# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 05:53:30 2022
#   Inital geometry file: a 190 line input string
#   Ligand name: (2~{S})-2-[2-(3,4-dihydro-2~{H}-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCCc4c3)c([C@H](OC(C)(C)C)C(O)=O)c(C)c2N[S](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
 EJ9  EJ9  '(2~{S})-2-[2-(3,4-dihydro-2~{H}-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid'  ligand  78  40  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EJ9
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
 EJ9  C1   C  C      0   0.400  33.8281  -34.2160  -30.5362
 EJ9  C2   C  CH1    0  -0.224  33.9145  -33.6905  -29.0710
 EJ9  C3   C  CT     0   0.218  32.6743  -34.0708  -26.9910
 EJ9  C4   C  CH3    0  -0.676  33.7296  -33.6801  -25.9562
 EJ9  C5   C  CH3    0  -0.658  31.8548  -35.2463  -26.4645
 EJ9  C6   C  CH3    0  -0.699  31.7428  -32.8874  -27.2564
 EJ9  C9   C  CR6    0   0.159  37.5823  -34.1943  -28.2012
 EJ9  C10  C  CR6    0   0.047  38.0481  -32.8877  -28.0523
 EJ9  C11  C  CR6    0  -0.008  37.1489  -31.8256  -28.1901
 EJ9  C12  C  CR6    0   0.015  35.8041  -32.0946  -28.4850
 EJ9  C13  C  CR6    0  -0.043  34.8550  -30.9496  -28.5427
 EJ9  C14  C  CR16   0  -0.272  34.5619  -30.2264  -27.3861
 EJ9  C23  C  CR6    0   0.046  39.4881  -32.6288  -27.8088
 EJ9  C25  C  CR6    0   0.087  41.7692  -32.6088  -28.6556
 EJ9  C26  C  CR6    0   0.055  42.2193  -32.0750  -27.4391
 EJ9  O6   O  OS     0  -0.670  38.7675  -37.3236  -26.6196
 EJ9  S    S  S      0   1.330  38.9000  -35.8740  -26.5271
 EJ9  O5   O  OS     0  -0.645  40.1903  -35.3519  -26.1124
 EJ9  C31  C  CH3    0  -0.830  37.6692  -35.2283  -25.4168
 EJ9  C8   C  CR6    0   0.092  36.2556  -34.4734  -28.5440
 EJ9  C32  C  CH3    0  -0.785  35.8688  -35.9120  -28.7715
 EJ9  C28  C  CR16   0  -0.274  39.9422  -32.1000  -26.6088
 EJ9  C27  C  CR16   0  -0.288  41.2919  -31.8292  -26.4323
 EJ9  C29  C  CH3    0  -0.735  43.6735  -31.7708  -27.2323
 EJ9  C30  C  CH3    0  -0.737  42.7328  -32.8846  -29.7725
 EJ9  C24  C  CR16   0  -0.325  40.4155  -32.8751  -28.8183
 EJ9  C7   C  CR6    0   0.078  35.3597  -33.4092  -28.6993
 EJ9  O3   O  O2     0  -0.492  33.2677  -34.5706  -28.1868
 EJ9  O2   O  O      0  -0.588  34.5034  -33.5602  -31.3549
 EJ9  O1   O  OC    -1  -0.582  33.0951  -35.1889  -30.7703
 EJ9  C21  C  CR16   0  -0.340  34.2428  -30.5556  -29.7267
 EJ9  C20  C  CR6    0   0.003  33.3407  -29.4978  -29.7853
 EJ9  C16  C  CR6    0   0.359  33.0478  -28.8082  -28.6070
 EJ9  C15  C  CR16   0  -0.344  33.6690  -29.1713  -27.4130
 EJ9  C19  C  CH2    0  -0.480  32.6966  -29.0934  -31.0844
 EJ9  C18  C  CH2    0  -0.493  32.1429  -27.6797  -30.9861
 EJ9  C17  C  CH2    0  -0.186  31.3667  -27.5382  -29.6946
 EJ9  O4   O  O2     0  -0.479  32.1843  -27.7705  -28.5536
 EJ9  H1   H  HCH1   0   0.251  33.3785  -32.7384  -29.0949
 EJ9  H2   H  HCH3   0   0.224  33.2529  -33.4338  -25.0058
 EJ9  H3   H  HCH3   0   0.231  34.4285  -34.5002  -25.7804
 EJ9  H4   H  HCH3   0   0.239  34.3033  -32.8090  -26.2698
 EJ9  H5   H  HCH3   0   0.218  31.3718  -34.9833  -25.5233
 EJ9  H6   H  HCH3   0   0.226  31.0758  -35.5316  -27.1738
 EJ9  H7   H  HCH3   0   0.226  32.4876  -36.1173  -26.2845
 EJ9  H8   H  HCH3   0   0.235  31.1828  -32.6531  -26.3500
 EJ9  H9   H  HCH3   0   0.240  32.2798  -31.9805  -27.5394
 EJ9  H10  H  HCH3   0   0.230  31.0209  -33.1195  -28.0423
 EJ9  H11  H  HCR6   0   0.246  35.0306  -30.4966  -26.4475
 EJ9  H12  H  HCH3   0   0.245  37.5560  -30.0362  -27.0438
 EJ9  H13  H  HCH3   0   0.251  38.6786  -30.3133  -28.3597
 EJ9  H14  H  HCH3   0   0.250  37.0517  -29.7305  -28.6937
 EJ9  H15  H  HCH3   0   0.316  37.8949  -35.6529  -24.4391
 EJ9  H16  H  HCH3   0   0.300  37.7328  -34.1441  -25.3665
 EJ9  H17  H  HCH3   0   0.301  36.6757  -35.5358  -25.7334
 EJ9  H18  H  HNC1   0   0.413  38.3146  -36.0610  -28.6600
 EJ9  H19  H  HCH3   0   0.241  36.4559  -36.3507  -29.5828
 EJ9  H20  H  HCH3   0   0.244  36.0436  -36.5254  -27.8853
 EJ9  H21  H  HCH3   0   0.279  34.8279  -36.0375  -29.0362
 EJ9  H22  H  HCR6   0   0.240  39.2423  -31.9007  -25.8063
 EJ9  H23  H  HCR6   0   0.240  41.6322  -31.4177  -25.4890
 EJ9  H24  H  HCH3   0   0.241  44.0405  -31.0450  -27.9613
 EJ9  H25  H  HCH3   0   0.248  43.8558  -31.3635  -26.2388
 EJ9  H26  H  HCH3   0   0.241  44.2921  -32.6642  -27.3440
 EJ9  H27  H  HCH3   0   0.241  43.2438  -31.9755  -30.0968
 EJ9  H28  H  HCH3   0   0.241  43.5108  -33.5882  -29.4686
 EJ9  H29  H  HCH3   0   0.248  42.2238  -33.3054  -30.6386
 EJ9  H30  H  HCR6   0   0.234  40.0699  -33.2804  -29.7629
 EJ9  H32  H  HCR6   0   0.253  34.4583  -31.1066  -30.6351
 EJ9  H33  H  HCR6   0   0.253  33.4420  -28.6240  -26.5063
 EJ9  H34  H  HCH2   0   0.249  31.8867  -29.7884  -31.3269
 EJ9  H35  H  HCH2   0   0.255  33.4199  -29.1720  -31.8982
 EJ9  H36  H  HCH2   0   0.241  32.9538  -26.9470  -31.0135
 EJ9  H37  H  HCH2   0   0.251  31.4824  -27.4603  -31.8260
 EJ9  H38  H  HCH2   0   0.244  30.9653  -26.5327  -29.5733
 EJ9  H39  H  HCH2   0   0.220  30.5238  -28.2395  -29.6867
 EJ9  C22  C  CH3    0  -0.755  37.6340  -30.4048  -28.0687
 EJ9  N    N  NC1    0  -0.830  38.4916  -35.2781  -28.0401

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
 EJ9  C19  C18  single    1.521  0.020  1.521
 EJ9  C19  C20  single    1.505  0.020  1.505
 EJ9  C18  C17  single    1.513  0.020  1.513
 EJ9  O2   C1   deloc     1.248  0.020  1.248
 EJ9  O1   C1   deloc     1.240  0.020  1.240
 EJ9  C1   C2   single    1.559  0.020  1.559
 EJ9  C17  O4   single    1.423  0.020  1.423
 EJ9  C20  C21  aromatic  1.391  0.020  1.391
 EJ9  C20  C16  aromatic  1.396  0.020  1.396
 EJ9  C21  C13  aromatic  1.390  0.020  1.390
 EJ9  C30  C25  single    1.501  0.020  1.501
 EJ9  C24  C25  aromatic  1.389  0.020  1.389
 EJ9  C24  C23  aromatic  1.393  0.020  1.393
 EJ9  O4   C16  single    1.351  0.020  1.351
 EJ9  C16  C15  aromatic  1.394  0.020  1.394
 EJ9  C2   C7   single    1.519  0.020  1.519
 EJ9  C2   O3   single    1.405  0.020  1.405
 EJ9  C25  C26  aromatic  1.403  0.020  1.403
 EJ9  C13  C12  single    1.488  0.020  1.488
 EJ9  C13  C14  aromatic  1.395  0.020  1.395
 EJ9  C7   C12  aromatic  1.404  0.020  1.404
 EJ9  C7   C8   aromatic  1.400  0.020  1.400
 EJ9  C32  C8   single    1.507  0.020  1.507
 EJ9  C12  C11  aromatic  1.403  0.020  1.403
 EJ9  C8   C9   aromatic  1.398  0.020  1.398
 EJ9  C11  C22  single    1.506  0.020  1.506
 EJ9  C11  C10  aromatic  1.398  0.020  1.398
 EJ9  C9   C10  aromatic  1.395  0.020  1.395
 EJ9  C9   N    single    1.424  0.020  1.424
 EJ9  C10  C23  single    1.483  0.020  1.483
 EJ9  N    S    single    1.677  0.020  1.677
 EJ9  C23  C28  aromatic  1.388  0.020  1.388
 EJ9  O3   C3   single    1.425  0.020  1.425
 EJ9  C15  C14  aromatic  1.382  0.020  1.382
 EJ9  C26  C29  single    1.500  0.020  1.500
 EJ9  C26  C27  aromatic  1.391  0.020  1.391
 EJ9  O6   S    double    1.459  0.020  1.459
 EJ9  C6   C3   single    1.529  0.020  1.529
 EJ9  S    O5   double    1.452  0.020  1.452
 EJ9  S    C31  single    1.779  0.020  1.779
 EJ9  C28  C27  aromatic  1.388  0.020  1.388
 EJ9  C3   C5   single    1.527  0.020  1.527
 EJ9  C3   C4   single    1.529  0.020  1.529
 EJ9  C2   H1   single    0.970  0.020  1.090
 EJ9  C4   H2   single    0.970  0.020  1.090
 EJ9  C4   H3   single    0.970  0.020  1.090
 EJ9  C4   H4   single    0.970  0.020  1.090
 EJ9  C5   H5   single    0.970  0.020  1.090
 EJ9  C5   H6   single    0.970  0.020  1.090
 EJ9  C5   H7   single    0.970  0.020  1.090
 EJ9  C6   H8   single    0.970  0.020  1.090
 EJ9  C6   H9   single    0.970  0.020  1.090
 EJ9  C6   H10  single    0.970  0.020  1.090
 EJ9  C14  H11  single    0.930  0.020  1.080
 EJ9  C22  H12  single    0.970  0.020  1.090
 EJ9  C22  H13  single    0.970  0.020  1.090
 EJ9  C22  H14  single    0.970  0.020  1.090
 EJ9  C31  H15  single    0.970  0.020  1.090
 EJ9  C31  H16  single    0.970  0.020  1.090
 EJ9  C31  H17  single    0.970  0.020  1.090
 EJ9  N    H18  single    0.890  0.020  1.040
 EJ9  C32  H19  single    0.970  0.020  1.090
 EJ9  C32  H20  single    0.970  0.020  1.090
 EJ9  C32  H21  single    0.970  0.020  1.090
 EJ9  C28  H22  single    0.930  0.020  1.080
 EJ9  C27  H23  single    0.930  0.020  1.080
 EJ9  C29  H24  single    0.970  0.020  1.090
 EJ9  C29  H25  single    0.970  0.020  1.090
 EJ9  C29  H26  single    0.970  0.020  1.090
 EJ9  C30  H27  single    0.970  0.020  1.090
 EJ9  C30  H28  single    0.970  0.020  1.090
 EJ9  C30  H29  single    0.970  0.020  1.090
 EJ9  C24  H30  single    0.930  0.020  1.080
 EJ9  C21  H32  single    0.930  0.020  1.080
 EJ9  C15  H33  single    0.930  0.020  1.080
 EJ9  C19  H34  single    0.970  0.020  1.090
 EJ9  C19  H35  single    0.970  0.020  1.090
 EJ9  C18  H36  single    0.970  0.020  1.090
 EJ9  C18  H37  single    0.970  0.020  1.090
 EJ9  C17  H38  single    0.970  0.020  1.090
 EJ9  C17  H39  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
 EJ9  O1   C1   O2   127.47  3.000
 EJ9  O1   C1   C2   118.32  3.000
 EJ9  O2   C1   C2   114.18  3.000
 EJ9  H1   C2   O3   109.49  3.000
 EJ9  H1   C2   C7   108.11  3.000
 EJ9  O3   C2   C7   113.58  3.000
 EJ9  H1   C2   C1   104.23  3.000
 EJ9  O3   C2   C1   110.78  3.000
 EJ9  C7   C2   C1   110.20  3.000
 EJ9  O3   C3   C6   112.29  3.000
 EJ9  C6   C3   C5   109.19  3.000
 EJ9  O3   C3   C5   104.05  3.000
 EJ9  C5   C3   C4   109.50  3.000
 EJ9  C6   C3   C4   109.89  3.000
 EJ9  O3   C3   C4   111.72  3.000
 EJ9  H4   C4   H3   108.05  3.000
 EJ9  H4   C4   H2   107.48  3.000
 EJ9  H3   C4   H2   108.00  3.000
 EJ9  H4   C4   C3   111.90  3.000
 EJ9  H3   C4   C3   111.03  3.000
 EJ9  H2   C4   C3   110.22  3.000
 EJ9  H7   C5   H6   108.19  3.000
 EJ9  H7   C5   H5   107.88  3.000
 EJ9  H6   C5   H5   107.93  3.000
 EJ9  H7   C5   C3   111.11  3.000
 EJ9  H6   C5   C3   111.12  3.000
 EJ9  H5   C5   C3   110.48  3.000
 EJ9  H10  C6   H9   108.38  3.000
 EJ9  H10  C6   H8   107.71  3.000
 EJ9  H9   C6   H8   106.83  3.000
 EJ9  H10  C6   C3   111.29  3.000
 EJ9  H9   C6   C3   112.85  3.000
 EJ9  H8   C6   C3   109.55  3.000
 EJ9  C8   C9   N    118.80  3.000
 EJ9  N    C9   C10  119.18  3.000
 EJ9  C8   C9   C10  121.99  3.000
 EJ9  C23  C10  C11  120.52  3.000
 EJ9  C23  C10  C9   120.34  3.000
 EJ9  C11  C10  C9   119.09  3.000
 EJ9  C22  C11  C12  120.44  3.000
 EJ9  C22  C11  C10  120.09  3.000
 EJ9  C12  C11  C10  119.44  3.000
 EJ9  C7   C12  C13  120.83  3.000
 EJ9  C7   C12  C11  121.00  3.000
 EJ9  C13  C12  C11  118.16  3.000
 EJ9  C21  C13  C14  117.82  3.000
 EJ9  C14  C13  C12  120.04  3.000
 EJ9  C21  C13  C12  122.14  3.000
 EJ9  H11  C14  C15  119.12  3.000
 EJ9  H11  C14  C13  119.87  3.000
 EJ9  C15  C14  C13  121.01  3.000
 EJ9  C24  C23  C28  118.44  3.000
 EJ9  C28  C23  C10  121.74  3.000
 EJ9  C24  C23  C10  119.78  3.000
 EJ9  C24  C25  C30  120.22  3.000
 EJ9  C24  C25  C26  119.15  3.000
 EJ9  C30  C25  C26  120.62  3.000
 EJ9  C29  C26  C27  120.72  3.000
 EJ9  C27  C26  C25  118.76  3.000
 EJ9  C29  C26  C25  120.52  3.000
 EJ9  N    S    C31  105.41  3.000
 EJ9  C31  S    O5   107.82  3.000
 EJ9  N    S    O5   110.26  3.000
 EJ9  C31  S    O6   109.72  3.000
 EJ9  O5   S    O6   117.14  3.000
 EJ9  N    S    O6   105.89  3.000
 EJ9  H17  C31  H16  110.42  3.000
 EJ9  H17  C31  H15  109.90  3.000
 EJ9  H16  C31  H15  109.58  3.000
 EJ9  H17  C31  S    110.35  3.000
 EJ9  H16  C31  S    110.51  3.000
 EJ9  H15  C31  S    105.98  3.000
 EJ9  C7   C8   C32  123.01  3.000
 EJ9  C32  C8   C9   118.10  3.000
 EJ9  C7   C8   C9   118.86  3.000
 EJ9  H21  C32  H20  106.72  3.000
 EJ9  H21  C32  H19  106.78  3.000
 EJ9  H20  C32  H19  106.91  3.000
 EJ9  H21  C32  C8   113.26  3.000
 EJ9  H20  C32  C8   111.88  3.000
 EJ9  H19  C32  C8   110.93  3.000
 EJ9  H22  C28  C27  119.88  3.000
 EJ9  H22  C28  C23  119.95  3.000
 EJ9  C27  C28  C23  120.17  3.000
 EJ9  H23  C27  C28  119.34  3.000
 EJ9  H23  C27  C26  119.20  3.000
 EJ9  C28  C27  C26  121.46  3.000
 EJ9  H26  C29  H25  107.72  3.000
 EJ9  H26  C29  H24  106.55  3.000
 EJ9  H25  C29  H24  107.70  3.000
 EJ9  H26  C29  C26  111.66  3.000
 EJ9  H25  C29  C26  111.34  3.000
 EJ9  H24  C29  C26  111.62  3.000
 EJ9  H29  C30  H28  107.78  3.000
 EJ9  H29  C30  H27  107.71  3.000
 EJ9  H28  C30  H27  106.59  3.000
 EJ9  H29  C30  C25  111.27  3.000
 EJ9  H28  C30  C25  111.64  3.000
 EJ9  H27  C30  C25  111.62  3.000
 EJ9  H30  C24  C25  118.96  3.000
 EJ9  H30  C24  C23  119.03  3.000
 EJ9  C25  C24  C23  122.01  3.000
 EJ9  C8   C7   C12  119.49  3.000
 EJ9  C8   C7   C2   119.70  3.000
 EJ9  C12  C7   C2   120.80  3.000
 EJ9  C3   O3   C2   119.99  3.000
 EJ9  H32  C21  C20  118.68  3.000
 EJ9  H32  C21  C13  118.83  3.000
 EJ9  C20  C21  C13  122.47  3.000
 EJ9  C19  C20  C16  120.39  3.000
 EJ9  C16  C20  C21  118.42  3.000
 EJ9  C19  C20  C21  121.19  3.000
 EJ9  O4   C16  C15  116.81  3.000
 EJ9  C15  C16  C20  120.04  3.000
 EJ9  O4   C16  C20  123.14  3.000
 EJ9  H33  C15  C16  119.47  3.000
 EJ9  H33  C15  C14  120.31  3.000
 EJ9  C16  C15  C14  120.22  3.000
 EJ9  H35  C19  H34  106.23  3.000
 EJ9  H35  C19  C18  110.87  3.000
 EJ9  H34  C19  C18  109.58  3.000
 EJ9  H35  C19  C20  109.91  3.000
 EJ9  H34  C19  C20  109.71  3.000
 EJ9  C18  C19  C20  110.46  3.000
 EJ9  H37  C18  H36  107.16  3.000
 EJ9  H37  C18  C17  109.13  3.000
 EJ9  H36  C18  C17  109.83  3.000
 EJ9  H37  C18  C19  110.94  3.000
 EJ9  H36  C18  C19  110.56  3.000
 EJ9  C17  C18  C19  109.19  3.000
 EJ9  H39  C17  H38  107.83  3.000
 EJ9  H39  C17  O4   109.36  3.000
 EJ9  H38  C17  O4   105.85  3.000
 EJ9  H39  C17  C18  109.92  3.000
 EJ9  H38  C17  C18  111.73  3.000
 EJ9  O4   C17  C18  111.99  3.000
 EJ9  C17  O4   C16  117.45  3.000
 EJ9  H14  C22  H13  107.94  3.000
 EJ9  H14  C22  H12  106.96  3.000
 EJ9  H13  C22  H12  106.93  3.000
 EJ9  H14  C22  C11  111.46  3.000
 EJ9  H13  C22  C11  111.53  3.000
 EJ9  H12  C22  C11  111.77  3.000
 EJ9  H18  N    S    108.65  3.000
 EJ9  H18  N    C9   114.01  3.000
 EJ9  S    N    C9   121.88  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
 EJ9  CONST_01  C12  C7   C8   C9      0.00   0.0  0
 EJ9  CONST_02  C12  C11  C10  C9      0.00   0.0  0
 EJ9  CONST_05  C13  C12  C11  C10   180.00   0.0  0
 EJ9  CONST_06  C7   C12  C11  C10     0.00   0.0  0
 EJ9  CONST_07  C7   C8   C9   C10     0.00   0.0  0
 EJ9  CONST_08  C25  C24  C23  C10   180.00   0.0  0
 EJ9  CONST_09  C27  C28  C23  C10   180.00   0.0  0
 EJ9  CONST_12  C8   C7   C12  C11     0.00   0.0  0
 EJ9  CONST_13  C8   C9   C10  C11     0.00   0.0  0
 EJ9  CONST_16  C20  C21  C13  C12   180.00   0.0  0
 EJ9  CONST_17  C15  C14  C13  C12   180.00   0.0  0
 EJ9  CONST_18  C23  C10  C11  C12   180.00   0.0  0
 EJ9  CONST_19  C16  C20  C21  C13     0.00   0.0  0
 EJ9  CONST_20  C8   C7   C12  C13   180.00   0.0  0
 EJ9  CONST_21  C16  C15  C14  C13     0.00   0.0  0
 EJ9  CONST_22  C20  C21  C13  C14     0.00   0.0  0
 EJ9  CONST_24  C20  C16  C15  C14     0.00   0.0  0
 EJ9  CONST_25  C26  C25  C24  C23     0.00   0.0  0
 EJ9  CONST_26  C8   C9   C10  C23   180.00   0.0  0
 EJ9  CONST_27  C26  C27  C28  C23     0.00   0.0  0
 EJ9  CONST_28  C28  C23  C24  C25     0.00   0.0  0
 EJ9  CONST_29  C28  C27  C26  C25     0.00   0.0  0
 EJ9  CONST_30  C24  C25  C26  C27     0.00   0.0  0
 EJ9  CONST_31  C24  C23  C28  C27     0.00   0.0  0
 EJ9  CONST_33  C15  C16  C20  C21     0.00   0.0  0
 EJ9  CONST_34  C15  C14  C13  C21     0.00   0.0  0
 EJ9  CONST_35  C13  C12  C7   C2      0.00   0.0  0
 EJ9  CONST_36  C11  C12  C7   C2    180.00   0.0  0
 EJ9  CONST_37  C9   C8   C7   C2    180.00   0.0  0
 EJ9  CONST_38  C22  C11  C10  C9    180.00   0.0  0
 EJ9  CONST_39  C32  C8   C9   C10   180.00   0.0  0
 EJ9  CONST_40  N    C9   C10  C11   180.00   0.0  0
 EJ9  CONST_41  C32  C8   C7   C12   180.00   0.0  0
 EJ9  CONST_42  C22  C11  C12  C13     0.00   0.0  0
 EJ9  CONST_43  C7   C12  C11  C22   180.00   0.0  0
 EJ9  CONST_44  C23  C10  C11  C22     0.00   0.0  0
 EJ9  CONST_45  C30  C25  C24  C23   180.00   0.0  0
 EJ9  CONST_46  N    C9   C10  C23     0.00   0.0  0
 EJ9  CONST_47  C7   C8   C9   N     180.00   0.0  0
 EJ9  CONST_48  C29  C26  C27  C28   180.00   0.0  0
 EJ9  CONST_49  C30  C25  C26  C27   180.00   0.0  0
 EJ9  CONST_50  C24  C25  C26  C29   180.00   0.0  0
 EJ9  CONST_51  H30  C24  C23  C10     0.00   0.0  0
 EJ9  CONST_52  H22  C28  C23  C10     0.00   0.0  0
 EJ9  CONST_53  H32  C21  C13  C12     0.00   0.0  0
 EJ9  CONST_54  H11  C14  C13  C12     0.00   0.0  0
 EJ9  CONST_55  H33  C15  C14  C13   180.00   0.0  0
 EJ9  CONST_56  H23  C27  C28  C23   180.00   0.0  0
 EJ9  Var_01    C18  C19  C20  C21  -161.17  30.0  1
 EJ9  Var_02    C17  C18  C19  C20   -46.71  30.0  1
 EJ9  Var_03    C18  C17  O4   C16   -42.58  30.0  1
 EJ9  Var_04    O4   C17  C18  C19    60.44  30.0  1
 EJ9  Var_05    H19  C32  C8   C9    -59.70  30.0  2
 EJ9  Var_06    H12  C22  C11  C10   -91.70  30.0  2
 EJ9  Var_07    H24  C29  C26  C25    59.60  30.0  2
 EJ9  Var_08    H27  C30  C25  C26   -60.24  30.0  2
 EJ9  Var_09    O6   S    N    C9    132.01  30.0  3
 EJ9  Var_10    C6   C3   O3   C2     51.11  30.0  3
 EJ9  Var_11    H8   C6   C3   C4    -64.83  30.0  3
 EJ9  Var_12    H5   C5   C3   C4     58.83  30.0  3
 EJ9  Var_13    H2   C4   C3   C5    -57.41  30.0  3
 EJ9  Var_14    H15  C31  S    O6     63.45  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
 EJ9  chir_01  C2  C1  C7  O3  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
 EJ9  plan-1  C10  0.020
 EJ9  plan-1  C23  0.020
 EJ9  plan-1  C25  0.020
 EJ9  plan-1  C26  0.020
 EJ9  plan-1  C28  0.020
 EJ9  plan-1  C27  0.020
 EJ9  plan-1  C29  0.020
 EJ9  plan-1  C30  0.020
 EJ9  plan-1  C24  0.020
 EJ9  plan-1  H22  0.020
 EJ9  plan-1  H23  0.020
 EJ9  plan-1  H30  0.020
 EJ9  plan-2  C2   0.020
 EJ9  plan-2  C9   0.020
 EJ9  plan-2  C10  0.020
 EJ9  plan-2  C11  0.020
 EJ9  plan-2  C12  0.020
 EJ9  plan-2  C13  0.020
 EJ9  plan-2  C23  0.020
 EJ9  plan-2  C8   0.020
 EJ9  plan-2  C32  0.020
 EJ9  plan-2  C7   0.020
 EJ9  plan-2  C22  0.020
 EJ9  plan-2  N    0.020
 EJ9  plan-3  C12  0.020
 EJ9  plan-3  C13  0.020
 EJ9  plan-3  C14  0.020
 EJ9  plan-3  C21  0.020
 EJ9  plan-3  C20  0.020
 EJ9  plan-3  C16  0.020
 EJ9  plan-3  C15  0.020
 EJ9  plan-3  C19  0.020
 EJ9  plan-3  O4   0.020
 EJ9  plan-3  H11  0.020
 EJ9  plan-3  H32  0.020
 EJ9  plan-3  H33  0.020
 EJ9  plan-4  C9   0.020
 EJ9  plan-4  S    0.020
 EJ9  plan-4  H18  0.020
 EJ9  plan-4  N    0.020
 EJ9  plan-5  C1   0.020
 EJ9  plan-5  C2   0.020
 EJ9  plan-5  O2   0.020
 EJ9  plan-5  O1   0.020

