# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 06:47:16 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc2c(N[C@H](CCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn5)C(F)(F)F)c1
#
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
 QLS  QLS  'methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate'  ligand  71  44  .  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_QLS
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
 QLS  C13  C   C1    0  -0.139    5.3437   0.5297   0.0775
 QLS  C18  C   CH2   0  -0.485   -0.2340   0.1858  -2.2157
 QLS  C17  C   CH1   0  -0.214    0.6432   0.8915  -1.1628
 QLS  C15  C   C     0   0.557    2.9843   0.8740  -0.4788
 QLS  C19  C   CH2   0  -0.552   -0.6988  -1.2319  -1.8549
 QLS  C20  C   CH2   0  -0.507   -1.8453  -1.7471  -2.7576
 QLS  C22  C   CR5   0   0.444   -0.0849   0.8591   0.1533
 QLS  C24  C   CR15  0  -0.238   -0.8724   0.1590   2.0107
 QLS  C34  C   C     0   0.674   -8.4680  -0.1539   1.6295
 QLS  C27  C   CR6   0   0.013   -3.3594   0.7809   1.6134
 QLS  C2   C   CR16  0  -0.211    9.0093  -0.3470   0.2770
 QLS  C3   C   CR16  0  -0.212    8.9606  -1.6973   0.5748
 QLS  C4   C   CR6   0  -0.018    7.7223  -2.3121   0.6788
 QLS  C5   C   CR16  0  -0.220    6.5475  -1.6019   0.5074
 QLS  C6   C   CR6   0  -0.065    6.5819  -0.2378   0.2203
 QLS  C7   C   CR6   0   0.324    7.8358   0.3688   0.1088
 QLS  N8   N   NR5   0  -0.403    7.9307   1.7459  -0.2014
 QLS  C9   C   CR15  0   0.163    8.5818   2.7202   0.4435
 QLS  N10  N   N     0  -0.389    8.4302   3.8249  -0.2343
 QLS  N11  N   N     0  -0.044    7.6836   3.5063  -1.2950
 QLS  N12  N   N     0  -0.079    7.3807   2.2721  -1.2941
 QLS  C14  C   C1    0  -0.357    4.2026   0.0311  -0.3963
 QLS  O16  O   O     0  -0.580    2.9458   2.0298  -0.0808
 QLS  N21  N   NH1   0  -0.525    1.9332   0.2637  -1.0555
 QLS  N23  N   N     0  -0.445    0.2499   0.1932   1.2273
 QLS  C25  C   CR5   0   0.306   -1.9114   0.8090   1.3996
 QLS  N26  N   NR15  0  -0.703   -1.3624   1.2873   0.2324
 QLS  C28  C   CR16  0  -0.332   -3.9460   1.2339   2.7853
 QLS  C29  C   CR16  0  -0.443   -5.3039   1.1137   3.0157
 QLS  C30  C   CR6   0   0.531   -6.1142   0.5207   2.0461
 QLS  C31  C   CR16  0  -0.426   -5.5549   0.0589   0.8563
 QLS  C32  C   CR6   0   0.305   -4.1820   0.1746   0.6294
 QLS  N33  N   NH1   0  -0.705   -7.4745   0.4392   2.3422
 QLS  O35  O   O     0  -0.515   -8.3482  -0.7320   0.5732
 QLS  O36  O   O2    0  -0.460   -9.6235  -0.0061   2.2748
 QLS  C37  C   CH3   0  -0.393  -10.7777  -0.5867   1.6734
 QLS  C38  C   CH2   0  -0.547   -3.1627  -2.1550  -2.0717
 QLS  C39  C   CH1   0  -0.195   -4.1624  -1.1013  -1.5585
 QLS  N40  N   NH1   0  -0.710   -3.5892  -0.2902  -0.5223
 QLS  C41  C   CT    0   1.024   -4.7089  -0.2007  -2.6631
 QLS  F42  F   F     0  -0.312   -5.1831  -0.9089  -3.6963
 QLS  F43  F   F     0  -0.271   -5.7169   0.5662  -2.2225
 QLS  F44  F   F     0  -0.377   -3.7880   0.6415  -3.1508
 QLS  H49  H   H     0   0.266    5.3638   1.5688   0.3876
 QLS  H53  H   HCH2  0   0.250   -1.1022   0.8226  -2.3998
 QLS  H52  H   HCH2  0   0.291    0.3049   0.1552  -3.1636
 QLS  H51  H   HCH1  0   0.296    0.7872   1.9253  -1.4890
 QLS  H54  H   HCH2  0   0.227    0.1472  -1.9179  -1.9387
 QLS  H55  H   HCH2  0   0.270   -0.9837  -1.3019  -0.8011
 QLS  H57  H   HCH2  0   0.270   -2.0291  -1.0352  -3.5628
 QLS  H56  H   HCH2  0   0.289   -1.4987  -2.6503  -3.2611
 QLS  H59  H   HCR5  0   0.245   -0.8970  -0.3782   2.9467
 QLS  H45  H   HCR6  0   0.270    9.9670   0.1429   0.1625
 QLS  H46  H   HCR6  0   0.293    9.8741  -2.2576   0.7139
 QLS  H47  H   HCR6  0   0.302    5.5955  -2.0996   0.6326
 QLS  H48  H   HCR5  0   0.355    9.1185   2.5866   1.3679
 QLS  H50  H   H     0   0.270    4.1387  -0.9914  -0.7523
 QLS  H58  H   HNH1  0   0.431    2.0085  -0.7139  -1.2878
 QLS  H70  H   HNR5  0   0.407   -1.8454   1.8578  -0.4453
 QLS  H60  H   HCR6  0   0.246   -3.3205   1.6955   3.5389
 QLS  H61  H   HCR6  0   0.232   -5.7324   1.4815   3.9393
 QLS  H62  H   HCR6  0   0.255   -6.1877  -0.3958   0.1140
 QLS  H63  H   HNH1  0   0.402   -7.7509   0.8600   3.2170
 QLS  H65  H   HCH3  0   0.179  -10.9889  -0.1447   0.7000
 QLS  H66  H   HCH3  0   0.240  -10.6738  -1.6660   1.5650
 QLS  H64  H   HCH3  0   0.295  -11.6007  -0.3726   2.3489
 QLS  H68  H   HCH2  0   0.274   -3.7078  -2.7999  -2.7624
 QLS  H67  H   HCH2  0   0.253   -2.9301  -2.7887  -1.2122
 QLS  H69  H   HCH1  0   0.333   -5.0179  -1.6678  -1.1741
 QLS  H71  H   HNH1  0   0.427   -2.5889  -0.3312  -0.4920
 QLS  CL1  CL  CL    0  -0.135    7.6405  -3.9973   1.0456

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
 QLS  N10  C9   aromatic  1.305  0.020  1.305
 QLS  N10  N11  aromatic  1.336  0.020  1.336
 QLS  C9   N8   aromatic  1.338  0.020  1.338
 QLS  N11  N12  aromatic  1.271  0.020  1.271
 QLS  N8   N12  aromatic  1.332  0.020  1.332
 QLS  N8   C7   single    1.415  0.020  1.415
 QLS  C2   C7   aromatic  1.385  0.020  1.385
 QLS  C2   C3   aromatic  1.384  0.020  1.384
 QLS  C7   C6   aromatic  1.397  0.020  1.397
 QLS  N23  C24  aromatic  1.369  0.020  1.369
 QLS  N23  C22  aromatic  1.307  0.020  1.307
 QLS  C18  C19  single    1.535  0.020  1.535
 QLS  C18  C17  single    1.541  0.020  1.541
 QLS  C3   C4   aromatic  1.386  0.020  1.386
 QLS  C6   C13  single    1.464  0.020  1.464
 QLS  C6   C5   aromatic  1.394  0.020  1.394
 QLS  C24  C25  aromatic  1.370  0.020  1.370
 QLS  C19  C20  single    1.548  0.020  1.548
 QLS  C13  C14  double    1.332  0.020  1.332
 QLS  F44  C41  single    1.340  0.020  1.340
 QLS  N21  C17  single    1.439  0.020  1.439
 QLS  N21  C15  single    1.345  0.020  1.345
 QLS  C22  C17  single    1.504  0.020  1.504
 QLS  C22  N26  aromatic  1.350  0.020  1.350
 QLS  C4   C5   aromatic  1.383  0.020  1.383
 QLS  C4   CL1  single    1.727  0.020  1.727
 QLS  F43  C41  single    1.341  0.020  1.341
 QLS  C14  C15  single    1.484  0.020  1.484
 QLS  C25  N26  aromatic  1.376  0.020  1.376
 QLS  C25  C27  aromatic  1.464  0.020  1.464
 QLS  C41  C39  single    1.526  0.020  1.526
 QLS  C41  F42  single    1.339  0.020  1.339
 QLS  C20  C38  single    1.540  0.020  1.540
 QLS  C15  O16  double    1.223  0.020  1.223
 QLS  C39  C38  single    1.540  0.020  1.540
 QLS  C39  N40  single    1.435  0.020  1.435
 QLS  C27  C28  single    1.387  0.020  1.387
 QLS  C27  C32  aromatic  1.419  0.020  1.419
 QLS  C28  C29  aromatic  1.382  0.020  1.382
 QLS  N40  C32  single    1.376  0.020  1.376
 QLS  C32  C31  single    1.396  0.020  1.396
 QLS  C29  C30  aromatic  1.396  0.020  1.396
 QLS  C31  C30  aromatic  1.393  0.020  1.393
 QLS  C30  N33  single    1.394  0.020  1.394
 QLS  O35  C34  double    1.210  0.020  1.210
 QLS  N33  C34  single    1.359  0.020  1.359
 QLS  C34  O36  single    1.332  0.020  1.332
 QLS  O36  C37  single    1.425  0.020  1.425
 QLS  C13  H49  single    0.930  0.020  1.080
 QLS  C18  H53  single    0.970  0.020  1.090
 QLS  C18  H52  single    0.970  0.020  1.090
 QLS  C17  H51  single    0.970  0.020  1.090
 QLS  C19  H54  single    0.970  0.020  1.090
 QLS  C19  H55  single    0.970  0.020  1.090
 QLS  C20  H57  single    0.970  0.020  1.090
 QLS  C20  H56  single    0.970  0.020  1.090
 QLS  C24  H59  single    0.930  0.020  1.080
 QLS  C2   H45  single    0.930  0.020  1.080
 QLS  C3   H46  single    0.930  0.020  1.080
 QLS  C5   H47  single    0.930  0.020  1.080
 QLS  C9   H48  single    0.930  0.020  1.080
 QLS  C14  H50  single    0.930  0.020  1.080
 QLS  N21  H58  single    0.860  0.020  1.020
 QLS  N26  H70  single    0.860  0.020  1.020
 QLS  C28  H60  single    0.930  0.020  1.080
 QLS  C29  H61  single    0.930  0.020  1.080
 QLS  C31  H62  single    0.930  0.020  1.080
 QLS  N33  H63  single    0.860  0.020  1.020
 QLS  C37  H65  single    0.970  0.020  1.090
 QLS  C37  H66  single    0.970  0.020  1.090
 QLS  C37  H64  single    0.970  0.020  1.090
 QLS  C38  H68  single    0.970  0.020  1.090
 QLS  C38  H67  single    0.970  0.020  1.090
 QLS  C39  H69  single    0.970  0.020  1.090
 QLS  N40  H71  single    0.890  0.020  1.040

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
 QLS  H49  C13  C14  118.43  3.000
 QLS  H49  C13  C6   117.31  3.000
 QLS  C14  C13  C6   124.26  3.000
 QLS  H52  C18  H53  105.22  3.000
 QLS  H52  C18  C19  109.14  3.000
 QLS  H53  C18  C19  109.72  3.000
 QLS  H52  C18  C17  108.98  3.000
 QLS  H53  C18  C17  107.49  3.000
 QLS  C19  C18  C17  115.76  3.000
 QLS  H51  C17  N21  108.46  3.000
 QLS  H51  C17  C22  110.19  3.000
 QLS  N21  C17  C22  111.06  3.000
 QLS  H51  C17  C18  107.70  3.000
 QLS  C22  C17  C18  108.20  3.000
 QLS  N21  C17  C18  111.19  3.000
 QLS  N21  C15  O16  122.93  3.000
 QLS  O16  C15  C14  123.00  3.000
 QLS  N21  C15  C14  114.06  3.000
 QLS  H55  C19  H54  103.62  3.000
 QLS  H55  C19  C20  110.35  3.000
 QLS  H54  C19  C20  108.66  3.000
 QLS  H55  C19  C18  111.37  3.000
 QLS  H54  C19  C18  109.12  3.000
 QLS  C20  C19  C18  113.25  3.000
 QLS  H56  C20  H57  104.68  3.000
 QLS  H56  C20  C38  104.96  3.000
 QLS  H57  C20  C38  110.95  3.000
 QLS  H56  C20  C19  108.04  3.000
 QLS  H57  C20  C19  109.77  3.000
 QLS  C38  C20  C19  117.52  3.000
 QLS  N26  C22  N23  110.84  3.000
 QLS  N26  C22  C17  120.17  3.000
 QLS  N23  C22  C17  127.29  3.000
 QLS  H59  C24  C25  127.28  3.000
 QLS  H59  C24  N23  121.82  3.000
 QLS  C25  C24  N23  110.78  3.000
 QLS  O36  C34  O35  124.19  3.000
 QLS  O36  C34  N33  109.38  3.000
 QLS  O35  C34  N33  126.44  3.000
 QLS  C32  C27  C28  118.72  3.000
 QLS  C32  C27  C25  118.71  3.000
 QLS  C28  C27  C25  122.39  3.000
 QLS  H45  C2   C7   120.22  3.000
 QLS  H45  C2   C3   119.73  3.000
 QLS  C7   C2   C3   120.05  3.000
 QLS  H46  C3   C4   121.03  3.000
 QLS  H46  C3   C2   120.26  3.000
 QLS  C4   C3   C2   118.71  3.000
 QLS  C5   C4   C3   121.44  3.000
 QLS  C5   C4   CL1  119.15  3.000
 QLS  C3   C4   CL1  119.41  3.000
 QLS  H47  C5   C6   119.72  3.000
 QLS  H47  C5   C4   119.80  3.000
 QLS  C6   C5   C4   120.45  3.000
 QLS  C7   C6   C5   117.60  3.000
 QLS  C5   C6   C13  120.81  3.000
 QLS  C7   C6   C13  121.58  3.000
 QLS  N8   C7   C6   120.01  3.000
 QLS  C6   C7   C2   121.76  3.000
 QLS  N8   C7   C2   118.22  3.000
 QLS  N12  N8   C9   107.99  3.000
 QLS  N12  N8   C7   122.47  3.000
 QLS  C9   N8   C7   129.49  3.000
 QLS  H48  C9   N10  127.49  3.000
 QLS  H48  C9   N8   124.46  3.000
 QLS  N10  C9   N8   108.04  3.000
 QLS  N11  N10  C9   105.99  3.000
 QLS  N12  N11  N10  111.37  3.000
 QLS  N11  N12  N8   106.61  3.000
 QLS  H50  C14  C15  117.97  3.000
 QLS  H50  C14  C13  121.33  3.000
 QLS  C15  C14  C13  120.69  3.000
 QLS  H58  N21  C15  118.72  3.000
 QLS  H58  N21  C17  118.25  3.000
 QLS  C15  N21  C17  122.31  3.000
 QLS  C24  N23  C22  105.84  3.000
 QLS  N26  C25  C27  121.69  3.000
 QLS  C27  C25  C24  132.54  3.000
 QLS  N26  C25  C24  103.93  3.000
 QLS  H70  N26  C25  125.12  3.000
 QLS  H70  N26  C22  126.38  3.000
 QLS  C25  N26  C22  108.49  3.000
 QLS  H60  C28  C29  119.24  3.000
 QLS  H60  C28  C27  118.89  3.000
 QLS  C29  C28  C27  121.87  3.000
 QLS  H61  C29  C30  120.47  3.000
 QLS  H61  C29  C28  120.09  3.000
 QLS  C30  C29  C28  119.43  3.000
 QLS  N33  C30  C31  123.60  3.000
 QLS  N33  C30  C29  116.34  3.000
 QLS  C31  C30  C29  120.06  3.000
 QLS  H62  C31  C32  120.07  3.000
 QLS  H62  C31  C30  119.53  3.000
 QLS  C32  C31  C30  120.39  3.000
 QLS  N40  C32  C31  122.11  3.000
 QLS  C31  C32  C27  119.53  3.000
 QLS  N40  C32  C27  118.36  3.000
 QLS  H63  N33  C30  115.26  3.000
 QLS  H63  N33  C34  115.87  3.000
 QLS  C30  N33  C34  128.85  3.000
 QLS  C37  O36  C34  116.94  3.000
 QLS  H64  C37  H66  109.24  3.000
 QLS  H64  C37  H65  109.19  3.000
 QLS  H66  C37  H65  109.35  3.000
 QLS  H64  C37  O36  105.72  3.000
 QLS  H66  C37  O36  111.61  3.000
 QLS  H65  C37  O36  111.63  3.000
 QLS  H67  C38  H68  105.16  3.000
 QLS  H67  C38  C39  105.83  3.000
 QLS  H68  C38  C39  106.92  3.000
 QLS  H67  C38  C20  108.77  3.000
 QLS  H68  C38  C20  107.58  3.000
 QLS  C39  C38  C20  121.48  3.000
 QLS  H69  C39  C41  106.23  3.000
 QLS  H69  C39  N40  110.53  3.000
 QLS  C41  C39  N40  109.39  3.000
 QLS  H69  C39  C38  105.66  3.000
 QLS  N40  C39  C38  111.59  3.000
 QLS  C41  C39  C38  113.25  3.000
 QLS  H71  N40  C39  113.42  3.000
 QLS  H71  N40  C32  114.75  3.000
 QLS  C39  N40  C32  128.54  3.000
 QLS  F44  C41  F43  106.07  3.000
 QLS  F43  C41  F42  106.84  3.000
 QLS  F44  C41  F42  107.15  3.000
 QLS  F42  C41  C39  111.91  3.000
 QLS  F43  C41  C39  111.64  3.000
 QLS  F44  C41  C39  112.84  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
 QLS  CONST_01  C25  C24  N23  C22     0.00   0.0  0
 QLS  CONST_02  C24  C25  N26  C22     0.00   0.0  0
 QLS  CONST_04  N26  C22  N23  C24     0.00   0.0  0
 QLS  CONST_08  C30  C29  C28  C27     0.00   0.0  0
 QLS  CONST_09  C30  C31  C32  C27     0.00   0.0  0
 QLS  CONST_12  C5   C6   C7   C2      0.00   0.0  0
 QLS  CONST_13  C5   C4   C3   C2      0.00   0.0  0
 QLS  CONST_14  N8   C7   C2   C3    180.00   0.0  0
 QLS  CONST_15  C6   C7   C2   C3      0.00   0.0  0
 QLS  CONST_16  C6   C5   C4   C3      0.00   0.0  0
 QLS  CONST_17  C7   C2   C3   C4      0.00   0.0  0
 QLS  CONST_18  C7   C6   C5   C4      0.00   0.0  0
 QLS  CONST_19  N8   C7   C6   C5    180.00   0.0  0
 QLS  CONST_22  N10  C9   N8   C7    180.00   0.0  0
 QLS  CONST_23  N11  N12  N8   C7    180.00   0.0  0
 QLS  CONST_24  N11  N10  C9   N8      0.00   0.0  0
 QLS  CONST_25  N10  N11  N12  N8      0.00   0.0  0
 QLS  CONST_26  N12  N11  N10  C9      0.00   0.0  0
 QLS  CONST_27  N11  N12  N8   C9      0.00   0.0  0
 QLS  CONST_28  N12  N8   C9   N10     0.00   0.0  0
 QLS  CONST_29  N26  C25  C24  N23     0.00   0.0  0
 QLS  CONST_30  C25  N26  C22  N23     0.00   0.0  0
 QLS  CONST_31  C29  C28  C27  C25   180.00   0.0  0
 QLS  CONST_32  C31  C32  C27  C25   180.00   0.0  0
 QLS  CONST_35  C31  C32  C27  C28     0.00   0.0  0
 QLS  CONST_36  C31  C30  C29  C28     0.00   0.0  0
 QLS  CONST_37  C32  C27  C28  C29     0.00   0.0  0
 QLS  CONST_38  C32  C31  C30  C29     0.00   0.0  0
 QLS  CONST_39  C39  N40  C32  C27   180.00   0.0  0
 QLS  CONST_40  C39  N40  C32  C31     0.00   0.0  0
 QLS  CONST_41  N8   C7   C6   C13     0.00   0.0  0
 QLS  CONST_42  C2   C7   C6   C13   180.00   0.0  0
 QLS  CONST_43  C4   C5   C6   C13   180.00   0.0  0
 QLS  CONST_44  C2   C3   C4   CL1   180.00   0.0  0
 QLS  CONST_45  C6   C5   C4   CL1   180.00   0.0  0
 QLS  CONST_46  N33  C30  C29  C28   180.00   0.0  0
 QLS  CONST_47  N33  C30  C31  C32   180.00   0.0  0
 QLS  CONST_49  H59  C24  N23  C22   180.00   0.0  0
 QLS  CONST_50  H61  C29  C28  C27   180.00   0.0  0
 QLS  CONST_51  H62  C31  C32  C27   180.00   0.0  0
 QLS  CONST_52  H47  C5   C4   C3    180.00   0.0  0
 QLS  CONST_53  H45  C2   C3   C4    180.00   0.0  0
 QLS  CONST_54  H46  C3   C4   C5    180.00   0.0  0
 QLS  CONST_55  H48  C9   N8   C7      0.00   0.0  0
 QLS  CONST_56  H60  C28  C27  C25     0.00   0.0  0
 QLS  CONST_57  H71  N40  C32  C27     0.00   0.0  0
 QLS  CONST_58  C29  C30  N33  C34   180.00   0.0  0
 QLS  CONST_59  C31  C30  N33  C34     0.00   0.0  0
 QLS  CONST_60  H63  N33  C30  C29     0.00   0.0  0
 QLS  CONST_61  C14  C15  N21  C17   180.00   0.0  0
 QLS  CONST_62  O16  C15  N21  C17     0.00   0.0  0
 QLS  CONST_63  O35  C34  N33  C30     0.00   0.0  0
 QLS  CONST_64  O36  C34  N33  C30   180.00   0.0  0
 QLS  CONST_65  H58  N21  C15  C14     0.00   0.0  0
 QLS  Var_01    C38  C20  C19  C18  -121.51  30.0  1
 QLS  Var_02    C20  C19  C18  C17   165.45  30.0  1
 QLS  Var_03    C39  C38  C20  C19    76.02  30.0  1
 QLS  Var_04    C14  C13  C6   C5    -31.96  30.0  2
 QLS  Var_05    C6   C13  C14  C15   178.62   0.0  2
 QLS  Var_06    N21  C15  C14  C13   175.96  30.0  2
 QLS  Var_07    H65  C37  O36  C34   -62.18  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
 QLS  chir_01  C17  C18  N21  C22  positiv
 QLS  chir_02  C39  N40  C41  C38  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
 QLS  plan-1  C17  0.020
 QLS  plan-1  C22  0.020
 QLS  plan-1  C24  0.020
 QLS  plan-1  C27  0.020
 QLS  plan-1  N23  0.020
 QLS  plan-1  C25  0.020
 QLS  plan-1  N26  0.020
 QLS  plan-1  H59  0.020
 QLS  plan-1  H70  0.020
 QLS  plan-2  C34  0.020
 QLS  plan-2  N33  0.020
 QLS  plan-2  O35  0.020
 QLS  plan-2  O36  0.020
 QLS  plan-3  C27  0.020
 QLS  plan-3  C25  0.020
 QLS  plan-3  C28  0.020
 QLS  plan-3  C29  0.020
 QLS  plan-3  C30  0.020
 QLS  plan-3  C31  0.020
 QLS  plan-3  C32  0.020
 QLS  plan-3  N33  0.020
 QLS  plan-3  N40  0.020
 QLS  plan-3  H60  0.020
 QLS  plan-3  H61  0.020
 QLS  plan-3  H62  0.020
 QLS  plan-4  C7   0.020
 QLS  plan-4  N8   0.020
 QLS  plan-4  C9   0.020
 QLS  plan-4  N10  0.020
 QLS  plan-4  N11  0.020
 QLS  plan-4  N12  0.020
 QLS  plan-4  H48  0.020
 QLS  plan-5  C13  0.020
 QLS  plan-5  C2   0.020
 QLS  plan-5  C3   0.020
 QLS  plan-5  C4   0.020
 QLS  plan-5  C5   0.020
 QLS  plan-5  C6   0.020
 QLS  plan-5  C7   0.020
 QLS  plan-5  N8   0.020
 QLS  plan-5  H45  0.020
 QLS  plan-5  H46  0.020
 QLS  plan-5  H47  0.020
 QLS  plan-5  CL1  0.020
 QLS  plan-6  C17  0.020
 QLS  plan-6  C15  0.020
 QLS  plan-6  C14  0.020
 QLS  plan-6  O16  0.020
 QLS  plan-6  N21  0.020
 QLS  plan-6  H58  0.020
 QLS  plan-7  C34  0.020
 QLS  plan-7  C30  0.020
 QLS  plan-7  N33  0.020
 QLS  plan-7  H63  0.020
 QLS  plan-8  C32  0.020
 QLS  plan-8  C39  0.020
 QLS  plan-8  N40  0.020
 QLS  plan-8  H71  0.020
 QLS  plan-9  C13  0.020
 QLS  plan-9  C15  0.020
 QLS  plan-9  C6   0.020
 QLS  plan-9  C14  0.020
 QLS  plan-9  H49  0.020
 QLS  plan-9  H50  0.020

