# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 20:27:39 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc2cc(nn2c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O)c5ccccc5
#
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
 QCG  QCG  '(2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid'  ligand  67  37  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QCG
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
 QCG  C13  C  CR6   0   0.070   0.1883  -1.4810  -1.0720
 QCG  C18  C  CR16  0  -0.238  -6.0937  -1.4802   0.5020
 QCG  C17  C  CR16  0  -0.288  -4.8416  -0.9030   0.3622
 QCG  C16  C  CR6   0   0.046  -4.7036   0.4852   0.2982
 QCG  C15  C  CR15  0  -0.629  -3.0674   2.4584   0.0208
 QCG  C19  C  CR16  0  -0.263  -7.2291  -0.6828   0.5797
 QCG  C20  C  CR16  0  -0.235  -7.1011   0.6984   0.5166
 QCG  C21  C  CR16  0  -0.325  -5.8487   1.2776   0.3772
 QCG  C23  C  CH3   0  -0.686   5.2174   0.9159   0.3906
 QCG  C24  C  CH3   0  -0.669   3.6421   0.5538   2.2954
 QCG  C11  C  CR6   0   0.217   0.8468  -3.3286   0.3499
 QCG  C12  C  CR6   0  -0.027   0.4728  -2.8446  -0.9030
 QCG  C27  C  CH3   0  -0.753  -0.2804  -0.9982  -2.4125
 QCG  C1   C  CR56  0   0.579  -1.6908   2.4892  -0.0955
 QCG  C10  C  CR6   0   0.461   0.9549  -2.4374   1.4154
 QCG  C14  C  CR5   0   0.345  -3.3801   1.0961   0.1495
 QCG  C2   C  CR6   0   0.253   0.4621   3.1872  -0.3501
 QCG  C25  C  CH3   0  -0.654   4.8664   2.7209   2.0764
 QCG  C26  C  CH2   0  -0.486   0.3692  -3.8041  -2.0586
 QCG  C28  C  CH2   0  -0.193   0.7004  -5.5740  -0.3550
 QCG  C29  C  CH2   0  -0.490   1.0610  -5.1249  -1.7513
 QCG  C3   C  CR6   0  -0.075   0.9419   1.8338  -0.2618
 QCG  C4   C  CR6   0   0.367   0.0286   0.8251  -0.1034
 QCG  C5   C  CR6   0  -0.048   0.3271  -0.6184   0.0119
 QCG  C6   C  CH1   0  -0.156   2.4200   1.5056  -0.3560
 QCG  C7   C  C     0   0.536   2.9414   1.8021  -1.7649
 QCG  C9   C  CR16  0  -0.436   0.6983  -1.1006   1.2647
 QCG  F1   F  F     0  -0.311   1.3130  -2.9182   2.6156
 QCG  N1   N  N     0  -0.394  -1.2818   1.1740  -0.0261
 QCG  N2   N  N     0  -0.454  -0.8082   3.4815  -0.2578
 QCG  N3   N  N     0  -0.315  -2.2940   0.3269   0.1215
 QCG  O1   O  O2    0  -0.486   3.1323   2.2199   0.5989
 QCG  O2   O  OH1   0  -0.578   2.2567   1.1121  -2.6648
 QCG  O3   O  O     0  -0.420   3.8473   2.5454  -2.0263
 QCG  O4   O  O2    0  -0.473   1.1175  -4.6171   0.6160
 QCG  H8   H  HCR6  0   0.259  -6.1837  -2.5577   0.5487
 QCG  H7   H  HCR6  0   0.258  -3.9640  -1.5328   0.3004
 QCG  H6   H  HCR5  0   0.273  -3.7318   3.3053   0.0060
 QCG  H9   H  HCR6  0   0.259  -8.2062  -1.1348   0.6895
 QCG  H10  H  HCR6  0   0.260  -7.9778   1.3298   0.5768
 QCG  H11  H  HCR6  0   0.251  -5.7694   2.3564   0.3335
 QCG  H15  H  HCH3  0   0.229   4.7777   0.1121  -0.2041
 QCG  H14  H  HCH3  0   0.244   5.6812   1.6323  -0.2855
 QCG  H13  H  HCH3  0   0.241   6.0063   0.4640   0.9928
 QCG  H18  H  HCH3  0   0.238   4.4358   0.1872   2.9471
 QCG  H16  H  HCH3  0   0.235   2.8639   0.9911   2.9233
 QCG  H17  H  HCH3  0   0.230   3.2269  -0.3145   1.7828
 QCG  H25  H  HCH3  0   0.251  -1.1816  -1.5328  -2.7164
 QCG  H26  H  HCH3  0   0.256  -0.5081   0.0644  -2.4214
 QCG  H24  H  HCH3  0   0.253   0.4715  -1.1724  -3.1834
 QCG  H21  H  HCH3  0   0.234   5.2709   3.4665   1.3904
 QCG  H19  H  HCH3  0   0.233   4.1594   3.2159   2.7440
 QCG  H20  H  HCH3  0   0.225   5.6889   2.3392   2.6814
 QCG  H23  H  HCH2  0   0.259  -0.6862  -3.9799  -2.2911
 QCG  H22  H  HCH2  0   0.262   0.8035  -3.3576  -2.9549
 QCG  H28  H  HCH2  0   0.230  -0.3811  -5.7271  -0.2691
 QCG  H27  H  HCH2  0   0.254   1.1967  -6.5041  -0.0837
 QCG  H30  H  HCH2  0   0.257   0.7583  -5.8904  -2.4667
 QCG  H29  H  HCH2  0   0.247   2.1452  -5.0172  -1.8348
 QCG  H1   H  HCH1  0   0.283   2.5166   0.4193  -0.2271
 QCG  H3   H  HCH3  0   0.260   1.7497   4.3356  -1.6223
 QCG  H4   H  HCH3  0   0.261   0.8341   5.2723  -0.4523
 QCG  H2   H  HCH3  0   0.270   2.2486   4.3336   0.0599
 QCG  H5   H  HCR6  0   0.284   0.7744  -0.4346   2.1141
 QCG  H12  H  HOH1  0   0.486   2.5884   1.2965  -3.5568
 QCG  C8   C  CH3   0  -0.762   1.3816   4.3437  -0.5947
 QCG  C22  C  CT    0   0.189   4.2026   1.5815   1.3154

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
 QCG  C8   C2   single    1.498  0.020  1.498
 QCG  N2   C2   aromatic  1.307  0.020  1.307
 QCG  N2   C1   aromatic  1.338  0.020  1.338
 QCG  C2   C3   aromatic  1.439  0.020  1.439
 QCG  C15  C1   aromatic  1.382  0.020  1.382
 QCG  C15  C14  aromatic  1.404  0.020  1.404
 QCG  C1   N1   aromatic  1.379  0.020  1.379
 QCG  O3   C7   double    1.201  0.020  1.201
 QCG  C7   O2   single    1.325  0.020  1.325
 QCG  C7   C6   single    1.531  0.020  1.531
 QCG  O1   C6   single    1.389  0.020  1.389
 QCG  O1   C22  single    1.438  0.020  1.438
 QCG  C24  C22  single    1.527  0.020  1.527
 QCG  C3   C6   single    1.517  0.020  1.517
 QCG  C3   C4   aromatic  1.370  0.020  1.370
 QCG  C25  C22  single    1.522  0.020  1.522
 QCG  C22  C23  single    1.526  0.020  1.526
 QCG  N1   C4   aromatic  1.358  0.020  1.358
 QCG  N1   N3   aromatic  1.328  0.020  1.328
 QCG  C14  C16  single    1.465  0.020  1.465
 QCG  C14  N3   aromatic  1.331  0.020  1.331
 QCG  C21  C16  aromatic  1.395  0.020  1.395
 QCG  C21  C20  aromatic  1.387  0.020  1.387
 QCG  C4   C5   single    1.479  0.020  1.479
 QCG  C16  C17  aromatic  1.397  0.020  1.397
 QCG  C20  C19  aromatic  1.389  0.020  1.389
 QCG  C17  C18  aromatic  1.386  0.020  1.386
 QCG  C19  C18  aromatic  1.390  0.020  1.390
 QCG  C27  C13  single    1.500  0.020  1.500
 QCG  C5   C13  aromatic  1.392  0.020  1.392
 QCG  C5   C9   aromatic  1.393  0.020  1.393
 QCG  C13  C12  aromatic  1.403  0.020  1.403
 QCG  C9   C10  aromatic  1.370  0.020  1.370
 QCG  C12  C26  single    1.506  0.020  1.506
 QCG  C12  C11  aromatic  1.394  0.020  1.394
 QCG  C10  C11  aromatic  1.393  0.020  1.393
 QCG  C10  F1   single    1.342  0.020  1.342
 QCG  C26  C29  single    1.522  0.020  1.522
 QCG  C11  O4   single    1.343  0.020  1.343
 QCG  O4   C28  single    1.426  0.020  1.426
 QCG  C29  C28  single    1.510  0.020  1.510
 QCG  C18  H8   single    0.930  0.020  1.080
 QCG  C17  H7   single    0.930  0.020  1.080
 QCG  C15  H6   single    0.930  0.020  1.080
 QCG  C19  H9   single    0.930  0.020  1.080
 QCG  C20  H10  single    0.930  0.020  1.080
 QCG  C21  H11  single    0.930  0.020  1.080
 QCG  C23  H15  single    0.970  0.020  1.090
 QCG  C23  H14  single    0.970  0.020  1.090
 QCG  C23  H13  single    0.970  0.020  1.090
 QCG  C24  H18  single    0.970  0.020  1.090
 QCG  C24  H16  single    0.970  0.020  1.090
 QCG  C24  H17  single    0.970  0.020  1.090
 QCG  C27  H25  single    0.970  0.020  1.090
 QCG  C27  H26  single    0.970  0.020  1.090
 QCG  C27  H24  single    0.970  0.020  1.090
 QCG  C25  H21  single    0.970  0.020  1.090
 QCG  C25  H19  single    0.970  0.020  1.090
 QCG  C25  H20  single    0.970  0.020  1.090
 QCG  C26  H23  single    0.970  0.020  1.090
 QCG  C26  H22  single    0.970  0.020  1.090
 QCG  C28  H28  single    0.970  0.020  1.090
 QCG  C28  H27  single    0.970  0.020  1.090
 QCG  C29  H30  single    0.970  0.020  1.090
 QCG  C29  H29  single    0.970  0.020  1.090
 QCG  C6   H1   single    0.970  0.020  1.090
 QCG  C8   H3   single    0.970  0.020  1.090
 QCG  C8   H4   single    0.970  0.020  1.090
 QCG  C8   H2   single    0.970  0.020  1.090
 QCG  C9   H5   single    0.930  0.020  1.080
 QCG  O2   H12  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
 QCG  C5   C13  C27  121.84  3.000
 QCG  C5   C13  C12  119.22  3.000
 QCG  C27  C13  C12  118.93  3.000
 QCG  H8   C18  C19  120.06  3.000
 QCG  H8   C18  C17  119.61  3.000
 QCG  C19  C18  C17  120.32  3.000
 QCG  H7   C17  C16  119.72  3.000
 QCG  H7   C17  C18  119.75  3.000
 QCG  C16  C17  C18  120.53  3.000
 QCG  C14  C16  C21  120.69  3.000
 QCG  C21  C16  C17  118.75  3.000
 QCG  C14  C16  C17  120.56  3.000
 QCG  H6   C15  C14  128.86  3.000
 QCG  H6   C15  C1   126.59  3.000
 QCG  C14  C15  C1   104.55  3.000
 QCG  H9   C19  C20  120.22  3.000
 QCG  H9   C19  C18  120.25  3.000
 QCG  C20  C19  C18  119.53  3.000
 QCG  H10  C20  C21  119.57  3.000
 QCG  H10  C20  C19  120.21  3.000
 QCG  C21  C20  C19  120.21  3.000
 QCG  H11  C21  C20  119.10  3.000
 QCG  H11  C21  C16  120.25  3.000
 QCG  C20  C21  C16  120.65  3.000
 QCG  H13  C23  H14  107.90  3.000
 QCG  H13  C23  H15  106.67  3.000
 QCG  H14  C23  H15  108.52  3.000
 QCG  H13  C23  C22  109.10  3.000
 QCG  H14  C23  C22  111.88  3.000
 QCG  H15  C23  C22  112.54  3.000
 QCG  H17  C24  H16  108.54  3.000
 QCG  H17  C24  H18  106.88  3.000
 QCG  H16  C24  H18  108.06  3.000
 QCG  H17  C24  C22  111.97  3.000
 QCG  H16  C24  C22  111.19  3.000
 QCG  H18  C24  C22  110.04  3.000
 QCG  O4   C11  C10  116.51  3.000
 QCG  O4   C11  C12  124.41  3.000
 QCG  C10  C11  C12  119.08  3.000
 QCG  C26  C12  C11  119.14  3.000
 QCG  C11  C12  C13  119.99  3.000
 QCG  C26  C12  C13  120.86  3.000
 QCG  H24  C27  H26  107.14  3.000
 QCG  H24  C27  H25  107.12  3.000
 QCG  H26  C27  H25  107.68  3.000
 QCG  H24  C27  C13  111.40  3.000
 QCG  H26  C27  C13  112.80  3.000
 QCG  H25  C27  C13  110.45  3.000
 QCG  N2   C1   N1   121.18  3.000
 QCG  N1   C1   C15  105.66  3.000
 QCG  N2   C1   C15  133.15  3.000
 QCG  F1   C10  C9   119.89  3.000
 QCG  F1   C10  C11  118.40  3.000
 QCG  C9   C10  C11  121.71  3.000
 QCG  N3   C14  C15  112.16  3.000
 QCG  N3   C14  C16  119.88  3.000
 QCG  C15  C14  C16  127.96  3.000
 QCG  N2   C2   C8   115.74  3.000
 QCG  N2   C2   C3   122.11  3.000
 QCG  C8   C2   C3   122.12  3.000
 QCG  H20  C25  H19  107.95  3.000
 QCG  H20  C25  H21  107.97  3.000
 QCG  H19  C25  H21  108.35  3.000
 QCG  H20  C25  C22  110.14  3.000
 QCG  H19  C25  C22  111.28  3.000
 QCG  H21  C25  C22  111.03  3.000
 QCG  H22  C26  H23  105.96  3.000
 QCG  H22  C26  C29  109.86  3.000
 QCG  H23  C26  C29  109.97  3.000
 QCG  H22  C26  C12  110.01  3.000
 QCG  H23  C26  C12  109.37  3.000
 QCG  C29  C26  C12  111.52  3.000
 QCG  H27  C28  H28  108.13  3.000
 QCG  H27  C28  O4   105.68  3.000
 QCG  H28  C28  O4   109.22  3.000
 QCG  H27  C28  C29  112.06  3.000
 QCG  H28  C28  C29  110.47  3.000
 QCG  O4   C28  C29  111.11  3.000
 QCG  H29  C29  H30  107.13  3.000
 QCG  H29  C29  C28  109.69  3.000
 QCG  H30  C29  C28  109.36  3.000
 QCG  H29  C29  C26  110.48  3.000
 QCG  H30  C29  C26  110.51  3.000
 QCG  C28  C29  C26  109.64  3.000
 QCG  C6   C3   C4   119.83  3.000
 QCG  C4   C3   C2   118.52  3.000
 QCG  C6   C3   C2   121.65  3.000
 QCG  N1   C4   C5   116.17  3.000
 QCG  C5   C4   C3   126.39  3.000
 QCG  N1   C4   C3   117.43  3.000
 QCG  C9   C5   C4   117.51  3.000
 QCG  C9   C5   C13  120.82  3.000
 QCG  C4   C5   C13  121.61  3.000
 QCG  H1   C6   O1   112.51  3.000
 QCG  H1   C6   C7   105.64  3.000
 QCG  O1   C6   C7   111.00  3.000
 QCG  H1   C6   C3   107.01  3.000
 QCG  O1   C6   C3   110.22  3.000
 QCG  C7   C6   C3   110.30  3.000
 QCG  O3   C7   O2   124.38  3.000
 QCG  O2   C7   C6   110.38  3.000
 QCG  O3   C7   C6   125.24  3.000
 QCG  H5   C9   C5   120.79  3.000
 QCG  H5   C9   C10  120.08  3.000
 QCG  C5   C9   C10  119.13  3.000
 QCG  N3   N1   C4   125.30  3.000
 QCG  N3   N1   C1   112.82  3.000
 QCG  C4   N1   C1   121.89  3.000
 QCG  C2   N2   C1   118.86  3.000
 QCG  N1   N3   C14  104.81  3.000
 QCG  C6   O1   C22  119.74  3.000
 QCG  H12  O2   C7   110.43  3.000
 QCG  C28  O4   C11  116.74  3.000
 QCG  H2   C8   H4   109.32  3.000
 QCG  H2   C8   H3   107.33  3.000
 QCG  H4   C8   H3   107.42  3.000
 QCG  H2   C8   C2   112.61  3.000
 QCG  H4   C8   C2   109.21  3.000
 QCG  H3   C8   C2   110.80  3.000
 QCG  O1   C22  C25  103.97  3.000
 QCG  C25  C22  C24  110.06  3.000
 QCG  O1   C22  C24  110.21  3.000
 QCG  C25  C22  C23  109.84  3.000
 QCG  C24  C22  C23  109.85  3.000
 QCG  O1   C22  C23  112.76  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
 QCG  CONST_03  C10  C9   C5   C13    0.00   0.0  0
 QCG  CONST_04  C10  C11  C12  C13    0.00   0.0  0
 QCG  CONST_05  C14  C16  C17  C18  180.00   0.0  0
 QCG  CONST_06  C21  C16  C17  C18    0.00   0.0  0
 QCG  CONST_07  C21  C20  C19  C18    0.00   0.0  0
 QCG  CONST_08  C15  C14  C16  C17  180.00   0.0  0
 QCG  CONST_09  N3   C14  C16  C17    0.00   0.0  0
 QCG  CONST_10  C20  C21  C16  C17    0.00   0.0  0
 QCG  CONST_11  C20  C19  C18  C17    0.00   0.0  0
 QCG  CONST_12  C1   C15  C14  C16  180.00   0.0  0
 QCG  CONST_13  N1   N3   C14  C16  180.00   0.0  0
 QCG  CONST_14  C19  C20  C21  C16    0.00   0.0  0
 QCG  CONST_15  C19  C18  C17  C16    0.00   0.0  0
 QCG  CONST_16  C2   N2   C1   C15  180.00   0.0  0
 QCG  CONST_17  C4   N1   C1   C15  180.00   0.0  0
 QCG  CONST_18  N3   N1   C1   C15    0.00   0.0  0
 QCG  CONST_19  C21  C16  C14  C15    0.00   0.0  0
 QCG  CONST_20  N1   N3   C14  C15    0.00   0.0  0
 QCG  CONST_21  C14  C16  C21  C20  180.00   0.0  0
 QCG  CONST_22  N3   C14  C16  C21  180.00   0.0  0
 QCG  CONST_23  C5   C13  C12  C11    0.00   0.0  0
 QCG  CONST_24  C5   C9   C10  C11    0.00   0.0  0
 QCG  CONST_25  C4   C5   C13  C12  180.00   0.0  0
 QCG  CONST_26  C9   C5   C13  C12    0.00   0.0  0
 QCG  CONST_27  C9   C10  C11  C12    0.00   0.0  0
 QCG  CONST_28  C3   C2   N2   C1     0.00   0.0  0
 QCG  CONST_29  N3   C14  C15  C1     0.00   0.0  0
 QCG  CONST_30  C3   C4   N1   C1     0.00   0.0  0
 QCG  CONST_31  C5   C4   N1   C1   180.00   0.0  0
 QCG  CONST_32  C14  N3   N1   C1     0.00   0.0  0
 QCG  CONST_33  C4   C5   C9   C10  180.00   0.0  0
 QCG  CONST_34  N2   C1   C15  C14  180.00   0.0  0
 QCG  CONST_35  N1   C1   C15  C14    0.00   0.0  0
 QCG  CONST_36  C4   N1   N3   C14  180.00   0.0  0
 QCG  CONST_37  N1   C1   N2   C2     0.00   0.0  0
 QCG  CONST_38  N1   C4   C3   C2     0.00   0.0  0
 QCG  CONST_39  C5   C4   C3   C2   180.00   0.0  0
 QCG  CONST_40  N3   N1   C4   C3   180.00   0.0  0
 QCG  CONST_42  N2   C2   C3   C4     0.00   0.0  0
 QCG  CONST_43  N2   C1   N1   C4     0.00   0.0  0
 QCG  CONST_44  N3   N1   C4   C5     0.00   0.0  0
 QCG  CONST_46  N3   N1   C1   N2   180.00   0.0  0
 QCG  CONST_47  C27  C13  C12  C11  180.00   0.0  0
 QCG  CONST_48  F1   C10  C11  C12  180.00   0.0  0
 QCG  CONST_49  C4   C5   C13  C27    0.00   0.0  0
 QCG  CONST_50  C9   C5   C13  C27  180.00   0.0  0
 QCG  CONST_51  C26  C12  C13  C27    0.00   0.0  0
 QCG  CONST_52  C8   C2   N2   C1   180.00   0.0  0
 QCG  CONST_53  C8   C2   C3   C4   180.00   0.0  0
 QCG  CONST_54  C6   C3   C4   C5     0.00   0.0  0
 QCG  CONST_55  F1   C10  C9   C5   180.00   0.0  0
 QCG  CONST_56  N2   C2   C3   C6   180.00   0.0  0
 QCG  CONST_57  N1   C4   C3   C6   180.00   0.0  0
 QCG  CONST_58  O4   C11  C10  F1     0.00   0.0  0
 QCG  CONST_59  H5   C9   C5   C13  180.00   0.0  0
 QCG  CONST_60  H10  C20  C19  C18  180.00   0.0  0
 QCG  CONST_61  H11  C21  C16  C17  180.00   0.0  0
 QCG  CONST_62  H9   C19  C18  C17  180.00   0.0  0
 QCG  CONST_63  H6   C15  C14  C16    0.00   0.0  0
 QCG  CONST_64  H8   C18  C17  C16  180.00   0.0  0
 QCG  CONST_65  H7   C17  C18  C19  180.00   0.0  0
 QCG  CONST_66  H12  O2   C7   C6   180.00   0.0  0
 QCG  Var_01    C29  C26  C12  C13  165.02  30.0  1
 QCG  Var_02    C29  C28  O4   C11   45.66  30.0  1
 QCG  Var_03    C28  C29  C26  C12   44.32  30.0  1
 QCG  Var_04    O4   C28  C29  C26  -60.48  30.0  1
 QCG  Var_05    H25  C27  C13  C12   57.21  30.0  2
 QCG  Var_06    H3   C8   C2   C3    71.55  30.0  2
 QCG  Var_07    H18  C24  C22  C23   64.17  30.0  3
 QCG  Var_08    H21  C25  C22  C23   59.06  30.0  3
 QCG  Var_09    H15  C23  C22  C24   60.80  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
 QCG  chir_01  C6  C7  O1  C3  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
 QCG  plan-1  C18  0.020
 QCG  plan-1  C17  0.020
 QCG  plan-1  C16  0.020
 QCG  plan-1  C19  0.020
 QCG  plan-1  C20  0.020
 QCG  plan-1  C21  0.020
 QCG  plan-1  C14  0.020
 QCG  plan-1  H8   0.020
 QCG  plan-1  H7   0.020
 QCG  plan-1  H9   0.020
 QCG  plan-1  H10  0.020
 QCG  plan-1  H11  0.020
 QCG  plan-2  C16  0.020
 QCG  plan-2  C15  0.020
 QCG  plan-2  C1   0.020
 QCG  plan-2  C14  0.020
 QCG  plan-2  C2   0.020
 QCG  plan-2  C3   0.020
 QCG  plan-2  C4   0.020
 QCG  plan-2  C5   0.020
 QCG  plan-2  C6   0.020
 QCG  plan-2  N1   0.020
 QCG  plan-2  N2   0.020
 QCG  plan-2  N3   0.020
 QCG  plan-2  H6   0.020
 QCG  plan-2  C8   0.020
 QCG  plan-3  C13  0.020
 QCG  plan-3  C11  0.020
 QCG  plan-3  C12  0.020
 QCG  plan-3  C27  0.020
 QCG  plan-3  C10  0.020
 QCG  plan-3  C26  0.020
 QCG  plan-3  C4   0.020
 QCG  plan-3  C5   0.020
 QCG  plan-3  C9   0.020
 QCG  plan-3  F1   0.020
 QCG  plan-3  O4   0.020
 QCG  plan-3  H5   0.020
 QCG  plan-4  C6   0.020
 QCG  plan-4  C7   0.020
 QCG  plan-4  O2   0.020
 QCG  plan-4  O3   0.020
 QCG  plan-4  H12  0.020

