# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 09:50:15 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: [(2~{R})-oxolan-2-yl]methyl (4~{R})-4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1c2ccccc2c3cc(ccc13)[C@H]4C(=C(C)NC5=C4C(=O)CCC5)C(=O)OC[C@H]6CCCO6
#
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
 6QS  6QS  '[(2~{R})-oxolan-2-yl]methyl (4~{R})-4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxylate'  ligand  68  36  .  2021-08-05  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6QS
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
 6QS  O01  O  O     0  -0.441   2.7427  -2.3441  -1.9699
 6QS  C02  C  C     0   0.365   3.3793  -1.9021  -1.0241
 6QS  C03  C  CH2   0  -0.564   4.6478  -2.5817  -0.5600
 6QS  C04  C  CH2   0  -0.456   5.6129  -1.6348   0.1352
 6QS  C05  C  CH2   0  -0.533   4.9103  -0.8792   1.2500
 6QS  C06  C  C     0   0.368   3.6460  -0.2550   0.7532
 6QS  C07  C  C     0  -0.102   2.9237  -0.7374  -0.2852
 6QS  C08  C  CH1   0  -0.407   1.5913  -0.1314  -0.6455
 6QS  C09  C  C     0  -0.170   1.4793   1.2828  -0.1074
 6QS  C10  C  C     0   0.582   0.4878   2.1112  -0.7936
 6QS  O11  O  O2    0  -0.467   0.4678   3.3849  -0.4135
 6QS  C12  C  CH2   0  -0.172  -0.4934   4.2540  -1.0045
 6QS  C13  C  CH1   0   0.012  -0.3105   5.6233  -0.3826
 6QS  O14  O  O2    0  -0.499  -0.4905   5.5500   1.0245
 6QS  C15  C  CH2   0  -0.155  -1.5936   6.3501   1.4274
 6QS  C16  C  CH2   0  -0.494  -2.4332   6.5592   0.1793
 6QS  C17  C  CH2   0  -0.514  -1.3584   6.6132  -0.9014
 6QS  O18  O  O     0  -0.469  -0.2425   1.6860  -1.6650
 6QS  C19  C  C     0   0.348   2.2328   1.6907   0.9457
 6QS  C20  C  CH3   0  -0.737   2.1663   2.9866   1.6978
 6QS  N21  N  NH1   0  -0.729   3.2231   0.8591   1.4130
 6QS  C22  C  CR6   0   0.212   0.4523  -1.0062  -0.1496
 6QS  C23  C  CR16  0  -0.316   0.3256  -1.2855   1.2204
 6QS  C24  C  CR16  0  -0.307  -0.6881  -2.0813   1.7244
 6QS  C25  C  CR16  0  -0.450  -0.4688  -1.5398  -1.0349
 6QS  C26  C  CR56  0   0.094  -1.5029  -2.3408  -0.5583
 6QS  C27  C  CR56  0   0.331  -1.6030  -2.6122   0.8193
 6QS  N28  N  NR5   0  -0.622  -2.6836  -3.4311   1.0470
 6QS  C29  C  CH2   0  -0.333  -3.1442  -3.8585   2.3484
 6QS  C30  C  CH3   0  -0.663  -4.0014  -2.8167   3.0496
 6QS  C31  C  CR56  0   0.352  -3.3103  -3.6751  -0.1511
 6QS  C32  C  CR56  0   0.051  -2.6036  -3.0253  -1.1854
 6QS  C33  C  CR16  0  -0.375  -3.0437  -3.1386  -2.5016
 6QS  C34  C  CR16  0  -0.274  -4.1770  -3.8879  -2.7685
 6QS  C35  C  CR16  0  -0.272  -4.8708  -4.5227  -1.7312
 6QS  C36  C  CR16  0  -0.325  -4.4527  -4.4274  -0.4143
 6QS  H1   H  HCH2  0   0.263   4.3510  -3.3784   0.1334
 6QS  H2   H  HCH2  0   0.263   5.1175  -3.0736  -1.4131
 6QS  H3   H  HCH2  0   0.252   6.4585  -2.1913   0.5404
 6QS  H4   H  HCH2  0   0.241   6.0197  -0.9222  -0.5865
 6QS  H5   H  HCH2  0   0.275   4.6635  -1.5615   2.0710
 6QS  H6   H  HCH2  0   0.271   5.5643  -0.1124   1.6705
 6QS  H7   H  HCH2  0   0.233  -0.3338   4.3205  -2.0840
 6QS  H8   H  HCH2  0   0.230  -1.5073   3.8797  -0.8322
 6QS  H9   H  HCH1  0   0.235   0.7056   5.9744  -0.5965
 6QS  H10  H  HCH2  0   0.227  -2.1300   5.8354   2.2269
 6QS  H11  H  HCH2  0   0.239  -3.1112   5.7183   0.0195
 6QS  H12  H  HCH2  0   0.253  -0.9309   7.6152  -0.9647
 6QS  H13  H  HCH2  0   0.255  -1.7292   6.3531  -1.8935
 6QS  H14  H  HCH3  0   0.271   1.1488   3.3122   1.8833
 6QS  H15  H  HCH3  0   0.249   2.6697   2.8831   2.6590
 6QS  H16  H  HCH3  0   0.267   2.6702   3.7811   1.1472
 6QS  H17  H  HCR6  0   0.248   1.0403  -0.8657   1.9183
 6QS  H18  H  HCR6  0   0.259  -0.7586  -2.2751   2.7872
 6QS  H19  H  HCR6  0   0.229  -0.3829  -1.3263  -2.0937
 6QS  H20  H  HCH2  0   0.264  -3.7005  -4.7875   2.2228
 6QS  H21  H  HCH2  0   0.260  -2.2723  -4.1073   2.9559
 6QS  H22  H  HCH3  0   0.239  -4.3152  -3.1886   4.0248
 6QS  H23  H  HCH3  0   0.234  -3.4510  -1.8888   3.2058
 6QS  H24  H  HCH3  0   0.233  -4.8971  -2.5866   2.4725
 6QS  H25  H  HCR6  0   0.246  -2.5098  -2.6463  -3.3053
 6QS  H26  H  HCR6  0   0.249  -4.5334  -3.9841  -3.7855
 6QS  H27  H  HCR6  0   0.254  -5.7572  -5.1000  -1.9608
 6QS  H28  H  HCR6  0   0.263  -5.0024  -4.9233   0.3755
 6QS  H29  H  HCH1  0   0.261   1.5143  -0.0959  -1.7348
 6QS  H30  H  HCH2  0   0.202  -1.2439   7.3120   1.8219
 6QS  H31  H  HCH2  0   0.252  -3.0345   7.4664   0.2283
 6QS  H32  H  HNH1  0   0.412   3.7896   1.1968   2.1751

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
 6QS  O01  C02  double    1.223  0.020  1.223
 6QS  O14  C15  single    1.421  0.020  1.421
 6QS  O14  C13  single    1.420  0.020  1.420
 6QS  C02  C07  single    1.453  0.020  1.453
 6QS  C02  C03  single    1.512  0.020  1.512
 6QS  C15  C16  single    1.519  0.020  1.519
 6QS  C23  C24  aromatic  1.384  0.020  1.384
 6QS  C23  C22  aromatic  1.404  0.020  1.404
 6QS  C08  C07  single    1.507  0.020  1.507
 6QS  C08  C09  single    1.517  0.020  1.517
 6QS  C08  C22  single    1.519  0.020  1.519
 6QS  O11  C10  single    1.329  0.020  1.329
 6QS  O11  C12  single    1.424  0.020  1.424
 6QS  C07  C06  double    1.354  0.020  1.354
 6QS  C03  C04  single    1.520  0.020  1.520
 6QS  C04  C05  single    1.519  0.020  1.519
 6QS  C13  C12  single    1.515  0.020  1.515
 6QS  C13  C17  single    1.532  0.020  1.532
 6QS  C10  C09  single    1.463  0.020  1.463
 6QS  C10  O18  double    1.214  0.020  1.214
 6QS  C24  C27  aromatic  1.392  0.020  1.392
 6QS  C09  C19  double    1.358  0.020  1.358
 6QS  C22  C25  aromatic  1.385  0.020  1.385
 6QS  C06  C05  single    1.495  0.020  1.495
 6QS  C06  N21  single    1.362  0.020  1.362
 6QS  C16  C17  single    1.525  0.020  1.525
 6QS  C19  N21  single    1.375  0.020  1.375
 6QS  C19  C20  single    1.500  0.020  1.500
 6QS  C27  C26  aromatic  1.408  0.020  1.408
 6QS  C27  N28  aromatic  1.375  0.020  1.375
 6QS  C25  C26  aromatic  1.392  0.020  1.392
 6QS  C29  N28  single    1.445  0.020  1.445
 6QS  C29  C30  single    1.520  0.020  1.520
 6QS  C26  C32  aromatic  1.440  0.020  1.440
 6QS  N28  C31  aromatic  1.374  0.020  1.374
 6QS  C31  C32  aromatic  1.411  0.020  1.411
 6QS  C31  C36  aromatic  1.393  0.020  1.393
 6QS  C32  C33  aromatic  1.392  0.020  1.392
 6QS  C36  C35  aromatic  1.385  0.020  1.385
 6QS  C33  C34  aromatic  1.385  0.020  1.385
 6QS  C35  C34  aromatic  1.400  0.020  1.400
 6QS  C03  H1   single    0.970  0.020  1.090
 6QS  C03  H2   single    0.970  0.020  1.090
 6QS  C04  H3   single    0.970  0.020  1.090
 6QS  C04  H4   single    0.970  0.020  1.090
 6QS  C05  H5   single    0.970  0.020  1.090
 6QS  C05  H6   single    0.970  0.020  1.090
 6QS  C12  H7   single    0.970  0.020  1.090
 6QS  C12  H8   single    0.970  0.020  1.090
 6QS  C13  H9   single    0.970  0.020  1.090
 6QS  C15  H10  single    0.970  0.020  1.090
 6QS  C16  H11  single    0.970  0.020  1.090
 6QS  C17  H12  single    0.970  0.020  1.090
 6QS  C17  H13  single    0.970  0.020  1.090
 6QS  C20  H14  single    0.970  0.020  1.090
 6QS  C20  H15  single    0.970  0.020  1.090
 6QS  C20  H16  single    0.970  0.020  1.090
 6QS  C23  H17  single    0.930  0.020  1.080
 6QS  C24  H18  single    0.930  0.020  1.080
 6QS  C25  H19  single    0.930  0.020  1.080
 6QS  C29  H20  single    0.970  0.020  1.090
 6QS  C29  H21  single    0.970  0.020  1.090
 6QS  C30  H22  single    0.970  0.020  1.090
 6QS  C30  H23  single    0.970  0.020  1.090
 6QS  C30  H24  single    0.970  0.020  1.090
 6QS  C33  H25  single    0.930  0.020  1.080
 6QS  C34  H26  single    0.930  0.020  1.080
 6QS  C35  H27  single    0.930  0.020  1.080
 6QS  C36  H28  single    0.930  0.020  1.080
 6QS  C08  H29  single    0.970  0.020  1.090
 6QS  C15  H30  single    0.970  0.020  1.090
 6QS  C16  H31  single    0.970  0.020  1.090
 6QS  N21  H32  single    0.860  0.020  1.020

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
 6QS  C07  C02  C03  117.87  3.000
 6QS  C03  C02  O01  120.77  3.000
 6QS  C07  C02  O01  121.33  3.000
 6QS  H2   C03  H1   106.45  3.000
 6QS  H2   C03  C04  111.41  3.000
 6QS  H1   C03  C04  109.58  3.000
 6QS  H2   C03  C02  108.89  3.000
 6QS  H1   C03  C02  107.07  3.000
 6QS  C04  C03  C02  113.14  3.000
 6QS  H4   C04  H3   106.83  3.000
 6QS  H4   C04  C05  109.42  3.000
 6QS  H3   C04  C05  109.87  3.000
 6QS  H4   C04  C03  109.91  3.000
 6QS  H3   C04  C03  110.14  3.000
 6QS  C05  C04  C03  110.60  3.000
 6QS  H6   C05  H5   106.47  3.000
 6QS  H6   C05  C06  109.96  3.000
 6QS  H5   C05  C06  108.58  3.000
 6QS  H6   C05  C04  110.78  3.000
 6QS  H5   C05  C04  110.14  3.000
 6QS  C06  C05  C04  110.79  3.000
 6QS  N21  C06  C07  119.82  3.000
 6QS  N21  C06  C05  116.30  3.000
 6QS  C07  C06  C05  123.87  3.000
 6QS  C08  C07  C06  120.78  3.000
 6QS  C06  C07  C02  120.56  3.000
 6QS  C08  C07  C02  118.55  3.000
 6QS  H29  C08  C22  106.94  3.000
 6QS  H29  C08  C09  108.55  3.000
 6QS  C22  C08  C09  111.44  3.000
 6QS  H29  C08  C07  108.28  3.000
 6QS  C22  C08  C07  110.68  3.000
 6QS  C09  C08  C07  110.80  3.000
 6QS  C19  C09  C10  124.74  3.000
 6QS  C19  C09  C08  120.94  3.000
 6QS  C10  C09  C08  114.30  3.000
 6QS  O18  C10  O11  122.13  3.000
 6QS  O18  C10  C09  123.10  3.000
 6QS  O11  C10  C09  114.75  3.000
 6QS  C12  O11  C10  118.43  3.000
 6QS  H8   C12  H7   108.15  3.000
 6QS  H8   C12  C13  110.87  3.000
 6QS  H7   C12  C13  109.43  3.000
 6QS  H8   C12  O11  110.56  3.000
 6QS  H7   C12  O11  110.39  3.000
 6QS  C13  C12  O11  107.44  3.000
 6QS  H9   C13  C17  111.16  3.000
 6QS  H9   C13  O14  109.10  3.000
 6QS  C17  C13  O14  106.38  3.000
 6QS  H9   C13  C12  108.74  3.000
 6QS  C17  C13  C12  111.25  3.000
 6QS  O14  C13  C12  110.16  3.000
 6QS  C15  O14  C13  110.50  3.000
 6QS  H30  C15  H10  107.86  3.000
 6QS  H30  C15  C16  110.55  3.000
 6QS  H10  C15  C16  113.28  3.000
 6QS  H30  C15  O14  110.38  3.000
 6QS  H10  C15  O14  108.88  3.000
 6QS  C16  C15  O14  105.89  3.000
 6QS  H31  C16  H11  107.76  3.000
 6QS  H31  C16  C17  113.04  3.000
 6QS  H11  C16  C17  111.17  3.000
 6QS  H31  C16  C15  112.51  3.000
 6QS  H11  C16  C15  110.95  3.000
 6QS  C17  C16  C15  101.40  3.000
 6QS  H13  C17  H12  107.42  3.000
 6QS  H13  C17  C16  113.36  3.000
 6QS  H12  C17  C16  110.47  3.000
 6QS  H13  C17  C13  112.74  3.000
 6QS  H12  C17  C13  110.18  3.000
 6QS  C16  C17  C13  102.66  3.000
 6QS  N21  C19  C20  112.58  3.000
 6QS  C20  C19  C09  128.61  3.000
 6QS  N21  C19  C09  118.79  3.000
 6QS  H16  C20  H15  107.53  3.000
 6QS  H16  C20  H14  107.53  3.000
 6QS  H15  C20  H14  108.12  3.000
 6QS  H16  C20  C19  110.85  3.000
 6QS  H15  C20  C19  109.86  3.000
 6QS  H14  C20  C19  112.76  3.000
 6QS  H32  N21  C19  117.33  3.000
 6QS  H32  N21  C06  117.77  3.000
 6QS  C19  N21  C06  123.62  3.000
 6QS  C25  C22  C23  119.16  3.000
 6QS  C25  C22  C08  120.79  3.000
 6QS  C23  C22  C08  120.05  3.000
 6QS  H17  C23  C24  118.12  3.000
 6QS  H17  C23  C22  119.47  3.000
 6QS  C24  C23  C22  122.41  3.000
 6QS  H18  C24  C27  121.81  3.000
 6QS  H18  C24  C23  120.55  3.000
 6QS  C27  C24  C23  117.64  3.000
 6QS  H19  C25  C26  120.45  3.000
 6QS  H19  C25  C22  119.74  3.000
 6QS  C26  C25  C22  119.80  3.000
 6QS  C32  C26  C27  106.27  3.000
 6QS  C32  C26  C25  133.81  3.000
 6QS  C27  C26  C25  119.92  3.000
 6QS  N28  C27  C26  109.44  3.000
 6QS  N28  C27  C24  129.50  3.000
 6QS  C26  C27  C24  121.06  3.000
 6QS  C31  N28  C29  125.97  3.000
 6QS  C31  N28  C27  108.66  3.000
 6QS  C29  N28  C27  125.15  3.000
 6QS  H21  C29  H20  106.12  3.000
 6QS  H21  C29  C30  110.48  3.000
 6QS  H20  C29  C30  110.44  3.000
 6QS  H21  C29  N28  108.31  3.000
 6QS  H20  C29  N28  108.12  3.000
 6QS  C30  C29  N28  113.10  3.000
 6QS  H24  C30  H23  108.12  3.000
 6QS  H24  C30  H22  108.01  3.000
 6QS  H23  C30  H22  107.92  3.000
 6QS  H24  C30  C29  111.33  3.000
 6QS  H23  C30  C29  111.39  3.000
 6QS  H22  C30  C29  109.95  3.000
 6QS  C36  C31  C32  121.39  3.000
 6QS  C36  C31  N28  129.40  3.000
 6QS  C32  C31  N28  109.20  3.000
 6QS  C33  C32  C31  119.81  3.000
 6QS  C33  C32  C26  133.78  3.000
 6QS  C31  C32  C26  106.41  3.000
 6QS  H25  C33  C34  120.42  3.000
 6QS  H25  C33  C32  120.57  3.000
 6QS  C34  C33  C32  119.01  3.000
 6QS  H26  C34  C35  119.53  3.000
 6QS  H26  C34  C33  119.93  3.000
 6QS  C35  C34  C33  120.55  3.000
 6QS  H27  C35  C36  119.05  3.000
 6QS  H27  C35  C34  119.38  3.000
 6QS  C36  C35  C34  121.57  3.000
 6QS  H28  C36  C35  120.58  3.000
 6QS  H28  C36  C31  121.74  3.000
 6QS  C35  C36  C31  117.67  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
 6QS  CONST_01  C27  C24  C23  C22     0.00   0.0  0
 6QS  CONST_02  C27  C26  C25  C22     0.00   0.0  0
 6QS  CONST_03  C32  C26  C25  C22   180.00   0.0  0
 6QS  CONST_04  C26  C27  C24  C23     0.00   0.0  0
 6QS  CONST_05  N28  C27  C24  C23   180.00   0.0  0
 6QS  CONST_06  C26  C25  C22  C23     0.00   0.0  0
 6QS  CONST_07  C25  C22  C23  C24     0.00   0.0  0
 6QS  CONST_08  C25  C26  C27  C24     0.00   0.0  0
 6QS  CONST_09  C32  C26  C27  C24   180.00   0.0  0
 6QS  CONST_10  C31  N28  C27  C24   180.00   0.0  0
 6QS  CONST_11  N28  C27  C26  C25   180.00   0.0  0
 6QS  CONST_12  C31  C32  C26  C25   180.00   0.0  0
 6QS  CONST_13  C33  C32  C26  C25     0.00   0.0  0
 6QS  CONST_14  C31  N28  C27  C26     0.00   0.0  0
 6QS  CONST_15  N28  C31  C32  C26     0.00   0.0  0
 6QS  CONST_16  C36  C31  C32  C26   180.00   0.0  0
 6QS  CONST_17  C34  C33  C32  C26   180.00   0.0  0
 6QS  CONST_18  C31  C32  C26  C27     0.00   0.0  0
 6QS  CONST_19  C33  C32  C26  C27   180.00   0.0  0
 6QS  CONST_20  C32  C31  N28  C27     0.00   0.0  0
 6QS  CONST_21  C36  C31  N28  C27   180.00   0.0  0
 6QS  CONST_22  C32  C26  C27  N28     0.00   0.0  0
 6QS  CONST_23  C33  C32  C31  N28   180.00   0.0  0
 6QS  CONST_24  C35  C36  C31  N28   180.00   0.0  0
 6QS  CONST_25  C34  C33  C32  C31     0.00   0.0  0
 6QS  CONST_26  C34  C35  C36  C31     0.00   0.0  0
 6QS  CONST_27  C35  C36  C31  C32     0.00   0.0  0
 6QS  CONST_28  C35  C34  C33  C32     0.00   0.0  0
 6QS  CONST_29  C36  C31  C32  C33     0.00   0.0  0
 6QS  CONST_30  C36  C35  C34  C33     0.00   0.0  0
 6QS  CONST_31  C24  C23  C22  C08   180.00   0.0  0
 6QS  CONST_32  C26  C25  C22  C08   180.00   0.0  0
 6QS  CONST_33  C29  N28  C27  C24     0.00   0.0  0
 6QS  CONST_34  C29  N28  C27  C26   180.00   0.0  0
 6QS  CONST_35  C32  C31  N28  C29   180.00   0.0  0
 6QS  CONST_36  C36  C31  N28  C29     0.00   0.0  0
 6QS  CONST_37  H17  C23  C22  C08     0.00   0.0  0
 6QS  CONST_38  H19  C25  C22  C08     0.00   0.0  0
 6QS  CONST_39  H18  C24  C23  C22   180.00   0.0  0
 6QS  CONST_40  H25  C33  C32  C26     0.00   0.0  0
 6QS  CONST_41  H28  C36  C31  N28     0.00   0.0  0
 6QS  CONST_42  H27  C35  C36  C31   180.00   0.0  0
 6QS  CONST_43  H26  C34  C33  C32   180.00   0.0  0
 6QS  Var_01    C05  C06  C07  C02    -2.10  30.0  1
 6QS  Var_02    C05  C04  C03  C02    52.45  30.0  1
 6QS  Var_03    C08  C07  C02  C03  -173.92  30.0  1
 6QS  Var_04    C06  C05  C04  C03   -50.75  30.0  1
 6QS  Var_05    C07  C02  C03  C04   -28.19  30.0  1
 6QS  Var_06    C07  C06  C05  C04    27.05  30.0  1
 6QS  Var_07    C19  N21  C06  C05   167.64  30.0  1
 6QS  Var_08    C09  C19  N21  C06    11.22  30.0  1
 6QS  Var_09    N21  C19  C09  C08     8.18  30.0  1
 6QS  Var_10    C16  C15  O14  C13    19.92  30.0  1
 6QS  Var_11    C15  C16  C17  C13    34.45  30.0  1
 6QS  Var_12    C17  C16  C15  O14   -33.95  30.0  1
 6QS  Var_13    O11  C10  C09  C08  -174.09  30.0  2
 6QS  Var_14    C30  C29  N28  C27    81.24  30.0  2
 6QS  Var_15    H14  C20  C19  C09    41.55  30.0  3
 6QS  Var_16    C13  C12  O11  C10   179.14  30.0  3
 6QS  Var_17    H22  C30  C29  N28  -179.70  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
 6QS  chir_01  C08  C07  C09  C22  positiv
 6QS  chir_02  C13  O14  C17  C12  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
 6QS  plan-1  O01  0.020
 6QS  plan-1  C02  0.020
 6QS  plan-1  C03  0.020
 6QS  plan-1  C07  0.020
 6QS  plan-2  C06  0.020
 6QS  plan-2  C19  0.020
 6QS  plan-2  N21  0.020
 6QS  plan-2  H32  0.020
 6QS  plan-3  C08  0.020
 6QS  plan-3  C22  0.020
 6QS  plan-3  C23  0.020
 6QS  plan-3  C24  0.020
 6QS  plan-3  C25  0.020
 6QS  plan-3  C26  0.020
 6QS  plan-3  C27  0.020
 6QS  plan-3  N28  0.020
 6QS  plan-3  C29  0.020
 6QS  plan-3  C31  0.020
 6QS  plan-3  C32  0.020
 6QS  plan-3  C33  0.020
 6QS  plan-3  C34  0.020
 6QS  plan-3  C35  0.020
 6QS  plan-3  C36  0.020
 6QS  plan-3  H17  0.020
 6QS  plan-3  H18  0.020
 6QS  plan-3  H19  0.020
 6QS  plan-3  H25  0.020
 6QS  plan-3  H26  0.020
 6QS  plan-3  H27  0.020
 6QS  plan-3  H28  0.020
 6QS  plan-4  C09  0.020
 6QS  plan-4  C10  0.020
 6QS  plan-4  O11  0.020
 6QS  plan-4  O18  0.020

