# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 18:17:20 2022
#   Inital geometry file: a 140 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCN2[C@@H](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)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
 VLE  VLE  "1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one"
  ligand  59  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 OK
;

data_comp_VLE
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
 VLE  C1   C   CH2   0  -0.576   -9.2283   3.1728  12.1570
 VLE  C2   C   C     0   0.533   -8.1074   2.1620  12.2848
 VLE  C3   C   CH2   0  -0.334   -8.2754   2.2491  14.7836
 VLE  C7   C   CR66  0   0.269   -6.6017  -2.2049  18.2912
 VLE  C8   C   CR16  0  -0.421   -5.7209  -3.2556  18.5842
 VLE  C9   C   CR6   0   0.119   -5.3250  -4.1401  17.6141
 VLE  C10  C   CR6   0  -0.286   -5.8824  -4.0160  16.3366
 VLE  C11  C   CR6   0   0.483   -6.7579  -2.9915  15.9913
 VLE  C12  C   CH2   0  -0.218   -8.4128  -2.4533  14.2689
 VLE  C13  C   CH2   0  -0.446   -7.9784  -1.2250  13.5036
 VLE  C14  C   CH1   0  -0.162   -7.1157  -0.3615  14.4124
 VLE  C15  C   CH2   0  -0.306   -6.6000   0.9107  13.7429
 VLE  C16  C   CR6   0   0.033   -4.4006  -5.2459  17.9510
 VLE  C19  C   CR16  0  -0.293   -2.6783  -7.4021  18.6897
 VLE  C20  C   CR56  0   0.237   -4.0609  -7.4708  18.9708
 VLE  C21  C   CR56  0  -0.081   -4.9115  -6.3943  18.6002
 VLE  C22  C   CR15  0  -0.054   -6.1748  -6.8006  19.0179
 VLE  C24  C   CR16  0   0.049   -7.8988  -0.5341  19.0615
 VLE  CL   CL  CL    0  -0.102   -5.5003  -5.2072  15.1430
 VLE  C6   C   CR66  0  -0.154   -7.0367  -1.9702  16.9508
 VLE  O1   O   O2    0  -0.456   -7.2537  -3.1170  14.7593
 VLE  N1   N   NT    0  -0.475   -7.8526  -0.0289  15.6234
 VLE  C4   C   CH2   0  -0.303   -8.8517   1.0259  15.4750
 VLE  N    N   NT    0  -0.448   -7.6601   1.8676  13.5307
 VLE  O    O   O     0  -0.492   -7.5906   1.6755  11.2883
 VLE  C    C   CH3   0  -0.665   -8.7185   4.6042  12.3277
 VLE  N4   N   N     0  -0.466   -7.0334  -1.4639  19.3430
 VLE  N5   N   N     0  -0.482   -8.2465  -0.1090  17.8530
 VLE  C5   C   CR6   0   0.543   -7.7304  -0.7003  16.7866
 VLE  N2   N   NR15  0  -0.403   -5.9942  -8.0039  19.5697
 VLE  N3   N   N     0  -0.311   -4.7483  -8.4503  19.5659
 VLE  C18  C   CR16  0  -0.295   -2.2149  -6.2817  18.0626
 VLE  C17  C   CR6   0   0.026   -3.0554  -5.1907  17.6822
 VLE  C23  C   CH3   0  -0.736   -2.4325  -3.9936  17.0216
 VLE  H1   H   HCH2  0   0.256  -10.0400   2.9723  12.8575
 VLE  H2   H   HCH2  0   0.266   -9.6454   3.0527  11.1577
 VLE  H3   H   HCH2  0   0.259   -7.5203   2.7177  15.4215
 VLE  H4   H   HCH2  0   0.280   -9.0689   2.9761  14.6381
 VLE  H5   H   HCR6  0   0.257   -5.3764  -3.3660  19.6037
 VLE  H6   H   HCH2  0   0.249   -9.1113  -2.2213  15.0772
 VLE  H7   H   HCH2  0   0.274   -8.9066  -3.1701  13.6132
 VLE  H8   H   HCH2  0   0.259   -7.4088  -1.5167  12.6188
 VLE  H9   H   HCH2  0   0.255   -8.8600  -0.6827  13.1545
 VLE  H10  H   HCH1  0   0.295   -6.2176  -0.9095  14.7008
 VLE  H11  H   HCH2  0   0.279   -6.1281   0.6506  12.7991
 VLE  H12  H   HCH2  0   0.266   -5.8396   1.3652  14.3846
 VLE  H13  H   HCR6  0   0.256   -2.0121  -8.2107  18.9608
 VLE  H14  H   HCR5  0   0.293   -7.1442  -6.3332  18.9651
 VLE  H15  H   HCR6  0   0.250   -8.3579  -0.0122  19.8957
 VLE  H16  H   HCH2  0   0.292   -9.2268   1.3015  16.4541
 VLE  H17  H   HCH2  0   0.254   -9.6936   0.6453  14.8869
 VLE  H18  H   HCH3  0   0.244   -9.5255   5.3144  12.1521
 VLE  H19  H   HCH3  0   0.234   -8.3292   4.7876  13.3295
 VLE  H20  H   HCH3  0   0.235   -7.9231   4.8220  11.6150
 VLE  H21  H   HNR5  0   0.429   -6.7185  -8.5791  19.9749
 VLE  H22  H   HCR6  0   0.250   -1.1582  -6.2061  17.8354
 VLE  H23  H   HCH3  0   0.249   -2.2290  -3.2050  17.7493
 VLE  H24  H   HCH3  0   0.248   -1.4846  -4.2543  16.5527
 VLE  H25  H   HCH3  0   0.244   -3.0746  -3.5629  16.2539

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
 VLE  O    C2   double    1.223  0.020  1.223
 VLE  C    C1   single    1.529  0.020  1.529
 VLE  C1   C2   single    1.515  0.020  1.515
 VLE  C2   N    single    1.356  0.020  1.356
 VLE  C13  C12  single    1.511  0.020  1.511
 VLE  C13  C14  single    1.522  0.020  1.522
 VLE  N    C15  single    1.444  0.020  1.444
 VLE  N    C3   single    1.447  0.020  1.447
 VLE  C15  C14  single    1.527  0.020  1.527
 VLE  C12  O1   single    1.423  0.020  1.423
 VLE  C14  N1   single    1.456  0.020  1.456
 VLE  O1   C11  single    1.334  0.020  1.334
 VLE  C3   C4   single    1.519  0.020  1.519
 VLE  CL   C10  single    1.729  0.020  1.729
 VLE  C4   N1   single    1.460  0.020  1.460
 VLE  N1   C5   single    1.349  0.020  1.349
 VLE  C11  C10  aromatic  1.391  0.020  1.391
 VLE  C11  C6   aromatic  1.429  0.020  1.429
 VLE  C10  C9   aromatic  1.399  0.020  1.399
 VLE  C5   C6   aromatic  1.456  0.020  1.456
 VLE  C5   N5   aromatic  1.324  0.020  1.324
 VLE  C6   C7   aromatic  1.429  0.020  1.429
 VLE  C23  C17  single    1.502  0.020  1.502
 VLE  C9   C16  single    1.480  0.020  1.480
 VLE  C9   C8   aromatic  1.371  0.020  1.371
 VLE  C17  C16  aromatic  1.373  0.020  1.373
 VLE  C17  C18  aromatic  1.429  0.020  1.429
 VLE  C16  C21  aromatic  1.415  0.020  1.415
 VLE  N5   C24  aromatic  1.327  0.020  1.327
 VLE  C18  C19  aromatic  1.365  0.020  1.365
 VLE  C7   C8   aromatic  1.402  0.020  1.402
 VLE  C7   N4   aromatic  1.357  0.020  1.357
 VLE  C21  C20  aromatic  1.421  0.020  1.421
 VLE  C21  C22  aromatic  1.391  0.020  1.391
 VLE  C19  C20  aromatic  1.413  0.020  1.413
 VLE  C20  N3   aromatic  1.336  0.020  1.336
 VLE  C22  N2   aromatic  1.336  0.020  1.336
 VLE  N3   N2   aromatic  1.323  0.020  1.323
 VLE  C24  N4   aromatic  1.301  0.020  1.301
 VLE  C1   H1   single    0.970  0.020  1.090
 VLE  C1   H2   single    0.970  0.020  1.090
 VLE  C3   H3   single    0.970  0.020  1.090
 VLE  C3   H4   single    0.970  0.020  1.090
 VLE  C8   H5   single    0.930  0.020  1.080
 VLE  C12  H6   single    0.970  0.020  1.090
 VLE  C12  H7   single    0.970  0.020  1.090
 VLE  C13  H8   single    0.970  0.020  1.090
 VLE  C13  H9   single    0.970  0.020  1.090
 VLE  C14  H10  single    0.970  0.020  1.090
 VLE  C15  H11  single    0.970  0.020  1.090
 VLE  C15  H12  single    0.970  0.020  1.090
 VLE  C19  H13  single    0.930  0.020  1.080
 VLE  C22  H14  single    0.930  0.020  1.080
 VLE  C24  H15  single    0.930  0.020  1.080
 VLE  C4   H16  single    0.970  0.020  1.090
 VLE  C4   H17  single    0.970  0.020  1.090
 VLE  C    H18  single    0.970  0.020  1.090
 VLE  C    H19  single    0.970  0.020  1.090
 VLE  C    H20  single    0.970  0.020  1.090
 VLE  N2   H21  single    0.860  0.020  1.020
 VLE  C18  H22  single    0.930  0.020  1.080
 VLE  C23  H23  single    0.970  0.020  1.090
 VLE  C23  H24  single    0.970  0.020  1.090
 VLE  C23  H25  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
 VLE  H2   C1   H1   106.50  3.000
 VLE  H2   C1   C    109.46  3.000
 VLE  H1   C1   C    110.39  3.000
 VLE  H2   C1   C2   106.69  3.000
 VLE  H1   C1   C2   111.95  3.000
 VLE  C    C1   C2   111.62  3.000
 VLE  O    C2   N    121.51  3.000
 VLE  N    C2   C1   117.81  3.000
 VLE  O    C2   C1   120.61  3.000
 VLE  H4   C3   H3   107.20  3.000
 VLE  H4   C3   N    111.79  3.000
 VLE  H3   C3   N    108.92  3.000
 VLE  H4   C3   C4   108.84  3.000
 VLE  H3   C3   C4   109.97  3.000
 VLE  N    C3   C4   110.07  3.000
 VLE  N4   C7   C6   122.73  3.000
 VLE  N4   C7   C8   116.55  3.000
 VLE  C6   C7   C8   120.70  3.000
 VLE  H5   C8   C9   120.60  3.000
 VLE  H5   C8   C7   118.26  3.000
 VLE  C9   C8   C7   121.13  3.000
 VLE  C16  C9   C10  121.52  3.000
 VLE  C16  C9   C8   120.08  3.000
 VLE  C10  C9   C8   118.28  3.000
 VLE  CL   C10  C11  118.36  3.000
 VLE  C11  C10  C9   122.86  3.000
 VLE  CL   C10  C9   118.76  3.000
 VLE  O1   C11  C6   127.95  3.000
 VLE  C6   C11  C10  118.85  3.000
 VLE  O1   C11  C10  113.20  3.000
 VLE  H7   C12  H6   107.16  3.000
 VLE  H7   C12  O1   105.65  3.000
 VLE  H6   C12  O1   111.38  3.000
 VLE  H7   C12  C13  111.11  3.000
 VLE  H6   C12  C13  112.69  3.000
 VLE  O1   C12  C13  108.64  3.000
 VLE  H9   C13  H8   107.14  3.000
 VLE  H9   C13  C14  111.51  3.000
 VLE  H8   C13  C14  109.86  3.000
 VLE  H9   C13  C12  109.48  3.000
 VLE  H8   C13  C12  110.07  3.000
 VLE  C14  C13  C12  108.77  3.000
 VLE  H10  C14  N1   108.15  3.000
 VLE  H10  C14  C15  104.85  3.000
 VLE  N1   C14  C15  110.20  3.000
 VLE  H10  C14  C13  109.85  3.000
 VLE  N1   C14  C13  109.84  3.000
 VLE  C15  C14  C13  113.72  3.000
 VLE  H12  C15  H11  107.88  3.000
 VLE  H12  C15  N    108.74  3.000
 VLE  H11  C15  N    110.48  3.000
 VLE  H12  C15  C14  108.89  3.000
 VLE  H11  C15  C14  109.15  3.000
 VLE  N    C15  C14  111.62  3.000
 VLE  C17  C16  C21  118.45  3.000
 VLE  C21  C16  C9   119.03  3.000
 VLE  C17  C16  C9   122.50  3.000
 VLE  H13  C19  C18  121.29  3.000
 VLE  H13  C19  C20  121.08  3.000
 VLE  C18  C19  C20  117.62  3.000
 VLE  N3   C20  C21  111.31  3.000
 VLE  N3   C20  C19  128.88  3.000
 VLE  C21  C20  C19  119.80  3.000
 VLE  C22  C21  C20  104.12  3.000
 VLE  C22  C21  C16  134.65  3.000
 VLE  C20  C21  C16  121.23  3.000
 VLE  H14  C22  N2   122.18  3.000
 VLE  H14  C22  C21  132.49  3.000
 VLE  N2   C22  C21  105.33  3.000
 VLE  H15  C24  N5   115.77  3.000
 VLE  H15  C24  N4   117.29  3.000
 VLE  N5   C24  N4   126.88  3.000
 VLE  C5   C6   C11  129.83  3.000
 VLE  C5   C6   C7   113.21  3.000
 VLE  C11  C6   C7   116.95  3.000
 VLE  C12  O1   C11  125.25  3.000
 VLE  C5   N1   C4   120.61  3.000
 VLE  C5   N1   C14  123.91  3.000
 VLE  C4   N1   C14  115.25  3.000
 VLE  H17  C4   H16  107.90  3.000
 VLE  H17  C4   N1   109.24  3.000
 VLE  H16  C4   N1   109.18  3.000
 VLE  H17  C4   C3   109.09  3.000
 VLE  H16  C4   C3   109.74  3.000
 VLE  N1   C4   C3   111.61  3.000
 VLE  C15  N    C3   111.08  3.000
 VLE  C3   N    C2   126.72  3.000
 VLE  C15  N    C2   121.40  3.000
 VLE  H20  C    H19  107.86  3.000
 VLE  H20  C    H18  107.75  3.000
 VLE  H19  C    H18  107.63  3.000
 VLE  H20  C    C1   110.94  3.000
 VLE  H19  C    C1   112.28  3.000
 VLE  H18  C    C1   110.20  3.000
 VLE  C24  N4   C7   115.72  3.000
 VLE  C5   N5   C24  119.22  3.000
 VLE  N5   C5   N1   115.92  3.000
 VLE  N5   C5   C6   118.97  3.000
 VLE  N1   C5   C6   125.06  3.000
 VLE  H21  N2   N3   118.96  3.000
 VLE  H21  N2   C22  125.58  3.000
 VLE  N3   N2   C22  115.46  3.000
 VLE  N2   N3   C20  103.79  3.000
 VLE  H22  C18  C17  117.69  3.000
 VLE  H22  C18  C19  118.99  3.000
 VLE  C17  C18  C19  123.32  3.000
 VLE  C23  C17  C18  118.79  3.000
 VLE  C18  C17  C16  119.58  3.000
 VLE  C23  C17  C16  121.62  3.000
 VLE  H25  C23  H24  107.71  3.000
 VLE  H25  C23  H23  107.09  3.000
 VLE  H24  C23  H23  107.31  3.000
 VLE  H25  C23  C17  112.36  3.000
 VLE  H24  C23  C17  111.06  3.000
 VLE  H23  C23  C17  111.08  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
 VLE  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 VLE  CONST_02  C16  C9   C8   C7    180.00   0.0  0
 VLE  CONST_03  N5   C24  N4   C7      0.00   0.0  0
 VLE  CONST_04  C11  C10  C9   C8      0.00   0.0  0
 VLE  CONST_07  C24  N4   C7   C8    180.00   0.0  0
 VLE  CONST_08  C18  C17  C16  C9    180.00   0.0  0
 VLE  CONST_09  C20  C21  C16  C9    180.00   0.0  0
 VLE  CONST_10  C22  C21  C16  C9      0.00   0.0  0
 VLE  CONST_11  C6   C7   C8   C9      0.00   0.0  0
 VLE  CONST_12  N4   C7   C8   C9    180.00   0.0  0
 VLE  CONST_15  C16  C9   C10  C11   180.00   0.0  0
 VLE  CONST_16  C19  C18  C17  C16     0.00   0.0  0
 VLE  CONST_17  C19  C20  C21  C16     0.00   0.0  0
 VLE  CONST_18  N3   C20  C21  C16   180.00   0.0  0
 VLE  CONST_19  N2   C22  C21  C16   180.00   0.0  0
 VLE  CONST_20  C22  C21  C20  C19   180.00   0.0  0
 VLE  CONST_21  N2   N3   C20  C19   180.00   0.0  0
 VLE  CONST_22  C17  C16  C21  C20     0.00   0.0  0
 VLE  CONST_23  N2   C22  C21  C20     0.00   0.0  0
 VLE  CONST_24  C17  C18  C19  C20     0.00   0.0  0
 VLE  CONST_25  C22  N2   N3   C20     0.00   0.0  0
 VLE  CONST_26  C18  C17  C16  C21     0.00   0.0  0
 VLE  CONST_27  C18  C19  C20  C21     0.00   0.0  0
 VLE  CONST_28  N2   N3   C20  C21     0.00   0.0  0
 VLE  CONST_29  N3   N2   C22  C21     0.00   0.0  0
 VLE  CONST_30  C17  C16  C21  C22   180.00   0.0  0
 VLE  CONST_31  N3   C20  C21  C22     0.00   0.0  0
 VLE  CONST_32  C6   C7   N4   C24     0.00   0.0  0
 VLE  CONST_33  C5   N5   C24  N4      0.00   0.0  0
 VLE  CONST_34  C18  C19  C20  N3    180.00   0.0  0
 VLE  CONST_35  CL   C10  C9   C8    180.00   0.0  0
 VLE  CONST_36  C23  C17  C16  C9      0.00   0.0  0
 VLE  CONST_37  CL   C10  C9   C16     0.00   0.0  0
 VLE  CONST_38  C23  C17  C18  C19   180.00   0.0  0
 VLE  CONST_39  C23  C17  C16  C21   180.00   0.0  0
 VLE  CONST_40  H15  C24  N4   C7    180.00   0.0  0
 VLE  CONST_41  H5   C8   C9   C10   180.00   0.0  0
 VLE  CONST_42  H5   C8   C9   C16     0.00   0.0  0
 VLE  CONST_43  H22  C18  C17  C16   180.00   0.0  0
 VLE  CONST_44  H14  C22  C21  C16     0.00   0.0  0
 VLE  CONST_45  H14  C22  C21  C20   180.00   0.0  0
 VLE  CONST_46  H22  C18  C19  C20   180.00   0.0  0
 VLE  CONST_47  H21  N2   N3   C20   180.00   0.0  0
 VLE  CONST_48  H13  C19  C20  C21   180.00   0.0  0
 VLE  CONST_49  H21  N2   C22  C21   180.00   0.0  0
 VLE  CONST_50  H5   C8   C7   C6    180.00   0.0  0
 VLE  CONST_51  H5   C8   C7   N4      0.00   0.0  0
 VLE  CONST_52  H15  C24  N5   C5    180.00   0.0  0
 VLE  CONST_53  H13  C19  C20  N3      0.00   0.0  0
 VLE  CONST_54  H14  C22  N2   N3    180.00   0.0  0
 VLE  CONST_55  H13  C19  C18  C17   180.00   0.0  0
 VLE  CONST_56  C15  N    C2   C1    180.00   0.0  0
 VLE  CONST_57  C3   N    C2   C1      0.00   0.0  0
 VLE  CONST_58  O    C2   N    C3    180.00   0.0  0
 VLE  CONST_59  O    C2   N    C15     0.00   0.0  0
 VLE  Var_01    C14  C15  N    C3     59.81  30.0  1
 VLE  Var_02    C4   C3   N    C15   -59.44  30.0  1
 VLE  Var_03    N    C3   C4   N1     53.47  30.0  1
 VLE  Var_04    C14  C15  N    C2   -110.68  30.0  1
 VLE  Var_05    C4   C3   N    C2    110.43  30.0  1
 VLE  Var_06    H11  C15  N    C3   -178.54  30.0  1
 VLE  Var_07    H12  C15  N    C3    -60.33  30.0  1
 VLE  Var_08    H3   C3   N    C15    61.19  30.0  1
 VLE  Var_09    H4   C3   N    C15   179.47  30.0  1
 VLE  Var_10    H3   C3   C4   N1    -66.54  30.0  1
 VLE  Var_11    H4   C3   C4   N1    176.31  30.0  1
 VLE  Var_12    H16  C4   C3   N     174.64  30.0  1
 VLE  Var_13    H17  C4   C3   N     -67.34  30.0  1
 VLE  Var_14    H11  C15  N    C2     10.97  30.0  1
 VLE  Var_15    H12  C15  N    C2    129.18  30.0  1
 VLE  Var_16    H3   C3   N    C2   -128.94  30.0  1
 VLE  Var_17    H4   C3   N    C2    -10.66  30.0  1
 VLE  Var_18    H23  C23  C17  C16    82.24  30.0  2
 VLE  Var_19    H24  C23  C17  C16  -158.42  30.0  2
 VLE  Var_20    H25  C23  C17  C16   -37.70  30.0  2
 VLE  Var_21    H23  C23  C17  C18   -96.40  30.0  2
 VLE  Var_22    H24  C23  C17  C18    22.94  30.0  2
 VLE  Var_23    H25  C23  C17  C18   143.66  30.0  2
 VLE  Var_24    C    C1   C2   N      77.27  30.0  2
 VLE  Var_25    H1   C1   C2   N     -47.06  30.0  2
 VLE  Var_26    H2   C1   C2   N    -163.19  30.0  2
 VLE  Var_27    C    C1   C2   O     -99.70  30.0  2
 VLE  Var_28    H18  C    C1   C2    175.44  30.0  3
 VLE  Var_29    H19  C    C1   C2    -64.59  30.0  3
 VLE  Var_30    H20  C    C1   C2     56.19  30.0  3
 VLE  Var_31    H1   C1   C2   O     135.97  30.0  2
 VLE  Var_32    H2   C1   C2   O      19.84  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
 VLE  chir_01  C14  C13  C15  N1  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
 VLE  plan-1  C9   0.020
 VLE  plan-1  C16  0.020
 VLE  plan-1  C19  0.020
 VLE  plan-1  C20  0.020
 VLE  plan-1  C21  0.020
 VLE  plan-1  C22  0.020
 VLE  plan-1  N2   0.020
 VLE  plan-1  N3   0.020
 VLE  plan-1  C18  0.020
 VLE  plan-1  C17  0.020
 VLE  plan-1  C23  0.020
 VLE  plan-1  H13  0.020
 VLE  plan-1  H14  0.020
 VLE  plan-1  H21  0.020
 VLE  plan-1  H22  0.020
 VLE  plan-2  C7   0.020
 VLE  plan-2  C8   0.020
 VLE  plan-2  C9   0.020
 VLE  plan-2  C10  0.020
 VLE  plan-2  C11  0.020
 VLE  plan-2  C16  0.020
 VLE  plan-2  C24  0.020
 VLE  plan-2  CL   0.020
 VLE  plan-2  C6   0.020
 VLE  plan-2  O1   0.020
 VLE  plan-2  N1   0.020
 VLE  plan-2  N4   0.020
 VLE  plan-2  N5   0.020
 VLE  plan-2  C5   0.020
 VLE  plan-2  H5   0.020
 VLE  plan-2  H15  0.020
 VLE  plan-3  C1   0.020
 VLE  plan-3  C2   0.020
 VLE  plan-3  C3   0.020
 VLE  plan-3  C15  0.020
 VLE  plan-3  N    0.020
 VLE  plan-3  O    0.020

