# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 19:35:25 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: (3S)-4-oxo-3-[({5-[({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)methyl]thiophen-2-yl}acetyl)amino]pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@H](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cc1
#
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
 Q2Y  Q2Y  '(3S)-4-oxo-3-[({5-[({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)methyl]thiophen-2-yl}acetyl)amino]pentanoic acid'  ligand  63  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_Q2Y
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
 Q2Y  O36   O  OH1   0  -0.589   6.9642  -0.5361  -6.7913
 Q2Y  C6    C  C     0   0.567   6.6405  -1.5297  -5.9760
 Q2Y  O35   O  O     0  -0.432   5.5086  -1.8059  -5.6734
 Q2Y  C7    C  CH2   0  -0.617   7.8631  -2.2840  -5.5156
 Q2Y  C27   C  CH1   0  -0.198   7.6122  -3.0745  -4.2367
 Q2Y  C18   C  C     0   0.405   8.7855  -4.0201  -3.9860
 Q2Y  O32   O  O     0  -0.368   9.5469  -3.8529  -3.0656
 Q2Y  N5    N  NH1   0  -0.626   7.3876  -2.1770  -3.1390
 Q2Y  C10   C  C     0   0.562   6.7881  -2.5777  -2.0048
 Q2Y  O33   O  O     0  -0.479   6.3569  -3.7069  -1.8455
 Q2Y  C9    C  CH2   0  -0.665   6.6482  -1.5083  -0.9315
 Q2Y  C12   C  CR5   0  -0.126   7.1532  -1.9903   0.3857
 Q2Y  C21   C  CR15  0  -0.230   6.4491  -2.4028   1.4739
 Q2Y  C23   C  CR15  0  -0.220   7.2806  -2.8586   2.5375
 Q2Y  C14   C  CR5   0  -0.154   8.6061  -2.7842   2.2451
 Q2Y  S37   S  S2    0   0.215   8.8481  -2.1545   0.6571
 Q2Y  C17   C  CH2   0  -0.352   9.7908  -3.1621   3.0808
 Q2Y  N3    N  NH1   0  -0.651  10.7650  -3.9060   2.3145
 Q2Y  C19   C  C     0   0.531  10.5108  -5.1513   1.8656
 Q2Y  O34   O  O     0  -0.473   9.5950  -5.8308   2.3052
 Q2Y  C20   C  CR6   0  -0.051  11.3930  -5.6501   0.7752
 Q2Y  C22   C  CR16  0  -0.260  11.6250  -7.0195   0.6572
 Q2Y  C11   C  CR16  0  -0.308  12.3399  -7.5259  -0.4103
 Q2Y  C26   C  CR16  0  -0.265  11.9042  -4.7995  -0.2010
 Q2Y  C25   C  CR16  0  -0.303  12.6264  -5.2973  -1.2708
 Q2Y  C24   C  CR6   0   0.343  12.8256  -6.6702  -1.4022
 Q2Y  N2    N  NH1   0  -0.762  13.5195  -7.2124  -2.4788
 Q2Y  C13   C  CR6   0   0.427  13.4937  -6.8097  -3.7833
 Q2Y  C29   C  CR16  0  -0.164  12.4741  -5.9301  -4.2858
 Q2Y  N4    N  N     0  -0.379  12.4270  -5.5878  -5.5320
 Q2Y  C31   C  CR66  0   0.217  13.3729  -6.0798  -6.3739
 Q2Y  C30   C  CR16  0  -0.294  13.3560  -5.7238  -7.7354
 Q2Y  C8    C  CR66  0   0.233  14.3607  -6.9634  -5.8844
 Q2Y  N1    N  N     0  -0.450  14.3982  -7.3145  -4.5793
 Q2Y  C16   C  CR16  0  -0.318  15.3214  -7.4777  -6.7793
 Q2Y  C28   C  CR16  0  -0.250  15.2892  -7.1146  -8.1013
 Q2Y  C15   C  CR16  0  -0.266  14.3028  -6.2330  -8.5861
 Q2Y  C1    C  CH3   0  -0.800   8.9287  -5.1603  -4.9561
 Q2Y  H36   H  HOH1  0   0.484   6.1642  -0.0913  -7.1101
 Q2Y  H71   H  HCH2  0   0.298   8.7045  -1.5987  -5.3899
 Q2Y  H72   H  HCH2  0   0.323   8.1435  -2.9585  -6.3303
 Q2Y  H27   H  HCH1  0   0.295   6.7242  -3.6981  -4.3761
 Q2Y  HN5   H  HNH1  0   0.407   7.8173  -1.2656  -3.1658
 Q2Y  H91   H  HCH2  0   0.302   5.5840  -1.2794  -0.8375
 Q2Y  H92   H  HCH2  0   0.284   7.1421  -0.5803  -1.2265
 Q2Y  H21   H  HCR5  0   0.262   5.3683  -2.3955   1.5124
 Q2Y  H23   H  HCR5  0   0.261   6.9060  -3.2386   3.4781
 Q2Y  H171  H  HCH2  0   0.285  10.2940  -2.2736   3.4630
 Q2Y  H172  H  HCH2  0   0.270   9.4543  -3.7350   3.9456
 Q2Y  HN3   H  HNH1  0   0.412  11.5798  -3.4146   1.9872
 Q2Y  H22   H  HCR6  0   0.265  11.2320  -7.6999   1.4012
 Q2Y  H11   H  HCR6  0   0.275  12.5035  -8.5929  -0.4958
 Q2Y  H26   H  HCR6  0   0.255  11.7314  -3.7320  -0.1554
 Q2Y  H25   H  HCR6  0   0.290  13.0331  -4.6085  -1.9990
 Q2Y  HN2   H  HNH1  0   0.407  14.0688  -8.0411  -2.3026
 Q2Y  H29   H  HCR6  0   0.291  11.6953  -5.5444  -3.6376
 Q2Y  H30   H  HCR6  0   0.266  12.5870  -5.0486  -8.0888
 Q2Y  H16   H  HCR6  0   0.263  16.0779  -8.1538  -6.4018
 Q2Y  H28   H  HCR6  0   0.266  16.0301  -7.5100  -8.7838
 Q2Y  H15   H  HCR6  0   0.264  14.2958  -5.9616  -9.6332
 Q2Y  H11A  H  HCH3  0   0.279   8.9942  -6.0978  -4.4027
 Q2Y  H12   H  HCH3  0   0.259   8.0994  -5.2326  -5.6575
 Q2Y  H13   H  HCH3  0   0.285   9.8564  -5.0554  -5.5228

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
 Q2Y  O36  C6    single    1.325  0.020  1.325
 Q2Y  O36  H36   single    0.850  0.020  0.980
 Q2Y  C6   O35   double    1.204  0.020  1.204
 Q2Y  C6   C7    single    1.509  0.020  1.509
 Q2Y  C7   C27   single    1.524  0.020  1.524
 Q2Y  C7   H71   single    0.970  0.020  1.090
 Q2Y  C7   H72   single    0.970  0.020  1.090
 Q2Y  C27  C18   single    1.528  0.020  1.528
 Q2Y  C27  N5    single    1.436  0.020  1.436
 Q2Y  C27  H27   single    0.970  0.020  1.090
 Q2Y  C18  O32   double    1.206  0.020  1.206
 Q2Y  C18  C1    single    1.504  0.020  1.504
 Q2Y  N5   C10   single    1.344  0.020  1.344
 Q2Y  N5   HN5   single    0.860  0.020  1.020
 Q2Y  C10  O33   double    1.219  0.020  1.219
 Q2Y  C10  C9    single    1.522  0.020  1.522
 Q2Y  C9   C12   single    1.491  0.020  1.491
 Q2Y  C9   H91   single    0.970  0.020  1.090
 Q2Y  C9   H92   single    0.970  0.020  1.090
 Q2Y  C12  C21   aromatic  1.360  0.020  1.360
 Q2Y  C12  S37   aromatic  1.724  0.020  1.724
 Q2Y  C21  C23   aromatic  1.425  0.020  1.425
 Q2Y  C21  H21   single    0.930  0.020  1.080
 Q2Y  C23  C14   aromatic  1.359  0.020  1.359
 Q2Y  C23  H23   single    0.930  0.020  1.080
 Q2Y  C14  S37   aromatic  1.725  0.020  1.725
 Q2Y  C14  C17   single    1.498  0.020  1.498
 Q2Y  C17  N3    single    1.446  0.020  1.446
 Q2Y  C17  H171  single    0.970  0.020  1.090
 Q2Y  C17  H172  single    0.970  0.020  1.090
 Q2Y  N3   C19   single    1.348  0.020  1.348
 Q2Y  N3   HN3   single    0.860  0.020  1.020
 Q2Y  C19  O34   double    1.222  0.020  1.222
 Q2Y  C19  C20   single    1.489  0.020  1.489
 Q2Y  C20  C22   aromatic  1.394  0.020  1.394
 Q2Y  C20  C26   aromatic  1.392  0.020  1.392
 Q2Y  C22  C11   aromatic  1.381  0.020  1.381
 Q2Y  C22  H22   single    0.930  0.020  1.080
 Q2Y  C11  C24   aromatic  1.397  0.020  1.397
 Q2Y  C11  H11   single    0.930  0.020  1.080
 Q2Y  C26  C25   aromatic  1.383  0.020  1.383
 Q2Y  C26  H26   single    0.930  0.020  1.080
 Q2Y  C25  C24   aromatic  1.394  0.020  1.394
 Q2Y  C25  H25   single    0.930  0.020  1.080
 Q2Y  C24  N2    single    1.391  0.020  1.391
 Q2Y  N2   C13   single    1.366  0.020  1.366
 Q2Y  N2   HN2   single    0.860  0.020  1.020
 Q2Y  C13  C29   aromatic  1.437  0.020  1.437
 Q2Y  C13  N1    aromatic  1.306  0.020  1.306
 Q2Y  C29  N4    aromatic  1.293  0.020  1.293
 Q2Y  C29  H29   single    0.930  0.020  1.080
 Q2Y  N4   C31   aromatic  1.359  0.020  1.359
 Q2Y  C31  C30   aromatic  1.407  0.020  1.407
 Q2Y  C31  C8    aromatic  1.413  0.020  1.413
 Q2Y  C30  C15   aromatic  1.371  0.020  1.371
 Q2Y  C30  H30   single    0.930  0.020  1.080
 Q2Y  C8   N1    aromatic  1.352  0.020  1.352
 Q2Y  C8   C16   aromatic  1.410  0.020  1.410
 Q2Y  C16  C28   aromatic  1.371  0.020  1.371
 Q2Y  C16  H16   single    0.930  0.020  1.080
 Q2Y  C28  C15   aromatic  1.409  0.020  1.409
 Q2Y  C28  H28   single    0.930  0.020  1.080
 Q2Y  C15  H15   single    0.930  0.020  1.080
 Q2Y  C1   H11A  single    0.970  0.020  1.090
 Q2Y  C1   H12   single    0.970  0.020  1.090
 Q2Y  C1   H13   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
 Q2Y  H36   O36  C6    110.17  3.000
 Q2Y  C7    C6   O35   124.79  3.000
 Q2Y  C7    C6   O36   111.39  3.000
 Q2Y  O35   C6   O36   123.79  3.000
 Q2Y  H72   C7   H71   105.97  3.000
 Q2Y  H72   C7   C27   110.32  3.000
 Q2Y  H71   C7   C27   110.83  3.000
 Q2Y  H72   C7   C6    106.78  3.000
 Q2Y  H71   C7   C6    110.22  3.000
 Q2Y  C27   C7   C6    112.45  3.000
 Q2Y  H27   C27  N5    109.07  3.000
 Q2Y  H27   C27  C18   106.95  3.000
 Q2Y  N5    C27  C18   112.44  3.000
 Q2Y  H27   C27  C7    108.80  3.000
 Q2Y  N5    C27  C7    110.07  3.000
 Q2Y  C18   C27  C7    109.41  3.000
 Q2Y  C1    C18  O32   122.49  3.000
 Q2Y  C1    C18  C27   115.89  3.000
 Q2Y  O32   C18  C27   121.62  3.000
 Q2Y  HN5   N5   C10   118.82  3.000
 Q2Y  HN5   N5   C27   118.57  3.000
 Q2Y  C10   N5   C27   121.92  3.000
 Q2Y  C9    C10  O33   121.75  3.000
 Q2Y  C9    C10  N5    115.26  3.000
 Q2Y  O33   C10  N5    122.97  3.000
 Q2Y  H92   C9   H91   106.60  3.000
 Q2Y  H92   C9   C12   111.12  3.000
 Q2Y  H91   C9   C12   108.77  3.000
 Q2Y  H92   C9   C10   111.42  3.000
 Q2Y  H91   C9   C10   107.31  3.000
 Q2Y  C12   C9   C10   111.40  3.000
 Q2Y  S37   C12  C21   110.73  3.000
 Q2Y  S37   C12  C9    120.19  3.000
 Q2Y  C21   C12  C9    129.02  3.000
 Q2Y  H21   C21  C23   123.97  3.000
 Q2Y  H21   C21  C12   122.94  3.000
 Q2Y  C23   C21  C12   113.08  3.000
 Q2Y  H23   C23  C14   122.96  3.000
 Q2Y  H23   C23  C21   124.02  3.000
 Q2Y  C14   C23  C21   113.01  3.000
 Q2Y  C17   C14  S37   119.63  3.000
 Q2Y  C17   C14  C23   129.59  3.000
 Q2Y  S37   C14  C23   110.78  3.000
 Q2Y  C14   S37  C12    92.39  3.000
 Q2Y  H172  C17  H171  107.01  3.000
 Q2Y  H172  C17  N3    110.97  3.000
 Q2Y  H171  C17  N3    107.11  3.000
 Q2Y  H172  C17  C14   109.31  3.000
 Q2Y  H171  C17  C14   110.79  3.000
 Q2Y  N3    C17  C14   111.53  3.000
 Q2Y  HN3   N3   C19   119.71  3.000
 Q2Y  HN3   N3   C17   117.83  3.000
 Q2Y  C19   N3   C17   121.66  3.000
 Q2Y  C20   C19  O34   121.42  3.000
 Q2Y  C20   C19  N3    116.21  3.000
 Q2Y  O34   C19  N3    122.36  3.000
 Q2Y  C26   C20  C22   118.67  3.000
 Q2Y  C26   C20  C19   121.77  3.000
 Q2Y  C22   C20  C19   119.33  3.000
 Q2Y  H22   C22  C11   119.27  3.000
 Q2Y  H22   C22  C20   119.94  3.000
 Q2Y  C11   C22  C20   120.78  3.000
 Q2Y  H11   C11  C24   119.66  3.000
 Q2Y  H11   C11  C22   120.03  3.000
 Q2Y  C24   C11  C22   120.28  3.000
 Q2Y  H26   C26  C25   118.08  3.000
 Q2Y  H26   C26  C20   120.97  3.000
 Q2Y  C25   C26  C20   120.94  3.000
 Q2Y  H25   C25  C24   120.67  3.000
 Q2Y  H25   C25  C26   119.20  3.000
 Q2Y  C24   C25  C26   120.14  3.000
 Q2Y  N2    C24  C25   121.90  3.000
 Q2Y  N2    C24  C11   118.96  3.000
 Q2Y  C25   C24  C11   119.12  3.000
 Q2Y  HN2   N2   C13   114.77  3.000
 Q2Y  HN2   N2   C24   117.15  3.000
 Q2Y  C13   N2   C24   127.96  3.000
 Q2Y  N1    C13  C29   120.98  3.000
 Q2Y  N1    C13  N2    117.06  3.000
 Q2Y  C29   C13  N2    121.86  3.000
 Q2Y  H29   C29  N4    117.11  3.000
 Q2Y  H29   C29  C13   121.22  3.000
 Q2Y  N4    C29  C13   121.65  3.000
 Q2Y  C31   N4   C29   118.42  3.000
 Q2Y  C8    C31  C30   120.12  3.000
 Q2Y  C8    C31  N4    119.91  3.000
 Q2Y  C30   C31  N4    119.96  3.000
 Q2Y  H30   C30  C15   121.31  3.000
 Q2Y  H30   C30  C31   118.82  3.000
 Q2Y  C15   C30  C31   119.87  3.000
 Q2Y  C16   C8   N1    119.94  3.000
 Q2Y  C16   C8   C31   118.98  3.000
 Q2Y  N1    C8   C31   121.08  3.000
 Q2Y  C8    N1   C13   117.94  3.000
 Q2Y  H16   C16  C28   121.19  3.000
 Q2Y  H16   C16  C8    118.86  3.000
 Q2Y  C28   C16  C8    119.95  3.000
 Q2Y  H28   C28  C15   119.40  3.000
 Q2Y  H28   C28  C16   119.68  3.000
 Q2Y  C15   C28  C16   120.92  3.000
 Q2Y  H15   C15  C28   119.64  3.000
 Q2Y  H15   C15  C30   120.20  3.000
 Q2Y  C28   C15  C30   120.15  3.000
 Q2Y  H13   C1   H12   108.61  3.000
 Q2Y  H13   C1   H11A  107.15  3.000
 Q2Y  H12   C1   H11A  108.39  3.000
 Q2Y  H13   C1   C18   110.05  3.000
 Q2Y  H12   C1   C18   113.17  3.000
 Q2Y  H11A  C1   C18   109.28  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
 Q2Y  CONST_01  C14   C23  C21  C12     0.00   0.0  0
 Q2Y  CONST_02  C23   C14  S37  C12     0.00   0.0  0
 Q2Y  CONST_03  C14   S37  C12  C21     0.00   0.0  0
 Q2Y  CONST_04  S37   C14  C23  C21     0.00   0.0  0
 Q2Y  CONST_05  S37   C12  C21  C23     0.00   0.0  0
 Q2Y  CONST_06  C24   C11  C22  C20     0.00   0.0  0
 Q2Y  CONST_07  C24   C25  C26  C20     0.00   0.0  0
 Q2Y  CONST_08  C25   C26  C20  C22     0.00   0.0  0
 Q2Y  CONST_09  C25   C24  C11  C22     0.00   0.0  0
 Q2Y  CONST_10  C26   C20  C22  C11     0.00   0.0  0
 Q2Y  CONST_11  C26   C25  C24  C11     0.00   0.0  0
 Q2Y  CONST_12  C31   N4   C29  C13     0.00   0.0  0
 Q2Y  CONST_13  C31   C8   N1   C13     0.00   0.0  0
 Q2Y  CONST_14  C16   C8   N1   C13   180.00   0.0  0
 Q2Y  CONST_15  C8    N1   C13  C29     0.00   0.0  0
 Q2Y  CONST_16  C30   C31  N4   C29   180.00   0.0  0
 Q2Y  CONST_17  C8    C31  N4   C29     0.00   0.0  0
 Q2Y  CONST_18  N1    C13  C29  N4      0.00   0.0  0
 Q2Y  CONST_19  C15   C30  C31  N4    180.00   0.0  0
 Q2Y  CONST_20  N1    C8   C31  N4      0.00   0.0  0
 Q2Y  CONST_21  C16   C8   C31  N4    180.00   0.0  0
 Q2Y  CONST_22  C28   C15  C30  C31     0.00   0.0  0
 Q2Y  CONST_23  C28   C16  C8   C31     0.00   0.0  0
 Q2Y  CONST_24  N1    C8   C31  C30   180.00   0.0  0
 Q2Y  CONST_25  C16   C8   C31  C30     0.00   0.0  0
 Q2Y  CONST_26  C16   C28  C15  C30     0.00   0.0  0
 Q2Y  CONST_27  C15   C30  C31  C8      0.00   0.0  0
 Q2Y  CONST_28  C15   C28  C16  C8      0.00   0.0  0
 Q2Y  CONST_29  C28   C16  C8   N1    180.00   0.0  0
 Q2Y  CONST_30  C23   C21  C12  C9    180.00   0.0  0
 Q2Y  CONST_31  C14   S37  C12  C9    180.00   0.0  0
 Q2Y  CONST_32  C17   C14  S37  C12   180.00   0.0  0
 Q2Y  CONST_33  C17   C14  C23  C21   180.00   0.0  0
 Q2Y  CONST_34  C11   C22  C20  C19   180.00   0.0  0
 Q2Y  CONST_35  C25   C26  C20  C19   180.00   0.0  0
 Q2Y  CONST_36  N2    C24  C11  C22   180.00   0.0  0
 Q2Y  CONST_37  N2    C24  C25  C26   180.00   0.0  0
 Q2Y  CONST_38  N4    C29  C13  N2    180.00   0.0  0
 Q2Y  CONST_39  C8    N1   C13  N2    180.00   0.0  0
 Q2Y  CONST_40  H23   C23  C21  C12   180.00   0.0  0
 Q2Y  CONST_41  H21   C21  C23  C14   180.00   0.0  0
 Q2Y  CONST_42  H11   C11  C22  C20   180.00   0.0  0
 Q2Y  CONST_43  H25   C25  C26  C20   180.00   0.0  0
 Q2Y  CONST_44  H26   C26  C20  C22   180.00   0.0  0
 Q2Y  CONST_45  H22   C22  C20  C26   180.00   0.0  0
 Q2Y  CONST_46  H30   C30  C31  N4      0.00   0.0  0
 Q2Y  CONST_47  H29   C29  N4   C31   180.00   0.0  0
 Q2Y  CONST_48  H15   C15  C30  C31   180.00   0.0  0
 Q2Y  CONST_49  H16   C16  C8   C31   180.00   0.0  0
 Q2Y  CONST_50  H28   C28  C15  C30   180.00   0.0  0
 Q2Y  CONST_52  HN3   N3   C19  C20     0.00   0.0  0
 Q2Y  CONST_53  O33   C10  N5   C27     0.00   0.0  0
 Q2Y  CONST_54  C9    C10  N5   C27   180.00   0.0  0
 Q2Y  CONST_56  HN5   N5   C10  O33   180.00   0.0  0
 Q2Y  CONST_57  H36   O36  C6   O35     0.00   0.0  0
 Q2Y  Var_01    C13   N2   C24  C11   143.49  30.0  2
 Q2Y  Var_02    C29   C13  N2   C24   -15.09  30.0  2
 Q2Y  Var_03    C21   C12  C9   C10  -103.52  30.0  2
 Q2Y  Var_04    N3    C17  C14  C23   135.25  30.0  2
 Q2Y  Var_05    C22   C20  C19  N3    151.61  30.0  2
 Q2Y  Var_06    C12   C9   C10  N5   -129.47  30.0  3
 Q2Y  Var_07    C19   N3   C17  C14   -68.16  30.0  3
 Q2Y  Var_08    C27   C7   C6   O36   159.45  30.0  3
 Q2Y  Var_09    H11A  C1   C18  C27  -127.53  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
 Q2Y  chir_01  C27  C7  C18  N5  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
 Q2Y  plan-1  C9   0.020
 Q2Y  plan-1  C12  0.020
 Q2Y  plan-1  C21  0.020
 Q2Y  plan-1  C23  0.020
 Q2Y  plan-1  C14  0.020
 Q2Y  plan-1  S37  0.020
 Q2Y  plan-1  C17  0.020
 Q2Y  plan-1  H21  0.020
 Q2Y  plan-1  H23  0.020
 Q2Y  plan-2  C19  0.020
 Q2Y  plan-2  C20  0.020
 Q2Y  plan-2  C22  0.020
 Q2Y  plan-2  C11  0.020
 Q2Y  plan-2  C26  0.020
 Q2Y  plan-2  C25  0.020
 Q2Y  plan-2  C24  0.020
 Q2Y  plan-2  N2   0.020
 Q2Y  plan-2  H22  0.020
 Q2Y  plan-2  H11  0.020
 Q2Y  plan-2  H26  0.020
 Q2Y  plan-2  H25  0.020
 Q2Y  plan-3  N2   0.020
 Q2Y  plan-3  C13  0.020
 Q2Y  plan-3  C29  0.020
 Q2Y  plan-3  N4   0.020
 Q2Y  plan-3  C31  0.020
 Q2Y  plan-3  C30  0.020
 Q2Y  plan-3  C8   0.020
 Q2Y  plan-3  N1   0.020
 Q2Y  plan-3  C16  0.020
 Q2Y  plan-3  C28  0.020
 Q2Y  plan-3  C15  0.020
 Q2Y  plan-3  H29  0.020
 Q2Y  plan-3  H30  0.020
 Q2Y  plan-3  H16  0.020
 Q2Y  plan-3  H28  0.020
 Q2Y  plan-3  H15  0.020
 Q2Y  plan-4  C27  0.020
 Q2Y  plan-4  N5   0.020
 Q2Y  plan-4  C10  0.020
 Q2Y  plan-4  O33  0.020
 Q2Y  plan-4  C9   0.020
 Q2Y  plan-4  HN5  0.020
 Q2Y  plan-5  C17  0.020
 Q2Y  plan-5  N3   0.020
 Q2Y  plan-5  C19  0.020
 Q2Y  plan-5  O34  0.020
 Q2Y  plan-5  C20  0.020
 Q2Y  plan-5  HN3  0.020
 Q2Y  plan-6  C27  0.020
 Q2Y  plan-6  C18  0.020
 Q2Y  plan-6  O32  0.020
 Q2Y  plan-6  C1   0.020
 Q2Y  plan-7  O36  0.020
 Q2Y  plan-7  C6   0.020
 Q2Y  plan-7  O35  0.020
 Q2Y  plan-7  C7   0.020
 Q2Y  plan-7  H36  0.020

