# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 00:39:53 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)[C@@H](C)NC(=O)CN2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl
#
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
 EVQ  EVQ  2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide  ligand  68  38  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EVQ
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
 EVQ  C1   C   CH3   0  -0.437  11.3358   0.2775   2.0592
 EVQ  C3   C   CR6   0   0.404   9.3377   0.7465   0.8698
 EVQ  C5   C   CR16  0  -0.225   9.2530   0.9864  -1.5167
 EVQ  C6   C   CR16  0  -0.335   7.8968   1.2539  -1.4632
 EVQ  C7   C   CR6   0   0.162   7.2427   1.2587  -0.2294
 EVQ  C8   C   CR16  0  -0.420   7.9649   1.0036   0.9239
 EVQ  C10  C   CH3   0  -0.646   5.4157   2.9502  -0.6291
 EVQ  C12  C   C     0   0.550   3.7691   0.1657  -0.5561
 EVQ  C14  C   CH2   0  -0.446   3.1691  -0.8745  -1.5021
 EVQ  C16  C   CH2   0  -0.273   1.7149  -2.3350  -0.0602
 EVQ  C19  C   CR16  0  -0.266  -1.9120  -2.8288   1.0486
 EVQ  C21  C   CR16  0  -0.332  -1.6792  -1.0229  -0.5384
 EVQ  C22  C   CR56  0  -0.055  -0.3251  -1.2952  -0.5734
 EVQ  C23  C   CR5   0   0.556   0.7414  -0.6286  -1.3488
 EVQ  C25  C   CR6   0   0.322  -3.9370  -1.5337   0.3225
 EVQ  C27  C   CR6   0   0.602  -5.5795   0.0521   0.4831
 EVQ  C31  C   CH2   0  -0.183  -8.6621   3.8664   1.0537
 EVQ  C36  C   CR16  0   0.031  -6.2423  -2.0930   0.2517
 EVQ  C37  C   CR6   0  -0.202  -4.9235  -2.5151   0.2026
 EVQ  O2   O   O2    0  -0.472   9.9437   0.5227   2.0507
 EVQ  C4   C   CR16  0  -0.395   9.9857   0.7336  -0.3614
 EVQ  C9   C   CH1   0  -0.165   5.7624   1.5470  -0.1364
 EVQ  N11  N   NH1   0  -0.638   5.0228   0.5250  -0.8637
 EVQ  O13  O   O     0  -0.485   3.1408   0.6127   0.3888
 EVQ  N15  N   NR5   0  -0.494   1.8815  -1.3061  -1.0654
 EVQ  C17  C   CR56  0   0.081   0.2418  -2.3017   0.1903
 EVQ  C18  C   CR16  0  -0.305  -0.5467  -3.0776   1.0207
 EVQ  C20  C   CR6   0   0.049  -2.4864  -1.8155   0.2728
 EVQ  N26  N   N     0  -0.476  -4.2793  -0.2626   0.4528
 EVQ  N28  N   NH1   0  -0.666  -5.8827   1.3520   0.6346
 EVQ  C29  C   CH1   0  -0.065  -7.2193   1.8970   0.5356
 EVQ  C30  C   CH2   0  -0.470  -7.2790   3.2552   1.2245
 EVQ  O32  O   O2    0  -0.483  -9.0327   3.9757  -0.3030
 EVQ  C33  C   CH2   0  -0.186  -9.0536   2.7204  -0.9480
 EVQ  C34  C   CH2   0  -0.457  -7.6928   2.0425  -0.9106
 EVQ  N35  N   N     0  -0.454  -6.5832  -0.8290   0.3960
 EVQ  CL1  CL  CL    0  -0.116  -4.5812  -4.1830  -0.0807
 EVQ  H42  H   HCH3  0   0.260  11.6180   0.1365   3.0996
 EVQ  H41  H   HCH3  0   0.229  11.5975  -0.6243   1.4995
 EVQ  H40  H   HCH3  0   0.229  11.9014   1.1202   1.6529
 EVQ  H44  H   HCR6  0   0.260   9.7623   0.9760  -2.4719
 EVQ  H45  H   HCR6  0   0.254   7.3558   1.4604  -2.3791
 EVQ  H46  H   HCR6  0   0.260   7.4677   1.0069   1.8875
 EVQ  H49  H   HCH3  0   0.237   5.9700   3.7002  -0.0649
 EVQ  H48  H   HCH3  0   0.229   5.6548   3.0732  -1.6857
 EVQ  H47  H   HCH3  0   0.241   4.3517   3.1457  -0.4965
 EVQ  H51  H   HCH2  0   0.302   3.0923  -0.4442  -2.5031
 EVQ  H52  H   HCH2  0   0.299   3.8356  -1.7359  -1.5817
 EVQ  H53  H   HCH2  0   0.279   2.0519  -3.3080  -0.4276
 EVQ  H54  H   HCH2  0   0.276   2.2840  -2.1059   0.8452
 EVQ  H56  H   HCR6  0   0.268  -2.5355  -3.4191   1.7059
 EVQ  H57  H   HCR6  0   0.263  -2.1058  -0.2253  -1.1332
 EVQ  H63  H   HCH2  0   0.240  -8.6882   4.8723   1.4751
 EVQ  H68  H   HCR6  0   0.290  -7.0471  -2.8146   0.1594
 EVQ  H43  H   HCR6  0   0.280  11.0457   0.5355  -0.4426
 EVQ  H39  H   HCH1  0   0.267   5.4667   1.4705   0.9114
 EVQ  H50  H   HNH1  0   0.409   5.4474   0.1344  -1.6912
 EVQ  H55  H   HCR6  0   0.266  -0.1220  -3.8587   1.6378
 EVQ  H58  H   HNH1  0   0.391  -5.1063   1.9941   0.5946
 EVQ  H59  H   HCH1  0   0.245  -7.8967   1.2144   1.0560
 EVQ  H60  H   HCH2  0   0.232  -6.5258   3.9232   0.7933
 EVQ  H61  H   HCH2  0   0.250  -7.0572   3.1558   2.2895
 EVQ  H65  H   HCH2  0   0.199  -9.8049   2.0643  -0.4831
 EVQ  H64  H   HCH2  0   0.239  -9.3679   2.8956  -1.9779
 EVQ  H66  H   HCH2  0   0.227  -6.9660   2.6370  -1.4727
 EVQ  H67  H   HCH2  0   0.243  -7.7632   1.0645  -1.3919
 EVQ  O24  O   O     0  -0.475   0.6366   0.3220  -2.1037
 EVQ  H62  H   HCH2  0   0.200  -9.3981   3.2602   1.6022

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
 EVQ  O32  C33  single    1.411  0.020  1.411
 EVQ  O32  C31  single    1.411  0.020  1.411
 EVQ  C33  C34  single    1.521  0.020  1.521
 EVQ  C34  C29  single    1.529  0.020  1.529
 EVQ  C31  C30  single    1.522  0.020  1.522
 EVQ  C30  C29  single    1.524  0.020  1.524
 EVQ  C29  N28  single    1.447  0.020  1.447
 EVQ  N28  C27  single    1.343  0.020  1.343
 EVQ  C27  N26  aromatic  1.338  0.020  1.338
 EVQ  C27  N35  aromatic  1.338  0.020  1.338
 EVQ  N26  C25  aromatic  1.323  0.020  1.323
 EVQ  N35  C36  aromatic  1.317  0.020  1.317
 EVQ  C25  C20  single    1.479  0.020  1.479
 EVQ  C25  C37  aromatic  1.397  0.020  1.397
 EVQ  C36  C37  aromatic  1.386  0.020  1.386
 EVQ  C20  C21  aromatic  1.392  0.020  1.392
 EVQ  C20  C19  aromatic  1.399  0.020  1.399
 EVQ  C21  C22  aromatic  1.382  0.020  1.382
 EVQ  C37  CL1  single    1.726  0.020  1.726
 EVQ  O24  C23  double    1.218  0.020  1.218
 EVQ  C19  C18  aromatic  1.388  0.020  1.388
 EVQ  C22  C23  single    1.478  0.020  1.478
 EVQ  C22  C17  aromatic  1.385  0.020  1.385
 EVQ  C23  N15  single    1.356  0.020  1.356
 EVQ  C18  C17  aromatic  1.383  0.020  1.383
 EVQ  C17  C16  single    1.495  0.020  1.495
 EVQ  N15  C16  single    1.448  0.020  1.448
 EVQ  N15  C14  single    1.426  0.020  1.426
 EVQ  C14  C12  single    1.529  0.020  1.529
 EVQ  C1   O2   single    1.414  0.020  1.414
 EVQ  C12  N11  single    1.340  0.020  1.340
 EVQ  C12  O13  double    1.220  0.020  1.220
 EVQ  N11  C9   single    1.456  0.020  1.456
 EVQ  O2   C3   single    1.346  0.020  1.346
 EVQ  C8   C3   aromatic  1.398  0.020  1.398
 EVQ  C8   C7   aromatic  1.385  0.020  1.385
 EVQ  C10  C9   single    1.527  0.020  1.527
 EVQ  C9   C7   single    1.511  0.020  1.511
 EVQ  C3   C4   aromatic  1.391  0.020  1.391
 EVQ  C7   C6   aromatic  1.396  0.020  1.396
 EVQ  C4   C5   aromatic  1.391  0.020  1.391
 EVQ  C6   C5   aromatic  1.383  0.020  1.383
 EVQ  C1   H42  single    0.970  0.020  1.090
 EVQ  C1   H41  single    0.970  0.020  1.090
 EVQ  C1   H40  single    0.970  0.020  1.090
 EVQ  C5   H44  single    0.930  0.020  1.080
 EVQ  C6   H45  single    0.930  0.020  1.080
 EVQ  C8   H46  single    0.930  0.020  1.080
 EVQ  C10  H49  single    0.970  0.020  1.090
 EVQ  C10  H48  single    0.970  0.020  1.090
 EVQ  C10  H47  single    0.970  0.020  1.090
 EVQ  C14  H51  single    0.970  0.020  1.090
 EVQ  C14  H52  single    0.970  0.020  1.090
 EVQ  C16  H53  single    0.970  0.020  1.090
 EVQ  C16  H54  single    0.970  0.020  1.090
 EVQ  C19  H56  single    0.930  0.020  1.080
 EVQ  C21  H57  single    0.930  0.020  1.080
 EVQ  C31  H62  single    0.970  0.020  1.090
 EVQ  C31  H63  single    0.970  0.020  1.090
 EVQ  C36  H68  single    0.930  0.020  1.080
 EVQ  C4   H43  single    0.930  0.020  1.080
 EVQ  C9   H39  single    0.970  0.020  1.090
 EVQ  N11  H50  single    0.860  0.020  1.020
 EVQ  C18  H55  single    0.930  0.020  1.080
 EVQ  N28  H58  single    0.860  0.020  1.020
 EVQ  C29  H59  single    0.970  0.020  1.090
 EVQ  C30  H60  single    0.970  0.020  1.090
 EVQ  C30  H61  single    0.970  0.020  1.090
 EVQ  C33  H65  single    0.970  0.020  1.090
 EVQ  C33  H64  single    0.970  0.020  1.090
 EVQ  C34  H66  single    0.970  0.020  1.090
 EVQ  C34  H67  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
 EVQ  H40  C1   H41  108.77  3.000
 EVQ  H40  C1   H42  108.75  3.000
 EVQ  H41  C1   H42  108.71  3.000
 EVQ  H40  C1   O2   111.93  3.000
 EVQ  H41  C1   O2   112.07  3.000
 EVQ  H42  C1   O2   106.49  3.000
 EVQ  C4   C3   O2   124.41  3.000
 EVQ  C4   C3   C8   119.56  3.000
 EVQ  O2   C3   C8   116.03  3.000
 EVQ  H44  C5   C4   118.90  3.000
 EVQ  H44  C5   C6   119.81  3.000
 EVQ  C4   C5   C6   121.29  3.000
 EVQ  H45  C6   C7   120.82  3.000
 EVQ  H45  C6   C5   119.58  3.000
 EVQ  C7   C6   C5   119.60  3.000
 EVQ  C9   C7   C8   119.67  3.000
 EVQ  C9   C7   C6   120.92  3.000
 EVQ  C8   C7   C6   119.41  3.000
 EVQ  H46  C8   C7   120.03  3.000
 EVQ  H46  C8   C3   119.04  3.000
 EVQ  C7   C8   C3   120.93  3.000
 EVQ  H47  C10  H48  108.16  3.000
 EVQ  H47  C10  H49  108.06  3.000
 EVQ  H48  C10  H49  108.21  3.000
 EVQ  H47  C10  C9   110.32  3.000
 EVQ  H48  C10  C9   111.51  3.000
 EVQ  H49  C10  C9   110.47  3.000
 EVQ  O13  C12  N11  124.16  3.000
 EVQ  O13  C12  C14  121.78  3.000
 EVQ  N11  C12  C14  114.06  3.000
 EVQ  H52  C14  H51  106.67  3.000
 EVQ  H52  C14  N15  109.55  3.000
 EVQ  H51  C14  N15  109.65  3.000
 EVQ  H52  C14  C12  110.02  3.000
 EVQ  H51  C14  C12  109.07  3.000
 EVQ  N15  C14  C12  111.76  3.000
 EVQ  H54  C16  H53  107.71  3.000
 EVQ  H54  C16  C17  111.69  3.000
 EVQ  H53  C16  C17  112.33  3.000
 EVQ  H54  C16  N15  111.47  3.000
 EVQ  H53  C16  N15  111.32  3.000
 EVQ  C17  C16  N15  102.35  3.000
 EVQ  H56  C19  C20  119.71  3.000
 EVQ  H56  C19  C18  118.78  3.000
 EVQ  C20  C19  C18  121.49  3.000
 EVQ  H57  C21  C20  120.74  3.000
 EVQ  H57  C21  C22  121.17  3.000
 EVQ  C20  C21  C22  118.09  3.000
 EVQ  C17  C22  C23  108.77  3.000
 EVQ  C17  C22  C21  122.04  3.000
 EVQ  C23  C22  C21  129.19  3.000
 EVQ  O24  C23  N15  126.27  3.000
 EVQ  N15  C23  C22  105.77  3.000
 EVQ  O24  C23  C22  127.95  3.000
 EVQ  N26  C25  C20  116.13  3.000
 EVQ  C20  C25  C37  123.79  3.000
 EVQ  N26  C25  C37  120.05  3.000
 EVQ  N35  C27  N28  118.36  3.000
 EVQ  N35  C27  N26  124.92  3.000
 EVQ  N28  C27  N26  116.71  3.000
 EVQ  H63  C31  H62  107.43  3.000
 EVQ  H63  C31  O32  107.08  3.000
 EVQ  H62  C31  O32  110.27  3.000
 EVQ  H63  C31  C30  110.41  3.000
 EVQ  H62  C31  C30  109.32  3.000
 EVQ  O32  C31  C30  112.20  3.000
 EVQ  H68  C36  N35  117.11  3.000
 EVQ  H68  C36  C37  120.03  3.000
 EVQ  N35  C36  C37  122.86  3.000
 EVQ  CL1  C37  C36  119.27  3.000
 EVQ  CL1  C37  C25  123.57  3.000
 EVQ  C36  C37  C25  117.08  3.000
 EVQ  C3   O2   C1   118.52  3.000
 EVQ  H43  C4   C5   119.15  3.000
 EVQ  H43  C4   C3   121.64  3.000
 EVQ  C5   C4   C3   119.20  3.000
 EVQ  H39  C9   N11  107.02  3.000
 EVQ  H39  C9   C10  108.22  3.000
 EVQ  N11  C9   C10  111.62  3.000
 EVQ  H39  C9   C7   108.13  3.000
 EVQ  C10  C9   C7   112.20  3.000
 EVQ  N11  C9   C7   109.45  3.000
 EVQ  H50  N11  C9   117.88  3.000
 EVQ  H50  N11  C12  118.57  3.000
 EVQ  C9   N11  C12  123.28  3.000
 EVQ  C23  N15  C16  113.78  3.000
 EVQ  C16  N15  C14  122.10  3.000
 EVQ  C23  N15  C14  122.94  3.000
 EVQ  C18  C17  C22  120.36  3.000
 EVQ  C18  C17  C16  130.54  3.000
 EVQ  C22  C17  C16  109.10  3.000
 EVQ  H55  C18  C17  121.56  3.000
 EVQ  H55  C18  C19  120.26  3.000
 EVQ  C17  C18  C19  118.18  3.000
 EVQ  C25  C20  C21  118.68  3.000
 EVQ  C21  C20  C19  119.82  3.000
 EVQ  C25  C20  C19  121.47  3.000
 EVQ  C27  N26  C25  118.67  3.000
 EVQ  H58  N28  C29  117.95  3.000
 EVQ  H58  N28  C27  115.97  3.000
 EVQ  C29  N28  C27  124.42  3.000
 EVQ  H59  C29  C34  108.53  3.000
 EVQ  H59  C29  C30  108.47  3.000
 EVQ  C34  C29  C30  109.31  3.000
 EVQ  H59  C29  N28  107.74  3.000
 EVQ  C30  C29  N28  109.93  3.000
 EVQ  C34  C29  N28  112.75  3.000
 EVQ  H61  C30  H60  107.44  3.000
 EVQ  H61  C30  C29  110.59  3.000
 EVQ  H60  C30  C29  109.79  3.000
 EVQ  H61  C30  C31  109.30  3.000
 EVQ  H60  C30  C31  109.63  3.000
 EVQ  C29  C30  C31  110.05  3.000
 EVQ  C33  O32  C31  111.99  3.000
 EVQ  H64  C33  H65  107.33  3.000
 EVQ  H64  C33  C34  110.65  3.000
 EVQ  H65  C33  C34  109.55  3.000
 EVQ  H64  C33  O32  107.03  3.000
 EVQ  H65  C33  O32  110.32  3.000
 EVQ  C34  C33  O32  111.84  3.000
 EVQ  H67  C34  H66  107.63  3.000
 EVQ  H67  C34  C33  109.30  3.000
 EVQ  H66  C34  C33  109.84  3.000
 EVQ  H67  C34  C29  110.59  3.000
 EVQ  H66  C34  C29  109.39  3.000
 EVQ  C33  C34  C29  110.05  3.000
 EVQ  C36  N35  C27  116.41  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
 EVQ  CONST_01  C6   C7   C8   C3      0.00   0.0  0
 EVQ  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 EVQ  CONST_03  C8   C3   C4   C5      0.00   0.0  0
 EVQ  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 EVQ  CONST_05  C4   C3   C8   C7      0.00   0.0  0
 EVQ  CONST_06  C4   C5   C6   C7      0.00   0.0  0
 EVQ  CONST_09  C22  C21  C20  C19     0.00   0.0  0
 EVQ  CONST_10  C22  C17  C18  C19     0.00   0.0  0
 EVQ  CONST_13  C18  C19  C20  C21     0.00   0.0  0
 EVQ  CONST_14  C18  C17  C22  C21     0.00   0.0  0
 EVQ  CONST_15  C25  C20  C21  C22   180.00   0.0  0
 EVQ  CONST_16  N35  C27  N26  C25     0.00   0.0  0
 EVQ  CONST_17  C18  C19  C20  C25   180.00   0.0  0
 EVQ  CONST_18  N35  C36  C37  C25     0.00   0.0  0
 EVQ  CONST_19  C20  C25  N26  C27   180.00   0.0  0
 EVQ  CONST_20  C37  C25  N26  C27     0.00   0.0  0
 EVQ  CONST_21  C37  C36  N35  C27     0.00   0.0  0
 EVQ  CONST_22  N26  C27  N35  C36     0.00   0.0  0
 EVQ  CONST_23  N26  C25  C37  C36     0.00   0.0  0
 EVQ  CONST_24  C20  C25  C37  C36   180.00   0.0  0
 EVQ  CONST_25  C20  C21  C22  C17     0.00   0.0  0
 EVQ  CONST_26  C20  C19  C18  C17     0.00   0.0  0
 EVQ  CONST_27  C22  C23  N15  C16     0.00   0.0  0
 EVQ  CONST_28  C9   C7   C8   C3    180.00   0.0  0
 EVQ  CONST_29  O2   C3   C4   C5    180.00   0.0  0
 EVQ  CONST_30  C9   C7   C6   C5    180.00   0.0  0
 EVQ  CONST_31  O2   C3   C8   C7    180.00   0.0  0
 EVQ  CONST_32  N28  C27  N26  C25   180.00   0.0  0
 EVQ  CONST_33  N28  C27  N35  C36   180.00   0.0  0
 EVQ  CONST_34  CL1  C37  C25  C20     0.00   0.0  0
 EVQ  CONST_35  CL1  C37  C25  N26   180.00   0.0  0
 EVQ  CONST_36  CL1  C37  C36  N35   180.00   0.0  0
 EVQ  CONST_37  C29  N28  C27  N26   180.00   0.0  0
 EVQ  CONST_38  N35  C27  N28  C29     0.00   0.0  0
 EVQ  CONST_39  C22  C23  N15  C14   180.00   0.0  0
 EVQ  CONST_40  O24  C23  N15  C16   180.00   0.0  0
 EVQ  CONST_41  H44  C5   C4   C3    180.00   0.0  0
 EVQ  CONST_42  H46  C8   C7   C6    180.00   0.0  0
 EVQ  CONST_43  H43  C4   C5   C6    180.00   0.0  0
 EVQ  CONST_44  H45  C6   C7   C8    180.00   0.0  0
 EVQ  CONST_45  H55  C18  C17  C16     0.00   0.0  0
 EVQ  CONST_46  H57  C21  C20  C19   180.00   0.0  0
 EVQ  CONST_47  H56  C19  C20  C21   180.00   0.0  0
 EVQ  CONST_48  H68  C36  C37  C25   180.00   0.0  0
 EVQ  CONST_49  O24  C23  N15  C14     0.00   0.0  0
 EVQ  CONST_50  H58  N28  C27  N26     0.00   0.0  0
 EVQ  CONST_51  C9   N11  C12  C14   180.00   0.0  0
 EVQ  CONST_52  O13  C12  N11  C9      0.00   0.0  0
 EVQ  CONST_53  H50  N11  C12  C14     0.00   0.0  0
 EVQ  Var_01    C34  C33  O32  C31   -59.82  30.0  1
 EVQ  Var_02    O32  C33  C34  C29    56.61  30.0  1
 EVQ  Var_03    O32  C31  C30  C29   -56.11  30.0  1
 EVQ  Var_04    H53  C16  C17  C22  -122.02  30.0  1
 EVQ  Var_05    C8   C3   O2   C1   -179.04  30.0  2
 EVQ  Var_06    C23  N15  C14  C12    83.94  30.0  2
 EVQ  Var_07    N15  C14  C12  N11   174.97  30.0  1
 EVQ  Var_08    H42  C1   O2   C3    179.35  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
 EVQ  chir_01  C9   N11  C10  C7   positiv
 EVQ  chir_02  C29  C34  C30  N28  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
 EVQ  plan-1  C3   0.020
 EVQ  plan-1  C5   0.020
 EVQ  plan-1  C6   0.020
 EVQ  plan-1  C7   0.020
 EVQ  plan-1  C8   0.020
 EVQ  plan-1  O2   0.020
 EVQ  plan-1  C4   0.020
 EVQ  plan-1  C9   0.020
 EVQ  plan-1  H44  0.020
 EVQ  plan-1  H45  0.020
 EVQ  plan-1  H46  0.020
 EVQ  plan-1  H43  0.020
 EVQ  plan-2  C25  0.020
 EVQ  plan-2  C27  0.020
 EVQ  plan-2  C36  0.020
 EVQ  plan-2  C37  0.020
 EVQ  plan-2  C20  0.020
 EVQ  plan-2  N26  0.020
 EVQ  plan-2  N28  0.020
 EVQ  plan-2  N35  0.020
 EVQ  plan-2  CL1  0.020
 EVQ  plan-2  H68  0.020
 EVQ  plan-3  C12  0.020
 EVQ  plan-3  C14  0.020
 EVQ  plan-3  C9   0.020
 EVQ  plan-3  N11  0.020
 EVQ  plan-3  O13  0.020
 EVQ  plan-3  H50  0.020
 EVQ  plan-4  C27  0.020
 EVQ  plan-4  N28  0.020
 EVQ  plan-4  C29  0.020
 EVQ  plan-4  H58  0.020
 EVQ  plan-5  C14  0.020
 EVQ  plan-5  C16  0.020
 EVQ  plan-5  C19  0.020
 EVQ  plan-5  C21  0.020
 EVQ  plan-5  C22  0.020
 EVQ  plan-5  C23  0.020
 EVQ  plan-5  C25  0.020
 EVQ  plan-5  N15  0.020
 EVQ  plan-5  C17  0.020
 EVQ  plan-5  C18  0.020
 EVQ  plan-5  C20  0.020
 EVQ  plan-5  H56  0.020
 EVQ  plan-5  H57  0.020
 EVQ  plan-5  H55  0.020
 EVQ  plan-5  O24  0.020

