# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  5 06:48:09 2021
#   Inital geometry file: a 197 line input string
#   Ligand name: (2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C[C@H](O)C[C@H]4C(O)=O)cc2Cl)cccc1c5ccc6OCCOc6c5
#
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
 JQT  JQT  '(2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid'  ligand  79  46  .  2022-07-25  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_JQT
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
 JQT  C02  C   CSP   0   0.061   -1.2371  16.1370  -29.9118
 JQT  C03  C   CR6   0   0.013   -1.4100  16.2249  -28.4977
 JQT  C04  C   CR16  0  -0.259   -0.9232  17.3361  -27.8089
 JQT  C05  C   CR16  0  -0.241   -1.0825  17.4010  -26.4341
 JQT  C06  C   CR16  0  -0.270   -1.7162  16.3676  -25.7561
 JQT  C07  C   CR6   0   0.114   -2.2032  15.2597  -26.4419
 JQT  C08  C   CR16  0  -0.265   -2.0494  15.1911  -27.8184
 JQT  C09  C   CH2   0  -0.277   -2.8182  14.1083  -25.7066
 JQT  C11  C   CR6   0   0.416   -2.0328  12.0195  -24.8612
 JQT  C12  C   CR6   0  -0.024   -0.9416  11.1575  -24.6904
 JQT  C13  C   CR16  0  -0.244   -1.1627   9.9520  -24.0454
 JQT  C14  C   CR6   0  -0.202   -2.4157   9.5965  -23.5762
 JQT  C15  C   CR6   0   0.524   -3.4981  10.4552  -23.7454
 JQT  C16  C   CR16  0  -0.554   -3.2977  11.6732  -24.3931
 JQT  C19  C   CR6   0   0.031   -6.9569  10.2505  -22.6258
 JQT  C20  C   CR6   0   0.035   -8.1990  10.9027  -22.6546
 JQT  C21  C   CR6   0   0.056   -9.3032  10.2885  -22.0470
 JQT  C22  C   CR16  0  -0.299   -9.1412   9.0657  -21.3942
 JQT  C23  C   CR16  0  -0.243   -7.9090   8.4409  -21.3570
 JQT  C24  C   CR16  0  -0.315   -6.8175   9.0286  -21.9791
 JQT  C25  C   CR6   0   0.026  -10.6582  10.8876  -22.0778
 JQT  C26  C   CR16  0  -0.296  -11.2949  11.1804  -23.2836
 JQT  C27  C   CR16  0  -0.351  -12.5814  11.6917  -23.2976
 JQT  C28  C   CR6   0   0.304  -13.2594  11.9316  -22.1096
 JQT  C29  C   CR6   0   0.332  -12.6267  11.6534  -20.8940
 JQT  C30  C   CR16  0  -0.411  -11.3397  11.1328  -20.8898
 JQT  C32  C   CH2   0  -0.226  -15.2424  12.3160  -20.9494
 JQT  C33  C   CH2   0  -0.227  -14.3722  12.7262  -19.7864
 JQT  C35  C   CH3   0  -0.774   -8.3098  12.2494  -23.3155
 JQT  C36  C   CH2   0  -0.339    0.4262  11.5277  -25.1919
 JQT  C38  C   CH2   0  -0.313    0.4191  10.2178  -27.2822
 JQT  C39  C   CH1   0   0.012    1.8055   9.9559  -27.8571
 JQT  C40  C   CH2   0  -0.485    2.1964  11.3512  -28.3081
 JQT  C41  C   CH1   0  -0.189    1.6581  12.2385  -27.1855
 JQT  C42  C   C     0   0.583    1.1758  13.5925  -27.6728
 JQT  N01  N   NS    0  -0.252   -1.1043  16.0756  -31.0543
 JQT  N37  N   NT    0  -0.420    0.4986  11.5274  -26.6404
 JQT  O10  O   O2    0  -0.445   -1.7697  13.1821  -25.4779
 JQT  O17  O   O2    0  -0.469   -4.6781  10.0419  -23.2658
 JQT  O31  O   O2    0  -0.479  -14.5186  12.4257  -22.1654
 JQT  O34  O   O2    0  -0.481  -13.2333  11.8828  -19.7050
 JQT  O43  O   OH1   0  -0.672    2.7276   9.5454  -26.8683
 JQT  O45  O   O     0  -0.441    0.7565  13.8204  -28.7797
 JQT  CL   CL  CL    0  -0.121   -2.6484   8.0831  -22.7684
 JQT  H1   H   HCR6  0   0.288   -0.4271  18.1346  -28.3435
 JQT  H2   H   HCR6  0   0.281   -0.7076  18.2573  -25.8910
 JQT  H3   H   HCR6  0   0.273   -1.8307  16.4252  -24.6808
 JQT  H4   H   HCR6  0   0.280   -2.4176  14.3328  -28.3651
 JQT  H5   H   HCH2  0   0.251   -3.2583  14.4418  -24.7612
 JQT  H6   H   HCH2  0   0.250   -3.6126  13.6534  -26.3072
 JQT  H7   H   HCR6  0   0.273   -0.3333   9.2704  -23.8988
 JQT  H8   H   HCR6  0   0.317   -4.1297  12.3495  -24.5268
 JQT  H9   H   HCH2  0   0.250   -5.5347  11.8512  -22.7740
 JQT  H10  H   HCH2  0   0.248   -6.0357  11.1818  -24.3264
 JQT  H11  H   HCR6  0   0.250   -9.9984   8.5959  -20.9281
 JQT  H12  H   HCR6  0   0.254   -7.7956   7.4909  -20.8512
 JQT  H13  H   HCR6  0   0.250   -5.8597   8.5279  -21.9507
 JQT  H14  H   HCR6  0   0.253  -10.7931  10.9883  -24.2232
 JQT  H15  H   HCR6  0   0.267  -13.0760  11.9033  -24.2375
 JQT  H16  H   HCR6  0   0.262  -10.8675  10.9298  -19.9355
 JQT  H17  H   HCH2  0   0.261  -16.1064  12.9742  -21.0283
 JQT  H18  H   HCH2  0   0.244  -15.6007  11.2897  -20.8153
 JQT  H19  H   HCH2  0   0.244  -14.0597  13.7706  -19.8924
 JQT  H20  H   HCH2  0   0.261  -14.9169  12.6246  -18.8486
 JQT  H21  H   HCH3  0   0.254   -8.3314  12.1654  -24.4047
 JQT  H22  H   HCH3  0   0.264   -9.2122  12.7756  -23.0150
 JQT  H23  H   HCH3  0   0.250   -7.4649  12.8919  -23.0630
 JQT  H24  H   HCH2  0   0.223    1.1654  10.8492  -24.7399
 JQT  H25  H   HCH2  0   0.253    0.6752  12.5304  -24.8401
 JQT  H26  H   HCH2  0   0.230   -0.3168  10.2236  -28.0937
 JQT  H27  H   HCH2  0   0.245    0.1024   9.4447  -26.5775
 JQT  H28  H   HCH1  0   0.226    1.7716   9.2450  -28.6915
 JQT  H29  H   HCH2  0   0.262    3.2694  11.4722  -28.4587
 JQT  H30  H   HCH2  0   0.252    1.7003  11.5768  -29.2527
 JQT  H31  H   HCH1  0   0.256    2.4279  12.3848  -26.4186
 JQT  H33  H   HOH1  0   0.449    2.4256   8.7094  -26.5000
 JQT  H34  H   HOH1  0   0.471    0.8572  15.3468  -27.0387
 JQT  O44  O   OH1   0  -0.591    1.2296  14.5120  -26.7159
 JQT  C18  C   CH2   0  -0.220   -5.7832  10.9166  -23.2927

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
 JQT  O45  C42  double    1.205  0.020  1.205
 JQT  N01  C02  triple    1.152  0.020  1.152
 JQT  O43  C39  single    1.413  0.020  1.413
 JQT  C40  C39  single    1.518  0.020  1.518
 JQT  C40  C41  single    1.529  0.020  1.529
 JQT  C02  C03  single    1.427  0.020  1.427
 JQT  C42  O44  single    1.328  0.020  1.328
 JQT  C42  C41  single    1.518  0.020  1.518
 JQT  C39  C38  single    1.524  0.020  1.524
 JQT  C41  N37  single    1.465  0.020  1.465
 JQT  C03  C04  aromatic  1.395  0.020  1.395
 JQT  C03  C08  aromatic  1.393  0.020  1.393
 JQT  C04  C05  aromatic  1.386  0.020  1.386
 JQT  C08  C07  aromatic  1.387  0.020  1.387
 JQT  C38  N37  single    1.461  0.020  1.461
 JQT  N37  C36  single    1.450  0.020  1.450
 JQT  C05  C06  aromatic  1.389  0.020  1.389
 JQT  C07  C06  aromatic  1.391  0.020  1.391
 JQT  C07  C09  single    1.498  0.020  1.498
 JQT  C36  C12  single    1.503  0.020  1.503
 JQT  O10  C09  single    1.418  0.020  1.418
 JQT  O10  C11  single    1.342  0.020  1.342
 JQT  C12  C11  aromatic  1.401  0.020  1.401
 JQT  C12  C13  aromatic  1.385  0.020  1.385
 JQT  C11  C16  aromatic  1.392  0.020  1.392
 JQT  C35  C20  single    1.504  0.020  1.504
 JQT  C13  C14  aromatic  1.384  0.020  1.384
 JQT  C16  C15  aromatic  1.394  0.020  1.394
 JQT  C27  C26  aromatic  1.384  0.020  1.384
 JQT  C27  C28  aromatic  1.389  0.020  1.389
 JQT  C26  C25  aromatic  1.395  0.020  1.395
 JQT  C14  C15  aromatic  1.392  0.020  1.392
 JQT  C14  CL   single    1.731  0.020  1.731
 JQT  C15  O17  single    1.339  0.020  1.339
 JQT  C18  O17  single    1.410  0.020  1.410
 JQT  C18  C19  single    1.505  0.020  1.505
 JQT  O31  C28  single    1.354  0.020  1.354
 JQT  O31  C32  single    1.419  0.020  1.419
 JQT  C28  C29  aromatic  1.398  0.020  1.398
 JQT  C20  C19  aromatic  1.403  0.020  1.403
 JQT  C20  C21  aromatic  1.402  0.020  1.402
 JQT  C25  C21  single    1.482  0.020  1.482
 JQT  C25  C30  aromatic  1.391  0.020  1.391
 JQT  C19  C24  aromatic  1.389  0.020  1.389
 JQT  C21  C22  aromatic  1.396  0.020  1.396
 JQT  C32  C33  single    1.509  0.020  1.509
 JQT  C29  C30  aromatic  1.388  0.020  1.388
 JQT  C29  O34  single    1.354  0.020  1.354
 JQT  C24  C23  aromatic  1.387  0.020  1.387
 JQT  C22  C23  aromatic  1.382  0.020  1.382
 JQT  C33  O34  single    1.419  0.020  1.419
 JQT  C04  H1   single    0.930  0.020  1.080
 JQT  C05  H2   single    0.930  0.020  1.080
 JQT  C06  H3   single    0.930  0.020  1.080
 JQT  C08  H4   single    0.930  0.020  1.080
 JQT  C09  H5   single    0.970  0.020  1.090
 JQT  C09  H6   single    0.970  0.020  1.090
 JQT  C13  H7   single    0.930  0.020  1.080
 JQT  C16  H8   single    0.930  0.020  1.080
 JQT  C18  H9   single    0.970  0.020  1.090
 JQT  C18  H10  single    0.970  0.020  1.090
 JQT  C22  H11  single    0.930  0.020  1.080
 JQT  C23  H12  single    0.930  0.020  1.080
 JQT  C24  H13  single    0.930  0.020  1.080
 JQT  C26  H14  single    0.930  0.020  1.080
 JQT  C27  H15  single    0.930  0.020  1.080
 JQT  C30  H16  single    0.930  0.020  1.080
 JQT  C32  H17  single    0.970  0.020  1.090
 JQT  C32  H18  single    0.970  0.020  1.090
 JQT  C33  H19  single    0.970  0.020  1.090
 JQT  C33  H20  single    0.970  0.020  1.090
 JQT  C35  H21  single    0.970  0.020  1.090
 JQT  C35  H22  single    0.970  0.020  1.090
 JQT  C35  H23  single    0.970  0.020  1.090
 JQT  C36  H24  single    0.970  0.020  1.090
 JQT  C36  H25  single    0.970  0.020  1.090
 JQT  C38  H26  single    0.970  0.020  1.090
 JQT  C38  H27  single    0.970  0.020  1.090
 JQT  C39  H28  single    0.970  0.020  1.090
 JQT  C40  H29  single    0.970  0.020  1.090
 JQT  C40  H30  single    0.970  0.020  1.090
 JQT  C41  H31  single    0.970  0.020  1.090
 JQT  O43  H33  single    0.850  0.020  0.980
 JQT  O44  H34  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
 JQT  N01  C02  C03  180.00  3.000
 JQT  C08  C03  C04  120.71  3.000
 JQT  C08  C03  C02  119.55  3.000
 JQT  C04  C03  C02  119.73  3.000
 JQT  H1   C04  C05  120.57  3.000
 JQT  H1   C04  C03  120.28  3.000
 JQT  C05  C04  C03  119.15  3.000
 JQT  H2   C05  C06  120.16  3.000
 JQT  H2   C05  C04  119.71  3.000
 JQT  C06  C05  C04  120.13  3.000
 JQT  H3   C06  C07  119.66  3.000
 JQT  H3   C06  C05  119.56  3.000
 JQT  C07  C06  C05  120.78  3.000
 JQT  C09  C07  C08  119.65  3.000
 JQT  C09  C07  C06  120.92  3.000
 JQT  C08  C07  C06  119.34  3.000
 JQT  H4   C08  C07  120.20  3.000
 JQT  H4   C08  C03  119.91  3.000
 JQT  C07  C08  C03  119.89  3.000
 JQT  H6   C09  H5   107.98  3.000
 JQT  H6   C09  O10  110.71  3.000
 JQT  H5   C09  O10  110.92  3.000
 JQT  H6   C09  C07  110.36  3.000
 JQT  H5   C09  C07  110.78  3.000
 JQT  O10  C09  C07  106.12  3.000
 JQT  O10  C11  C16  123.23  3.000
 JQT  C16  C11  C12  120.90  3.000
 JQT  O10  C11  C12  115.87  3.000
 JQT  C36  C12  C13  121.00  3.000
 JQT  C13  C12  C11  117.90  3.000
 JQT  C36  C12  C11  121.10  3.000
 JQT  H7   C13  C14  119.04  3.000
 JQT  H7   C13  C12  119.23  3.000
 JQT  C14  C13  C12  121.73  3.000
 JQT  CL   C14  C15  119.44  3.000
 JQT  CL   C14  C13  120.29  3.000
 JQT  C15  C14  C13  120.28  3.000
 JQT  O17  C15  C16  124.25  3.000
 JQT  O17  C15  C14  116.83  3.000
 JQT  C16  C15  C14  118.92  3.000
 JQT  H8   C16  C15  119.58  3.000
 JQT  H8   C16  C11  120.15  3.000
 JQT  C15  C16  C11  120.27  3.000
 JQT  C24  C19  C20  120.47  3.000
 JQT  C24  C19  C18  121.14  3.000
 JQT  C20  C19  C18  118.38  3.000
 JQT  C35  C20  C21  121.65  3.000
 JQT  C21  C20  C19  118.99  3.000
 JQT  C35  C20  C19  119.36  3.000
 JQT  C25  C21  C22  118.04  3.000
 JQT  C22  C21  C20  119.68  3.000
 JQT  C25  C21  C20  122.27  3.000
 JQT  H11  C22  C23  119.87  3.000
 JQT  H11  C22  C21  119.31  3.000
 JQT  C23  C22  C21  120.81  3.000
 JQT  H12  C23  C24  119.94  3.000
 JQT  H12  C23  C22  120.19  3.000
 JQT  C24  C23  C22  119.87  3.000
 JQT  H13  C24  C23  119.28  3.000
 JQT  H13  C24  C19  120.56  3.000
 JQT  C23  C24  C19  120.16  3.000
 JQT  C30  C25  C26  118.53  3.000
 JQT  C30  C25  C21  120.09  3.000
 JQT  C26  C25  C21  121.35  3.000
 JQT  H14  C26  C27  119.18  3.000
 JQT  H14  C26  C25  120.11  3.000
 JQT  C27  C26  C25  120.70  3.000
 JQT  H15  C27  C28  119.06  3.000
 JQT  H15  C27  C26  120.36  3.000
 JQT  C28  C27  C26  120.58  3.000
 JQT  O31  C28  C29  121.96  3.000
 JQT  C29  C28  C27  119.23  3.000
 JQT  O31  C28  C27  118.81  3.000
 JQT  O34  C29  C30  118.43  3.000
 JQT  O34  C29  C28  121.79  3.000
 JQT  C30  C29  C28  119.79  3.000
 JQT  H16  C30  C29  118.47  3.000
 JQT  H16  C30  C25  120.36  3.000
 JQT  C29  C30  C25  121.16  3.000
 JQT  H18  C32  H17  108.40  3.000
 JQT  H18  C32  O31  110.13  3.000
 JQT  H17  C32  O31  107.20  3.000
 JQT  H18  C32  C33  110.42  3.000
 JQT  H17  C32  C33  110.43  3.000
 JQT  O31  C32  C33  110.19  3.000
 JQT  H20  C33  H19  108.36  3.000
 JQT  H20  C33  O34  107.24  3.000
 JQT  H19  C33  O34  110.07  3.000
 JQT  H20  C33  C32  110.48  3.000
 JQT  H19  C33  C32  110.43  3.000
 JQT  O34  C33  C32  110.20  3.000
 JQT  H23  C35  H22  107.09  3.000
 JQT  H23  C35  H21  106.93  3.000
 JQT  H22  C35  H21  107.23  3.000
 JQT  H23  C35  C20  111.63  3.000
 JQT  H22  C35  C20  111.91  3.000
 JQT  H21  C35  C20  111.75  3.000
 JQT  H25  C36  H24  106.31  3.000
 JQT  H25  C36  N37  108.10  3.000
 JQT  H24  C36  N37  112.12  3.000
 JQT  H25  C36  C12  109.05  3.000
 JQT  H24  C36  C12  108.81  3.000
 JQT  N37  C36  C12  112.24  3.000
 JQT  H27  C38  H26  106.66  3.000
 JQT  H27  C38  N37  111.51  3.000
 JQT  H26  C38  N37  110.94  3.000
 JQT  H27  C38  C39  112.67  3.000
 JQT  H26  C38  C39  109.43  3.000
 JQT  N37  C38  C39  105.69  3.000
 JQT  H28  C39  O43  111.36  3.000
 JQT  H28  C39  C40  112.21  3.000
 JQT  O43  C39  C40  107.88  3.000
 JQT  H28  C39  C38  111.73  3.000
 JQT  C40  C39  C38  100.86  3.000
 JQT  O43  C39  C38  112.32  3.000
 JQT  H30  C40  H29  107.76  3.000
 JQT  H30  C40  C41  110.84  3.000
 JQT  H29  C40  C41  112.56  3.000
 JQT  H30  C40  C39  109.29  3.000
 JQT  H29  C40  C39  113.36  3.000
 JQT  C41  C40  C39  102.99  3.000
 JQT  H31  C41  N37  111.11  3.000
 JQT  H31  C41  C42  109.19  3.000
 JQT  N37  C41  C42  107.51  3.000
 JQT  H31  C41  C40  110.10  3.000
 JQT  N37  C41  C40  105.67  3.000
 JQT  C42  C41  C40  113.20  3.000
 JQT  O45  C42  O44  123.01  3.000
 JQT  O44  C42  C41  111.93  3.000
 JQT  O45  C42  C41  125.04  3.000
 JQT  C41  N37  C38  108.34  3.000
 JQT  C38  N37  C36  115.87  3.000
 JQT  C41  N37  C36  114.26  3.000
 JQT  C11  O10  C09  119.68  3.000
 JQT  C18  O17  C15  119.50  3.000
 JQT  C32  O31  C28  114.25  3.000
 JQT  C33  O34  C29  114.18  3.000
 JQT  H33  O43  C39  108.39  3.000
 JQT  H34  O44  C42  109.92  3.000
 JQT  H10  C18  H9   106.96  3.000
 JQT  H10  C18  O17  110.40  3.000
 JQT  H9   C18  O17  110.00  3.000
 JQT  H10  C18  C19  110.18  3.000
 JQT  H9   C18  C19  110.12  3.000
 JQT  O17  C18  C19  109.16  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
 JQT  CONST_01  C06  C05  C04  C03     0.00   0.0  0
 JQT  CONST_02  C06  C07  C08  C03     0.00   0.0  0
 JQT  CONST_03  C07  C08  C03  C04     0.00   0.0  0
 JQT  CONST_04  C07  C06  C05  C04     0.00   0.0  0
 JQT  CONST_05  C08  C03  C04  C05     0.00   0.0  0
 JQT  CONST_06  C08  C07  C06  C05     0.00   0.0  0
 JQT  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 JQT  CONST_08  C14  C15  C16  C11     0.00   0.0  0
 JQT  CONST_09  C15  C16  C11  C12     0.00   0.0  0
 JQT  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 JQT  CONST_11  C16  C11  C12  C13     0.00   0.0  0
 JQT  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 JQT  CONST_13  C25  C21  C20  C19   180.00   0.0  0
 JQT  CONST_14  C22  C21  C20  C19     0.00   0.0  0
 JQT  CONST_15  C22  C23  C24  C19     0.00   0.0  0
 JQT  CONST_16  C23  C24  C19  C20     0.00   0.0  0
 JQT  CONST_19  C23  C22  C21  C20     0.00   0.0  0
 JQT  CONST_20  C24  C19  C20  C21     0.00   0.0  0
 JQT  CONST_21  C27  C26  C25  C21   180.00   0.0  0
 JQT  CONST_22  C29  C30  C25  C21   180.00   0.0  0
 JQT  CONST_23  C24  C23  C22  C21     0.00   0.0  0
 JQT  CONST_26  C25  C21  C22  C23   180.00   0.0  0
 JQT  CONST_27  C28  C27  C26  C25     0.00   0.0  0
 JQT  CONST_28  C28  C29  C30  C25     0.00   0.0  0
 JQT  CONST_29  C29  C28  C27  C26     0.00   0.0  0
 JQT  CONST_30  C29  C30  C25  C26     0.00   0.0  0
 JQT  CONST_31  C30  C25  C26  C27     0.00   0.0  0
 JQT  CONST_32  C30  C29  C28  C27     0.00   0.0  0
 JQT  CONST_33  C05  C04  C03  C02   180.00   0.0  0
 JQT  CONST_34  C07  C08  C03  C02   180.00   0.0  0
 JQT  CONST_35  C09  C07  C08  C03   180.00   0.0  0
 JQT  CONST_36  C09  C07  C06  C05   180.00   0.0  0
 JQT  CONST_37  O17  C15  C16  C11   180.00   0.0  0
 JQT  CONST_38  CL   C14  C13  C12   180.00   0.0  0
 JQT  CONST_39  O10  C11  C12  C13   180.00   0.0  0
 JQT  CONST_40  O17  C15  C14  C13   180.00   0.0  0
 JQT  CONST_41  C36  C12  C13  C14   180.00   0.0  0
 JQT  CONST_42  O10  C11  C16  C15   180.00   0.0  0
 JQT  CONST_43  C36  C12  C11  C16   180.00   0.0  0
 JQT  CONST_44  CL   C14  C15  C16   180.00   0.0  0
 JQT  CONST_45  C21  C20  C19  C18   180.00   0.0  0
 JQT  CONST_46  C23  C24  C19  C18   180.00   0.0  0
 JQT  CONST_47  C35  C20  C21  C22   180.00   0.0  0
 JQT  CONST_48  C35  C20  C19  C24   180.00   0.0  0
 JQT  CONST_49  C35  C20  C21  C25     0.00   0.0  0
 JQT  CONST_50  H2   C05  C04  C03   180.00   0.0  0
 JQT  CONST_51  H4   C08  C03  C04   180.00   0.0  0
 JQT  CONST_52  H3   C06  C05  C04   180.00   0.0  0
 JQT  CONST_53  H1   C04  C05  C06   180.00   0.0  0
 JQT  CONST_54  H7   C13  C12  C11   180.00   0.0  0
 JQT  CONST_55  H8   C16  C11  C12   180.00   0.0  0
 JQT  CONST_56  H12  C23  C24  C19   180.00   0.0  0
 JQT  CONST_57  H13  C24  C19  C20   180.00   0.0  0
 JQT  CONST_58  H11  C22  C21  C20   180.00   0.0  0
 JQT  CONST_59  H14  C26  C25  C21     0.00   0.0  0
 JQT  CONST_60  H16  C30  C25  C21     0.00   0.0  0
 JQT  CONST_61  H15  C27  C26  C25   180.00   0.0  0
 JQT  CONST_62  H34  O44  C42  C41   180.00   0.0  0
 JQT  Var_01    C33  C32  O31  C28    44.47  30.0  1
 JQT  Var_02    C32  C33  O34  C29    44.97  30.0  1
 JQT  Var_03    C41  N37  C38  C39    19.37  30.0  1
 JQT  Var_04    O34  C33  C32  O31   -60.54  30.0  1
 JQT  Var_05    N37  C36  C12  C11   -69.44  30.0  3
 JQT  Var_06    O10  C09  C07  C06   -92.73  30.0  2
 JQT  Var_07    C12  C11  O10  C09   179.28  30.0  2
 JQT  Var_08    C19  C18  O17  C15  -176.58  30.0  2
 JQT  Var_09    O17  C18  C19  C20  -174.16  30.0  1
 JQT  Var_10    H21  C35  C20  C19    77.19  30.0  2

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
 JQT  chir_01  C39  O43  C40  C38  positiv
 JQT  chir_02  C41  N37  C42  C40  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
 JQT  plan-1  C02  0.020
 JQT  plan-1  C03  0.020
 JQT  plan-1  C04  0.020
 JQT  plan-1  C05  0.020
 JQT  plan-1  C06  0.020
 JQT  plan-1  C07  0.020
 JQT  plan-1  C08  0.020
 JQT  plan-1  C09  0.020
 JQT  plan-1  N01  0.020
 JQT  plan-1  H1   0.020
 JQT  plan-1  H2   0.020
 JQT  plan-1  H3   0.020
 JQT  plan-1  H4   0.020
 JQT  plan-2  C21  0.020
 JQT  plan-2  C25  0.020
 JQT  plan-2  C26  0.020
 JQT  plan-2  C27  0.020
 JQT  plan-2  C28  0.020
 JQT  plan-2  C29  0.020
 JQT  plan-2  C30  0.020
 JQT  plan-2  O31  0.020
 JQT  plan-2  O34  0.020
 JQT  plan-2  H14  0.020
 JQT  plan-2  H15  0.020
 JQT  plan-2  H16  0.020
 JQT  plan-3  C11  0.020
 JQT  plan-3  C12  0.020
 JQT  plan-3  C13  0.020
 JQT  plan-3  C14  0.020
 JQT  plan-3  C15  0.020
 JQT  plan-3  C16  0.020
 JQT  plan-3  C36  0.020
 JQT  plan-3  O10  0.020
 JQT  plan-3  O17  0.020
 JQT  plan-3  CL   0.020
 JQT  plan-3  H7   0.020
 JQT  plan-3  H8   0.020
 JQT  plan-4  C19  0.020
 JQT  plan-4  C20  0.020
 JQT  plan-4  C21  0.020
 JQT  plan-4  C22  0.020
 JQT  plan-4  C23  0.020
 JQT  plan-4  C24  0.020
 JQT  plan-4  C25  0.020
 JQT  plan-4  C35  0.020
 JQT  plan-4  H11  0.020
 JQT  plan-4  H12  0.020
 JQT  plan-4  H13  0.020
 JQT  plan-4  C18  0.020
 JQT  plan-5  C41  0.020
 JQT  plan-5  C42  0.020
 JQT  plan-5  O45  0.020
 JQT  plan-5  H34  0.020
 JQT  plan-5  O44  0.020

