# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 05:58:01 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: (3~{S})-8-[2-azanyl-6-[(1~{R})-1-(4-chloranyl-2-phenyl-phenyl)-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(O[C@H](c2ccc(Cl)cc2c3ccccc3)C(F)(F)F)cc(n1)N4CCC5(CC4)CN[C@@H](C5)C(O)=O
#
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
 6Z4  6Z4  '(3~{S})-8-[2-azanyl-6-[(1~{R})-1-(4-chloranyl-2-phenyl-phenyl)-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid'  ligand  65  39  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6Z4
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
 6Z4  C1   C   C      0   0.549   0.0630   1.4515   1.2916
 6Z4  C2   C   C      0   0.591   1.7235   0.2537   0.2744
 6Z4  C12  C   C1     0  -0.568   0.7753  -0.2658  -0.6273
 6Z4  C13  C   C      0   0.589  -0.5213   0.1764  -0.4495
 6Z4  C14  C   CH1    0  -0.251  -2.7859   0.0761  -1.1300
 6Z4  C22  C   CR6    0   0.013  -4.9813   1.4041   0.4431
 6Z4  C23  C   CR16   0  -0.301  -4.1563   2.5195   0.5767
 6Z4  C25  C   CR16   0  -0.259  -5.9701   3.9675  -0.0584
 6Z4  C26  C   CR16   0  -0.243  -6.7993   2.8616  -0.1902
 6Z4  N1   N   NH2    0  -0.823  -0.2933   2.3473   2.2395
 6Z4  N2   N   N      0  -0.538   1.3382   1.1026   1.2373
 6Z4  N3   N   NT     0  -0.496   3.0386  -0.0600   0.2224
 6Z4  CE1  C   CH2    0  -0.308   3.9236   0.2387   1.3404
 6Z4  CD1  C   CH2    0  -0.432   5.3127   0.6411   0.8711
 6Z4  CG   C   CT     0  -0.063   5.9378  -0.3595  -0.1030
 6Z4  CD2  C   CH2    0  -0.434   4.9389  -0.5862  -1.2321
 6Z4  CE2  C   CH2    0  -0.306   3.5700  -1.0204  -0.7287
 6Z4  C8   C   CH2    0  -0.279   6.3269  -1.6721   0.6087
 6Z4  N    N   NH1    0  -0.601   7.6918  -1.4288   1.0259
 6Z4  CA   C   CH1    0  -0.185   8.3328  -0.8746  -0.1523
 6Z4  C    C   C      0   0.386   9.7373  -0.3079   0.0812
 6Z4  O    O   O      0  -0.607  10.2961  -0.5545   1.1660
 6Z4  O2   O   OC    -1  -0.623  10.2145   0.3431  -0.8727
 6Z4  CB   C   CH2    0  -0.428   7.3021   0.1586  -0.6232
 6Z4  OH   O   O2     0  -0.498  -1.4431  -0.3175  -1.2944
 6Z4  C15  C   CT     0   1.026  -3.4592  -0.3451  -2.4321
 6Z4  F1   F   F      0  -0.300  -3.3741  -1.6606  -2.6463
 6Z4  F2   F   F      0  -0.298  -4.7548  -0.0241  -2.4107
 6Z4  F3   F   F      0  -0.301  -2.9094   0.2639  -3.4857
 6Z4  C16  C   CR6    0   0.044  -3.4482  -0.5841   0.0570
 6Z4  C17  C   CR16   0  -0.283  -3.0488  -1.8639   0.4283
 6Z4  C18  C   CR16   0  -0.210  -3.6487  -2.5311   1.4829
 6Z4  C19  C   CR6    0  -0.032  -4.6782  -1.9059   2.1643
 6Z4  CL1  CL  CL     0  -0.123  -5.4475  -2.7179   3.4858
 6Z4  C20  C   CR16   0  -0.245  -5.0977  -0.6357   1.8115
 6Z4  C21  C   CR6    0   0.058  -4.4847   0.0412   0.7590
 6Z4  C24  C   CR16   0  -0.247  -4.6476   3.7929   0.3269
 6Z4  C27  C   CR16   0  -0.278  -6.3080   1.5880   0.0599
 6Z4  N5   N   N      0  -0.530  -0.9107   1.0259   0.4768
 6Z4  H1   H   H      0   0.273   0.9996  -0.9789  -1.4036
 6Z4  H2   H   HCH1   0   0.315  -2.8669   1.1637  -1.0620
 6Z4  H3   H   HCR6   0   0.273  -3.1236   2.3856   0.8743
 6Z4  H4   H   HCR6   0   0.259  -6.3534   4.9606  -0.2533
 6Z4  H5   H   HCR6   0   0.259  -7.8313   2.9893  -0.4904
 6Z4  H6   H   HNH2   0   0.396  -1.2661   2.4182   2.4823
 6Z4  H7   H   HNH2   0   0.392   0.3605   2.5268   2.9821
 6Z4  H8   H   HCH2   0   0.271   3.4848   1.0383   1.9286
 6Z4  H9   H   HCH2   0   0.225   3.9826  -0.6394   1.9961
 6Z4  H10  H   HCH2   0   0.228   5.2532   1.6202   0.3843
 6Z4  H11  H   HCH2   0   0.236   5.9551   0.7615   1.7472
 6Z4  H12  H   HCH2   0   0.231   4.8248   0.3387  -1.8067
 6Z4  H13  H   HCH2   0   0.237   5.3141  -1.3433  -1.9259
 6Z4  H14  H   HCH2   0   0.234   3.6285  -2.0145  -0.2674
 6Z4  H15  H   HCH2   0   0.263   2.9039  -1.1077  -1.5821
 6Z4  H16  H   HCH2   0   0.224   5.6904  -1.9162   1.4630
 6Z4  H17  H   HCH2   0   0.191   6.2409  -2.5112  -0.1041
 6Z4  H18  H   HNH1   0   0.334   8.1502  -2.2728   1.3418
 6Z4  H20  H   HCH1   0   0.195   8.4254  -1.6377  -0.9490
 6Z4  H22  H   HCH2   0   0.226   7.3118   0.2729  -1.7078
 6Z4  H23  H   HCH2   0   0.225   7.5208   1.1420  -0.1993
 6Z4  H24  H   HCR6   0   0.274  -2.2490  -2.3637  -0.1016
 6Z4  H25  H   HCR6   0   0.284  -3.3206  -3.5233   1.7598
 6Z4  H26  H   HCR6   0   0.280  -5.8940  -0.1548   2.3648
 6Z4  H27  H   HCR6   0   0.258  -3.9960   4.6497   0.4391
 6Z4  H28  H   HCR6   0   0.255  -6.9597   0.7297  -0.0458

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
 6Z4  O    C    deloc     1.245  0.020  1.245
 6Z4  C26  C25  aromatic  1.389  0.020  1.389
 6Z4  C26  C27  aromatic  1.388  0.020  1.388
 6Z4  N1   C1   single    1.352  0.020  1.352
 6Z4  C25  C24  aromatic  1.389  0.020  1.389
 6Z4  C    CA   single    1.532  0.020  1.532
 6Z4  C    O2   deloc     1.250  0.020  1.250
 6Z4  CD2  CE2  single    1.522  0.020  1.522
 6Z4  CD2  CG   single    1.525  0.020  1.525
 6Z4  CB   CA   single    1.534  0.020  1.534
 6Z4  CB   CG   single    1.549  0.020  1.549
 6Z4  CA   N    single    1.451  0.020  1.451
 6Z4  C27  C22  aromatic  1.393  0.020  1.393
 6Z4  N2   C1   aromatic  1.323  0.020  1.323
 6Z4  N2   C2   aromatic  1.340  0.020  1.340
 6Z4  C1   N5   aromatic  1.339  0.020  1.339
 6Z4  CE2  N3   single    1.452  0.020  1.452
 6Z4  CG   CD1  single    1.530  0.020  1.530
 6Z4  CG   C8   single    1.543  0.020  1.543
 6Z4  C24  C23  aromatic  1.388  0.020  1.388
 6Z4  N3   C2   single    1.353  0.020  1.353
 6Z4  N3   CE1  single    1.457  0.020  1.457
 6Z4  C2   C12  aromatic  1.408  0.020  1.408
 6Z4  CD1  CE1  single    1.521  0.020  1.521
 6Z4  N5   C13  aromatic  1.316  0.020  1.316
 6Z4  N    C8   single    1.448  0.020  1.448
 6Z4  C22  C23  aromatic  1.394  0.020  1.394
 6Z4  C22  C21  single    1.485  0.020  1.485
 6Z4  C12  C13  aromatic  1.381  0.020  1.381
 6Z4  C13  OH   single    1.344  0.020  1.344
 6Z4  C20  C21  aromatic  1.394  0.020  1.394
 6Z4  C20  C19  aromatic  1.383  0.020  1.383
 6Z4  C21  C16  aromatic  1.399  0.020  1.399
 6Z4  CL1  C19  single    1.731  0.020  1.731
 6Z4  C19  C18  aromatic  1.384  0.020  1.384
 6Z4  C16  C14  single    1.511  0.020  1.511
 6Z4  C16  C17  aromatic  1.391  0.020  1.391
 6Z4  OH   C14  single    1.409  0.020  1.409
 6Z4  C14  C15  single    1.525  0.020  1.525
 6Z4  C18  C17  aromatic  1.385  0.020  1.385
 6Z4  C15  F1   single    1.336  0.020  1.336
 6Z4  C15  F2   single    1.335  0.020  1.335
 6Z4  C15  F3   single    1.335  0.020  1.335
 6Z4  C12  H1   single    0.930  0.020  1.080
 6Z4  C14  H2   single    0.970  0.020  1.090
 6Z4  C23  H3   single    0.930  0.020  1.080
 6Z4  C25  H4   single    0.930  0.020  1.080
 6Z4  C26  H5   single    0.930  0.020  1.080
 6Z4  N1   H6   single    0.890  0.020  1.040
 6Z4  N1   H7   single    0.890  0.020  1.040
 6Z4  CE1  H8   single    0.970  0.020  1.090
 6Z4  CE1  H9   single    0.970  0.020  1.090
 6Z4  CD1  H10  single    0.970  0.020  1.090
 6Z4  CD1  H11  single    0.970  0.020  1.090
 6Z4  CD2  H12  single    0.970  0.020  1.090
 6Z4  CD2  H13  single    0.970  0.020  1.090
 6Z4  CE2  H14  single    0.970  0.020  1.090
 6Z4  CE2  H15  single    0.970  0.020  1.090
 6Z4  C8   H16  single    0.970  0.020  1.090
 6Z4  C8   H17  single    0.970  0.020  1.090
 6Z4  N    H18  single    0.890  0.020  1.040
 6Z4  CA   H20  single    0.970  0.020  1.090
 6Z4  CB   H22  single    0.970  0.020  1.090
 6Z4  CB   H23  single    0.970  0.020  1.090
 6Z4  C17  H24  single    0.930  0.020  1.080
 6Z4  C18  H25  single    0.930  0.020  1.080
 6Z4  C20  H26  single    0.930  0.020  1.080
 6Z4  C24  H27  single    0.930  0.020  1.080
 6Z4  C27  H28  single    0.930  0.020  1.080

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
 6Z4  N5   C1   N2   126.30  3.000
 6Z4  N5   C1   N1   116.46  3.000
 6Z4  N2   C1   N1   117.22  3.000
 6Z4  N3   C2   N2   116.99  3.000
 6Z4  N3   C2   C12  122.99  3.000
 6Z4  N2   C2   C12  120.02  3.000
 6Z4  H1   C12  C13  119.99  3.000
 6Z4  H1   C12  C2   124.43  3.000
 6Z4  C13  C12  C2   115.57  3.000
 6Z4  N5   C13  OH   118.47  3.000
 6Z4  OH   C13  C12  116.43  3.000
 6Z4  N5   C13  C12  125.10  3.000
 6Z4  H2   C14  C16  110.70  3.000
 6Z4  H2   C14  C15  107.18  3.000
 6Z4  C16  C14  C15  110.88  3.000
 6Z4  H2   C14  OH   110.85  3.000
 6Z4  C15  C14  OH   104.12  3.000
 6Z4  C16  C14  OH   112.78  3.000
 6Z4  C27  C22  C21  119.89  3.000
 6Z4  C21  C22  C23  121.08  3.000
 6Z4  C27  C22  C23  118.97  3.000
 6Z4  H3   C23  C24  120.04  3.000
 6Z4  H3   C23  C22  119.46  3.000
 6Z4  C24  C23  C22  120.51  3.000
 6Z4  H4   C25  C24  120.18  3.000
 6Z4  H4   C25  C26  120.15  3.000
 6Z4  C24  C25  C26  119.67  3.000
 6Z4  H5   C26  C27  119.73  3.000
 6Z4  H5   C26  C25  120.11  3.000
 6Z4  C27  C26  C25  120.16  3.000
 6Z4  H7   N1   H6   115.99  3.000
 6Z4  H7   N1   C1   117.69  3.000
 6Z4  H6   N1   C1   118.11  3.000
 6Z4  C2   N2   C1   118.26  3.000
 6Z4  CE2  N3   CE1  114.58  3.000
 6Z4  CE1  N3   C2   120.89  3.000
 6Z4  CE2  N3   C2   122.28  3.000
 6Z4  H9   CE1  H8   106.71  3.000
 6Z4  H9   CE1  CD1  110.30  3.000
 6Z4  H8   CE1  CD1  109.98  3.000
 6Z4  H9   CE1  N3   109.10  3.000
 6Z4  H8   CE1  N3   108.75  3.000
 6Z4  CD1  CE1  N3   111.86  3.000
 6Z4  H11  CD1  H10  106.84  3.000
 6Z4  H11  CD1  CG   110.01  3.000
 6Z4  H10  CD1  CG   108.90  3.000
 6Z4  H11  CD1  CE1  108.58  3.000
 6Z4  H10  CD1  CE1  108.92  3.000
 6Z4  CG   CD1  CE1  113.37  3.000
 6Z4  CB   CG   C8   102.55  3.000
 6Z4  C8   CG   CD2  112.36  3.000
 6Z4  CB   CG   CD2  112.21  3.000
 6Z4  C8   CG   CD1  111.45  3.000
 6Z4  CB   CG   CD1  110.78  3.000
 6Z4  CD2  CG   CD1  107.52  3.000
 6Z4  H13  CD2  H12  106.72  3.000
 6Z4  H13  CD2  CE2  108.73  3.000
 6Z4  H12  CD2  CE2  108.72  3.000
 6Z4  H13  CD2  CG   110.37  3.000
 6Z4  H12  CD2  CG   109.35  3.000
 6Z4  CE2  CD2  CG   112.76  3.000
 6Z4  H15  CE2  H14  106.86  3.000
 6Z4  H15  CE2  CD2  108.34  3.000
 6Z4  H14  CE2  CD2  110.46  3.000
 6Z4  H15  CE2  N3   110.08  3.000
 6Z4  H14  CE2  N3   110.07  3.000
 6Z4  CD2  CE2  N3   110.92  3.000
 6Z4  H17  C8   H16  106.83  3.000
 6Z4  H17  C8   N    112.77  3.000
 6Z4  H16  C8   N    111.18  3.000
 6Z4  H17  C8   CG   109.21  3.000
 6Z4  H16  C8   CG   113.81  3.000
 6Z4  N    C8   CG   103.16  3.000
 6Z4  H18  N    CA   111.85  3.000
 6Z4  H18  N    C8   112.16  3.000
 6Z4  CA   N    C8   104.28  3.000
 6Z4  H20  CA   CB   107.43  3.000
 6Z4  H20  CA   C    106.74  3.000
 6Z4  CB   CA   C    114.44  3.000
 6Z4  H20  CA   N    110.97  3.000
 6Z4  CB   CA   N    102.11  3.000
 6Z4  C    CA   N    114.98  3.000
 6Z4  O2   C    O    126.66  3.000
 6Z4  O2   C    CA   115.24  3.000
 6Z4  O    C    CA   118.09  3.000
 6Z4  H23  CB   H22  106.83  3.000
 6Z4  H23  CB   CA   110.64  3.000
 6Z4  H22  CB   CA   111.72  3.000
 6Z4  H23  CB   CG   110.29  3.000
 6Z4  H22  CB   CG   112.14  3.000
 6Z4  CA   CB   CG   105.28  3.000
 6Z4  C14  OH   C13  118.52  3.000
 6Z4  F3   C15  F2   107.61  3.000
 6Z4  F3   C15  F1   107.24  3.000
 6Z4  F2   C15  F1   107.53  3.000
 6Z4  F3   C15  C14  111.46  3.000
 6Z4  F2   C15  C14  110.39  3.000
 6Z4  F1   C15  C14  112.38  3.000
 6Z4  C21  C16  C17  119.34  3.000
 6Z4  C17  C16  C14  119.06  3.000
 6Z4  C21  C16  C14  121.56  3.000
 6Z4  H24  C17  C18  118.09  3.000
 6Z4  H24  C17  C16  120.43  3.000
 6Z4  C18  C17  C16  121.47  3.000
 6Z4  H25  C18  C19  120.95  3.000
 6Z4  H25  C18  C17  120.38  3.000
 6Z4  C19  C18  C17  118.66  3.000
 6Z4  C20  C19  CL1  119.37  3.000
 6Z4  CL1  C19  C18  119.64  3.000
 6Z4  C20  C19  C18  120.99  3.000
 6Z4  H26  C20  C21  119.60  3.000
 6Z4  H26  C20  C19  120.05  3.000
 6Z4  C21  C20  C19  120.34  3.000
 6Z4  C20  C21  C16  119.19  3.000
 6Z4  C16  C21  C22  123.46  3.000
 6Z4  C20  C21  C22  117.35  3.000
 6Z4  H27  C24  C25  120.18  3.000
 6Z4  H27  C24  C23  119.65  3.000
 6Z4  C25  C24  C23  120.17  3.000
 6Z4  H28  C27  C26  119.78  3.000
 6Z4  H28  C27  C22  119.70  3.000
 6Z4  C26  C27  C22  120.52  3.000
 6Z4  C13  N5   C1   114.73  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
 6Z4  CONST_01  C12  C2   N2   C1      0.00   0.0  0
 6Z4  CONST_02  C12  C13  N5   C1      0.00   0.0  0
 6Z4  CONST_03  N5   C1   N2   C2      0.00   0.0  0
 6Z4  CONST_04  N5   C13  C12  C2      0.00   0.0  0
 6Z4  CONST_05  N2   C1   N5   C13     0.00   0.0  0
 6Z4  CONST_06  N2   C2   C12  C13     0.00   0.0  0
 6Z4  CONST_07  C25  C26  C27  C22     0.00   0.0  0
 6Z4  CONST_08  C25  C24  C23  C22     0.00   0.0  0
 6Z4  CONST_09  C19  C20  C21  C22   180.00   0.0  0
 6Z4  CONST_10  C17  C16  C21  C22   180.00   0.0  0
 6Z4  CONST_11  C26  C25  C24  C23     0.00   0.0  0
 6Z4  CONST_12  C26  C27  C22  C23     0.00   0.0  0
 6Z4  CONST_15  C21  C22  C27  C26   180.00   0.0  0
 6Z4  CONST_17  C19  C20  C21  C16     0.00   0.0  0
 6Z4  CONST_18  C19  C18  C17  C16     0.00   0.0  0
 6Z4  CONST_19  C20  C21  C16  C17     0.00   0.0  0
 6Z4  CONST_20  C20  C19  C18  C17     0.00   0.0  0
 6Z4  CONST_21  C21  C20  C19  C18     0.00   0.0  0
 6Z4  CONST_22  C21  C16  C17  C18     0.00   0.0  0
 6Z4  CONST_24  C24  C23  C22  C21   180.00   0.0  0
 6Z4  CONST_25  C27  C26  C25  C24     0.00   0.0  0
 6Z4  CONST_26  C27  C22  C23  C24     0.00   0.0  0
 6Z4  CONST_27  N3   C2   N2   C1    180.00   0.0  0
 6Z4  CONST_28  N3   C2   C12  C13   180.00   0.0  0
 6Z4  CONST_29  OH   C13  N5   C1    180.00   0.0  0
 6Z4  CONST_30  N1   C1   N2   C2    180.00   0.0  0
 6Z4  CONST_31  OH   C13  C12  C2    180.00   0.0  0
 6Z4  CONST_32  N1   C1   N5   C13   180.00   0.0  0
 6Z4  CONST_33  C22  C21  C16  C14     0.00   0.0  0
 6Z4  CONST_34  C20  C21  C16  C14   180.00   0.0  0
 6Z4  CONST_35  C18  C17  C16  C14   180.00   0.0  0
 6Z4  CONST_36  CL1  C19  C18  C17   180.00   0.0  0
 6Z4  CONST_37  C21  C20  C19  CL1   180.00   0.0  0
 6Z4  CONST_38  H5   C26  C27  C22   180.00   0.0  0
 6Z4  CONST_39  H27  C24  C23  C22   180.00   0.0  0
 6Z4  CONST_40  H26  C20  C21  C22     0.00   0.0  0
 6Z4  CONST_41  H4   C25  C24  C23   180.00   0.0  0
 6Z4  CONST_42  H28  C27  C22  C23   180.00   0.0  0
 6Z4  CONST_43  H3   C23  C24  C25   180.00   0.0  0
 6Z4  CONST_44  H1   C12  C2   N2    180.00   0.0  0
 6Z4  CONST_45  H25  C18  C17  C16   180.00   0.0  0
 6Z4  CONST_46  H24  C17  C18  C19   180.00   0.0  0
 6Z4  CONST_48  H7   N1   C1   N2      0.00   0.0  0
 6Z4  Var_01    CD2  CE2  N3   C2    142.94  30.0  1
 6Z4  Var_02    CD1  CE1  N3   C2   -144.38  30.0  1
 6Z4  Var_03    CE2  N3   C2   C12    -3.44  30.0  2
 6Z4  Var_04    CG   CD2  CE2  N3     55.99  30.0  1
 6Z4  Var_05    CG   CD1  CE1  N3    -52.20  30.0  1
 6Z4  Var_06    CD2  CG   CD1  CE1    52.84  30.0  1
 6Z4  Var_07    CE2  CD2  CG   CD1   -54.71  30.0  1
 6Z4  Var_08    CA   CB   CG   CD1   118.20  30.0  3
 6Z4  Var_09    N    C8   CG   CD1   -90.54  30.0  3
 6Z4  Var_10    CA   N    C8   CG    -46.95  30.0  1
 6Z4  Var_11    N5   C13  OH   C14    -1.31  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
 6Z4  chir_01  C14  C16  OH  C15  negativ
 6Z4  chir_02  CA   C    CB  N    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
 6Z4  plan-1  C22  0.020
 6Z4  plan-1  C23  0.020
 6Z4  plan-1  C25  0.020
 6Z4  plan-1  C26  0.020
 6Z4  plan-1  C21  0.020
 6Z4  plan-1  C24  0.020
 6Z4  plan-1  C27  0.020
 6Z4  plan-1  H3   0.020
 6Z4  plan-1  H4   0.020
 6Z4  plan-1  H5   0.020
 6Z4  plan-1  H27  0.020
 6Z4  plan-1  H28  0.020
 6Z4  plan-2  C1   0.020
 6Z4  plan-2  N1   0.020
 6Z4  plan-2  H6   0.020
 6Z4  plan-2  H7   0.020
 6Z4  plan-3  C1   0.020
 6Z4  plan-3  C2   0.020
 6Z4  plan-3  C12  0.020
 6Z4  plan-3  C13  0.020
 6Z4  plan-3  N1   0.020
 6Z4  plan-3  N2   0.020
 6Z4  plan-3  N3   0.020
 6Z4  plan-3  OH   0.020
 6Z4  plan-3  N5   0.020
 6Z4  plan-3  H1   0.020
 6Z4  plan-4  C14  0.020
 6Z4  plan-4  C22  0.020
 6Z4  plan-4  C16  0.020
 6Z4  plan-4  C17  0.020
 6Z4  plan-4  C18  0.020
 6Z4  plan-4  C19  0.020
 6Z4  plan-4  CL1  0.020
 6Z4  plan-4  C20  0.020
 6Z4  plan-4  C21  0.020
 6Z4  plan-4  H24  0.020
 6Z4  plan-4  H25  0.020
 6Z4  plan-4  H26  0.020
 6Z4  plan-5  CA   0.020
 6Z4  plan-5  C    0.020
 6Z4  plan-5  O    0.020
 6Z4  plan-5  O2   0.020

