# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 08:48:00 2022
#   Inital geometry file: a 135 line input string
#   Ligand name: (3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1COC[C@H]1N2CC[C@H]([C@H](F)C2)c3cc4nc(Nc5cnn([C@@H]6CC6(F)F)c5Cl)ncc4cc3Cl
#
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
 L80  L80  "(3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol"
  ligand  59  36  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_L80
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
 L80  F2   F   F     0  -0.374   5.3320   -7.7866  17.1978
 L80  C15  C   CH1   0   0.244   5.0095   -7.1948  15.9783
 L80  C16  C   CH2   0  -0.354   5.2058   -8.2199  14.8766
 L80  N5   N   NT    0  -0.467   4.8432   -7.6418  13.5915
 L80  C17  C   CH1   0  -0.162   4.8131   -8.6522  12.5521
 L80  C20  C   CH1   0  -0.031   3.5893   -9.5689  12.6989
 L80  O1   O   OH1   0  -0.677   2.4510   -8.8003  12.9997
 L80  C19  C   CH2   0  -0.160   3.4955  -10.1509  11.3030
 L80  O    O   O2    0  -0.494   3.9824   -9.1573  10.4125
 L80  C18  C   CH2   0  -0.138   4.5802   -8.1042  11.1414
 L80  C21  C   CH2   0  -0.288   5.7023   -6.5034  13.2883
 L80  C22  C   CH2   0  -0.427   5.5717   -5.4301  14.3562
 L80  C14  C   CH1   0  -0.419   5.8973   -5.9895  15.7475
 L80  C13  C   CR6   0   0.275   5.7914   -4.9187  16.8026
 L80  C    C   CR6   0  -0.137   6.8944   -4.0722  17.0885
 L80  CL   CL  CL    0  -0.122   8.3966   -4.2908  16.2465
 L80  C12  C   CR16  0  -0.431   4.6178   -4.6993  17.4855
 L80  C11  C   CR66  0   0.355   4.4993   -3.6817  18.4505
 L80  C2   C   CR66  0  -0.045   5.6145   -2.8635  18.7068
 L80  C1   C   CR16  0  -0.233   6.8167   -3.0670  18.0133
 L80  N4   N   N     0  -0.503   3.3347   -3.5093  19.1121
 L80  C4   C   CR6   0   0.580   3.2918   -2.5485  19.9983
 L80  N    N   N     0  -0.448   4.3035   -1.6905  20.3130
 L80  C3   C   CR16  0  -0.021   5.4248   -1.8542  19.6810
 L80  N1   N   NH1   0  -0.764   2.1585   -2.3295  20.7098
 L80  C5   C   CR5   0   0.157   0.9878   -3.0620  20.6669
 L80  C10  C   CR15  0  -0.054   0.6197   -4.2040  19.9212
 L80  N3   N   N     0  -0.256  -0.6075   -4.5891  20.2115
 L80  N2   N   NR5   0  -0.308  -1.0632   -3.7323  21.1151
 L80  C6   C   CR5   0   0.247  -0.1347   -2.7975  21.4189
 L80  CL1  CL  CL    0  -0.064  -0.4145   -1.5722  22.5591
 L80  C7   C   CH1   0  -0.212  -2.3427   -3.8782  21.7160
 L80  C9   C   CH2   0  -0.600  -3.4978   -4.3320  20.8331
 L80  C8   C   CT    0   0.733  -3.4259   -2.9500  21.3113
 L80  F    F   F     0  -0.306  -3.1377   -1.9690  20.4450
 L80  F1   F   F     0  -0.305  -4.2807   -2.4943  22.2378
 L80  H3   H   HCH1  0   0.218   3.9532   -6.9146  16.0135
 L80  H13  H   HCH2  0   0.270   4.5713   -9.0820  15.0882
 L80  H12  H   HCH2  0   0.227   6.2500   -8.5730  14.8813
 L80  H4   H   HCH1  0   0.242   5.7274   -9.2672  12.5536
 L80  H5   H   HCH1  0   0.237   3.7419  -10.3628  13.4404
 L80  H18  H   HOH1  0   0.438   2.7782   -8.0015  13.4426
 L80  H17  H   HCH2  0   0.228   2.4698  -10.4235  11.0403
 L80  H16  H   HCH2  0   0.209   4.1117  -11.0542  11.2334
 L80  H15  H   HCH2  0   0.233   5.5086   -7.8081  10.6486
 L80  H14  H   HCH2  0   0.204   3.9201   -7.2276  11.1716
 L80  H20  H   HCH2  0   0.213   6.7564   -6.8126  13.2026
 L80  H19  H   HCH2  0   0.261   5.4141   -6.0739  12.3291
 L80  H22  H   HCH2  0   0.258   6.2446   -4.6055  14.1176
 L80  H21  H   HCH2  0   0.243   4.5547   -5.0287  14.3540
 L80  H2   H   HCH1  0   0.262   6.9271   -6.3604  15.7229
 L80  H11  H   HCR6  0   0.262   3.7438   -5.3081  17.2955
 L80  H6   H   HCR6  0   0.287   7.6690   -2.4306  18.2166
 L80  H7   H   HCR6  0   0.286   6.2392   -1.1776  19.9248
 L80  H1   H   HNH1  0   0.409   2.2065   -1.5644  21.3661
 L80  H10  H   HCR5  0   0.285   1.2069   -4.7393  19.1966
 L80  H    H   HCH1  0   0.326  -2.3353   -4.2381  22.7402
 L80  H8   H   HCH2  0   0.304  -3.2853   -4.5175  19.7881
 L80  H9   H   HCH2  0   0.309  -4.2073   -5.0096  21.2892

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
 L80  O    C18  single    1.413  0.020  1.413
 L80  O    C19  single    1.420  0.020  1.420
 L80  C18  C17  single    1.531  0.020  1.531
 L80  C19  C20  single    1.515  0.020  1.515
 L80  C17  C20  single    1.536  0.020  1.536
 L80  C17  N5   single    1.450  0.020  1.450
 L80  C20  O1   single    1.406  0.020  1.406
 L80  C21  N5   single    1.458  0.020  1.458
 L80  C21  C22  single    1.520  0.020  1.520
 L80  N5   C16  single    1.455  0.020  1.455
 L80  C22  C14  single    1.534  0.020  1.534
 L80  C16  C15  single    1.518  0.020  1.518
 L80  C14  C15  single    1.515  0.020  1.515
 L80  C14  C13  single    1.507  0.020  1.507
 L80  C15  F2   single    1.393  0.020  1.393
 L80  CL   C    single    1.736  0.020  1.736
 L80  C13  C    aromatic  1.420  0.020  1.420
 L80  C13  C12  aromatic  1.375  0.020  1.375
 L80  C    C1   aromatic  1.368  0.020  1.368
 L80  C12  C11  aromatic  1.407  0.020  1.407
 L80  C1   C2   aromatic  1.403  0.020  1.403
 L80  C11  C2   aromatic  1.407  0.020  1.407
 L80  C11  N4   aromatic  1.351  0.020  1.351
 L80  C2   C3   aromatic  1.416  0.020  1.416
 L80  N4   C4   aromatic  1.308  0.020  1.308
 L80  C10  N3   aromatic  1.319  0.020  1.319
 L80  C10  C5   aromatic  1.413  0.020  1.413
 L80  C3   N    aromatic  1.298  0.020  1.298
 L80  N3   N2   aromatic  1.326  0.020  1.326
 L80  C4   N    aromatic  1.363  0.020  1.363
 L80  C4   N1   single    1.356  0.020  1.356
 L80  C5   N1   single    1.382  0.020  1.382
 L80  C5   C6   aromatic  1.377  0.020  1.377
 L80  C9   C7   single    1.523  0.020  1.523
 L80  C9   C8   single    1.464  0.020  1.464
 L80  N2   C6   aromatic  1.352  0.020  1.352
 L80  N2   C7   single    1.421  0.020  1.421
 L80  C6   CL1  single    1.697  0.020  1.697
 L80  F    C8   single    1.340  0.020  1.340
 L80  C7   C8   single    1.483  0.020  1.483
 L80  C8   F1   single    1.340  0.020  1.340
 L80  C15  H3   single    0.970  0.020  1.090
 L80  C16  H13  single    0.970  0.020  1.090
 L80  C16  H12  single    0.970  0.020  1.090
 L80  C17  H4   single    0.970  0.020  1.090
 L80  C20  H5   single    0.970  0.020  1.090
 L80  O1   H18  single    0.850  0.020  0.980
 L80  C19  H17  single    0.970  0.020  1.090
 L80  C19  H16  single    0.970  0.020  1.090
 L80  C18  H15  single    0.970  0.020  1.090
 L80  C18  H14  single    0.970  0.020  1.090
 L80  C21  H20  single    0.970  0.020  1.090
 L80  C21  H19  single    0.970  0.020  1.090
 L80  C22  H22  single    0.970  0.020  1.090
 L80  C22  H21  single    0.970  0.020  1.090
 L80  C14  H2   single    0.970  0.020  1.090
 L80  C12  H11  single    0.930  0.020  1.080
 L80  C1   H6   single    0.930  0.020  1.080
 L80  C3   H7   single    0.930  0.020  1.080
 L80  N1   H1   single    0.860  0.020  1.020
 L80  C10  H10  single    0.930  0.020  1.080
 L80  C7   H    single    0.970  0.020  1.090
 L80  C9   H8   single    0.970  0.020  1.090
 L80  C9   H9   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
 L80  H3   C15  C14  111.54  3.000
 L80  H3   C15  C16  108.75  3.000
 L80  C14  C15  C16  110.56  3.000
 L80  H3   C15  F2   107.71  3.000
 L80  C14  C15  F2   109.61  3.000
 L80  C16  C15  F2   108.57  3.000
 L80  H12  C16  H13  107.28  3.000
 L80  H12  C16  N5   111.53  3.000
 L80  H13  C16  N5   109.89  3.000
 L80  H12  C16  C15  109.63  3.000
 L80  H13  C16  C15  108.52  3.000
 L80  N5   C16  C15  109.91  3.000
 L80  C21  N5   C17  114.03  3.000
 L80  C21  N5   C16  110.30  3.000
 L80  C17  N5   C16  111.19  3.000
 L80  H4   C17  C18  109.10  3.000
 L80  H4   C17  C20  109.14  3.000
 L80  C18  C17  C20  100.39  3.000
 L80  H4   C17  N5   111.77  3.000
 L80  C20  C17  N5   111.34  3.000
 L80  C18  C17  N5   114.47  3.000
 L80  H5   C20  C19  110.69  3.000
 L80  H5   C20  O1   111.32  3.000
 L80  C19  C20  O1   110.91  3.000
 L80  H5   C20  C17  112.68  3.000
 L80  O1   C20  C17  109.83  3.000
 L80  C19  C20  C17  100.98  3.000
 L80  H18  O1   C20  105.95  3.000
 L80  H16  C19  H17  107.86  3.000
 L80  H16  C19  O    110.13  3.000
 L80  H17  C19  O    110.21  3.000
 L80  H16  C19  C20  109.90  3.000
 L80  H17  C19  C20  112.04  3.000
 L80  O    C19  C20  106.72  3.000
 L80  C18  O    C19  110.05  3.000
 L80  H14  C18  H15  107.89  3.000
 L80  H14  C18  O    110.79  3.000
 L80  H15  C18  O    109.20  3.000
 L80  H14  C18  C17  110.60  3.000
 L80  H15  C18  C17  112.55  3.000
 L80  O    C18  C17  105.83  3.000
 L80  H19  C21  H20  107.17  3.000
 L80  H19  C21  C22  108.51  3.000
 L80  H20  C21  C22  109.58  3.000
 L80  H19  C21  N5   109.57  3.000
 L80  H20  C21  N5   111.15  3.000
 L80  C22  C21  N5   110.77  3.000
 L80  H21  C22  H22  107.21  3.000
 L80  H21  C22  C14  109.45  3.000
 L80  H22  C22  C14  110.06  3.000
 L80  H21  C22  C21  109.75  3.000
 L80  H22  C22  C21  109.10  3.000
 L80  C14  C22  C21  111.19  3.000
 L80  H2   C14  C13  108.82  3.000
 L80  H2   C14  C22  107.62  3.000
 L80  C13  C14  C22  111.16  3.000
 L80  H2   C14  C15  106.56  3.000
 L80  C13  C14  C15  114.68  3.000
 L80  C22  C14  C15  107.69  3.000
 L80  C12  C13  C    117.89  3.000
 L80  C12  C13  C14  121.40  3.000
 L80  C    C13  C14  120.67  3.000
 L80  C1   C    CL   118.01  3.000
 L80  C1   C    C13  122.02  3.000
 L80  CL   C    C13  119.97  3.000
 L80  H11  C12  C11  117.34  3.000
 L80  H11  C12  C13  120.82  3.000
 L80  C11  C12  C13  121.84  3.000
 L80  N4   C11  C2   121.34  3.000
 L80  N4   C11  C12  120.05  3.000
 L80  C2   C11  C12  118.61  3.000
 L80  C3   C2   C1   123.96  3.000
 L80  C3   C2   C11  115.71  3.000
 L80  C1   C2   C11  120.33  3.000
 L80  H6   C1   C2   119.77  3.000
 L80  H6   C1   C    120.93  3.000
 L80  C2   C1   C    119.30  3.000
 L80  C4   N4   C11  117.00  3.000
 L80  N1   C4   N    113.42  3.000
 L80  N1   C4   N4   120.11  3.000
 L80  N    C4   N4   126.48  3.000
 L80  C3   N    C4   116.71  3.000
 L80  H7   C3   N    117.38  3.000
 L80  H7   C3   C2   119.87  3.000
 L80  N    C3   C2   122.75  3.000
 L80  H1   N1   C5   117.55  3.000
 L80  H1   N1   C4   115.09  3.000
 L80  C5   N1   C4   127.32  3.000
 L80  C6   C5   C10  103.36  3.000
 L80  C6   C5   N1   124.89  3.000
 L80  C10  C5   N1   131.74  3.000
 L80  H10  C10  N3   120.74  3.000
 L80  H10  C10  C5   128.01  3.000
 L80  N3   C10  C5   111.25  3.000
 L80  N2   N3   C10  106.33  3.000
 L80  C7   N2   C6   126.46  3.000
 L80  C7   N2   N3   122.09  3.000
 L80  C6   N2   N3   111.34  3.000
 L80  CL1  C6   N2   122.48  3.000
 L80  CL1  C6   C5   129.80  3.000
 L80  N2   C6   C5   107.72  3.000
 L80  H    C7   C8   118.03  3.000
 L80  H    C7   C9   116.95  3.000
 L80  C8   C7   C9    58.28  3.000
 L80  H    C7   N2   115.27  3.000
 L80  C8   C7   N2   118.56  3.000
 L80  C9   C7   N2   117.93  3.000
 L80  H9   C9   H8   115.36  3.000
 L80  H9   C9   C8   119.06  3.000
 L80  H8   C9   C8   117.87  3.000
 L80  H9   C9   C7   116.08  3.000
 L80  H8   C9   C7   117.51  3.000
 L80  C8   C9   C7    59.49  3.000
 L80  F1   C8   F    109.58  3.000
 L80  F1   C8   C9   121.02  3.000
 L80  F    C8   C9   119.37  3.000
 L80  F1   C8   C7   119.35  3.000
 L80  F    C8   C7   118.53  3.000
 L80  C9   C8   C7    62.23  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
 L80  CONST_01  C2   C1   C    C13     0.00   0.0  0
 L80  CONST_02  C2   C11  C12  C13     0.00   0.0  0
 L80  CONST_03  N4   C11  C12  C13   180.00   0.0  0
 L80  CONST_04  C11  C12  C13  C       0.00   0.0  0
 L80  CONST_05  C11  C2   C1   C       0.00   0.0  0
 L80  CONST_06  C3   C2   C1   C     180.00   0.0  0
 L80  CONST_07  C1   C    C13  C12     0.00   0.0  0
 L80  CONST_08  C1   C2   C11  C12     0.00   0.0  0
 L80  CONST_09  C3   C2   C11  C12   180.00   0.0  0
 L80  CONST_10  C4   N4   C11  C12   180.00   0.0  0
 L80  CONST_11  N    C3   C2   C11     0.00   0.0  0
 L80  CONST_12  N    C4   N4   C11     0.00   0.0  0
 L80  CONST_13  C4   N4   C11  C2      0.00   0.0  0
 L80  CONST_14  C4   N    C3   C2      0.00   0.0  0
 L80  CONST_15  N4   C11  C2   C1    180.00   0.0  0
 L80  CONST_16  N    C3   C2   C1    180.00   0.0  0
 L80  CONST_17  C3   C2   C11  N4      0.00   0.0  0
 L80  CONST_18  C3   N    C4   N4      0.00   0.0  0
 L80  CONST_19  N2   N3   C10  C5      0.00   0.0  0
 L80  CONST_20  N3   N2   C6   C5      0.00   0.0  0
 L80  CONST_21  C6   N2   N3   C10     0.00   0.0  0
 L80  CONST_22  N2   C6   C5   C10     0.00   0.0  0
 L80  CONST_23  C6   C5   C10  N3      0.00   0.0  0
 L80  CONST_24  C1   C    C13  C14   180.00   0.0  0
 L80  CONST_25  C11  C12  C13  C14   180.00   0.0  0
 L80  CONST_26  C7   N2   C6   C5    180.00   0.0  0
 L80  CONST_27  C7   N2   N3   C10   180.00   0.0  0
 L80  CONST_28  CL   C    C13  C14     0.00   0.0  0
 L80  CONST_29  C12  C13  C    CL    180.00   0.0  0
 L80  CONST_30  C2   C1   C    CL    180.00   0.0  0
 L80  CONST_31  N1   C4   N4   C11   180.00   0.0  0
 L80  CONST_32  N1   C4   N    C3    180.00   0.0  0
 L80  CONST_33  N3   C10  C5   N1    180.00   0.0  0
 L80  CONST_34  N2   C6   C5   N1    180.00   0.0  0
 L80  CONST_35  CL1  C6   C5   C10   180.00   0.0  0
 L80  CONST_36  CL1  C6   N2   N3    180.00   0.0  0
 L80  CONST_37  C7   N2   C6   CL1     0.00   0.0  0
 L80  CONST_38  H11  C12  C13  C14     0.00   0.0  0
 L80  CONST_39  H6   C1   C    C13   180.00   0.0  0
 L80  CONST_40  H11  C12  C13  C     180.00   0.0  0
 L80  CONST_41  H6   C1   C2   C11   180.00   0.0  0
 L80  CONST_42  H7   C3   C2   C11   180.00   0.0  0
 L80  CONST_43  H11  C12  C11  C2    180.00   0.0  0
 L80  CONST_44  H7   C3   C2   C1      0.00   0.0  0
 L80  CONST_45  H11  C12  C11  N4      0.00   0.0  0
 L80  CONST_46  H7   C3   N    C4    180.00   0.0  0
 L80  CONST_47  H6   C1   C2   C3      0.00   0.0  0
 L80  CONST_48  H10  C10  N3   N2    180.00   0.0  0
 L80  CONST_49  H10  C10  C5   C6    180.00   0.0  0
 L80  Var_01    C17  N5   C16  C15  -170.80  30.0  1
 L80  Var_02    C21  N5   C16  C15    61.68  30.0  1
 L80  Var_03    C22  C21  N5   C16   -59.76  30.0  1
 L80  Var_04    C14  C22  C21  N5     56.88  30.0  1
 L80  Var_05    C19  O    C18  C17    15.85  30.0  1
 L80  Var_06    C22  C21  N5   C17   174.31  30.0  1
 L80  Var_07    C18  O    C19  C20     9.97  30.0  1
 L80  Var_08    C9   C7   N2   N3    -39.73  30.0  2
 L80  Var_09    C8   C7   N2   N3   -106.84  30.0  2
 L80  Var_10    C8   C9   C7   N2   -107.97  30.0  1
 L80  Var_11    C9   C7   N2   C6    144.52  30.0  2
 L80  Var_12    C8   C7   N2   C6     77.42  30.0  2
 L80  Var_13    C5   N1   C4   N4      3.19  30.0  2
 L80  Var_14    C10  C5   N1   C4      0.30  30.0  2
 L80  Var_15    C6   C5   N1   C4    179.68  30.0  2
 L80  Var_16    C5   N1   C4   N    -176.82  30.0  2
 L80  Var_17    F    C8   C7   N2     -3.28  30.0  1
 L80  Var_18    F1   C8   C7   N2   -141.27  30.0  1
 L80  Var_19    F    C8   C9   C7    108.85  30.0  1
 L80  Var_20    F1   C8   C9   C7   -109.25  30.0  1
 L80  Var_21    H20  C21  N5   C16    62.31  30.0  1
 L80  Var_22    H19  C21  N5   C16  -179.43  30.0  1
 L80  Var_23    H22  C22  C21  N5    178.46  30.0  1
 L80  Var_24    H21  C22  C21  N5    -64.36  30.0  1
 L80  Var_25    H20  C21  N5   C17   -63.62  30.0  1
 L80  Var_26    H19  C21  N5   C17    54.63  30.0  1
 L80  Var_27    H13  C16  N5   C17   -51.43  30.0  1
 L80  Var_28    H12  C16  N5   C17    67.40  30.0  1
 L80  Var_29    H15  C18  O    C19   137.24  30.0  1
 L80  Var_30    H14  C18  O    C19  -104.07  30.0  1
 L80  Var_31    H17  C19  O    C18   131.84  30.0  1
 L80  Var_32    H16  C19  O    C18  -109.28  30.0  1
 L80  Var_33    H13  C16  N5   C21  -178.96  30.0  1
 L80  Var_34    H12  C16  N5   C21   -60.12  30.0  1
 L80  Var_35    H20  C21  C22  C14   -66.10  30.0  1
 L80  Var_36    H19  C21  C22  C14   177.19  30.0  1
 L80  Var_37    H    C7   N2   N3    105.10  30.0  2
 L80  Var_38    H8   C9   C7   N2     -0.21  30.0  1
 L80  Var_39    H9   C9   C7   N2    142.21  30.0  1
 L80  Var_40    H    C7   N2   C6    -70.64  30.0  2
 L80  Var_41    H8   C9   C8   C7   -107.14  30.0  1
 L80  Var_42    H9   C9   C8   C7    104.85  30.0  1
 L80  Var_43    H    C7   C8   C9   -105.94  30.0  1
 L80  Var_44    H1   N1   C4   N4   -179.46  30.0  2
 L80  Var_45    H1   N1   C4   N       0.52  30.0  2
 L80  Var_46    H1   N1   C5   C10  -176.99  30.0  2
 L80  Var_47    H1   N1   C5   C6      2.39  30.0  2
 L80  Var_48    H8   C9   C8   F       1.70  30.0  1
 L80  Var_49    H9   C9   C8   F    -146.30  30.0  1
 L80  Var_50    H    C7   C8   F     143.90  30.0  1
 L80  Var_51    H8   C9   C8   F1    143.61  30.0  1
 L80  Var_52    H9   C9   C8   F1     -4.40  30.0  1
 L80  Var_53    H    C7   C8   F1      5.91  30.0  1

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
 L80  chir_01  C15  C16  C14  F2   positiv
 L80  chir_02  C17  N5   C18  C20  positiv
 L80  chir_03  C20  O1   C17  C19  positiv
 L80  chir_04  C14  C22  C15  C13  positiv
 L80  chir_05  C7   C9   N2   C8   both

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
 L80  plan-1  N1   0.020
 L80  plan-1  C5   0.020
 L80  plan-1  C10  0.020
 L80  plan-1  N3   0.020
 L80  plan-1  N2   0.020
 L80  plan-1  C6   0.020
 L80  plan-1  CL1  0.020
 L80  plan-1  C7   0.020
 L80  plan-1  H10  0.020
 L80  plan-2  C14  0.020
 L80  plan-2  C13  0.020
 L80  plan-2  C    0.020
 L80  plan-2  CL   0.020
 L80  plan-2  C12  0.020
 L80  plan-2  C11  0.020
 L80  plan-2  C2   0.020
 L80  plan-2  C1   0.020
 L80  plan-2  N4   0.020
 L80  plan-2  C4   0.020
 L80  plan-2  N    0.020
 L80  plan-2  C3   0.020
 L80  plan-2  N1   0.020
 L80  plan-2  H11  0.020
 L80  plan-2  H6   0.020
 L80  plan-2  H7   0.020

