# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 22:55:48 2021
#   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  79  40  .  2022-03-18  2022-11-17
;
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   0.541  33.5202  -34.0583  -30.3299
 EJ9  C2   C  CH1   0  -0.210  33.7945  -33.6380  -28.8916
 EJ9  C3   C  CT    0   0.207  32.8234  -34.2048  -26.7138
 EJ9  C4   C  CH3   0  -0.675  33.9911  -33.7855  -25.8236
 EJ9  C5   C  CH3   0  -0.660  32.1984  -35.4803  -26.1609
 EJ9  C6   C  CH3   0  -0.693  31.7688  -33.1034  -26.7781
 EJ9  C9   C  CR6   0   0.176  37.5161  -34.1603  -28.3465
 EJ9  C10  C  CR6   0   0.057  37.9734  -32.8586  -28.1332
 EJ9  C11  C  CR6   0  -0.007  37.0714  -31.7939  -28.2238
 EJ9  C12  C  CR6   0   0.039  35.7236  -32.0604  -28.4973
 EJ9  C13  C  CR6   0  -0.053  34.7737  -30.9193  -28.5866
 EJ9  C14  C  CR16  0  -0.274  34.3630  -30.2351  -27.4432
 EJ9  C23  C  CR6   0   0.038  39.4048  -32.6138  -27.8375
 EJ9  C25  C  CR6   0   0.093  41.7248  -32.6313  -28.5585
 EJ9  C26  C  CR6   0   0.059  42.1174  -32.1202  -27.3127
 EJ9  O6   O  OS    0  -0.676  38.8764  -37.3398  -27.0148
 EJ9  S    S  S     0   1.333  38.9797  -35.8933  -26.8511
 EJ9  O5   O  OS    0  -0.634  40.2786  -35.3503  -26.5016
 EJ9  C31  C  CH3   0  -0.825  37.8150  -35.3443  -25.6253
 EJ9  N    N  NC1   0  -0.834  38.4371  -35.2399  -28.2912
 EJ9  C8   C  CR6   0   0.104  36.1767  -34.4384  -28.6355
 EJ9  C32  C  CH3   0  -0.774  35.7924  -35.8691  -28.9065
 EJ9  C28  C  CR16  0  -0.275  39.8009  -32.1075  -26.6074
 EJ9  C27  C  CR16  0  -0.285  41.1432  -31.8690  -26.3537
 EJ9  C29  C  CH3   0  -0.737  43.5623  -31.8398  -27.0229
 EJ9  C30  C  CH3   0  -0.740  42.7428  -32.9047  -29.6268
 EJ9  C24  C  CR16  0  -0.315  40.3785  -32.8709  -28.7975
 EJ9  C7   C  CR6   0   0.053  35.2761  -33.3719  -28.6924
 EJ9  O3   O  O2    0  -0.485  33.2613  -34.5893  -28.0228
 EJ9  O2   O  O     0  -0.430  34.1893  -33.6794  -31.2580
 EJ9  O1   O  OH1   0  -0.576  32.4480  -34.8191  -30.4556
 EJ9  C21  C  CR16  0  -0.327  34.2926  -30.4863  -29.8169
 EJ9  C20  C  CR6   0   0.008  33.4116  -29.4167  -29.9378
 EJ9  C16  C  CR6   0   0.361  33.0015  -28.7619  -28.7743
 EJ9  C15  C  CR16  0  -0.340  33.4847  -29.1710  -27.5325
 EJ9  C19  C  CH2   0  -0.483  32.9232  -28.9558  -31.2846
 EJ9  C18  C  CH2   0  -0.494  32.3868  -27.5342  -31.1954
 EJ9  C17  C  CH2   0  -0.189  31.4683  -27.4292  -29.9970
 EJ9  O4   O  O2    0  -0.482  32.1534  -27.7113  -28.7806
 EJ9  H1   H  HCH1  0   0.295  33.2618  -32.6809  -28.8026
 EJ9  H2   H  HCH3  0   0.236  33.6412  -33.6456  -24.7998
 EJ9  H3   H  HCH3  0   0.231  34.7689  -34.5507  -25.8105
 EJ9  H4   H  HCH3  0   0.238  34.4516  -32.8498  -26.1390
 EJ9  H5   H  HCH3  0   0.225  31.8422  -35.3187  -25.1435
 EJ9  H6   H  HCH3  0   0.233  31.3486  -35.7972  -26.7675
 EJ9  H7   H  HCH3  0   0.233  32.9258  -36.2934  -26.1357
 EJ9  H8   H  HCH3  0   0.243  31.3516  -32.9347  -25.7849
 EJ9  H9   H  HCH3  0   0.236  32.1704  -32.1465  -27.1159
 EJ9  H10  H  HCH3  0   0.238  30.9495  -33.3857  -27.4415
 EJ9  H11  H  HCR6  0   0.251  34.7262  -30.5385  -26.4689
 EJ9  H12  H  HCH3  0   0.248  37.4170  -30.0199  -27.0412
 EJ9  H13  H  HCH3  0   0.254  38.6002  -30.2735  -28.3092
 EJ9  H14  H  HCH3  0   0.254  36.9855  -29.6963  -28.7082
 EJ9  H15  H  HCH3  0   0.324  38.1307  -35.7943  -24.6851
 EJ9  H16  H  HCH3  0   0.297  37.8417  -34.2616  -25.5347
 EJ9  H17  H  HCH3  0   0.288  36.8127  -35.6810  -25.8767
 EJ9  H18  H  HNC1  0   0.415  38.2585  -35.9849  -28.9547
 EJ9  H19  H  HCH3  0   0.254  36.3147  -36.2482  -29.7883
 EJ9  H20  H  HCH3  0   0.248  36.0556  -36.5234  -28.0730
 EJ9  H21  H  HCH3  0   0.272  34.7339  -36.0158  -29.0789
 EJ9  H22  H  HCR6  0   0.241  39.0625  -31.9014  -25.8414
 EJ9  H23  H  HCR6  0   0.240  41.4406  -31.4752  -25.3885
 EJ9  H24  H  HCH3  0   0.242  43.9708  -31.0891  -27.7033
 EJ9  H25  H  HCH3  0   0.248  43.6983  -31.4728  -26.0065
 EJ9  H26  H  HCH3  0   0.241  44.1795  -32.7334  -27.1367
 EJ9  H27  H  HCH3  0   0.243  43.2267  -31.9850  -29.9635
 EJ9  H28  H  HCH3  0   0.240  43.5387  -33.5615  -29.2697
 EJ9  H29  H  HCH3  0   0.248  42.2887  -33.3765  -30.4971
 EJ9  H30  H  HCR6  0   0.233  40.0764  -33.2628  -29.7618
 EJ9  H31  H  HOH1  0   0.484  32.2971  -35.0151  -31.3931
 EJ9  H32  H  HCR6  0   0.249  34.6204  -30.9891  -30.7198
 EJ9  H33  H  HCR6  0   0.259  33.1655  -28.6495  -26.6384
 EJ9  H34  H  HCH2  0   0.252  32.1301  -29.6221  -31.6382
 EJ9  H35  H  HCH2  0   0.258  33.7312  -29.0240  -32.0153
 EJ9  H36  H  HCH2  0   0.244  33.2068  -26.8181  -31.0977
 EJ9  H37  H  HCH2  0   0.254  31.8324  -27.2702  -32.0968
 EJ9  H38  H  HCH2  0   0.248  31.0631  -26.4245  -29.8835
 EJ9  H39  H  HCH2  0   0.223  30.6264  -28.1225  -30.1079
 EJ9  C22  C  CH3   0  -0.755  37.5448  -30.3744  -28.0661

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    1.522  0.020  1.522
 EJ9  C19  C20  single    1.505  0.020  1.505
 EJ9  C18  C17  single    1.513  0.020  1.513
 EJ9  O2   C1   double    1.205  0.020  1.205
 EJ9  O1   C1   single    1.321  0.020  1.321
 EJ9  C1   C2   single    1.523  0.020  1.523
 EJ9  C17  O4   single    1.424  0.020  1.424
 EJ9  C20  C21  aromatic  1.391  0.020  1.391
 EJ9  C20  C16  aromatic  1.397  0.020  1.397
 EJ9  C21  C13  aromatic  1.390  0.020  1.390
 EJ9  C30  C25  single    1.501  0.020  1.501
 EJ9  C24  C25  aromatic  1.388  0.020  1.388
 EJ9  C24  C23  aromatic  1.391  0.020  1.391
 EJ9  O4   C16  single    1.350  0.020  1.350
 EJ9  C16  C15  aromatic  1.394  0.020  1.394
 EJ9  C2   C7   single    1.518  0.020  1.518
 EJ9  C2   O3   single    1.394  0.020  1.394
 EJ9  C25  C26  aromatic  1.403  0.020  1.403
 EJ9  C13  C12  single    1.487  0.020  1.487
 EJ9  C13  C14  aromatic  1.394  0.020  1.394
 EJ9  C7   C12  aromatic  1.399  0.020  1.399
 EJ9  C7   C8   aromatic  1.397  0.020  1.397
 EJ9  C32  C8   single    1.506  0.020  1.506
 EJ9  C12  C11  aromatic  1.401  0.020  1.401
 EJ9  C8   C9   aromatic  1.398  0.020  1.398
 EJ9  C11  C22  single    1.505  0.020  1.505
 EJ9  C11  C10  aromatic  1.398  0.020  1.398
 EJ9  C9   C10  aromatic  1.396  0.020  1.396
 EJ9  C9   N    single    1.420  0.020  1.420
 EJ9  C10  C23  single    1.482  0.020  1.482
 EJ9  N    S    single    1.672  0.020  1.672
 EJ9  C23  C28  aromatic  1.388  0.020  1.388
 EJ9  O3   C3   single    1.433  0.020  1.433
 EJ9  C15  C14  aromatic  1.383  0.020  1.383
 EJ9  C26  C29  single    1.500  0.020  1.500
 EJ9  C26  C27  aromatic  1.390  0.020  1.390
 EJ9  O6   S    double    1.459  0.020  1.459
 EJ9  C6   C3   single    1.526  0.020  1.526
 EJ9  S    O5   double    1.451  0.020  1.451
 EJ9  S    C31  single    1.778  0.020  1.778
 EJ9  C28  C27  aromatic  1.387  0.020  1.387
 EJ9  C3   C5   single    1.524  0.020  1.524
 EJ9  C3   C4   single    1.527  0.020  1.527
 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  O1   H31  single    0.850  0.020  0.980
 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   123.96  3.000
 EJ9  O1   C1   C2   113.26  3.000
 EJ9  O2   C1   C2   122.71  3.000
 EJ9  H1   C2   O3   111.00  3.000
 EJ9  H1   C2   C7   108.04  3.000
 EJ9  O3   C2   C7   114.27  3.000
 EJ9  H1   C2   C1   103.26  3.000
 EJ9  O3   C2   C1   109.34  3.000
 EJ9  C7   C2   C1   110.36  3.000
 EJ9  O3   C3   C6   111.49  3.000
 EJ9  C6   C3   C5   109.62  3.000
 EJ9  O3   C3   C5   103.43  3.000
 EJ9  C5   C3   C4   109.38  3.000
 EJ9  C6   C3   C4   110.78  3.000
 EJ9  O3   C3   C4   111.87  3.000
 EJ9  H4   C4   H3   107.73  3.000
 EJ9  H4   C4   H2   107.28  3.000
 EJ9  H3   C4   H2   107.90  3.000
 EJ9  H4   C4   C3   112.97  3.000
 EJ9  H3   C4   C3   111.07  3.000
 EJ9  H2   C4   C3   109.70  3.000
 EJ9  H7   C5   H6   108.39  3.000
 EJ9  H7   C5   H5   107.86  3.000
 EJ9  H6   C5   H5   107.91  3.000
 EJ9  H7   C5   C3   111.01  3.000
 EJ9  H6   C5   C3   111.15  3.000
 EJ9  H5   C5   C3   110.40  3.000
 EJ9  H10  C6   H9   108.36  3.000
 EJ9  H10  C6   H8   107.85  3.000
 EJ9  H9   C6   H8   106.68  3.000
 EJ9  H10  C6   C3   110.96  3.000
 EJ9  H9   C6   C3   113.05  3.000
 EJ9  H8   C6   C3   109.74  3.000
 EJ9  C8   C9   N    118.56  3.000
 EJ9  N    C9   C10  119.37  3.000
 EJ9  C8   C9   C10  122.06  3.000
 EJ9  C23  C10  C11  120.68  3.000
 EJ9  C23  C10  C9   120.06  3.000
 EJ9  C11  C10  C9   119.26  3.000
 EJ9  C22  C11  C12  120.17  3.000
 EJ9  C22  C11  C10  120.57  3.000
 EJ9  C12  C11  C10  119.24  3.000
 EJ9  C7   C12  C13  120.42  3.000
 EJ9  C7   C12  C11  120.87  3.000
 EJ9  C13  C12  C11  118.70  3.000
 EJ9  C21  C13  C14  118.10  3.000
 EJ9  C14  C13  C12  121.02  3.000
 EJ9  C21  C13  C12  120.87  3.000
 EJ9  H11  C14  C15  119.12  3.000
 EJ9  H11  C14  C13  120.10  3.000
 EJ9  C15  C14  C13  120.78  3.000
 EJ9  C24  C23  C28  118.63  3.000
 EJ9  C28  C23  C10  120.85  3.000
 EJ9  C24  C23  C10  120.51  3.000
 EJ9  C24  C25  C30  120.26  3.000
 EJ9  C24  C25  C26  119.16  3.000
 EJ9  C30  C25  C26  120.58  3.000
 EJ9  C29  C26  C27  120.53  3.000
 EJ9  C27  C26  C25  118.85  3.000
 EJ9  C29  C26  C25  120.62  3.000
 EJ9  N    S    C31  105.11  3.000
 EJ9  C31  S    O5   107.75  3.000
 EJ9  N    S    O5   110.60  3.000
 EJ9  C31  S    O6   109.70  3.000
 EJ9  O5   S    O6   117.48  3.000
 EJ9  N    S    O6   105.53  3.000
 EJ9  H17  C31  H16  110.53  3.000
 EJ9  H17  C31  H15  109.81  3.000
 EJ9  H16  C31  H15  109.43  3.000
 EJ9  H17  C31  S    110.43  3.000
 EJ9  H16  C31  S    110.42  3.000
 EJ9  H15  C31  S    106.12  3.000
 EJ9  H18  N    S    109.50  3.000
 EJ9  H18  N    C9   114.77  3.000
 EJ9  S    N    C9   122.76  3.000
 EJ9  C7   C8   C32  123.60  3.000
 EJ9  C32  C8   C9   118.07  3.000
 EJ9  C7   C8   C9   118.30  3.000
 EJ9  H21  C32  H20  106.03  3.000
 EJ9  H21  C32  H19  106.97  3.000
 EJ9  H20  C32  H19  107.03  3.000
 EJ9  H21  C32  C8   114.01  3.000
 EJ9  H20  C32  C8   111.74  3.000
 EJ9  H19  C32  C8   110.66  3.000
 EJ9  H22  C28  C27  119.83  3.000
 EJ9  H22  C28  C23  120.09  3.000
 EJ9  C27  C28  C23  120.08  3.000
 EJ9  H23  C27  C28  119.40  3.000
 EJ9  H23  C27  C26  119.19  3.000
 EJ9  C28  C27  C26  121.41  3.000
 EJ9  H26  C29  H25  107.60  3.000
 EJ9  H26  C29  H24  106.62  3.000
 EJ9  H25  C29  H24  107.64  3.000
 EJ9  H26  C29  C26  111.79  3.000
 EJ9  H25  C29  C26  111.32  3.000
 EJ9  H24  C29  C26  111.61  3.000
 EJ9  H29  C30  H28  107.74  3.000
 EJ9  H29  C30  H27  107.64  3.000
 EJ9  H28  C30  H27  106.52  3.000
 EJ9  H29  C30  C25  111.40  3.000
 EJ9  H28  C30  C25  111.79  3.000
 EJ9  H27  C30  C25  111.50  3.000
 EJ9  H30  C24  C25  119.07  3.000
 EJ9  H30  C24  C23  119.05  3.000
 EJ9  C25  C24  C23  121.88  3.000
 EJ9  C8   C7   C12  120.24  3.000
 EJ9  C8   C7   C2   120.04  3.000
 EJ9  C12  C7   C2   119.64  3.000
 EJ9  C3   O3   C2   120.20  3.000
 EJ9  H31  O1   C1   109.56  3.000
 EJ9  H32  C21  C20  118.40  3.000
 EJ9  H32  C21  C13  119.20  3.000
 EJ9  C20  C21  C13  122.39  3.000
 EJ9  C19  C20  C16  120.44  3.000
 EJ9  C16  C20  C21  118.30  3.000
 EJ9  C19  C20  C21  121.25  3.000
 EJ9  O4   C16  C15  116.77  3.000
 EJ9  C15  C16  C20  120.18  3.000
 EJ9  O4   C16  C20  123.04  3.000
 EJ9  H33  C15  C16  119.46  3.000
 EJ9  H33  C15  C14  120.29  3.000
 EJ9  C16  C15  C14  120.24  3.000
 EJ9  H35  C19  H34  106.39  3.000
 EJ9  H35  C19  C18  111.01  3.000
 EJ9  H34  C19  C18  109.40  3.000
 EJ9  H35  C19  C20  109.86  3.000
 EJ9  H34  C19  C20  109.74  3.000
 EJ9  C18  C19  C20  110.36  3.000
 EJ9  H37  C18  H36  107.25  3.000
 EJ9  H37  C18  C17  109.22  3.000
 EJ9  H36  C18  C17  109.82  3.000
 EJ9  H37  C18  C19  110.90  3.000
 EJ9  H36  C18  C19  110.66  3.000
 EJ9  C17  C18  C19  108.97  3.000
 EJ9  H39  C17  H38  107.95  3.000
 EJ9  H39  C17  O4   109.30  3.000
 EJ9  H38  C17  O4   105.82  3.000
 EJ9  H39  C17  C18  110.00  3.000
 EJ9  H38  C17  C18  111.85  3.000
 EJ9  O4   C17  C18  111.75  3.000
 EJ9  C17  O4   C16  117.40  3.000
 EJ9  H14  C22  H13  107.99  3.000
 EJ9  H14  C22  H12  106.93  3.000
 EJ9  H13  C22  H12  107.05  3.000
 EJ9  H14  C22  C11  111.36  3.000
 EJ9  H13  C22  C11  111.68  3.000
 EJ9  H12  C22  C11  111.58  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  CONST_60  H31  O1   C1   C2    180.00   0.0  0
 EJ9  Var_01    C18  C19  C20  C21  -160.57  30.0  1
 EJ9  Var_02    C17  C18  C19  C20   -47.10  30.0  1
 EJ9  Var_03    C18  C17  O4   C16   -43.11  30.0  1
 EJ9  Var_04    O4   C17  C18  C19    61.07  30.0  1
 EJ9  Var_05    H19  C32  C8   C9    -61.96  30.0  2
 EJ9  Var_06    H12  C22  C11  C10   -95.36  30.0  2
 EJ9  Var_07    H24  C29  C26  C25    61.17  30.0  2
 EJ9  Var_08    H27  C30  C25  C26   -64.62  30.0  2
 EJ9  Var_09    O6   S    N    C9    133.56  30.0  3
 EJ9  Var_10    C6   C3   O3   C2     56.95  30.0  3
 EJ9  Var_11    H8   C6   C3   C4    -62.91  30.0  3
 EJ9  Var_12    H5   C5   C3   C4     59.36  30.0  3
 EJ9  Var_13    H2   C4   C3   C5    -57.55  30.0  3
 EJ9  Var_14    H15  C31  S    O6     64.75  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  N    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-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  N    0.020
 EJ9  plan-4  H18  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
 EJ9  plan-5  H31  0.020

