# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 13:40:46 2022
#   Inital geometry file: a 137 line input string
#   Ligand name: 3,4-difluoro-N-({1-[(2R)-4-(hydroxyamino)-4-oxo-1-(quinolin-7-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)C[C@@H](Cc1ccc2cccnc2c1)n3cc(CNC(=O)c4ccc(F)c(F)c4)nn3
#
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
 VQJ  VQJ  "3,4-difluoro-N-({1-[(2R)-4-(hydroxyamino)-4-oxo-1-(quinolin-7-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide"
  ligand  54  34  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VQJ
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
 VQJ  C13  C  CR16  0  -0.184  -78.9143  -73.0746   9.3637
 VQJ  C15  C  CR16  0  -0.297  -79.5762  -72.8424  11.7470
 VQJ  C20  C  CH2   0  -0.384  -85.2013  -70.1879   9.6161
 VQJ  C22  C  C     0   0.522  -84.0023  -69.2196   7.7035
 VQJ  C24  C  CR16  0  -0.264  -83.2966  -68.7260   5.3816
 VQJ  C26  C  CR6   0   0.406  -81.5804  -69.9537   4.2689
 VQJ  C28  C  CR6   0   0.415  -81.3950  -70.7207   5.4069
 VQJ  C04  C  CH2   0  -0.596  -84.4821  -72.0132  14.8836
 VQJ  C05  C  CH1   0  -0.085  -83.3265  -71.9985  13.8878
 VQJ  C06  C  CH2   0  -0.536  -82.9101  -73.4062  13.4444
 VQJ  C07  C  CR6   0   0.135  -81.8568  -73.3609  12.3765
 VQJ  C08  C  CR16  0  -0.358  -82.1551  -73.6691  11.0752
 VQJ  C09  C  CR66  0   0.227  -81.1764  -73.5779  10.0601
 VQJ  C11  C  CR16  0  -0.083  -80.6128  -73.8186   7.8602
 VQJ  C12  C  CR16  0  -0.326  -79.2842  -73.4050   8.0910
 VQJ  C14  C  CR66  0   0.060  -79.8686  -73.1552  10.4002
 VQJ  C16  C  CR16  0  -0.286  -80.5437  -72.9445  12.7057
 VQJ  C18  C  CR15  0  -0.086  -84.6403  -71.4186  11.8178
 VQJ  C19  C  CR5   0   0.160  -84.4384  -70.4496  10.8708
 VQJ  C23  C  CR6   0  -0.030  -83.1367  -69.5130   6.5175
 VQJ  C25  C  CR16  0  -0.393  -82.5297  -68.9534   4.2499
 VQJ  C30  C  CR16  0  -0.440  -82.1676  -70.5145   6.5296
 VQJ  F29  F  F     0  -0.301  -80.4486  -71.6633   5.3995
 VQJ  N10  N  N     0  -0.434  -81.5256  -73.9012   8.7916
 VQJ  N17  N  NR5   0  -0.257  -83.6708  -71.2011  12.7230
 VQJ  N21  N  NH1   0  -0.630  -84.3726  -70.2850   8.4349
 VQJ  N32  N  N     0  -0.309  -83.3689  -69.7175  11.2511
 VQJ  N33  N  N     0  -0.090  -82.9106  -70.1819  12.3605
 VQJ  O01  O  OH1   0  -0.538  -84.7936  -74.0765  17.9003
 VQJ  O31  O  O     0  -0.472  -84.3571  -68.0760   7.9445
 VQJ  H1   H  HCR6  0   0.272  -77.9044  -72.7530   9.5887
 VQJ  H2   H  HCR6  0   0.262  -78.5742  -72.5245  12.0091
 VQJ  H3   H  HCH2  0   0.276  -85.6464  -69.1942   9.6393
 VQJ  H4   H  HCH2  0   0.277  -86.0208  -70.9029   9.5380
 VQJ  H5   H  HCR6  0   0.276  -84.0351  -67.9365   5.3686
 VQJ  H6   H  HCH2  0   0.306  -84.7809  -70.9847  15.1043
 VQJ  H7   H  HCH2  0   0.277  -85.3514  -72.5129  14.4499
 VQJ  H8   H  HCH1  0   0.295  -82.4728  -71.4900  14.3372
 VQJ  H9   H  HCH2  0   0.270  -83.7876  -73.9539  13.0920
 VQJ  H10  H  HCH2  0   0.283  -82.5341  -73.9421  14.3192
 VQJ  H11  H  HCR6  0   0.253  -83.1515  -73.9909  10.7961
 VQJ  H12  H  HCR6  0   0.262  -80.9191  -74.0890   6.8553
 VQJ  H13  H  HCR6  0   0.270  -78.5841  -73.3599   7.2686
 VQJ  H14  H  HCR6  0   0.258  -80.3081  -72.7054  13.7361
 VQJ  H15  H  HCR5  0   0.319  -85.3641  -72.2123  11.9029
 VQJ  H16  H  HCR6  0   0.297  -82.6655  -68.3574   3.3570
 VQJ  H17  H  HCR6  0   0.297  -81.9848  -71.1235   7.4067
 VQJ  H18  H  HNH1  0   0.418  -85.8452  -73.7041  16.2319
 VQJ  H19  H  HNH1  0   0.411  -84.1068  -71.2106   8.1377
 VQJ  H20  H  HOH1  0   0.477  -84.3482  -74.9285  17.8011
 VQJ  C03  C  C     0   0.529  -84.0625  -72.6502  16.1923
 VQJ  F27  F  F     0  -0.298  -80.8274  -70.1955   3.1952
 VQJ  N02  N  NH1   0  -0.372  -84.9321  -73.5715  16.6437
 VQJ  O34  O  O     0  -0.463  -83.0271  -72.3583  16.7621

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
 VQJ  F27  C26  single    1.334  0.020  1.334
 VQJ  C26  C25  aromatic  1.379  0.020  1.379
 VQJ  C26  C28  aromatic  1.385  0.020  1.385
 VQJ  C25  C24  aromatic  1.386  0.020  1.386
 VQJ  F29  C28  single    1.336  0.020  1.336
 VQJ  C28  C30  aromatic  1.378  0.020  1.378
 VQJ  C24  C23  aromatic  1.391  0.020  1.391
 VQJ  C30  C23  aromatic  1.394  0.020  1.394
 VQJ  C23  C22  single    1.497  0.020  1.497
 VQJ  C22  O31  double    1.221  0.020  1.221
 VQJ  C22  N21  single    1.344  0.020  1.344
 VQJ  C11  C12  aromatic  1.411  0.020  1.411
 VQJ  C11  N10  aromatic  1.307  0.020  1.307
 VQJ  N21  C20  single    1.446  0.020  1.446
 VQJ  C12  C13  aromatic  1.366  0.020  1.366
 VQJ  N10  C09  aromatic  1.355  0.020  1.355
 VQJ  C20  C19  single    1.492  0.020  1.492
 VQJ  C13  C14  aromatic  1.411  0.020  1.411
 VQJ  C09  C14  aromatic  1.416  0.020  1.416
 VQJ  C09  C08  aromatic  1.413  0.020  1.413
 VQJ  C19  N32  aromatic  1.351  0.020  1.351
 VQJ  C19  C18  aromatic  1.370  0.020  1.370
 VQJ  C14  C15  aromatic  1.413  0.020  1.413
 VQJ  C08  C07  aromatic  1.370  0.020  1.370
 VQJ  N32  N33  aromatic  1.287  0.020  1.287
 VQJ  C18  N17  aromatic  1.344  0.020  1.344
 VQJ  C15  C16  aromatic  1.366  0.020  1.366
 VQJ  C07  C16  aromatic  1.416  0.020  1.416
 VQJ  C07  C06  single    1.501  0.020  1.501
 VQJ  N33  N17  aromatic  1.322  0.020  1.322
 VQJ  N17  C05  single    1.453  0.020  1.453
 VQJ  C06  C05  single    1.534  0.020  1.534
 VQJ  C05  C04  single    1.526  0.020  1.526
 VQJ  C04  C03  single    1.515  0.020  1.515
 VQJ  C03  O34  double    1.217  0.020  1.217
 VQJ  C03  N02  single    1.345  0.020  1.345
 VQJ  N02  O01  single    1.361  0.020  1.361
 VQJ  C13  H1   single    0.930  0.020  1.080
 VQJ  C15  H2   single    0.930  0.020  1.080
 VQJ  C20  H3   single    0.970  0.020  1.090
 VQJ  C20  H4   single    0.970  0.020  1.090
 VQJ  C24  H5   single    0.930  0.020  1.080
 VQJ  C04  H6   single    0.970  0.020  1.090
 VQJ  C04  H7   single    0.970  0.020  1.090
 VQJ  C05  H8   single    0.970  0.020  1.090
 VQJ  C06  H9   single    0.970  0.020  1.090
 VQJ  C06  H10  single    0.970  0.020  1.090
 VQJ  C08  H11  single    0.930  0.020  1.080
 VQJ  C11  H12  single    0.930  0.020  1.080
 VQJ  C12  H13  single    0.930  0.020  1.080
 VQJ  C16  H14  single    0.930  0.020  1.080
 VQJ  C18  H15  single    0.930  0.020  1.080
 VQJ  C25  H16  single    0.930  0.020  1.080
 VQJ  C30  H17  single    0.930  0.020  1.080
 VQJ  N02  H18  single    0.860  0.020  1.020
 VQJ  N21  H19  single    0.860  0.020  1.020
 VQJ  O01  H20  single    0.850  0.020  0.980

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
 VQJ  H1   C13  C14  119.65  3.000
 VQJ  H1   C13  C12  121.18  3.000
 VQJ  C14  C13  C12  119.17  3.000
 VQJ  H2   C15  C16  120.48  3.000
 VQJ  H2   C15  C14  119.14  3.000
 VQJ  C16  C15  C14  120.38  3.000
 VQJ  H4   C20  H3   107.02  3.000
 VQJ  H4   C20  N21  109.15  3.000
 VQJ  H3   C20  N21  108.23  3.000
 VQJ  H4   C20  C19  109.25  3.000
 VQJ  H3   C20  C19  110.56  3.000
 VQJ  N21  C20  C19  112.47  3.000
 VQJ  O31  C22  N21  123.69  3.000
 VQJ  N21  C22  C23  115.78  3.000
 VQJ  O31  C22  C23  120.51  3.000
 VQJ  H5   C24  C25  119.21  3.000
 VQJ  H5   C24  C23  120.10  3.000
 VQJ  C25  C24  C23  120.69  3.000
 VQJ  F27  C26  C25  120.59  3.000
 VQJ  C25  C26  C28  120.35  3.000
 VQJ  F27  C26  C28  119.06  3.000
 VQJ  F29  C28  C30  120.48  3.000
 VQJ  C30  C28  C26  120.76  3.000
 VQJ  F29  C28  C26  118.76  3.000
 VQJ  H7   C04  H6   107.03  3.000
 VQJ  H7   C04  C05  110.37  3.000
 VQJ  H6   C04  C05  109.25  3.000
 VQJ  H7   C04  C03  111.78  3.000
 VQJ  H6   C04  C03  107.27  3.000
 VQJ  C05  C04  C03  110.99  3.000
 VQJ  H8   C05  N17  105.07  3.000
 VQJ  H8   C05  C06  109.55  3.000
 VQJ  N17  C05  C06  109.65  3.000
 VQJ  H8   C05  C04  109.18  3.000
 VQJ  C06  C05  C04  112.68  3.000
 VQJ  N17  C05  C04  110.43  3.000
 VQJ  H10  C06  H9   106.78  3.000
 VQJ  H10  C06  C07  110.06  3.000
 VQJ  H9   C06  C07  110.44  3.000
 VQJ  H10  C06  C05  108.18  3.000
 VQJ  H9   C06  C05  109.59  3.000
 VQJ  C07  C06  C05  111.63  3.000
 VQJ  C16  C07  C08  119.26  3.000
 VQJ  C16  C07  C06  119.62  3.000
 VQJ  C08  C07  C06  121.08  3.000
 VQJ  H11  C08  C09  118.10  3.000
 VQJ  H11  C08  C07  120.77  3.000
 VQJ  C09  C08  C07  121.13  3.000
 VQJ  N10  C09  C14  122.29  3.000
 VQJ  C14  C09  C08  119.11  3.000
 VQJ  N10  C09  C08  118.60  3.000
 VQJ  H12  C11  N10  116.57  3.000
 VQJ  H12  C11  C12  119.38  3.000
 VQJ  N10  C11  C12  124.04  3.000
 VQJ  H13  C12  C11  119.85  3.000
 VQJ  H13  C12  C13  121.56  3.000
 VQJ  C11  C12  C13  118.59  3.000
 VQJ  C09  C14  C15  119.09  3.000
 VQJ  C15  C14  C13  123.18  3.000
 VQJ  C09  C14  C13  117.73  3.000
 VQJ  H14  C16  C07  119.17  3.000
 VQJ  H14  C16  C15  119.79  3.000
 VQJ  C07  C16  C15  121.03  3.000
 VQJ  H15  C18  N17  123.40  3.000
 VQJ  H15  C18  C19  132.43  3.000
 VQJ  N17  C18  C19  104.17  3.000
 VQJ  N32  C19  C18  107.79  3.000
 VQJ  C18  C19  C20  129.07  3.000
 VQJ  N32  C19  C20  123.14  3.000
 VQJ  C30  C23  C24  119.57  3.000
 VQJ  C30  C23  C22  122.41  3.000
 VQJ  C24  C23  C22  118.00  3.000
 VQJ  H16  C25  C26  119.82  3.000
 VQJ  H16  C25  C24  120.93  3.000
 VQJ  C26  C25  C24  119.25  3.000
 VQJ  H17  C30  C23  121.90  3.000
 VQJ  H17  C30  C28  118.73  3.000
 VQJ  C23  C30  C28  119.35  3.000
 VQJ  C11  N10  C09  118.18  3.000
 VQJ  N33  N17  C18  110.78  3.000
 VQJ  N33  N17  C05  120.43  3.000
 VQJ  C18  N17  C05  128.47  3.000
 VQJ  H19  N21  C22  119.65  3.000
 VQJ  H19  N21  C20  116.98  3.000
 VQJ  C22  N21  C20  123.30  3.000
 VQJ  N33  N32  C19  109.21  3.000
 VQJ  N32  N33  N17  108.04  3.000
 VQJ  H20  O01  N02  106.20  3.000
 VQJ  O34  C03  N02  123.86  3.000
 VQJ  N02  C03  C04  113.51  3.000
 VQJ  O34  C03  C04  122.63  3.000
 VQJ  H18  N02  O01  114.80  3.000
 VQJ  H18  N02  C03  122.51  3.000
 VQJ  O01  N02  C03  119.88  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
 VQJ  CONST_01  N10  C11  C12  C13     0.00   0.0  0
 VQJ  CONST_02  N10  C09  C14  C13     0.00   0.0  0
 VQJ  CONST_03  C08  C09  C14  C13   180.00   0.0  0
 VQJ  CONST_04  C16  C15  C14  C13   180.00   0.0  0
 VQJ  CONST_05  C12  C13  C14  C15   180.00   0.0  0
 VQJ  CONST_06  N10  C09  C14  C15   180.00   0.0  0
 VQJ  CONST_07  C08  C09  C14  C15     0.00   0.0  0
 VQJ  CONST_08  C08  C07  C16  C15     0.00   0.0  0
 VQJ  CONST_09  C28  C26  C25  C24     0.00   0.0  0
 VQJ  CONST_10  C28  C30  C23  C24     0.00   0.0  0
 VQJ  CONST_11  C23  C24  C25  C26     0.00   0.0  0
 VQJ  CONST_12  C23  C30  C28  C26     0.00   0.0  0
 VQJ  CONST_13  N10  C09  C08  C07   180.00   0.0  0
 VQJ  CONST_14  C14  C09  C08  C07     0.00   0.0  0
 VQJ  CONST_15  C14  C15  C16  C07     0.00   0.0  0
 VQJ  CONST_16  C11  N10  C09  C08   180.00   0.0  0
 VQJ  CONST_17  C12  C11  N10  C09     0.00   0.0  0
 VQJ  CONST_18  C12  C13  C14  C09     0.00   0.0  0
 VQJ  CONST_19  C16  C15  C14  C09     0.00   0.0  0
 VQJ  CONST_20  C16  C07  C08  C09     0.00   0.0  0
 VQJ  CONST_21  C14  C13  C12  C11     0.00   0.0  0
 VQJ  CONST_22  C14  C09  N10  C11     0.00   0.0  0
 VQJ  CONST_23  N33  N32  C19  C18     0.00   0.0  0
 VQJ  CONST_24  N32  N33  N17  C18     0.00   0.0  0
 VQJ  CONST_25  N17  N33  N32  C19     0.00   0.0  0
 VQJ  CONST_26  N33  N17  C18  C19     0.00   0.0  0
 VQJ  CONST_27  C30  C28  C26  C25     0.00   0.0  0
 VQJ  CONST_28  C30  C23  C24  C25     0.00   0.0  0
 VQJ  CONST_29  N32  C19  C18  N17     0.00   0.0  0
 VQJ  CONST_30  C06  C07  C16  C15   180.00   0.0  0
 VQJ  CONST_31  N33  N32  C19  C20   180.00   0.0  0
 VQJ  CONST_32  N17  C18  C19  C20   180.00   0.0  0
 VQJ  CONST_33  C25  C24  C23  C22   180.00   0.0  0
 VQJ  CONST_34  C28  C30  C23  C22   180.00   0.0  0
 VQJ  CONST_35  F27  C26  C25  C24   180.00   0.0  0
 VQJ  CONST_36  C19  C18  N17  C05   180.00   0.0  0
 VQJ  CONST_37  N32  N33  N17  C05   180.00   0.0  0
 VQJ  CONST_38  C09  C08  C07  C06   180.00   0.0  0
 VQJ  CONST_39  F29  C28  C30  C23   180.00   0.0  0
 VQJ  CONST_40  F29  C28  C26  C25   180.00   0.0  0
 VQJ  CONST_41  F27  C26  C28  C30   180.00   0.0  0
 VQJ  CONST_42  H12  C11  C12  C13   180.00   0.0  0
 VQJ  CONST_43  H2   C15  C14  C13     0.00   0.0  0
 VQJ  CONST_44  H1   C13  C14  C15     0.00   0.0  0
 VQJ  CONST_45  H17  C30  C23  C24   180.00   0.0  0
 VQJ  CONST_46  H5   C24  C25  C26   180.00   0.0  0
 VQJ  CONST_47  H17  C30  C28  C26   180.00   0.0  0
 VQJ  CONST_48  H16  C25  C26  C28   180.00   0.0  0
 VQJ  CONST_49  H2   C15  C16  C07   180.00   0.0  0
 VQJ  CONST_50  H14  C16  C07  C08   180.00   0.0  0
 VQJ  CONST_51  H12  C11  N10  C09   180.00   0.0  0
 VQJ  CONST_52  H1   C13  C14  C09   180.00   0.0  0
 VQJ  CONST_53  H2   C15  C14  C09   180.00   0.0  0
 VQJ  CONST_54  H1   C13  C12  C11   180.00   0.0  0
 VQJ  CONST_55  H13  C12  C13  C14   180.00   0.0  0
 VQJ  CONST_56  H11  C08  C09  C14   180.00   0.0  0
 VQJ  CONST_57  H14  C16  C15  C14   180.00   0.0  0
 VQJ  CONST_58  H11  C08  C07  C16   180.00   0.0  0
 VQJ  CONST_59  H16  C25  C24  C23   180.00   0.0  0
 VQJ  CONST_60  H5   C24  C23  C30   180.00   0.0  0
 VQJ  CONST_61  H13  C12  C11  N10   180.00   0.0  0
 VQJ  CONST_62  H11  C08  C09  N10     0.00   0.0  0
 VQJ  CONST_63  H15  C18  C19  N32   180.00   0.0  0
 VQJ  CONST_64  H15  C18  N17  N33   180.00   0.0  0
 VQJ  CONST_65  C23  C22  N21  C20   180.00   0.0  0
 VQJ  CONST_66  H19  N21  C22  C23     0.00   0.0  0
 VQJ  CONST_67  O31  C22  N21  C20     0.00   0.0  0
 VQJ  CONST_68  O01  N02  C03  C04   180.00   0.0  0
 VQJ  CONST_69  O34  C03  N02  O01     0.00   0.0  0
 VQJ  CONST_70  H18  N02  C03  C04     0.00   0.0  0
 VQJ  CONST_71  H19  N21  C22  O31   180.00   0.0  0
 VQJ  CONST_72  H18  N02  C03  O34   180.00   0.0  0
 VQJ  Var_01    O31  C22  C23  C24   -32.68  30.0  2
 VQJ  Var_02    N21  C22  C23  C24   145.70  30.0  2
 VQJ  Var_03    C08  C07  C06  C05  -106.92  30.0  2
 VQJ  Var_04    C16  C07  C06  C05    70.66  30.0  2
 VQJ  Var_05    N21  C20  C19  C18  -120.18  30.0  1
 VQJ  Var_06    O31  C22  C23  C30   145.72  30.0  2
 VQJ  Var_07    N21  C22  C23  C30   -35.90  30.0  2
 VQJ  Var_08    N32  C19  C20  N21    59.19  30.0  2
 VQJ  Var_09    H9   C06  C07  C08    15.28  30.0  2
 VQJ  Var_10    H10  C06  C07  C08   132.94  30.0  2
 VQJ  Var_11    H9   C06  C07  C16  -167.14  30.0  2
 VQJ  Var_12    H10  C06  C07  C16   -49.48  30.0  2
 VQJ  Var_13    H3   C20  C19  C18   118.71  30.0  1
 VQJ  Var_14    H4   C20  C19  C18     1.19  30.0  1
 VQJ  Var_15    H3   C20  C19  N32   -61.93  30.0  1
 VQJ  Var_16    H4   C20  C19  N32  -179.45  30.0  1
 VQJ  Var_17    C19  C20  N21  C22  -108.58  30.0  3
 VQJ  Var_18    H19  N21  C20  C19    74.41  30.0  1
 VQJ  Var_19    O34  C03  C04  C05    47.20  30.0  3
 VQJ  Var_20    N02  C03  C04  C05  -131.98  30.0  3
 VQJ  Var_21    H3   C20  N21  C22    13.86  30.0  3
 VQJ  Var_22    H4   C20  N21  C22   130.00  30.0  3
 VQJ  Var_23    H6   C04  C03  N02   108.75  30.0  2
 VQJ  Var_24    H7   C04  C03  N02    -8.28  30.0  2
 VQJ  Var_25    H6   C04  C03  O34   -72.07  30.0  2
 VQJ  Var_26    H7   C04  C03  O34   170.90  30.0  2

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
 VQJ  chir_01  C05  N17  C06  C04  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
 VQJ  plan-1  C20  0.020
 VQJ  plan-1  C05  0.020
 VQJ  plan-1  C18  0.020
 VQJ  plan-1  C19  0.020
 VQJ  plan-1  N17  0.020
 VQJ  plan-1  N32  0.020
 VQJ  plan-1  N33  0.020
 VQJ  plan-1  H15  0.020
 VQJ  plan-2  C22  0.020
 VQJ  plan-2  C24  0.020
 VQJ  plan-2  C26  0.020
 VQJ  plan-2  C28  0.020
 VQJ  plan-2  C23  0.020
 VQJ  plan-2  C25  0.020
 VQJ  plan-2  C30  0.020
 VQJ  plan-2  F29  0.020
 VQJ  plan-2  H5   0.020
 VQJ  plan-2  H16  0.020
 VQJ  plan-2  H17  0.020
 VQJ  plan-2  F27  0.020
 VQJ  plan-3  C13  0.020
 VQJ  plan-3  C15  0.020
 VQJ  plan-3  C06  0.020
 VQJ  plan-3  C07  0.020
 VQJ  plan-3  C08  0.020
 VQJ  plan-3  C09  0.020
 VQJ  plan-3  C11  0.020
 VQJ  plan-3  C12  0.020
 VQJ  plan-3  C14  0.020
 VQJ  plan-3  C16  0.020
 VQJ  plan-3  N10  0.020
 VQJ  plan-3  H1   0.020
 VQJ  plan-3  H2   0.020
 VQJ  plan-3  H11  0.020
 VQJ  plan-3  H12  0.020
 VQJ  plan-3  H13  0.020
 VQJ  plan-3  H14  0.020
 VQJ  plan-4  C20  0.020
 VQJ  plan-4  C22  0.020
 VQJ  plan-4  C23  0.020
 VQJ  plan-4  N21  0.020
 VQJ  plan-4  O31  0.020
 VQJ  plan-4  H19  0.020
 VQJ  plan-5  C04  0.020
 VQJ  plan-5  O01  0.020
 VQJ  plan-5  H18  0.020
 VQJ  plan-5  C03  0.020
 VQJ  plan-5  N02  0.020
 VQJ  plan-5  O34  0.020

