# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 03:17:08 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(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
 QCH  QCH  '(2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid'  ligand  74  38  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QCH
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
 QCH  C1    C  CR16  0  -0.256  -6.0476  -3.0043   1.4204
 QCH  C2    C  CR16  0  -0.235  -5.3730  -4.2129   1.4215
 QCH  C3    C  CR16  0  -0.281  -5.5330  -1.9417   0.6946
 QCH  C4    C  CR16  0  -0.296  -4.2031  -4.3423   0.6875
 QCH  C5    C  CR16  0  -0.337   2.3719  -2.9736  -0.5961
 QCH  C6    C  CR16  0  -0.352   3.4858  -2.1797  -0.3706
 QCH  C7    C  CR6   0  -0.067  -4.3502  -2.0620  -0.0373
 QCH  C8    C  CR6   0  -0.180   1.0230  -1.0183  -0.8972
 QCH  C9    C  CR6   0   0.099  -3.6735  -3.2925  -0.0584
 QCH  C10   C  CR6   0   0.107   1.1313  -2.4096  -0.8615
 QCH  C11   C  CR6   0   0.310   3.3775  -0.7991  -0.4046
 QCH  C12   C  CR6   0   0.338   2.1351  -0.2137  -0.6668
 QCH  C13   C  CH2   0  -0.429  -2.9414   5.2776   1.1695
 QCH  C14   C  CH2   0  -0.431  -2.9548   3.9864   1.9803
 QCH  C15   C  C     0   0.554  -3.9071  -0.8741  -0.8331
 QCH  C17   C  C     0   0.555   7.8462   2.3496   1.0305
 QCH  C19   C  CH2   0  -0.417  -3.9792   4.0570  -0.7744
 QCH  C20   C  CH2   0  -0.408  -2.8724   2.7632   1.0725
 QCH  C21   C  CH2   0  -0.185   3.1983   1.8578  -0.8333
 QCH  C22   C  CH1   0  -0.306  -3.9879   2.7535   0.0261
 QCH  C24   C  CH2   0  -0.344  -2.4052  -3.5664  -0.8297
 QCH  C25   C  CH2   0  -0.349  -0.0687  -3.2877  -1.0990
 QCH  C26   C  CH3   0  -0.517  -1.0069  -3.1131   1.0957
 QCH  C28   C  CH2   0  -0.220  -3.8789   1.5734  -0.9309
 QCH  C29   C  CH2   0  -0.460   5.5408   2.0734   0.0471
 QCH  N30   N  NH1   0  -0.630  -4.0761   0.3099  -0.2469
 QCH  N31   N  NT    0  -0.403  -1.2255  -2.8862  -0.3171
 QCH  O32   O  O     0  -0.422  -0.8104   0.3550  -0.2845
 QCH  O33   O  O     0  -0.444   8.0592   3.3179   0.3443
 QCH  O34   O  O     0  -0.540  -3.4752  -0.9810  -1.9858
 QCH  O35   O  OH1   0  -0.626  -0.8335  -0.6624  -2.2794
 QCH  O36   O  OH1   0  -0.596   8.7269   1.8716   1.9039
 QCH  O37   O  O2    0  -0.471   1.9866   1.1269  -0.7272
 QCH  O38   O  O2    0  -0.488   4.4802  -0.0503  -0.1730
 QCH  C18   C  CH2   0  -0.433  -4.0583   5.2804   0.1327
 QCH  C23   C  CH1   0  -0.020   4.2312   1.3182   0.1344
 QCH  H1    H  HCR6  0   0.264  -6.9708  -2.8852   1.9714
 QCH  H2    H  HCR6  0   0.264  -5.7534  -5.0547   1.9850
 QCH  H3    H  HCR6  0   0.266  -6.0879  -1.0121   0.6794
 QCH  H4    H  HCR6  0   0.258  -3.6821  -5.2920   0.6899
 QCH  H5    H  HCR6  0   0.255   2.4695  -4.0510  -0.5465
 QCH  H6    H  HCR6  0   0.269   4.4477  -2.6284  -0.1556
 QCH  H241  H  HCH2  0   0.214  -2.2571  -4.6588  -0.8239
 QCH  H242  H  HCH2  0   0.257  -2.5308  -3.2762  -1.8734
 QCH  H251  H  HCH2  0   0.258  -0.3429  -3.2470  -2.1559
 QCH  H252  H  HCH2  0   0.223   0.2161  -4.3334  -0.8955
 QCH  H131  H  HCH2  0   0.226  -3.0329   6.1437   1.8295
 QCH  H132  H  HCH2  0   0.208  -1.9750   5.3722   0.6619
 QCH  H141  H  HCH2  0   0.227  -2.1239   3.9759   2.6899
 QCH  H142  H  HCH2  0   0.208  -3.8724   3.9408   2.5772
 QCH  H181  H  HCH2  0   0.210  -5.0269   5.2850   0.6448
 QCH  H182  H  HCH2  0   0.228  -4.0209   6.1925  -0.4677
 QCH  H201  H  HCH2  0   0.216  -1.9073   2.7558   0.5559
 QCH  H202  H  HCH2  0   0.223  -2.8980   1.8532   1.6776
 QCH  H30   H  HNH1  0   0.407  -4.3554   0.3354   0.7204
 QCH  H35   H  HOH1  0   0.491  -1.8133  -0.5387  -2.2568
 QCH  H271  H  HCH2  0   0.289   6.8482   0.5036   0.7798
 QCH  H272  H  HCH2  0   0.283   6.1827   1.5127   2.0364
 QCH  H36   H  HOH1  0   0.479   9.5316   2.4108   1.8915
 QCH  H191  H  HCH2  0   0.211  -3.0610   4.1040  -1.3725
 QCH  H192  H  HCH2  0   0.229  -4.8117   4.0623  -1.4835
 QCH  H22   H  HCH1  0   0.222  -4.9545   2.6919   0.5463
 QCH  H211  H  HCH2  0   0.240   3.5791   1.8101  -1.8599
 QCH  H212  H  HCH2  0   0.262   2.9606   2.8949  -0.6007
 QCH  H23   H  HCH1  0   0.252   3.8331   1.3880   1.1561
 QCH  H281  H  HCH2  0   0.241  -4.6281   1.6726  -1.7226
 QCH  H282  H  HCH2  0   0.237  -2.8976   1.5840  -1.4079
 QCH  H261  H  HCH3  0   0.193  -0.8626  -4.1755   1.3469
 QCH  H262  H  HCH3  0   0.241  -0.1198  -2.5712   1.4234
 QCH  H263  H  HCH3  0   0.241  -1.8484  -2.7411   1.6786
 QCH  H291  H  HCH2  0   0.255   5.3306   3.1207   0.2743
 QCH  H292  H  HCH2  0   0.249   5.9175   2.0399  -0.9782
 QCH  C16   C  C     0   0.470  -0.3070  -0.3731  -1.1024
 QCH  C27   C  CH2   0  -0.583   6.5816   1.5368   1.0172

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
 QCH  C1   C2    aromatic  1.384  0.020  1.384
 QCH  C1   C3    aromatic  1.386  0.020  1.386
 QCH  C2   C4    aromatic  1.387  0.020  1.387
 QCH  C3   C7    aromatic  1.396  0.020  1.396
 QCH  C4   C9    aromatic  1.393  0.020  1.393
 QCH  C5   C6    aromatic  1.386  0.020  1.386
 QCH  C5   C10   aromatic  1.388  0.020  1.388
 QCH  C6   C11   aromatic  1.385  0.020  1.385
 QCH  C7   C9    aromatic  1.404  0.020  1.404
 QCH  C7   C15   single    1.497  0.020  1.497
 QCH  C8   C10   aromatic  1.396  0.020  1.396
 QCH  C8   C12   aromatic  1.392  0.020  1.392
 QCH  C8   C16   single    1.492  0.020  1.492
 QCH  C9   C24   single    1.509  0.020  1.509
 QCH  C10  C25   single    1.506  0.020  1.506
 QCH  C11  C12   aromatic  1.398  0.020  1.398
 QCH  C11  O38   single    1.353  0.020  1.353
 QCH  C12  O37   single    1.350  0.020  1.350
 QCH  C13  C14   single    1.525  0.020  1.525
 QCH  C13  C18   single    1.524  0.020  1.524
 QCH  C14  C20   single    1.526  0.020  1.526
 QCH  C15  N30   single    1.332  0.020  1.332
 QCH  C15  O34   double    1.236  0.020  1.236
 QCH  C16  O32   double    1.205  0.020  1.205
 QCH  C16  O35   single    1.321  0.020  1.321
 QCH  C17  C27   single    1.503  0.020  1.503
 QCH  C17  O33   double    1.206  0.020  1.206
 QCH  C17  O36   single    1.329  0.020  1.329
 QCH  C19  C22   single    1.530  0.020  1.530
 QCH  C19  C18   single    1.525  0.020  1.525
 QCH  C20  C22   single    1.529  0.020  1.529
 QCH  C21  O37   single    1.419  0.020  1.419
 QCH  C21  C23   single    1.515  0.020  1.515
 QCH  C22  C28   single    1.523  0.020  1.523
 QCH  C24  N31   single    1.455  0.020  1.455
 QCH  C25  N31   single    1.453  0.020  1.453
 QCH  C26  N31   single    1.447  0.020  1.447
 QCH  C27  C29   single    1.521  0.020  1.521
 QCH  C28  N30   single    1.450  0.020  1.450
 QCH  C29  C23   single    1.514  0.020  1.514
 QCH  O38  C23   single    1.425  0.020  1.425
 QCH  C1   H1    single    0.930  0.020  1.080
 QCH  C2   H2    single    0.930  0.020  1.080
 QCH  C3   H3    single    0.930  0.020  1.080
 QCH  C4   H4    single    0.930  0.020  1.080
 QCH  C5   H5    single    0.930  0.020  1.080
 QCH  C6   H6    single    0.930  0.020  1.080
 QCH  C24  H241  single    0.970  0.020  1.090
 QCH  C24  H242  single    0.970  0.020  1.090
 QCH  C25  H251  single    0.970  0.020  1.090
 QCH  C25  H252  single    0.970  0.020  1.090
 QCH  C13  H131  single    0.970  0.020  1.090
 QCH  C13  H132  single    0.970  0.020  1.090
 QCH  C14  H141  single    0.970  0.020  1.090
 QCH  C14  H142  single    0.970  0.020  1.090
 QCH  C18  H181  single    0.970  0.020  1.090
 QCH  C18  H182  single    0.970  0.020  1.090
 QCH  C20  H201  single    0.970  0.020  1.090
 QCH  C20  H202  single    0.970  0.020  1.090
 QCH  N30  H30   single    0.860  0.020  1.020
 QCH  O35  H35   single    0.850  0.020  0.980
 QCH  C27  H271  single    0.970  0.020  1.090
 QCH  C27  H272  single    0.970  0.020  1.090
 QCH  O36  H36   single    0.850  0.020  0.980
 QCH  C19  H191  single    0.970  0.020  1.090
 QCH  C19  H192  single    0.970  0.020  1.090
 QCH  C22  H22   single    0.970  0.020  1.090
 QCH  C21  H211  single    0.970  0.020  1.090
 QCH  C21  H212  single    0.970  0.020  1.090
 QCH  C23  H23   single    0.970  0.020  1.090
 QCH  C28  H281  single    0.970  0.020  1.090
 QCH  C28  H282  single    0.970  0.020  1.090
 QCH  C26  H261  single    0.970  0.020  1.090
 QCH  C26  H262  single    0.970  0.020  1.090
 QCH  C26  H263  single    0.970  0.020  1.090
 QCH  C29  H291  single    0.970  0.020  1.090
 QCH  C29  H292  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
 QCH  H1    C1   C3    119.94  3.000
 QCH  H1    C1   C2    120.78  3.000
 QCH  C3    C1   C2    119.27  3.000
 QCH  H2    C2   C4    119.97  3.000
 QCH  H2    C2   C1    120.55  3.000
 QCH  C4    C2   C1    119.48  3.000
 QCH  H3    C3   C7    120.06  3.000
 QCH  H3    C3   C1    118.38  3.000
 QCH  C7    C3   C1    121.53  3.000
 QCH  H4    C4   C9    118.64  3.000
 QCH  H4    C4   C2    119.10  3.000
 QCH  C9    C4   C2    122.27  3.000
 QCH  H5    C5   C10   119.57  3.000
 QCH  H5    C5   C6    119.34  3.000
 QCH  C10   C5   C6    121.09  3.000
 QCH  H6    C6   C11   119.16  3.000
 QCH  H6    C6   C5    120.57  3.000
 QCH  C11   C6   C5    120.26  3.000
 QCH  C15   C7   C9    123.00  3.000
 QCH  C15   C7   C3    117.46  3.000
 QCH  C9    C7   C3    119.45  3.000
 QCH  C16   C8   C12   119.01  3.000
 QCH  C16   C8   C10   120.23  3.000
 QCH  C12   C8   C10   120.66  3.000
 QCH  C24   C9   C7    124.86  3.000
 QCH  C24   C9   C4    117.16  3.000
 QCH  C7    C9   C4    117.98  3.000
 QCH  C25   C10  C8    121.02  3.000
 QCH  C25   C10  C5    120.35  3.000
 QCH  C8    C10  C5    118.63  3.000
 QCH  O38   C11  C12   121.64  3.000
 QCH  O38   C11  C6    118.93  3.000
 QCH  C12   C11  C6    119.43  3.000
 QCH  O37   C12  C11   121.45  3.000
 QCH  O37   C12  C8    118.60  3.000
 QCH  C11   C12  C8    119.93  3.000
 QCH  H132  C13  H131  106.57  3.000
 QCH  H132  C13  C18   109.33  3.000
 QCH  H131  C13  C18   110.37  3.000
 QCH  H132  C13  C14   109.11  3.000
 QCH  H131  C13  C14   110.44  3.000
 QCH  C18   C13  C14   110.91  3.000
 QCH  H142  C14  H141  106.42  3.000
 QCH  H142  C14  C20   109.63  3.000
 QCH  H141  C14  C20   109.74  3.000
 QCH  H142  C14  C13   109.41  3.000
 QCH  H141  C14  C13   110.29  3.000
 QCH  C20   C14  C13   111.23  3.000
 QCH  O34   C15  N30   122.13  3.000
 QCH  O34   C15  C7    122.05  3.000
 QCH  N30   C15  C7    115.72  3.000
 QCH  O36   C17  O33   123.07  3.000
 QCH  O36   C17  C27   111.64  3.000
 QCH  O33   C17  C27   125.29  3.000
 QCH  H192  C19  H191  106.46  3.000
 QCH  H192  C19  C18   110.02  3.000
 QCH  H191  C19  C18   109.48  3.000
 QCH  H192  C19  C22   109.82  3.000
 QCH  H191  C19  C22   109.06  3.000
 QCH  C18   C19  C22   111.84  3.000
 QCH  H202  C20  H201  106.03  3.000
 QCH  H202  C20  C22   110.88  3.000
 QCH  H201  C20  C22   108.66  3.000
 QCH  H202  C20  C14   109.69  3.000
 QCH  H201  C20  C14   109.50  3.000
 QCH  C22   C20  C14   111.89  3.000
 QCH  H212  C21  H211  108.50  3.000
 QCH  H212  C21  C23   110.58  3.000
 QCH  H211  C21  C23   110.24  3.000
 QCH  H212  C21  O37   106.75  3.000
 QCH  H211  C21  O37   110.14  3.000
 QCH  C23   C21  O37   110.55  3.000
 QCH  H22   C22  C28   108.46  3.000
 QCH  H22   C22  C20   108.53  3.000
 QCH  C28   C22  C20   112.49  3.000
 QCH  H22   C22  C19   107.48  3.000
 QCH  C28   C22  C19   109.33  3.000
 QCH  C20   C22  C19   110.40  3.000
 QCH  H242  C24  H241  106.51  3.000
 QCH  H242  C24  N31   107.83  3.000
 QCH  H241  C24  N31   110.63  3.000
 QCH  H242  C24  C9    110.12  3.000
 QCH  H241  C24  C9    106.86  3.000
 QCH  N31   C24  C9    114.60  3.000
 QCH  H252  C25  H251  106.17  3.000
 QCH  H252  C25  N31   111.62  3.000
 QCH  H251  C25  N31   108.09  3.000
 QCH  H252  C25  C10   108.55  3.000
 QCH  H251  C25  C10   109.32  3.000
 QCH  N31   C25  C10   112.86  3.000
 QCH  H263  C26  H262  107.34  3.000
 QCH  H263  C26  H261  107.98  3.000
 QCH  H262  C26  H261  107.73  3.000
 QCH  H263  C26  N31   110.62  3.000
 QCH  H262  C26  N31   109.78  3.000
 QCH  H261  C26  N31   113.18  3.000
 QCH  H282  C28  H281  107.37  3.000
 QCH  H282  C28  N30   109.69  3.000
 QCH  H281  C28  N30   109.09  3.000
 QCH  H282  C28  C22   109.35  3.000
 QCH  H281  C28  C22   109.59  3.000
 QCH  N30   C28  C22   111.65  3.000
 QCH  H292  C29  H291  106.92  3.000
 QCH  H292  C29  C23   109.68  3.000
 QCH  H291  C29  C23   107.44  3.000
 QCH  H292  C29  C27   110.60  3.000
 QCH  H291  C29  C27   109.72  3.000
 QCH  C23   C29  C27   112.28  3.000
 QCH  H30   N30  C28   117.94  3.000
 QCH  H30   N30  C15   118.71  3.000
 QCH  C28   N30  C15   123.34  3.000
 QCH  C26   N31  C25   111.20  3.000
 QCH  C26   N31  C24   113.15  3.000
 QCH  C25   N31  C24   109.07  3.000
 QCH  H35   O35  C16   110.32  3.000
 QCH  H36   O36  C17   109.99  3.000
 QCH  C21   O37  C12   114.89  3.000
 QCH  C23   O38  C11   115.23  3.000
 QCH  H182  C18  H181  106.47  3.000
 QCH  H182  C18  C19   109.95  3.000
 QCH  H181  C18  C19   109.10  3.000
 QCH  H182  C18  C13   110.50  3.000
 QCH  H181  C18  C13   109.27  3.000
 QCH  C19   C18  C13   111.42  3.000
 QCH  H23   C23  O38   108.96  3.000
 QCH  H23   C23  C29   109.59  3.000
 QCH  O38   C23  C29   108.39  3.000
 QCH  H23   C23  C21   108.93  3.000
 QCH  O38   C23  C21   108.88  3.000
 QCH  C29   C23  C21   112.04  3.000
 QCH  O35   C16  O32   124.77  3.000
 QCH  O35   C16  C8    112.51  3.000
 QCH  O32   C16  C8    122.69  3.000
 QCH  H272  C27  H271  105.68  3.000
 QCH  H272  C27  C29   110.63  3.000
 QCH  H271  C27  C29   111.22  3.000
 QCH  H272  C27  C17   108.07  3.000
 QCH  H271  C27  C17   107.93  3.000
 QCH  C29   C27  C17   112.99  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
 QCH  CONST_01  C9    C4   C2   C1      0.00   0.0  0
 QCH  CONST_02  C9    C7   C3   C1      0.00   0.0  0
 QCH  CONST_03  C7    C3   C1   C2      0.00   0.0  0
 QCH  CONST_04  C7    C9   C4   C2      0.00   0.0  0
 QCH  CONST_05  C4    C2   C1   C3      0.00   0.0  0
 QCH  CONST_06  C4    C9   C7   C3      0.00   0.0  0
 QCH  CONST_07  C12   C11  C6   C5      0.00   0.0  0
 QCH  CONST_08  C12   C8   C10  C5      0.00   0.0  0
 QCH  CONST_09  C8    C10  C5   C6      0.00   0.0  0
 QCH  CONST_10  C8    C12  C11  C6      0.00   0.0  0
 QCH  CONST_11  C11   C6   C5   C10     0.00   0.0  0
 QCH  CONST_12  C11   C12  C8   C10     0.00   0.0  0
 QCH  CONST_13  C15   C7   C3   C1    180.00   0.0  0
 QCH  CONST_14  C24   C9   C4   C2    180.00   0.0  0
 QCH  CONST_15  C24   C9   C7   C3    180.00   0.0  0
 QCH  CONST_16  C15   C7   C9   C4    180.00   0.0  0
 QCH  CONST_17  C16   C8   C10  C5    180.00   0.0  0
 QCH  CONST_18  C25   C10  C5   C6    180.00   0.0  0
 QCH  CONST_19  C16   C8   C12  C11   180.00   0.0  0
 QCH  CONST_20  C25   C10  C8   C12   180.00   0.0  0
 QCH  CONST_21  O37   C12  C8   C16     0.00   0.0  0
 QCH  CONST_22  H4    C4   C2   C1    180.00   0.0  0
 QCH  CONST_23  H3    C3   C1   C2    180.00   0.0  0
 QCH  CONST_24  H2    C2   C1   C3    180.00   0.0  0
 QCH  CONST_25  H1    C1   C2   C4    180.00   0.0  0
 QCH  CONST_26  H5    C5   C10  C8    180.00   0.0  0
 QCH  CONST_27  H6    C6   C5   C10   180.00   0.0  0
 QCH  CONST_28  C28   N30  C15  C7    180.00   0.0  0
 QCH  CONST_29  H30   N30  C15  C7      0.00   0.0  0
 QCH  CONST_31  O34   C15  N30  C28     0.00   0.0  0
 QCH  CONST_32  H36   O36  C17  C27   180.00   0.0  0
 QCH  Var_01    C23   C21  O37  C12   -44.58  30.0  1
 QCH  Var_02    C22   C20  C14  C13   -55.72  30.0  1
 QCH  Var_03    C22   C19  C18  C13    55.51  30.0  1
 QCH  Var_04    C19   C18  C13  C14   -55.47  30.0  1
 QCH  Var_05    C18   C13  C14  C20    55.51  30.0  1
 QCH  Var_06    N30   C15  C7   C3     39.72  30.0  2
 QCH  Var_07    N31   C24  C9   C4   -110.40  30.0  2
 QCH  Var_08    N31   C25  C10  C5    131.27  30.0  2
 QCH  Var_09    O32   C16  C8   C10   118.35  30.0  2
 QCH  Var_10    C25   N31  C24  C9    177.00  30.0  3
 QCH  Var_11    C24   N31  C25  C10   166.65  30.0  3
 QCH  Var_12    C22   C28  N30  C15  -173.50  30.0  1
 QCH  Var_13    C23   C29  C27  C17  -174.96  30.0  3
 QCH  Var_14    O33   C17  C27  C29    -1.14  30.0  2
 QCH  Var_15    H261  C26  N31  C24    60.27  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
 QCH  chir_01  C22  C19  C20  C28  positiv
 QCH  chir_02  C23  C21  C29  O38  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
 QCH  plan-1  C1   0.020
 QCH  plan-1  C2   0.020
 QCH  plan-1  C3   0.020
 QCH  plan-1  C4   0.020
 QCH  plan-1  C7   0.020
 QCH  plan-1  C9   0.020
 QCH  plan-1  C15  0.020
 QCH  plan-1  C24  0.020
 QCH  plan-1  H1   0.020
 QCH  plan-1  H2   0.020
 QCH  plan-1  H3   0.020
 QCH  plan-1  H4   0.020
 QCH  plan-2  C5   0.020
 QCH  plan-2  C6   0.020
 QCH  plan-2  C8   0.020
 QCH  plan-2  C10  0.020
 QCH  plan-2  C11  0.020
 QCH  plan-2  C12  0.020
 QCH  plan-2  C25  0.020
 QCH  plan-2  O37  0.020
 QCH  plan-2  O38  0.020
 QCH  plan-2  H5   0.020
 QCH  plan-2  H6   0.020
 QCH  plan-2  C16  0.020
 QCH  plan-3  C7   0.020
 QCH  plan-3  C15  0.020
 QCH  plan-3  C28  0.020
 QCH  plan-3  N30  0.020
 QCH  plan-3  O34  0.020
 QCH  plan-3  H30  0.020
 QCH  plan-4  C17  0.020
 QCH  plan-4  O33  0.020
 QCH  plan-4  O36  0.020
 QCH  plan-4  H36  0.020
 QCH  plan-4  C27  0.020
 QCH  plan-5  C8   0.020
 QCH  plan-5  O32  0.020
 QCH  plan-5  O35  0.020
 QCH  plan-5  H35  0.020
 QCH  plan-5  C16  0.020

