONST_42  H28  C32  C31  C30   180.00   0.0  0
 6CJ  CONST_43  C1   N    C2   C3    180.00   0.0  0
 6CJ  CONST_45  C1   N    C2   O2      0.00   0.0  0
 6CJ  CONST_46  H25  O1   C    C1    180.00   0.0  0
 6CJ  Var_01    C19  C3   C4   N1     -2.78   0.0  0
 6CJ  Var_02    C12  C11  C10  C9     54.90  30.0  1
 6CJ  Var_03    C12  C13  C14  C9    -54.47  30.0  1
 6CJ  Var_04    C13  C12  C11  C10   -55.30  30.0  1
 6CJ  Var_05    C14  C13  C12  C11    55.34  30.0  1
 6CJ  Var_06    C21  C20  C18  C17   -48.95  30.0  2
 6CJ  Var_07    C15  C8   O3   C9     -7.70  30.0  2
 6CJ  Var_08    N    C2   C3   C4   -171.17  30.0  2
 6CJ  Var_09    C32  C27  C26  C1    -92.76  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
 6CJ  chir_01  C9  C10  O3  C14  positiv
 6CJ  chir_02  C1  C26  C   N    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
 6CJ  plan-1  C18  0.020
 6CJ  plan-1  C20  0.020
 6CJ  plan-1  C25  0.020
 6CJ  plan-1  C24  0.020
 6CJ  plan-1  C23  0.020
 6CJ  plan-1  C22  0.020
 6CJ  plan-1  C21  0.020
 6CJ  plan-1  H16  0.020
 6CJ  plan-1  H17  0.020
 6CJ  plan-1  H18  0.020
 6CJ  plan-1  H19  0.020
 6CJ  plan-1  H20  0.020
 6CJ  plan-2  C26  0.020
 6CJ  plan-2  C27  0.020
 6CJ  plan-2  C32  0.020
 6CJ  plan-2  C31  0.020
 6CJ  plan-2  C30  0.020
 6CJ  plan-2  C29  0.020
 6CJ  plan-2  C28  0.020
 6CJ  plan-2  H28  0.020
 6CJ  plan-2  H29  0.020
 6CJ  plan-2  H30  0.020
 6CJ  plan-2  H31  0.020
 6CJ  plan-2  O5   0.020
 6CJ  plan-3  O3   0.020
 6CJ  plan-3  C4   0.020
 6CJ  plan-3  C5   0.020
 6CJ  plan-3  C6   0.020
 6CJ  plan-3  N1   0.020
 6CJ  plan-3  C7   0.020
 6CJ  plan-3  C8   0.020
 6CJ  plan-3  C15  0.020
 6CJ  plan-3  C17  0.020
 6CJ  plan-3  C16  0.020
 6CJ  plan-3  S    0.020
 6CJ  plan-3  C18  0.020
 6CJ  plan-3  C20  0.020
 6CJ  plan-3  C19  0.020
 6CJ  plan-3  C3   0.020
 6CJ  plan-3  C2   0.020
 6CJ  plan-3  H2   0.020
 6CJ  plan-3  H15  0.020
 6CJ  plan-3  H21  0.020
 6CJ  plan-3  H1   0.020
 6CJ  plan-3  O4   0.020
 6CJ  plan-4  C3   0.020
 6CJ  plan-4  C2   0.020
 6CJ  plan-4  O2   0.020
 6CJ  plan-4  N    0.020
 6CJ  plan-4  C1   0.020
 6CJ  plan-4  H23  0.020
 6CJ  plan-5  C1   0.020
 6CJ  plan-5  C    0.020
 6CJ  plan-5  O1   0.020
 6CJ  plan-5  O    0.020
 6CJ  plan-5  H25  0.020

