# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 01:38:34 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3ncn(c3C)c4cccc(Cl)c4F)c5cc2ccn5)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
 QEV  QEV  'methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate'  ligand  73  43  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QEV
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
 QEV  C18  C   C     0   0.556   -4.5132  -2.4763   0.3013
 QEV  C17  C   CR16  0  -0.374   -1.7523  -0.6795  -0.2689
 QEV  C16  C   CR6   0   0.136   -2.5431  -0.1325   0.7333
 QEV  C15  C   CR16  0  -0.349   -2.0959  -0.2654   2.0420
 QEV  C22  C   CH3   0  -0.418   -9.7536   5.0030  -0.9537
 QEV  C23  C   CH2   0  -0.448   -0.3386  -3.6143  -1.0882
 QEV  C24  C   CH2   0  -0.452   -1.8508  -3.7523  -1.3109
 QEV  C11  C   CH1   0  -0.134    0.1353  -2.1564  -1.0070
 QEV  C34  C   CR6   0   0.645    7.3007   0.7968   0.9096
 QEV  C33  C   CR6   0  -0.237    8.5548   1.3688   1.0429
 QEV  CL1  CL  CL    0  -0.075    8.8104   2.5528   2.2575
 QEV  C2   C   CR6   0   0.309   -4.8080  -0.1504  -0.3205
 QEV  C3   C   CR6   0   0.078   -3.8163   0.5294   0.3956
 QEV  C4   C   CR16  0  -0.304   -4.0663   1.8478   0.7517
 QEV  C5   C   CR16  0  -0.309   -5.2279   2.5106   0.3867
 QEV  C6   C   CR6   0   0.379   -6.1946   1.8352  -0.3561
 QEV  C7   C   CR16  0  -0.388   -5.9745   0.4967  -0.6859
 QEV  N8   N   NH1   0  -0.758   -4.6421  -1.5124  -0.6559
 QEV  N9   N   NH1   0  -0.776   -7.3942   2.3945  -0.7888
 QEV  C10  C   CR6   0   0.275   -0.6185  -1.4040   0.0656
 QEV  N12  N   NH1   0  -0.652    1.5587  -2.1189  -0.8082
 QEV  N13  N   N     0  -0.417   -0.2062  -1.5433   1.3182
 QEV  C14  C   CR16  0  -0.090   -0.9184  -0.9606   2.2722
 QEV  O20  O   O     0  -0.481   -7.3490   4.5055   0.1070
 QEV  O21  O   O2    0  -0.477   -9.0805   3.7595  -1.1209
 QEV  C25  C   CH2   0  -0.444   -2.6405  -4.0780  -0.0449
 QEV  C26  C   CH1   0  -0.366   -4.1648  -3.8718  -0.1901
 QEV  O27  O   O     0  -0.460   -4.6282  -2.2187   1.4800
 QEV  C28  C   CH3   0  -0.662   -4.9521  -4.9057   0.6061
 QEV  C29  C   C     0   0.505    2.2628  -0.9849  -1.0090
 QEV  O30  O   O     0  -0.482    1.7789   0.0232  -1.4983
 QEV  C31  C   CR16  0  -0.275    9.3471   0.0077  -0.7665
 QEV  C32  C   CR16  0  -0.205    9.5824   0.9693   0.2032
 QEV  C35  C   CR6   0   0.113    7.0562  -0.1583  -0.0655
 QEV  C36  C   CR16  0  -0.247    8.0870  -0.5507  -0.9069
 QEV  N37  N   NR5   0  -0.550    5.7719  -0.7253  -0.1812
 QEV  C38  C   CR5   0   0.323    4.6497  -0.1198  -0.6928
 QEV  C39  C   CR5   0  -0.066    3.6769  -1.0822  -0.6011
 QEV  N40  N   N     0  -0.451    4.1801  -2.2317  -0.0507
 QEV  C41  C   CR15  0   0.105    5.4275  -1.9927   0.1902
 QEV  H53  H   HCR6  0   0.263   -2.0211  -0.5500  -1.3095
 QEV  H52  H   HCR6  0   0.259   -2.6636   0.1345   2.8713
 QEV  H54  H   HCH3  0   0.239   -9.9567   5.2119   0.0960
 QEV  H56  H   HCH3  0   0.239   -9.1839   5.8285  -1.3789
 QEV  H55  H   HCH3  0   0.253  -10.6935   4.9042  -1.4881
 QEV  H58  H   HCH2  0   0.235   -0.0450  -4.1402  -0.1740
 QEV  H57  H   HCH2  0   0.254    0.2068  -4.0882  -1.9067
 QEV  H60  H   HCH2  0   0.226   -2.2369  -2.8370  -1.7695
 QEV  H59  H   HCH2  0   0.247   -2.0372  -4.5408  -2.0436
 QEV  H49  H   HCH1  0   0.263   -0.0853  -1.6855  -1.9688
 QEV  H44  H   HCR6  0   0.261   -3.3170   2.3927   1.3117
 QEV  H45  H   HCR6  0   0.284   -5.3634   3.5392   0.6773
 QEV  H46  H   HCR6  0   0.280   -6.7334  -0.0628  -1.2200
 QEV  H47  H   HNH1  0   0.408   -4.6514  -1.7746  -1.6271
 QEV  H48  H   HNH1  0   0.419   -7.9821   1.7938  -1.3435
 QEV  H50  H   HNH1  0   0.398    1.9992  -2.8436  -0.2628
 QEV  H51  H   HCR6  0   0.260   -0.5471  -1.0754   3.2847
 QEV  H62  H   HCH2  0   0.244   -2.4517  -5.1221   0.2196
 QEV  H61  H   HCH2  0   0.244   -2.2750  -3.4959   0.8045
 QEV  H63  H   HCH1  0   0.253   -4.4300  -3.9741  -1.2498
 QEV  H66  H   HCH3  0   0.235   -6.0283  -4.7658   0.5002
 QEV  H64  H   HCH3  0   0.235   -4.7114  -5.9103   0.2578
 QEV  H65  H   HCH3  0   0.229   -4.7110  -4.8461   1.6664
 QEV  H67  H   HCR6  0   0.284   10.1507  -0.3003  -1.4202
 QEV  H68  H   HCR6  0   0.298   10.5605   1.4158   0.3150
 QEV  H69  H   HCR6  0   0.294    7.8902  -1.2906  -1.6710
 QEV  H70  H   HCR5  0   0.297    6.1398  -2.6695   0.6368
 QEV  H71  H   HCH3  0   0.259    5.4556   1.4206  -1.9395
 QEV  H73  H   HCH3  0   0.279    3.7079   1.4850  -1.6870
 QEV  H72  H   HCH3  0   0.260    4.8011   1.9965  -0.4082
 QEV  C42  C   CH3   0  -0.751    4.6581   1.2701  -1.2097
 QEV  C19  C   C     0   0.750   -7.8883   3.6411  -0.5350
 QEV  F43  F   F     0  -0.274    6.3216   1.1628   1.7236

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
 QEV  C41  N40  aromatic  1.293  0.020  1.293
 QEV  C41  N37  aromatic  1.365  0.020  1.365
 QEV  C14  N13  aromatic  1.326  0.020  1.326
 QEV  C14  C15  aromatic  1.387  0.020  1.387
 QEV  N40  C39  aromatic  1.370  0.020  1.370
 QEV  N13  C10  single    1.326  0.020  1.326
 QEV  C36  C31  aromatic  1.385  0.020  1.385
 QEV  C36  C35  aromatic  1.387  0.020  1.387
 QEV  C31  C32  aromatic  1.386  0.020  1.386
 QEV  N37  C35  single    1.409  0.020  1.409
 QEV  N37  C38  aromatic  1.374  0.020  1.374
 QEV  C15  C16  single    1.389  0.020  1.389
 QEV  C35  C34  aromatic  1.387  0.020  1.387
 QEV  C23  C24  single    1.535  0.020  1.535
 QEV  C23  C11  single    1.535  0.020  1.535
 QEV  N12  C11  single    1.438  0.020  1.438
 QEV  N12  C29  single    1.350  0.020  1.350
 QEV  C39  C38  aromatic  1.372  0.020  1.372
 QEV  C39  C29  single    1.475  0.020  1.475
 QEV  C24  C25  single    1.527  0.020  1.527
 QEV  C10  C11  single    1.512  0.020  1.512
 QEV  C10  C17  aromatic  1.386  0.020  1.386
 QEV  C32  C33  aromatic  1.386  0.020  1.386
 QEV  C34  C33  aromatic  1.385  0.020  1.385
 QEV  C34  F43  single    1.325  0.020  1.325
 QEV  C38  C42  single    1.483  0.020  1.483
 QEV  C29  O30  double    1.221  0.020  1.221
 QEV  C33  CL1  single    1.715  0.020  1.715
 QEV  O27  C18  double    1.212  0.020  1.212
 QEV  C16  C17  aromatic  1.389  0.020  1.389
 QEV  C16  C3   aromatic  1.474  0.020  1.474
 QEV  C28  C26  single    1.524  0.020  1.524
 QEV  C25  C26  single    1.545  0.020  1.545
 QEV  C18  C26  single    1.520  0.020  1.520
 QEV  C18  N8   single    1.365  0.020  1.365
 QEV  C3   C4   single    1.388  0.020  1.388
 QEV  C3   C2   aromatic  1.399  0.020  1.399
 QEV  C4   C5   aromatic  1.386  0.020  1.386
 QEV  N8   C2   single    1.412  0.020  1.412
 QEV  C2   C7   single    1.383  0.020  1.383
 QEV  C5   C6   aromatic  1.394  0.020  1.394
 QEV  C7   C6   aromatic  1.396  0.020  1.396
 QEV  C6   N9   single    1.392  0.020  1.392
 QEV  O20  C19  double    1.204  0.020  1.204
 QEV  N9   C19  single    1.365  0.020  1.365
 QEV  C19  O21  single    1.334  0.020  1.334
 QEV  O21  C22  single    1.424  0.020  1.424
 QEV  C17  H53  single    0.930  0.020  1.080
 QEV  C15  H52  single    0.930  0.020  1.080
 QEV  C22  H54  single    0.970  0.020  1.090
 QEV  C22  H56  single    0.970  0.020  1.090
 QEV  C22  H55  single    0.970  0.020  1.090
 QEV  C23  H58  single    0.970  0.020  1.090
 QEV  C23  H57  single    0.970  0.020  1.090
 QEV  C24  H60  single    0.970  0.020  1.090
 QEV  C24  H59  single    0.970  0.020  1.090
 QEV  C11  H49  single    0.970  0.020  1.090
 QEV  C4   H44  single    0.930  0.020  1.080
 QEV  C5   H45  single    0.930  0.020  1.080
 QEV  C7   H46  single    0.930  0.020  1.080
 QEV  N8   H47  single    0.860  0.020  1.020
 QEV  N9   H48  single    0.860  0.020  1.020
 QEV  N12  H50  single    0.860  0.020  1.020
 QEV  C14  H51  single    0.930  0.020  1.080
 QEV  C25  H62  single    0.970  0.020  1.090
 QEV  C25  H61  single    0.970  0.020  1.090
 QEV  C26  H63  single    0.970  0.020  1.090
 QEV  C28  H66  single    0.970  0.020  1.090
 QEV  C28  H64  single    0.970  0.020  1.090
 QEV  C28  H65  single    0.970  0.020  1.090
 QEV  C31  H67  single    0.930  0.020  1.080
 QEV  C32  H68  single    0.930  0.020  1.080
 QEV  C36  H69  single    0.930  0.020  1.080
 QEV  C41  H70  single    0.930  0.020  1.080
 QEV  C42  H71  single    0.970  0.020  1.090
 QEV  C42  H73  single    0.970  0.020  1.090
 QEV  C42  H72  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
 QEV  O27  C18  C26  122.10  3.000
 QEV  C26  C18  N8   116.32  3.000
 QEV  O27  C18  N8   121.54  3.000
 QEV  H53  C17  C10  119.83  3.000
 QEV  H53  C17  C16  120.34  3.000
 QEV  C10  C17  C16  119.83  3.000
 QEV  C3   C16  C15  122.46  3.000
 QEV  C3   C16  C17  120.22  3.000
 QEV  C15  C16  C17  117.30  3.000
 QEV  H52  C15  C14  120.25  3.000
 QEV  H52  C15  C16  121.19  3.000
 QEV  C14  C15  C16  118.53  3.000
 QEV  H55  C22  H56  109.24  3.000
 QEV  H55  C22  H54  109.29  3.000
 QEV  H56  C22  H54  109.17  3.000
 QEV  H55  C22  O21  105.78  3.000
 QEV  H56  C22  O21  111.64  3.000
 QEV  H54  C22  O21  111.64  3.000
 QEV  H57  C23  H58  106.47  3.000
 QEV  H57  C23  C11  107.32  3.000
 QEV  H58  C23  C11  109.22  3.000
 QEV  H57  C23  C24  110.14  3.000
 QEV  H58  C23  C24  110.01  3.000
 QEV  C11  C23  C24  113.41  3.000
 QEV  H59  C24  H60  105.22  3.000
 QEV  H59  C24  C25  108.29  3.000
 QEV  H60  C24  C25  110.08  3.000
 QEV  H59  C24  C23  109.29  3.000
 QEV  H60  C24  C23  109.47  3.000
 QEV  C25  C24  C23  114.10  3.000
 QEV  H49  C11  N12  108.07  3.000
 QEV  H49  C11  C10  108.01  3.000
 QEV  N12  C11  C10  112.50  3.000
 QEV  H49  C11  C23  107.47  3.000
 QEV  C10  C11  C23  110.88  3.000
 QEV  N12  C11  C23  109.74  3.000
 QEV  F43  C34  C35  119.47  3.000
 QEV  F43  C34  C33  119.74  3.000
 QEV  C35  C34  C33  120.79  3.000
 QEV  C32  C33  CL1  121.16  3.000
 QEV  CL1  C33  C34  119.22  3.000
 QEV  C32  C33  C34  119.61  3.000
 QEV  N8   C2   C7   119.18  3.000
 QEV  C7   C2   C3   120.37  3.000
 QEV  N8   C2   C3   120.44  3.000
 QEV  C4   C3   C2   117.71  3.000
 QEV  C2   C3   C16  120.74  3.000
 QEV  C4   C3   C16  121.54  3.000
 QEV  H44  C4   C5   118.39  3.000
 QEV  H44  C4   C3   119.08  3.000
 QEV  C5   C4   C3   122.50  3.000
 QEV  H45  C5   C6   121.27  3.000
 QEV  H45  C5   C4   119.39  3.000
 QEV  C6   C5   C4   119.33  3.000
 QEV  N9   C6   C7   116.59  3.000
 QEV  N9   C6   C5   124.64  3.000
 QEV  C7   C6   C5   118.76  3.000
 QEV  H46  C7   C6   120.06  3.000
 QEV  H46  C7   C2   118.64  3.000
 QEV  C6   C7   C2   121.28  3.000
 QEV  H47  N8   C2   118.65  3.000
 QEV  H47  N8   C18  119.60  3.000
 QEV  C2   N8   C18  121.72  3.000
 QEV  H48  N9   C6   115.75  3.000
 QEV  H48  N9   C19  115.84  3.000
 QEV  C6   N9   C19  128.39  3.000
 QEV  N13  C10  C11  117.57  3.000
 QEV  C11  C10  C17  119.79  3.000
 QEV  N13  C10  C17  122.48  3.000
 QEV  H50  N12  C29  117.15  3.000
 QEV  H50  N12  C11  119.24  3.000
 QEV  C29  N12  C11  121.19  3.000
 QEV  C14  N13  C10  117.81  3.000
 QEV  H51  C14  N13  116.20  3.000
 QEV  H51  C14  C15  119.92  3.000
 QEV  N13  C14  C15  123.87  3.000
 QEV  C22  O21  C19  116.65  3.000
 QEV  H61  C25  H62  105.24  3.000
 QEV  H61  C25  C26  109.39  3.000
 QEV  H62  C25  C26  108.69  3.000
 QEV  H61  C25  C24  110.97  3.000
 QEV  H62  C25  C24  108.35  3.000
 QEV  C26  C25  C24  113.81  3.000
 QEV  H63  C26  C28  108.45  3.000
 QEV  H63  C26  C25  108.47  3.000
 QEV  C28  C26  C25  111.72  3.000
 QEV  H63  C26  C18  110.03  3.000
 QEV  C25  C26  C18  108.56  3.000
 QEV  C28  C26  C18  109.60  3.000
 QEV  H65  C28  H64  108.22  3.000
 QEV  H65  C28  H66  107.82  3.000
 QEV  H64  C28  H66  107.76  3.000
 QEV  H65  C28  C26  110.93  3.000
 QEV  H64  C28  C26  110.13  3.000
 QEV  H66  C28  C26  111.84  3.000
 QEV  C39  C29  O30  123.05  3.000
 QEV  O30  C29  N12  123.14  3.000
 QEV  C39  C29  N12  113.80  3.000
 QEV  H67  C31  C36  120.01  3.000
 QEV  H67  C31  C32  119.65  3.000
 QEV  C36  C31  C32  120.34  3.000
 QEV  H68  C32  C31  120.84  3.000
 QEV  H68  C32  C33  119.29  3.000
 QEV  C31  C32  C33  119.87  3.000
 QEV  N37  C35  C36  120.91  3.000
 QEV  N37  C35  C34  119.72  3.000
 QEV  C36  C35  C34  119.36  3.000
 QEV  H69  C36  C35  119.13  3.000
 QEV  H69  C36  C31  120.85  3.000
 QEV  C35  C36  C31  120.02  3.000
 QEV  C41  N37  C38  107.72  3.000
 QEV  C38  N37  C35  126.72  3.000
 QEV  C41  N37  C35  125.55  3.000
 QEV  C42  C38  C39  133.24  3.000
 QEV  C42  C38  N37  122.57  3.000
 QEV  C39  C38  N37  104.19  3.000
 QEV  N40  C39  C38  110.80  3.000
 QEV  C38  C39  C29  127.97  3.000
 QEV  N40  C39  C29  121.24  3.000
 QEV  C41  N40  C39  105.91  3.000
 QEV  H70  C41  N40  126.73  3.000
 QEV  H70  C41  N37  121.89  3.000
 QEV  N40  C41  N37  111.37  3.000
 QEV  H72  C42  H73  107.83  3.000
 QEV  H72  C42  H71  107.67  3.000
 QEV  H73  C42  H71  108.57  3.000
 QEV  H72  C42  C38  111.64  3.000
 QEV  H73  C42  C38  109.52  3.000
 QEV  H71  C42  C38  111.49  3.000
 QEV  O21  C19  O20  124.81  3.000
 QEV  O21  C19  N9   108.85  3.000
 QEV  O20  C19  N9   126.34  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
 QEV  CONST_01  C14  N13  C10  C17     0.00   0.0  0
 QEV  CONST_02  C14  C15  C16  C17     0.00   0.0  0
 QEV  CONST_05  N13  C14  C15  C16     0.00   0.0  0
 QEV  CONST_06  N13  C10  C17  C16     0.00   0.0  0
 QEV  CONST_07  C5   C4   C3   C16   180.00   0.0  0
 QEV  CONST_08  C7   C2   C3   C16   180.00   0.0  0
 QEV  CONST_09  C10  N13  C14  C15     0.00   0.0  0
 QEV  CONST_10  C10  C17  C16  C15     0.00   0.0  0
 QEV  CONST_13  C31  C36  C35  C34     0.00   0.0  0
 QEV  CONST_16  C31  C32  C33  C34     0.00   0.0  0
 QEV  CONST_17  C36  C31  C32  C33     0.00   0.0  0
 QEV  CONST_18  C36  C35  C34  C33     0.00   0.0  0
 QEV  CONST_19  N37  C35  C34  C33   180.00   0.0  0
 QEV  CONST_20  C5   C4   C3   C2      0.00   0.0  0
 QEV  CONST_21  C5   C6   C7   C2      0.00   0.0  0
 QEV  CONST_22  C14  C15  C16  C3    180.00   0.0  0
 QEV  CONST_23  C10  C17  C16  C3    180.00   0.0  0
 QEV  CONST_24  C6   C5   C4   C3      0.00   0.0  0
 QEV  CONST_25  C6   C7   C2   C3      0.00   0.0  0
 QEV  CONST_26  C7   C2   C3   C4      0.00   0.0  0
 QEV  CONST_27  C7   C6   C5   C4      0.00   0.0  0
 QEV  CONST_28  N37  C35  C36  C31   180.00   0.0  0
 QEV  CONST_29  C35  C36  C31  C32     0.00   0.0  0
 QEV  CONST_30  C35  C34  C33  C32     0.00   0.0  0
 QEV  CONST_31  N40  C41  N37  C35   180.00   0.0  0
 QEV  CONST_32  C39  C38  N37  C35   180.00   0.0  0
 QEV  CONST_35  C39  N40  C41  N37     0.00   0.0  0
 QEV  CONST_36  N40  C39  C38  N37     0.00   0.0  0
 QEV  CONST_37  N40  C41  N37  C38     0.00   0.0  0
 QEV  CONST_38  C41  N40  C39  C38     0.00   0.0  0
 QEV  CONST_39  C41  N37  C38  C39     0.00   0.0  0
 QEV  CONST_40  C26  C18  N8   C2    180.00   0.0  0
 QEV  CONST_43  C31  C32  C33  CL1   180.00   0.0  0
 QEV  CONST_44  C35  C34  C33  CL1   180.00   0.0  0
 QEV  CONST_45  N9   C6   C7   C2    180.00   0.0  0
 QEV  CONST_46  N9   C6   C5   C4    180.00   0.0  0
 QEV  CONST_47  C41  N40  C39  C29   180.00   0.0  0
 QEV  CONST_48  N37  C38  C39  C29   180.00   0.0  0
 QEV  CONST_49  F43  C34  C33  C32   180.00   0.0  0
 QEV  CONST_50  C42  C38  N37  C35     0.00   0.0  0
 QEV  CONST_51  F43  C34  C35  C36   180.00   0.0  0
 QEV  CONST_52  F43  C34  C35  N37     0.00   0.0  0
 QEV  CONST_53  C42  C38  C39  N40   180.00   0.0  0
 QEV  CONST_54  C42  C38  N37  C41   180.00   0.0  0
 QEV  CONST_55  O27  C18  N8   C2      0.00   0.0  0
 QEV  CONST_56  H52  C15  C16  C17   180.00   0.0  0
 QEV  CONST_57  H51  C14  C15  C16   180.00   0.0  0
 QEV  CONST_58  H44  C4   C3   C16     0.00   0.0  0
 QEV  CONST_59  H53  C17  C16  C15   180.00   0.0  0
 QEV  CONST_60  H69  C36  C35  C34   180.00   0.0  0
 QEV  CONST_61  H68  C32  C33  C34   180.00   0.0  0
 QEV  CONST_62  H67  C31  C32  C33   180.00   0.0  0
 QEV  CONST_63  H45  C5   C4   C3    180.00   0.0  0
 QEV  CONST_64  H46  C7   C2   C3    180.00   0.0  0
 QEV  CONST_65  H70  C41  N37  C35     0.00   0.0  0
 QEV  CONST_66  H47  N8   C18  C26     0.00   0.0  0
 QEV  CONST_67  C39  C29  N12  C11   180.00   0.0  0
 QEV  CONST_68  C5   C6   N9   C19     0.00   0.0  0
 QEV  CONST_69  C7   C6   N9   C19   180.00   0.0  0
 QEV  CONST_70  H48  N9   C6   C5    180.00   0.0  0
 QEV  CONST_71  O30  C29  N12  C11     0.00   0.0  0
 QEV  CONST_72  O20  C19  N9   C6      0.00   0.0  0
 QEV  CONST_73  O21  C19  N9   C6    180.00   0.0  0
 QEV  CONST_74  H50  N12  C29  C39     0.00   0.0  0
 QEV  Var_01    C26  C25  C24  C23   165.60  30.0  1
 QEV  Var_02    C25  C24  C23  C11  -100.73  30.0  1
 QEV  Var_03    N40  C39  C29  N12    -1.10  30.0  2
 QEV  Var_04    H71  C42  C38  N37    51.86  30.0  2
 QEV  Var_05    H54  C22  O21  C19   -60.82  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
 QEV  chir_01  C11  C23  N12  C10  positiv
 QEV  chir_02  C26  C18  C25  C28  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
 QEV  plan-1  C16  0.020
 QEV  plan-1  C2   0.020
 QEV  plan-1  C3   0.020
 QEV  plan-1  C4   0.020
 QEV  plan-1  C5   0.020
 QEV  plan-1  C6   0.020
 QEV  plan-1  C7   0.020
 QEV  plan-1  N8   0.020
 QEV  plan-1  N9   0.020
 QEV  plan-1  H44  0.020
 QEV  plan-1  H45  0.020
 QEV  plan-1  H46  0.020
 QEV  plan-2  N9   0.020
 QEV  plan-2  O20  0.020
 QEV  plan-2  O21  0.020
 QEV  plan-2  C19  0.020
 QEV  plan-3  C17  0.020
 QEV  plan-3  C16  0.020
 QEV  plan-3  C15  0.020
 QEV  plan-3  C11  0.020
 QEV  plan-3  C3   0.020
 QEV  plan-3  C10  0.020
 QEV  plan-3  N13  0.020
 QEV  plan-3  C14  0.020
 QEV  plan-3  H53  0.020
 QEV  plan-3  H52  0.020
 QEV  plan-3  H51  0.020
 QEV  plan-4  C29  0.020
 QEV  plan-4  C35  0.020
 QEV  plan-4  N37  0.020
 QEV  plan-4  C38  0.020
 QEV  plan-4  C39  0.020
 QEV  plan-4  N40  0.020
 QEV  plan-4  C41  0.020
 QEV  plan-4  H70  0.020
 QEV  plan-4  C42  0.020
 QEV  plan-5  C34  0.020
 QEV  plan-5  C33  0.020
 QEV  plan-5  CL1  0.020
 QEV  plan-5  C31  0.020
 QEV  plan-5  C32  0.020
 QEV  plan-5  C35  0.020
 QEV  plan-5  C36  0.020
 QEV  plan-5  N37  0.020
 QEV  plan-5  H67  0.020
 QEV  plan-5  H68  0.020
 QEV  plan-5  H69  0.020
 QEV  plan-5  F43  0.020
 QEV  plan-6  C18  0.020
 QEV  plan-6  C2   0.020
 QEV  plan-6  N8   0.020
 QEV  plan-6  C26  0.020
 QEV  plan-6  O27  0.020
 QEV  plan-6  H47  0.020
 QEV  plan-7  C11  0.020
 QEV  plan-7  N12  0.020
 QEV  plan-7  C29  0.020
 QEV  plan-7  O30  0.020
 QEV  plan-7  C39  0.020
 QEV  plan-7  H50  0.020
 QEV  plan-8  C6   0.020
 QEV  plan-8  N9   0.020
 QEV  plan-8  H48  0.020
 QEV  plan-8  C19  0.020

