# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 11:11:58 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: methyl (2~{S})-3-[4-[3-(4-methoxy-2-oxidanyl-phenyl)prop-2-ynoyloxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@H](Cc1ccc(OC(=O)C#Cc2ccc(OC)cc2O)cc1)Nc3ccccc3C(=O)c4ccccc4
#
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
 EB6  EB6  'methyl (2~{S})-3-[4-[3-(4-methoxy-2-oxidanyl-phenyl)prop-2-ynoyloxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate'  ligand  68  41  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EB6
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
 EB6  C4   C  CR16  0  -0.261  -3.1880  -2.9704  -1.1576
 EB6  C2   C  CR16  0  -0.246  -4.5981  -2.3688  -3.0091
 EB6  O4   O  O     0  -0.403   2.8022   1.2341  -2.4503
 EB6  C23  C  C     0   0.351   3.1136   0.8333  -1.3609
 EB6  C24  C  CSP   0  -0.134   4.4427   0.4904  -0.9668
 EB6  C25  C  CSP   0   0.347   5.5895   0.2383  -0.6826
 EB6  C26  C  CR6   0  -0.238   6.9201  -0.0612  -0.3278
 EB6  C31  C  CR6   0   0.385   7.9525   0.0376  -1.2824
 EB6  O6   O  OH1   0  -0.603   7.6070   0.4145  -2.5157
 EB6  C30  C  CR16  0  -0.488   9.2567  -0.2521  -0.9233
 EB6  C29  C  CR6   0   0.419   9.5587  -0.6442   0.3820
 EB6  O5   O  O2    0  -0.459  10.8453  -0.9020   0.6255
 EB6  C32  C  CH3   0  -0.442  11.2308  -1.3203   1.9246
 EB6  C28  C  CR16  0  -0.405   8.5439  -0.7467   1.3407
 EB6  C27  C  CR16  0  -0.250   7.2470  -0.4555   0.9727
 EB6  C20  C  CR6   0   0.344   0.9251   0.9833  -0.5635
 EB6  C19  C  CR16  0  -0.293   0.0765   0.0837  -1.1831
 EB6  C18  C  CR16  0  -0.319  -1.2605   0.4202  -1.3390
 EB6  C21  C  CR16  0  -0.290   0.4650   2.2064  -0.1075
 EB6  C22  C  CR16  0  -0.305  -0.8742   2.5255  -0.2693
 EB6  C16  C  CR6   0   0.166  -1.7536   1.6397  -0.8853
 EB6  C15  C  CH2   0  -0.575  -3.2084   1.9865  -1.0234
 EB6  C13  C  CH1   0  -0.202  -3.9797   1.7679   0.2916
 EB6  C14  C  C     0   0.583  -5.4432   2.1307   0.0461
 EB6  O2   O  O     0  -0.422  -6.3015   1.3347  -0.2293
 EB6  O1   O  O2    0  -0.449  -5.6309   3.4363   0.1343
 EB6  C17  C  CH3   0  -0.427  -6.9380   3.9385  -0.1565
 EB6  N    N  NH1   0  -0.681  -3.8190   0.4082   0.7122
 EB6  C12  C  CR6   0   0.367  -4.3944  -0.0986   1.8495
 EB6  C11  C  CR16  0  -0.343  -4.8961   0.7642   2.8371
 EB6  C10  C  CR16  0  -0.238  -5.4204   0.2744   4.0180
 EB6  C9   C  CR16  0  -0.282  -5.4562  -1.0917   4.2718
 EB6  C8   C  CR16  0  -0.269  -4.9430  -1.9518   3.3207
 EB6  C7   C  CR6   0  -0.122  -4.4296  -1.4898   2.1069
 EB6  C6   C  C     0   0.374  -3.8678  -2.5223   1.1945
 EB6  O    O  O     0  -0.386  -3.2266  -3.4518   1.6448
 EB6  C5   C  CR6   0  -0.124  -4.1292  -2.4476  -0.2689
 EB6  C    C  CR16  0  -0.252  -5.3122  -1.8977  -0.7630
 EB6  C3   C  CR16  0  -0.244  -3.4173  -2.9190  -2.5227
 EB6  C1   C  CR16  0  -0.235  -5.5470  -1.8653  -2.1292
 EB6  H1   H  HCR6  0   0.270  -2.2666  -3.3944  -0.7800
 EB6  H2   H  HCR6  0   0.269  -4.7771  -2.3311  -4.0756
 EB6  H3   H  HOH1  0   0.485   8.3795   0.4491  -3.0926
 EB6  H4   H  HCR6  0   0.289  10.0549  -0.1798  -1.6534
 EB6  H5   H  HCH3  0   0.237  11.0169  -0.5569   2.6756
 EB6  H6   H  HCH3  0   0.237  10.7386  -2.2519   2.2105
 EB6  H7   H  HCH3  0   0.266  12.3040  -1.4852   1.8855
 EB6  H8   H  HCR6  0   0.289   8.7490  -1.0450   2.3586
 EB6  H9   H  HCR6  0   0.277   6.4575  -0.5308   1.7083
 EB6  H10  H  HCR6  0   0.277   0.4461  -0.8704  -1.5361
 EB6  H11  H  HCR6  0   0.252  -1.9216  -0.2800  -1.8375
 EB6  H12  H  HCR6  0   0.277   1.1417   2.9017   0.3723
 EB6  H13  H  HCR6  0   0.263  -1.2337   3.4838   0.0859
 EB6  H14  H  HCH2  0   0.295  -3.3200   3.0297  -1.3212
 EB6  H15  H  HCH2  0   0.273  -3.6661   1.3834  -1.8130
 EB6  H16  H  HCH1  0   0.292  -3.5668   2.4465   1.0446
 EB6  H17  H  HCH3  0   0.243  -7.2241   3.7206  -1.1849
 EB6  H18  H  HCH3  0   0.243  -7.6816   3.5214   0.5215
 EB6  H19  H  HCH3  0   0.256  -6.8829   5.0136  -0.0164
 EB6  H20  H  HNH1  0   0.395  -3.6868  -0.2434  -0.0430
 EB6  H21  H  HCR6  0   0.272  -4.8659   1.8361   2.6948
 EB6  H22  H  HCR6  0   0.264  -5.8027   0.9737   4.7506
 EB6  H23  H  HCR6  0   0.255  -5.8711  -1.4746   5.1936
 EB6  H24  H  HCR6  0   0.262  -4.9565  -3.0184   3.5059
 EB6  H25  H  HCR6  0   0.270  -6.0494  -1.4920  -0.0819
 EB6  H26  H  HCR6  0   0.268  -2.6762  -3.3075  -3.2084
 EB6  H27  H  HCR6  0   0.268  -6.4679  -1.4411  -2.5055
 EB6  O3   O  O2    0  -0.492   2.2529   0.6503  -0.3474

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
 EB6  O5   C29  single    1.335  0.020  1.335
 EB6  O5   C32  single    1.418  0.020  1.418
 EB6  C30  C29  aromatic  1.396  0.020  1.396
 EB6  C30  C31  aromatic  1.383  0.020  1.383
 EB6  O6   C31  single    1.335  0.020  1.335
 EB6  C29  C28  aromatic  1.400  0.020  1.400
 EB6  C31  C26  aromatic  1.410  0.020  1.410
 EB6  C28  C27  aromatic  1.379  0.020  1.379
 EB6  C26  C27  aromatic  1.398  0.020  1.398
 EB6  C26  C25  single    1.409  0.020  1.409
 EB6  C1   C2   aromatic  1.389  0.020  1.389
 EB6  C1   C    aromatic  1.387  0.020  1.387
 EB6  C2   C3   aromatic  1.391  0.020  1.391
 EB6  C25  C24  triple    1.208  0.020  1.208
 EB6  O4   C23  double    1.202  0.020  1.202
 EB6  C24  C23  single    1.428  0.020  1.428
 EB6  C23  O3   single    1.342  0.020  1.342
 EB6  C    C5   aromatic  1.395  0.020  1.395
 EB6  C3   C4   aromatic  1.385  0.020  1.385
 EB6  O3   C20  single    1.386  0.020  1.386
 EB6  C5   C4   aromatic  1.396  0.020  1.396
 EB6  C5   C6   single    1.488  0.020  1.488
 EB6  C19  C20  aromatic  1.383  0.020  1.383
 EB6  C19  C18  aromatic  1.388  0.020  1.388
 EB6  C20  C21  aromatic  1.384  0.020  1.384
 EB6  C6   O    double    1.216  0.020  1.216
 EB6  C6   C7   single    1.488  0.020  1.488
 EB6  C8   C7   aromatic  1.397  0.020  1.397
 EB6  C8   C9   aromatic  1.381  0.020  1.381
 EB6  C18  C16  aromatic  1.391  0.020  1.391
 EB6  C7   C12  aromatic  1.415  0.020  1.415
 EB6  C21  C22  aromatic  1.386  0.020  1.386
 EB6  C9   C10  aromatic  1.390  0.020  1.390
 EB6  C16  C22  aromatic  1.392  0.020  1.392
 EB6  C16  C15  single    1.502  0.020  1.502
 EB6  C12  N    single    1.372  0.020  1.372
 EB6  C12  C11  aromatic  1.404  0.020  1.404
 EB6  N    C13  single    1.432  0.020  1.432
 EB6  C10  C11  aromatic  1.382  0.020  1.382
 EB6  C15  C13  single    1.540  0.020  1.540
 EB6  C13  C14  single    1.528  0.020  1.528
 EB6  C14  O1   single    1.322  0.020  1.322
 EB6  C14  O2   double    1.203  0.020  1.203
 EB6  O1   C17  single    1.430  0.020  1.430
 EB6  C4   H1   single    0.930  0.020  1.080
 EB6  C2   H2   single    0.930  0.020  1.080
 EB6  O6   H3   single    0.850  0.020  0.980
 EB6  C30  H4   single    0.930  0.020  1.080
 EB6  C32  H5   single    0.970  0.020  1.090
 EB6  C32  H6   single    0.970  0.020  1.090
 EB6  C32  H7   single    0.970  0.020  1.090
 EB6  C28  H8   single    0.930  0.020  1.080
 EB6  C27  H9   single    0.930  0.020  1.080
 EB6  C19  H10  single    0.930  0.020  1.080
 EB6  C18  H11  single    0.930  0.020  1.080
 EB6  C21  H12  single    0.930  0.020  1.080
 EB6  C22  H13  single    0.930  0.020  1.080
 EB6  C15  H14  single    0.970  0.020  1.090
 EB6  C15  H15  single    0.970  0.020  1.090
 EB6  C13  H16  single    0.970  0.020  1.090
 EB6  C17  H17  single    0.970  0.020  1.090
 EB6  C17  H18  single    0.970  0.020  1.090
 EB6  C17  H19  single    0.970  0.020  1.090
 EB6  N    H20  single    0.890  0.020  1.040
 EB6  C11  H21  single    0.930  0.020  1.080
 EB6  C10  H22  single    0.930  0.020  1.080
 EB6  C9   H23  single    0.930  0.020  1.080
 EB6  C8   H24  single    0.930  0.020  1.080
 EB6  C    H25  single    0.930  0.020  1.080
 EB6  C3   H26  single    0.930  0.020  1.080
 EB6  C1   H27  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
 EB6  H1   C4   C3   119.95  3.000
 EB6  H1   C4   C5   119.91  3.000
 EB6  C3   C4   C5   120.12  3.000
 EB6  H2   C2   C1   119.93  3.000
 EB6  H2   C2   C3   119.93  3.000
 EB6  C1   C2   C3   120.14  3.000
 EB6  O3   C23  C24  110.84  3.000
 EB6  O3   C23  O4   124.32  3.000
 EB6  C24  C23  O4   124.85  3.000
 EB6  C25  C24  C23  180.00  3.000
 EB6  C26  C25  C24  180.00  3.000
 EB6  C27  C26  C31  118.60  3.000
 EB6  C27  C26  C25  120.99  3.000
 EB6  C31  C26  C25  120.41  3.000
 EB6  C30  C31  O6   122.88  3.000
 EB6  O6   C31  C26  117.12  3.000
 EB6  C30  C31  C26  120.00  3.000
 EB6  H3   O6   C31  110.81  3.000
 EB6  H4   C30  C29  119.29  3.000
 EB6  H4   C30  C31  120.35  3.000
 EB6  C29  C30  C31  120.37  3.000
 EB6  C28  C29  O5   124.04  3.000
 EB6  C28  C29  C30  120.27  3.000
 EB6  O5   C29  C30  115.68  3.000
 EB6  C32  O5   C29  119.09  3.000
 EB6  H7   C32  H6   108.98  3.000
 EB6  H7   C32  H5   108.92  3.000
 EB6  H6   C32  H5   109.15  3.000
 EB6  H7   C32  O5   106.28  3.000
 EB6  H6   C32  O5   111.66  3.000
 EB6  H5   C32  O5   111.75  3.000
 EB6  H8   C28  C27  119.22  3.000
 EB6  H8   C28  C29  121.86  3.000
 EB6  C27  C28  C29  118.91  3.000
 EB6  H9   C27  C28  119.35  3.000
 EB6  H9   C27  C26  118.80  3.000
 EB6  C28  C27  C26  121.85  3.000
 EB6  C21  C20  C19  121.23  3.000
 EB6  C21  C20  O3   118.65  3.000
 EB6  C19  C20  O3   120.08  3.000
 EB6  H10  C19  C18  120.41  3.000
 EB6  H10  C19  C20  120.66  3.000
 EB6  C18  C19  C20  118.93  3.000
 EB6  H11  C18  C16  119.99  3.000
 EB6  H11  C18  C19  118.85  3.000
 EB6  C16  C18  C19  121.16  3.000
 EB6  H12  C21  C22  120.52  3.000
 EB6  H12  C21  C20  120.39  3.000
 EB6  C22  C21  C20  119.09  3.000
 EB6  H13  C22  C16  119.89  3.000
 EB6  H13  C22  C21  119.08  3.000
 EB6  C16  C22  C21  121.03  3.000
 EB6  C15  C16  C22  120.38  3.000
 EB6  C15  C16  C18  121.04  3.000
 EB6  C22  C16  C18  118.57  3.000
 EB6  H15  C15  H14  106.70  3.000
 EB6  H15  C15  C13  109.18  3.000
 EB6  H14  C15  C13  108.52  3.000
 EB6  H15  C15  C16  110.14  3.000
 EB6  H14  C15  C16  110.19  3.000
 EB6  C13  C15  C16  111.95  3.000
 EB6  H16  C13  N    110.13  3.000
 EB6  H16  C13  C14  108.95  3.000
 EB6  N    C13  C14  112.34  3.000
 EB6  H16  C13  C15  108.09  3.000
 EB6  C14  C13  C15  108.00  3.000
 EB6  N    C13  C15  109.22  3.000
 EB6  O1   C14  O2   124.59  3.000
 EB6  O2   C14  C13  124.29  3.000
 EB6  O1   C14  C13  111.09  3.000
 EB6  C17  O1   C14  117.59  3.000
 EB6  H19  C17  H18  109.48  3.000
 EB6  H19  C17  H17  109.47  3.000
 EB6  H18  C17  H17  109.37  3.000
 EB6  H19  C17  O1   105.97  3.000
 EB6  H18  C17  O1   111.28  3.000
 EB6  H17  C17  O1   111.21  3.000
 EB6  H20  N    C12  115.99  3.000
 EB6  H20  N    C13  114.15  3.000
 EB6  C12  N    C13  123.17  3.000
 EB6  C7   C12  C11  117.86  3.000
 EB6  C11  C12  N    120.40  3.000
 EB6  C7   C12  N    121.63  3.000
 EB6  H21  C11  C10  118.31  3.000
 EB6  H21  C11  C12  120.42  3.000
 EB6  C10  C11  C12  121.26  3.000
 EB6  H22  C10  C9   120.15  3.000
 EB6  H22  C10  C11  118.91  3.000
 EB6  C9   C10  C11  120.95  3.000
 EB6  H23  C9   C8   120.61  3.000
 EB6  H23  C9   C10  120.92  3.000
 EB6  C8   C9   C10  118.47  3.000
 EB6  H24  C8   C7   118.63  3.000
 EB6  H24  C8   C9   119.41  3.000
 EB6  C7   C8   C9   121.94  3.000
 EB6  C6   C7   C8   116.24  3.000
 EB6  C8   C7   C12  119.50  3.000
 EB6  C6   C7   C12  124.14  3.000
 EB6  C5   C6   O    119.68  3.000
 EB6  O    C6   C7   120.17  3.000
 EB6  C5   C6   C7   120.11  3.000
 EB6  C    C5   C6   121.13  3.000
 EB6  C6   C5   C4   119.25  3.000
 EB6  C    C5   C4   119.60  3.000
 EB6  H25  C    C1   119.73  3.000
 EB6  H25  C    C5   120.16  3.000
 EB6  C1   C    C5   120.11  3.000
 EB6  H26  C3   C2   120.13  3.000
 EB6  H26  C3   C4   119.87  3.000
 EB6  C2   C3   C4   120.00  3.000
 EB6  H27  C1   C    119.75  3.000
 EB6  H27  C1   C2   120.25  3.000
 EB6  C    C1   C2   120.01  3.000
 EB6  C20  O3   C23  117.64  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
 EB6  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 EB6  CONST_02  C1   C    C5   C4      0.00   0.0  0
 EB6  CONST_03  C5   C    C1   C2      0.00   0.0  0
 EB6  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 EB6  CONST_05  C29  C30  C31  C26     0.00   0.0  0
 EB6  CONST_06  C29  C28  C27  C26     0.00   0.0  0
 EB6  CONST_07  C28  C29  C30  C31     0.00   0.0  0
 EB6  CONST_08  C28  C27  C26  C31     0.00   0.0  0
 EB6  CONST_09  C27  C28  C29  C30     0.00   0.0  0
 EB6  CONST_10  C27  C26  C31  C30     0.00   0.0  0
 EB6  CONST_11  C16  C18  C19  C20     0.00   0.0  0
 EB6  CONST_12  C16  C22  C21  C20     0.00   0.0  0
 EB6  CONST_13  C22  C21  C20  C19     0.00   0.0  0
 EB6  CONST_14  C22  C16  C18  C19     0.00   0.0  0
 EB6  CONST_15  C21  C20  C19  C18     0.00   0.0  0
 EB6  CONST_16  C21  C22  C16  C18     0.00   0.0  0
 EB6  CONST_17  C9   C8   C7   C12     0.00   0.0  0
 EB6  CONST_18  C9   C10  C11  C12     0.00   0.0  0
 EB6  CONST_19  C8   C7   C12  C11     0.00   0.0  0
 EB6  CONST_20  C8   C9   C10  C11     0.00   0.0  0
 EB6  CONST_21  C7   C8   C9   C10     0.00   0.0  0
 EB6  CONST_22  C7   C12  C11  C10     0.00   0.0  0
 EB6  CONST_23  C3   C2   C1   C       0.00   0.0  0
 EB6  CONST_24  C3   C4   C5   C       0.00   0.0  0
 EB6  CONST_25  C30  C31  C26  C25   180.00   0.0  0
 EB6  CONST_26  C28  C27  C26  C25   180.00   0.0  0
 EB6  CONST_27  O5   C29  C30  C31   180.00   0.0  0
 EB6  CONST_28  C29  C30  C31  O6    180.00   0.0  0
 EB6  CONST_29  C27  C26  C31  O6    180.00   0.0  0
 EB6  CONST_30  C27  C28  C29  O5    180.00   0.0  0
 EB6  CONST_31  C18  C19  C20  O3    180.00   0.0  0
 EB6  CONST_32  C22  C21  C20  O3    180.00   0.0  0
 EB6  CONST_33  C15  C16  C18  C19   180.00   0.0  0
 EB6  CONST_34  C15  C16  C22  C21   180.00   0.0  0
 EB6  CONST_35  C8   C7   C12  N     180.00   0.0  0
 EB6  CONST_36  C10  C11  C12  N     180.00   0.0  0
 EB6  CONST_37  C6   C7   C12  C11   180.00   0.0  0
 EB6  CONST_38  C6   C7   C8   C9    180.00   0.0  0
 EB6  CONST_39  C1   C    C5   C6    180.00   0.0  0
 EB6  CONST_40  C3   C4   C5   C6    180.00   0.0  0
 EB6  CONST_41  H2   C2   C3   C4    180.00   0.0  0
 EB6  CONST_42  H25  C    C5   C4    180.00   0.0  0
 EB6  CONST_43  H1   C4   C3   C2    180.00   0.0  0
 EB6  CONST_44  H4   C30  C31  C26   180.00   0.0  0
 EB6  CONST_45  H8   C28  C27  C26   180.00   0.0  0
 EB6  CONST_46  H9   C27  C26  C31   180.00   0.0  0
 EB6  CONST_47  H11  C18  C19  C20   180.00   0.0  0
 EB6  CONST_48  H13  C22  C21  C20   180.00   0.0  0
 EB6  CONST_49  H12  C21  C20  C19   180.00   0.0  0
 EB6  CONST_50  H10  C19  C20  C21   180.00   0.0  0
 EB6  CONST_51  H24  C8   C7   C12   180.00   0.0  0
 EB6  CONST_52  H22  C10  C11  C12   180.00   0.0  0
 EB6  CONST_53  H23  C9   C10  C11   180.00   0.0  0
 EB6  CONST_54  H21  C11  C10  C9    180.00   0.0  0
 EB6  CONST_55  H27  C1   C    C5    180.00   0.0  0
 EB6  CONST_56  H26  C3   C4   C5    180.00   0.0  0
 EB6  CONST_57  C7   C12  N    C13   180.00   0.0  0
 EB6  CONST_59  H20  N    C12  C11   180.00   0.0  0
 EB6  Var_01    C7   C6   C5   C4    150.91  30.0  2
 EB6  Var_02    C5   C6   C7   C12   -45.11  30.0  2
 EB6  Var_03    C19  C20  O3   C23    83.36  30.0  2
 EB6  Var_04    C28  C29  O5   C32     0.67  30.0  2
 EB6  Var_05    C13  C15  C16  C18   100.06  30.0  2
 EB6  Var_06    H5   C32  O5   C29   -62.20  30.0  3
 EB6  Var_07    O3   C23  C24  C25  -158.35  30.0  3
 EB6  Var_08    H17  C17  O1   C14   -61.78  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
 EB6  chir_01  C13  N  C15  C14  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
 EB6  plan-1  C24  0.020
 EB6  plan-1  C25  0.020
 EB6  plan-1  C26  0.020
 EB6  plan-1  C31  0.020
 EB6  plan-1  O6   0.020
 EB6  plan-1  C30  0.020
 EB6  plan-1  C29  0.020
 EB6  plan-1  O5   0.020
 EB6  plan-1  C28  0.020
 EB6  plan-1  C27  0.020
 EB6  plan-1  H4   0.020
 EB6  plan-1  H8   0.020
 EB6  plan-1  H9   0.020
 EB6  plan-2  C13  0.020
 EB6  plan-2  C14  0.020
 EB6  plan-2  O2   0.020
 EB6  plan-2  O1   0.020
 EB6  plan-3  C20  0.020
 EB6  plan-3  C19  0.020
 EB6  plan-3  C18  0.020
 EB6  plan-3  C21  0.020
 EB6  plan-3  C22  0.020
 EB6  plan-3  C16  0.020
 EB6  plan-3  C15  0.020
 EB6  plan-3  H10  0.020
 EB6  plan-3  H11  0.020
 EB6  plan-3  H12  0.020
 EB6  plan-3  H13  0.020
 EB6  plan-3  O3   0.020
 EB6  plan-4  N    0.020
 EB6  plan-4  C12  0.020
 EB6  plan-4  C11  0.020
 EB6  plan-4  C10  0.020
 EB6  plan-4  C9   0.020
 EB6  plan-4  C8   0.020
 EB6  plan-4  C7   0.020
 EB6  plan-4  C6   0.020
 EB6  plan-4  H21  0.020
 EB6  plan-4  H22  0.020
 EB6  plan-4  H23  0.020
 EB6  plan-4  H24  0.020
 EB6  plan-5  C4   0.020
 EB6  plan-5  C2   0.020
 EB6  plan-5  C6   0.020
 EB6  plan-5  C5   0.020
 EB6  plan-5  C    0.020
 EB6  plan-5  C3   0.020
 EB6  plan-5  C1   0.020
 EB6  plan-5  H1   0.020
 EB6  plan-5  H2   0.020
 EB6  plan-5  H25  0.020
 EB6  plan-5  H26  0.020
 EB6  plan-5  H27  0.020
 EB6  plan-6  C13  0.020
 EB6  plan-6  N    0.020
 EB6  plan-6  C12  0.020
 EB6  plan-6  H20  0.020
 EB6  plan-7  C7   0.020
 EB6  plan-7  C6   0.020
 EB6  plan-7  O    0.020
 EB6  plan-7  C5   0.020
 EB6  plan-8  O4   0.020
 EB6  plan-8  C23  0.020
 EB6  plan-8  C24  0.020
 EB6  plan-8  O3   0.020

