# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 00:48:57 2021
#   Inital geometry file: a 165 line input string
#   Ligand name: 4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2sc(cc2cc1CCCc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(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
 QAV  QAV  '4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid)'  ligand  67  39  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QAV
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
 QAV  O5   O  OH1   0  -0.587  45.8213   7.4593  -21.2929
 QAV  C23  C  C     0   0.544  44.8924   8.3130  -20.8805
 QAV  O4   O  O     0  -0.456  44.9969   9.5094  -20.9986
 QAV  C22  C  CH2   0  -0.567  43.6841   7.6181  -20.3116
 QAV  C21  C  CH2   0  -0.591  43.9759   6.2996  -19.6169
 QAV  C20  C  C     0   0.413  44.9649   6.4514  -18.4883
 QAV  O3   O  O     0  -0.410  45.3645   7.5437  -18.1307
 QAV  C19  C  CR5   0  -0.278  45.4413   5.2392  -17.8373
 QAV  C18  C  CR15  0  -0.242  45.1109   3.9441  -18.0932
 QAV  S1   S  S2    0   0.258  46.6695   5.3975  -16.6170
 QAV  C24  C  CR56  0  -0.202  46.7624   3.6803  -16.4552
 QAV  C17  C  CR56  0   0.230  45.8584   3.0270  -17.3051
 QAV  C16  C  CR16  0  -0.344  45.8476   1.6258  -17.3316
 QAV  C25  C  CR16  0  -0.419  47.6339   2.9687  -15.6336
 QAV  C26  C  CR6   0   0.358  47.6159   1.5856  -15.7058
 QAV  O6   O  O2    0  -0.461  48.4439   0.8004  -14.9949
 QAV  C27  C  CH3   0  -0.439  49.4136   1.4051  -14.1650
 QAV  C15  C  CR6   0   0.039  46.7270   0.8942  -16.5726
 QAV  C14  C  CH2   0  -0.488  46.8184  -0.5976  -16.7445
 QAV  C13  C  CH2   0  -0.447  47.9884  -1.0644  -17.6237
 QAV  C12  C  CH2   0  -0.482  47.8992  -0.6612  -19.0992
 QAV  C10  C  CR6   0   0.016  48.0676   0.8147  -19.3831
 QAV  C11  C  CR16  0  -0.343  48.9983   1.5564  -18.6974
 QAV  C    C  CR56  0   0.241  49.0867   2.9439  -18.8585
 QAV  C9   C  CR6   0   0.360  47.2429   1.4812  -20.3300
 QAV  O7   O  O2    0  -0.463  46.3673   0.7007  -20.9878
 QAV  C28  C  CH3   0  -0.438  45.4440   1.2999  -21.8729
 QAV  C8   C  CR16  0  -0.426  47.3239   2.8508  -20.5325
 QAV  C7   C  CR56  0  -0.200  48.2316   3.5779  -19.7689
 QAV  S    S  S2    0   0.239  48.4243   5.2957  -19.7395
 QAV  C2   C  CR5   0  -0.278  49.6349   5.1641  -18.4922
 QAV  C1   C  CR15  0  -0.236  49.8860   3.8742  -18.1406
 QAV  C3   C  C     0   0.411  50.1517   6.3953  -17.9107
 QAV  O    O  O     0  -0.413  49.7153   7.4720  -18.2728
 QAV  C4   C  CH2   0  -0.578  51.2546   6.2971  -16.8831
 QAV  C5   C  CH2   0  -0.585  51.2031   7.4180  -15.8636
 QAV  C6   C  C     0   0.556  49.9830   7.3270  -14.9867
 QAV  O1   O  OH1   0  -0.596  49.8149   8.4234  -14.2549
 QAV  O2   O  O     0  -0.429  49.2477   6.3734  -14.9298
 QAV  H1   H  HOH1  0   0.478  46.5760   7.9403  -21.6632
 QAV  H2   H  HCH2  0   0.276  43.1780   8.3141  -19.6440
 QAV  H3   H  HCH2  0   0.297  42.9953   7.4343  -21.1419
 QAV  H4   H  HCH2  0   0.297  43.0459   5.8923  -19.2095
 QAV  H5   H  HCH2  0   0.273  44.3393   5.5519  -20.3244
 QAV  H6   H  HCR5  0   0.268  44.3795   3.6419  -18.8309
 QAV  H7   H  HCR6  0   0.250  45.1641   1.1139  -17.9999
 QAV  H8   H  HCR6  0   0.278  48.3252   3.5017  -14.9953
 QAV  H9   H  HCH3  0   0.264  49.9776   0.5965  -13.7071
 QAV  H10  H  HCH3  0   0.224  50.1019   2.0340  -14.7366
 QAV  H11  H  HCH3  0   0.231  48.9580   2.0080  -13.3756
 QAV  H12  H  HCH2  0   0.239  45.8872  -0.9512  -17.1944
 QAV  H13  H  HCH2  0   0.245  46.8962  -1.0950  -15.7755
 QAV  H14  H  HCH2  0   0.241  48.0048  -2.1566  -17.5884
 QAV  H15  H  HCH2  0   0.232  48.9371  -0.7486  -17.1852
 QAV  H16  H  HCH2  0   0.242  46.9436  -1.0116  -19.4910
 QAV  H17  H  HCH2  0   0.254  48.6619  -1.2183  -19.6528
 QAV  H18  H  HCR6  0   0.250  49.6443   1.0757  -17.9729
 QAV  H19  H  HCH3  0   0.265  44.8222   0.4973  -22.2613
 QAV  H20  H  HCH3  0   0.224  44.8043   2.0260  -21.3628
 QAV  H21  H  HCH3  0   0.231  45.9423   1.7953  -22.7099
 QAV  H22  H  HCR6  0   0.280  46.6786   3.3605  -21.2350
 QAV  H23  H  HCR5  0   0.265  50.5891   3.5823  -17.3731
 QAV  H24  H  HCH2  0   0.264  51.2508   5.3292  -16.3846
 QAV  H25  H  HCH2  0   0.299  52.2014   6.3497  -17.4301
 QAV  H26  H  HCH2  0   0.303  52.0843   7.3681  -15.2177
 QAV  H27  H  HCH2  0   0.282  51.2383   8.3974  -16.3427
 QAV  H28  H  HOH1  0   0.479  49.0383   8.3265  -13.6838

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
 QAV  O4   C23  double    1.207  0.020  1.207
 QAV  C28  O7   single    1.412  0.020  1.412
 QAV  C23  O5   single    1.327  0.020  1.327
 QAV  C23  C22  single    1.505  0.020  1.505
 QAV  O7   C9   single    1.345  0.020  1.345
 QAV  C8   C9   aromatic  1.387  0.020  1.387
 QAV  C8   C7   aromatic  1.391  0.020  1.391
 QAV  C22  C21  single    1.519  0.020  1.519
 QAV  C9   C10  aromatic  1.422  0.020  1.422
 QAV  S    C7   aromatic  1.729  0.020  1.729
 QAV  S    C2   aromatic  1.743  0.020  1.743
 QAV  C7   C    aromatic  1.401  0.020  1.401
 QAV  C10  C12  single    1.512  0.020  1.512
 QAV  C10  C11  aromatic  1.373  0.020  1.373
 QAV  C12  C13  single    1.532  0.020  1.532
 QAV  C21  C20  single    1.508  0.020  1.508
 QAV  C    C11  aromatic  1.400  0.020  1.400
 QAV  C    C1   aromatic  1.421  0.020  1.421
 QAV  C2   C1   aromatic  1.360  0.020  1.360
 QAV  C2   C3   single    1.456  0.020  1.456
 QAV  O    C3   double    1.217  0.020  1.217
 QAV  C20  O3   double    1.217  0.020  1.217
 QAV  C20  C19  single    1.456  0.020  1.456
 QAV  C18  C19  aromatic  1.361  0.020  1.361
 QAV  C18  C17  aromatic  1.422  0.020  1.422
 QAV  C3   C4   single    1.511  0.020  1.511
 QAV  C19  S1   aromatic  1.739  0.020  1.739
 QAV  C13  C14  single    1.536  0.020  1.536
 QAV  C16  C17  aromatic  1.401  0.020  1.401
 QAV  C16  C15  aromatic  1.373  0.020  1.373
 QAV  C17  C24  aromatic  1.402  0.020  1.402
 QAV  C14  C15  single    1.505  0.020  1.505
 QAV  C4   C5   single    1.516  0.020  1.516
 QAV  C15  C26  aromatic  1.421  0.020  1.421
 QAV  S1   C24  aromatic  1.727  0.020  1.727
 QAV  C24  C25  aromatic  1.393  0.020  1.393
 QAV  C26  C25  aromatic  1.385  0.020  1.385
 QAV  C26  O6   single    1.344  0.020  1.344
 QAV  C5   C6   single    1.505  0.020  1.505
 QAV  O6   C27  single    1.412  0.020  1.412
 QAV  O2   C6   double    1.206  0.020  1.206
 QAV  C6   O1   single    1.329  0.020  1.329
 QAV  O5   H1   single    0.850  0.020  0.980
 QAV  C22  H2   single    0.970  0.020  1.090
 QAV  C22  H3   single    0.970  0.020  1.090
 QAV  C21  H4   single    0.970  0.020  1.090
 QAV  C21  H5   single    0.970  0.020  1.090
 QAV  C18  H6   single    0.930  0.020  1.080
 QAV  C16  H7   single    0.930  0.020  1.080
 QAV  C25  H8   single    0.930  0.020  1.080
 QAV  C27  H9   single    0.970  0.020  1.090
 QAV  C27  H10  single    0.970  0.020  1.090
 QAV  C27  H11  single    0.970  0.020  1.090
 QAV  C14  H12  single    0.970  0.020  1.090
 QAV  C14  H13  single    0.970  0.020  1.090
 QAV  C13  H14  single    0.970  0.020  1.090
 QAV  C13  H15  single    0.970  0.020  1.090
 QAV  C12  H16  single    0.970  0.020  1.090
 QAV  C12  H17  single    0.970  0.020  1.090
 QAV  C11  H18  single    0.930  0.020  1.080
 QAV  C28  H19  single    0.970  0.020  1.090
 QAV  C28  H20  single    0.970  0.020  1.090
 QAV  C28  H21  single    0.970  0.020  1.090
 QAV  C8   H22  single    0.930  0.020  1.080
 QAV  C1   H23  single    0.930  0.020  1.080
 QAV  C4   H24  single    0.970  0.020  1.090
 QAV  C4   H25  single    0.970  0.020  1.090
 QAV  C5   H26  single    0.970  0.020  1.090
 QAV  C5   H27  single    0.970  0.020  1.090
 QAV  O1   H28  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
 QAV  H1   O5   C23  110.16  3.000
 QAV  C22  C23  O4   124.34  3.000
 QAV  C22  C23  O5   112.47  3.000
 QAV  O4   C23  O5   123.14  3.000
 QAV  H3   C22  H2   106.25  3.000
 QAV  H3   C22  C21  108.80  3.000
 QAV  H2   C22  C21  111.33  3.000
 QAV  H3   C22  C23  107.22  3.000
 QAV  H2   C22  C23  108.04  3.000
 QAV  C21  C22  C23  114.80  3.000
 QAV  H5   C21  H4   105.63  3.000
 QAV  H5   C21  C20  109.61  3.000
 QAV  H4   C21  C20  108.44  3.000
 QAV  H5   C21  C22  111.23  3.000
 QAV  H4   C21  C22  109.29  3.000
 QAV  C20  C21  C22  112.39  3.000
 QAV  C19  C20  O3   120.56  3.000
 QAV  C19  C20  C21  117.73  3.000
 QAV  O3   C20  C21  121.71  3.000
 QAV  S1   C19  C18  112.96  3.000
 QAV  S1   C19  C20  117.98  3.000
 QAV  C18  C19  C20  128.96  3.000
 QAV  H6   C18  C17  123.59  3.000
 QAV  H6   C18  C19  123.93  3.000
 QAV  C17  C18  C19  112.47  3.000
 QAV  C24  S1   C19   90.76  3.000
 QAV  C25  C24  C17  121.52  3.000
 QAV  C25  C24  S1   126.63  3.000
 QAV  C17  C24  S1   111.82  3.000
 QAV  C16  C17  C24  118.83  3.000
 QAV  C24  C17  C18  111.99  3.000
 QAV  C16  C17  C18  129.09  3.000
 QAV  H7   C16  C15  119.54  3.000
 QAV  H7   C16  C17  119.24  3.000
 QAV  C15  C16  C17  121.16  3.000
 QAV  H8   C25  C26  122.09  3.000
 QAV  H8   C25  C24  119.75  3.000
 QAV  C26  C25  C24  118.11  3.000
 QAV  C15  C26  O6   115.06  3.000
 QAV  O6   C26  C25  123.20  3.000
 QAV  C15  C26  C25  121.72  3.000
 QAV  C27  O6   C26  118.91  3.000
 QAV  H11  C27  H10  108.82  3.000
 QAV  H11  C27  H9   108.81  3.000
 QAV  H10  C27  H9   108.75  3.000
 QAV  H11  C27  O6   111.99  3.000
 QAV  H10  C27  O6   111.79  3.000
 QAV  H9   C27  O6   106.58  3.000
 QAV  C14  C15  C26  120.94  3.000
 QAV  C26  C15  C16  118.60  3.000
 QAV  C14  C15  C16  120.28  3.000
 QAV  H13  C14  H12  106.18  3.000
 QAV  H13  C14  C13  108.37  3.000
 QAV  H12  C14  C13  108.36  3.000
 QAV  H13  C14  C15  110.77  3.000
 QAV  H12  C14  C15  108.42  3.000
 QAV  C13  C14  C15  114.39  3.000
 QAV  H15  C13  H14  105.25  3.000
 QAV  H15  C13  C12  111.17  3.000
 QAV  H14  C13  C12  107.15  3.000
 QAV  H15  C13  C14  110.12  3.000
 QAV  H14  C13  C14  107.26  3.000
 QAV  C12  C13  C14  115.27  3.000
 QAV  H17  C12  H16  105.39  3.000
 QAV  H17  C12  C10  108.91  3.000
 QAV  H16  C12  C10  110.10  3.000
 QAV  H17  C12  C13  108.21  3.000
 QAV  H16  C12  C13  108.20  3.000
 QAV  C10  C12  C13  115.54  3.000
 QAV  C9   C10  C11  118.19  3.000
 QAV  C11  C10  C12  120.58  3.000
 QAV  C9   C10  C12  121.20  3.000
 QAV  H18  C11  C    118.63  3.000
 QAV  H18  C11  C10  119.90  3.000
 QAV  C    C11  C10  121.38  3.000
 QAV  C1   C    C7   112.05  3.000
 QAV  C1   C    C11  128.78  3.000
 QAV  C7   C    C11  119.01  3.000
 QAV  C8   C9   O7   122.67  3.000
 QAV  C8   C9   C10  121.76  3.000
 QAV  O7   C9   C10  115.55  3.000
 QAV  C28  O7   C9   119.07  3.000
 QAV  H21  C28  H20  108.84  3.000
 QAV  H21  C28  H19  108.77  3.000
 QAV  H20  C28  H19  108.79  3.000
 QAV  H21  C28  O7   111.98  3.000
 QAV  H20  C28  O7   111.82  3.000
 QAV  H19  C28  O7   106.53  3.000
 QAV  H22  C8   C7   119.97  3.000
 QAV  H22  C8   C9   121.70  3.000
 QAV  C7   C8   C9   118.30  3.000
 QAV  S    C7   C8   126.97  3.000
 QAV  S    C7   C    111.75  3.000
 QAV  C8   C7   C    121.23  3.000
 QAV  C2   S    C7    90.84  3.000
 QAV  C3   C2   C1   129.26  3.000
 QAV  C3   C2   S    117.93  3.000
 QAV  C1   C2   S    112.62  3.000
 QAV  H23  C1   C2   124.03  3.000
 QAV  H23  C1   C    123.21  3.000
 QAV  C2   C1   C    112.72  3.000
 QAV  C4   C3   O    121.45  3.000
 QAV  C4   C3   C2   118.41  3.000
 QAV  O    C3   C2   120.13  3.000
 QAV  H25  C4   H24  105.93  3.000
 QAV  H25  C4   C5   109.26  3.000
 QAV  H24  C4   C5   110.44  3.000
 QAV  H25  C4   C3   106.76  3.000
 QAV  H24  C4   C3   111.51  3.000
 QAV  C5   C4   C3   112.62  3.000
 QAV  H27  C5   H26  105.92  3.000
 QAV  H27  C5   C6   109.65  3.000
 QAV  H26  C5   C6   107.83  3.000
 QAV  H27  C5   C4   111.56  3.000
 QAV  H26  C5   C4   109.64  3.000
 QAV  C6   C5   C4   112.00  3.000
 QAV  O2   C6   O1   123.33  3.000
 QAV  O1   C6   C5   111.93  3.000
 QAV  O2   C6   C5   124.73  3.000
 QAV  H28  O1   C6   110.09  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
 QAV  CONST_01  C16  C17  C18  C19   180.00   0.0  0
 QAV  CONST_02  C24  C17  C18  C19     0.00   0.0  0
 QAV  CONST_03  C17  C24  S1   C19     0.00   0.0  0
 QAV  CONST_04  C25  C24  S1   C19   180.00   0.0  0
 QAV  CONST_05  C24  S1   C19  C18     0.00   0.0  0
 QAV  CONST_06  C15  C16  C17  C18   180.00   0.0  0
 QAV  CONST_07  S1   C24  C17  C18     0.00   0.0  0
 QAV  CONST_08  C25  C24  C17  C18   180.00   0.0  0
 QAV  CONST_09  C17  C18  C19  S1      0.00   0.0  0
 QAV  CONST_10  C16  C17  C24  S1    180.00   0.0  0
 QAV  CONST_11  C26  C25  C24  S1    180.00   0.0  0
 QAV  CONST_12  C15  C16  C17  C24     0.00   0.0  0
 QAV  CONST_13  C15  C26  C25  C24     0.00   0.0  0
 QAV  CONST_14  C26  C15  C16  C17     0.00   0.0  0
 QAV  CONST_15  C26  C25  C24  C17     0.00   0.0  0
 QAV  CONST_16  C25  C24  C17  C16     0.00   0.0  0
 QAV  CONST_17  C25  C26  C15  C16     0.00   0.0  0
 QAV  CONST_18  C7   C8   C9   C10     0.00   0.0  0
 QAV  CONST_19  C7   C    C11  C10     0.00   0.0  0
 QAV  CONST_20  C1   C    C11  C10   180.00   0.0  0
 QAV  CONST_21  C8   C9   C10  C11     0.00   0.0  0
 QAV  CONST_22  C8   C7   C    C11     0.00   0.0  0
 QAV  CONST_23  S    C7   C    C11   180.00   0.0  0
 QAV  CONST_24  C2   C1   C    C11   180.00   0.0  0
 QAV  CONST_25  C9   C8   C7   C       0.00   0.0  0
 QAV  CONST_26  C2   S    C7   C       0.00   0.0  0
 QAV  CONST_27  C9   C10  C11  C       0.00   0.0  0
 QAV  CONST_28  S    C2   C1   C       0.00   0.0  0
 QAV  CONST_29  S    C7   C8   C9    180.00   0.0  0
 QAV  CONST_30  C2   S    C7   C8    180.00   0.0  0
 QAV  CONST_31  C1   C    C7   C8    180.00   0.0  0
 QAV  CONST_32  C1   C2   S    C7      0.00   0.0  0
 QAV  CONST_33  C2   C1   C    C7      0.00   0.0  0
 QAV  CONST_34  C1   C    C7   S       0.00   0.0  0
 QAV  CONST_35  C17  C18  C19  C20   180.00   0.0  0
 QAV  CONST_36  C24  S1   C19  C20   180.00   0.0  0
 QAV  CONST_37  O6   C26  C25  C24   180.00   0.0  0
 QAV  CONST_38  C14  C15  C16  C17   180.00   0.0  0
 QAV  CONST_39  O6   C26  C15  C16   180.00   0.0  0
 QAV  CONST_40  C14  C15  C26  C25   180.00   0.0  0
 QAV  CONST_41  C8   C9   C10  C12   180.00   0.0  0
 QAV  CONST_42  C    C11  C10  C12   180.00   0.0  0
 QAV  CONST_43  O7   C9   C10  C11   180.00   0.0  0
 QAV  CONST_44  C3   C2   C1   C     180.00   0.0  0
 QAV  CONST_45  C7   C8   C9   O7    180.00   0.0  0
 QAV  CONST_46  C3   C2   S    C7    180.00   0.0  0
 QAV  CONST_47  H7   C16  C17  C18     0.00   0.0  0
 QAV  CONST_48  H6   C18  C19  S1    180.00   0.0  0
 QAV  CONST_49  H8   C25  C24  S1      0.00   0.0  0
 QAV  CONST_50  H22  C8   C9   C10   180.00   0.0  0
 QAV  CONST_51  H23  C1   C    C11     0.00   0.0  0
 QAV  CONST_52  H18  C11  C10  C9    180.00   0.0  0
 QAV  CONST_53  H1   O5   C23  O4      0.00   0.0  0
 QAV  CONST_54  H28  O1   C6   C5    180.00   0.0  0
 QAV  Var_01    C18  C19  C20  C21    -0.61  30.0  2
 QAV  Var_02    C13  C14  C15  C16    99.16  30.0  2
 QAV  Var_03    C15  C26  O6   C27   176.40  30.0  1
 QAV  Var_04    C9   C10  C12  C13  -138.19  30.0  2
 QAV  Var_05    C8   C9   O7   C28    -3.27  30.0  2
 QAV  Var_06    O    C3   C2   S       1.83  30.0  2
 QAV  Var_07    C19  C20  C21  C22  -173.37  30.0  3
 QAV  Var_08    C12  C13  C14  C15   -66.32  30.0  2
 QAV  Var_09    C10  C12  C13  C14    69.30  30.0  2
 QAV  Var_10    C5   C4   C3   C2   -149.35  30.0  3
 QAV  Var_11    H9   C27  O6   C26  -178.88  30.0  3
 QAV  Var_12    H19  C28  O7   C9   -178.14  30.0  3
 QAV  Var_13    C21  C22  C23  O5     32.04  30.0  3
 QAV  Var_14    C20  C21  C22  C23    57.60  30.0  3
 QAV  Var_15    C6   C5   C4   C3     66.91  30.0  3
 QAV  Var_16    O2   C6   C5   C4     11.84  30.0  3

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
 QAV  plan-1  C20  0.020
 QAV  plan-1  C19  0.020
 QAV  plan-1  C18  0.020
 QAV  plan-1  S1   0.020
 QAV  plan-1  C24  0.020
 QAV  plan-1  C17  0.020
 QAV  plan-1  C16  0.020
 QAV  plan-1  C25  0.020
 QAV  plan-1  C26  0.020
 QAV  plan-1  O6   0.020
 QAV  plan-1  C15  0.020
 QAV  plan-1  C14  0.020
 QAV  plan-1  H6   0.020
 QAV  plan-1  H7   0.020
 QAV  plan-1  H8   0.020
 QAV  plan-2  C12  0.020
 QAV  plan-2  C10  0.020
 QAV  plan-2  C11  0.020
 QAV  plan-2  C    0.020
 QAV  plan-2  C9   0.020
 QAV  plan-2  O7   0.020
 QAV  plan-2  C8   0.020
 QAV  plan-2  C7   0.020
 QAV  plan-2  S    0.020
 QAV  plan-2  C2   0.020
 QAV  plan-2  C1   0.020
 QAV  plan-2  C3   0.020
 QAV  plan-2  H18  0.020
 QAV  plan-2  H22  0.020
 QAV  plan-2  H23  0.020
 QAV  plan-3  C21  0.020
 QAV  plan-3  C20  0.020
 QAV  plan-3  O3   0.020
 QAV  plan-3  C19  0.020
 QAV  plan-4  C2   0.020
 QAV  plan-4  C3   0.020
 QAV  plan-4  O    0.020
 QAV  plan-4  C4   0.020
 QAV  plan-5  O5   0.020
 QAV  plan-5  C23  0.020
 QAV  plan-5  O4   0.020
 QAV  plan-5  C22  0.020
 QAV  plan-5  H1   0.020
 QAV  plan-6  C5   0.020
 QAV  plan-6  C6   0.020
 QAV  plan-6  O1   0.020
 QAV  plan-6  O2   0.020
 QAV  plan-6  H28  0.020

