# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 13:52:21 2021
#   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  66  39  .  2021-08-05  2022-11-17
;
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   CR6   0   0.544  47.6960  -0.9170  74.8669
 6Z4  C2   C   CR6   0   0.591  49.3045   0.4926  75.6741
 6Z4  C12  C   CR16  0  -0.569  48.6965   0.4372  76.9432
 6Z4  C13  C   CR6   0   0.583  47.5658  -0.3522  77.0257
 6Z4  C14  C   CH1   0  -0.267  45.7692  -1.1704  78.3238
 6Z4  C22  C   CR6   0   0.028  43.7666  -2.2339  76.3314
 6Z4  C23  C   CR16  0  -0.307  43.6558  -3.3901  77.0996
 6Z4  C25  C   CR16  0  -0.261  43.9212  -4.7576  75.1364
 6Z4  C26  C   CR16  0  -0.253  44.0147  -3.6094  74.3592
 6Z4  N1   N   NH2   0  -0.821  47.1704  -1.5815  73.8158
 6Z4  N2   N   N     0  -0.542  48.7875  -0.1991  74.6496
 6Z4  N3   N   NT    0  -0.497  50.4087   1.2321  75.4199
 6Z4  CE1  C   CH2   0  -0.306  51.1510   1.9266  76.4549
 6Z4  CD1  C   CH2   0  -0.414  51.5788   3.3149  75.9987
 6Z4  CG   C   CR5   0  -0.124  52.3414   3.2973  74.6711
 6Z4  CD2  C   CH2   0  -0.427  51.5116   2.5258  73.6521
 6Z4  CE2  C   CH2   0  -0.311  51.1050   1.1461  74.1467
 6Z4  C8   C   CH2   0  -0.245  53.7586   2.7415  74.8415
 6Z4  N    N   NR15  0  -0.609  54.4964   3.8484  75.4323
 6Z4  CA   C   CR15  0  -0.195  53.9285   5.1044  74.9761
 6Z4  C    C   C     0   0.538  53.6385   6.0886  76.0959
 6Z4  O    O   O     0  -0.455  52.9953   7.0985  75.9303
 6Z4  O2   O   OH1   0  -0.581  54.1941   5.7706  77.2550
 6Z4  CB   C   CH2   0  -0.458  52.6589   4.7172  74.1969
 6Z4  OH   O   O2    0  -0.493  46.9724  -0.4346  78.2295
 6Z4  C15  C   CT    0   1.026  45.6805  -1.5412  79.8007
 6Z4  F1   F   F     0  -0.298  44.5139  -2.1330  80.0749
 6Z4  F2   F   F     0  -0.301  46.6519  -2.3926  80.1414
 6Z4  F3   F   F     0  -0.298  45.7843  -0.4835  80.6091
 6Z4  C16  C   CR6   0   0.059  44.5854  -0.3641  77.8463
 6Z4  C17  C   CR16  0  -0.282  44.4483   0.9528  78.2809
 6Z4  C18  C   CR16  0  -0.208  43.4107   1.7563  77.8434
 6Z4  C19  C   CR6   0  -0.033  42.4995   1.2315  76.9424
 6Z4  CL1  CL  CL    0  -0.121  41.1913   2.2141  76.3790
 6Z4  C20  C   CR16  0  -0.240  42.6236  -0.0645  76.4780
 6Z4  C21  C   CR6   0   0.057  43.6667  -0.8771  76.9225
 6Z4  C24  C   CR16  0  -0.237  43.7359  -4.6437  76.5063
 6Z4  C27  C   CR16  0  -0.287  43.9368  -2.3581  74.9524
 6Z4  N5   N   N     0  -0.523  47.0414  -1.0295  76.0282
 6Z4  H1   H   HCR6  0   0.272  49.0642   0.9513  77.8160
 6Z4  H2   H   HCH1  0   0.312  45.8381  -2.1007  77.7537
 6Z4  H3   H   HCR6  0   0.258  43.4876  -3.3184  78.1650
 6Z4  H4   H   HCR6  0   0.260  43.9857  -5.7341  74.6745
 6Z4  H5   H   HCR6  0   0.266  44.1476  -3.6882  73.2876
 6Z4  H6   H   HNH2  0   0.391  47.7330  -1.6903  72.9899
 6Z4  H7   H   HNH2  0   0.398  46.4950  -2.3022  74.0042
 6Z4  H8   H   HCH2  0   0.269  50.5453   2.0332  77.3495
 6Z4  H9   H   HCH2  0   0.235  52.0280   1.3331  76.7412
 6Z4  H10  H   HCH2  0   0.243  52.1824   3.7585  76.7943
 6Z4  H11  H   HCH2  0   0.235  50.6873   3.9412  75.8928
 6Z4  H12  H   HCH2  0   0.236  52.0720   2.4129  72.7198
 6Z4  H13  H   HCH2  0   0.235  50.6088   3.0957  73.4099
 6Z4  H14  H   HCH2  0   0.274  50.4565   0.6649  73.4219
 6Z4  H15  H   HCH2  0   0.230  51.9894   0.5046  74.2545
 6Z4  H16  H   HCH2  0   0.228  53.8045   1.8619  75.4891
 6Z4  H17  H   HCH2  0   0.210  54.1457   2.4379  73.8583
 6Z4  H18  H   HNR5  0   0.357  55.4877   3.7890  75.2557
 6Z4  H20  H   HCR5  0   0.285  54.6086   5.6484  74.3079
 6Z4  H21  H   HOH1  0   0.477  53.9971   6.4622  77.9049
 6Z4  H22  H   HCH2  0   0.255  51.8305   5.4116  74.3393
 6Z4  H23  H   HCH2  0   0.252  52.8861   4.6999  73.1284
 6Z4  H24  H   HCR6  0   0.274  45.1689   1.3848  78.9617
 6Z4  H25  H   HCR6  0   0.285  43.3205   2.7742  78.1960
 6Z4  H26  H   HCR6  0   0.280  41.9090  -0.4568  75.7664
 6Z4  H27  H   HCR6  0   0.261  43.6454  -5.5306  77.1196
 6Z4  H28  H   HCR6  0   0.260  44.0182  -1.4686  74.3402

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    double    1.209  0.020  1.209
 6Z4  C26  C25  aromatic  1.390  0.020  1.390
 6Z4  C26  C27  aromatic  1.387  0.020  1.387
 6Z4  N1   C1   single    1.350  0.020  1.350
 6Z4  C25  C24  aromatic  1.387  0.020  1.387
 6Z4  C    CA   single    1.519  0.020  1.519
 6Z4  C    O2   single    1.324  0.020  1.324
 6Z4  CD2  CE2  single    1.521  0.020  1.521
 6Z4  CD2  CG   single    1.524  0.020  1.524
 6Z4  CB   CA   single    1.539  0.020  1.539
 6Z4  CB   CG   single    1.530  0.020  1.530
 6Z4  CA   N    single    1.452  0.020  1.452
 6Z4  C27  C22  aromatic  1.395  0.020  1.395
 6Z4  N2   C1   aromatic  1.324  0.020  1.324
 6Z4  N2   C2   aromatic  1.340  0.020  1.340
 6Z4  C1   N5   aromatic  1.338  0.020  1.338
 6Z4  CE2  N3   single    1.454  0.020  1.454
 6Z4  CG   CD1  single    1.531  0.020  1.531
 6Z4  CG   C8   single    1.532  0.020  1.532
 6Z4  C24  C23  aromatic  1.389  0.020  1.389
 6Z4  N3   C2   single    1.353  0.020  1.353
 6Z4  N3   CE1  single    1.451  0.020  1.451
 6Z4  C2   C12  aromatic  1.408  0.020  1.408
 6Z4  CD1  CE1  single    1.523  0.020  1.523
 6Z4  N5   C13  aromatic  1.315  0.020  1.315
 6Z4  N    C8   single    1.456  0.020  1.456
 6Z4  C22  C23  aromatic  1.393  0.020  1.393
 6Z4  C22  C21  single    1.483  0.020  1.483
 6Z4  C12  C13  aromatic  1.382  0.020  1.382
 6Z4  C13  OH   single    1.345  0.020  1.345
 6Z4  C20  C21  aromatic  1.395  0.020  1.395
 6Z4  C20  C19  aromatic  1.382  0.020  1.382
 6Z4  C21  C16  aromatic  1.400  0.020  1.400
 6Z4  CL1  C19  single    1.730  0.020  1.730
 6Z4  C19  C18  aromatic  1.385  0.020  1.385
 6Z4  C16  C14  single    1.510  0.020  1.510
 6Z4  C16  C17  aromatic  1.394  0.020  1.394
 6Z4  OH   C14  single    1.413  0.020  1.413
 6Z4  C14  C15  single    1.525  0.020  1.525
 6Z4  C18  C17  aromatic  1.383  0.020  1.383
 6Z4  C15  F1   single    1.337  0.020  1.337
 6Z4  C15  F2   single    1.336  0.020  1.336
 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  O2   H21  single    0.850  0.020  0.980
 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   126.25  3.000
 6Z4  N5   C1   N1   116.36  3.000
 6Z4  N2   C1   N1   117.38  3.000
 6Z4  N3   C2   N2   116.96  3.000
 6Z4  N3   C2   C12  122.90  3.000
 6Z4  N2   C2   C12  120.14  3.000
 6Z4  H1   C12  C13  120.24  3.000
 6Z4  H1   C12  C2   124.32  3.000
 6Z4  C13  C12  C2   115.44  3.000
 6Z4  N5   C13  OH   118.14  3.000
 6Z4  OH   C13  C12  116.72  3.000
 6Z4  N5   C13  C12  125.13  3.000
 6Z4  H2   C14  C16  109.81  3.000
 6Z4  H2   C14  C15  107.56  3.000
 6Z4  C16  C14  C15  112.98  3.000
 6Z4  H2   C14  OH   110.76  3.000
 6Z4  C15  C14  OH   103.92  3.000
 6Z4  C16  C14  OH   111.61  3.000
 6Z4  C27  C22  C21  118.92  3.000
 6Z4  C21  C22  C23  122.30  3.000
 6Z4  C27  C22  C23  118.76  3.000
 6Z4  H3   C23  C24  119.32  3.000
 6Z4  H3   C23  C22  120.06  3.000
 6Z4  C24  C23  C22  120.60  3.000
 6Z4  H4   C25  C24  120.24  3.000
 6Z4  H4   C25  C26  120.19  3.000
 6Z4  C24  C25  C26  119.57  3.000
 6Z4  H5   C26  C27  119.73  3.000
 6Z4  H5   C26  C25  120.12  3.000
 6Z4  C27  C26  C25  120.16  3.000
 6Z4  H7   N1   H6   116.89  3.000
 6Z4  H7   N1   C1   117.93  3.000
 6Z4  H6   N1   C1   118.36  3.000
 6Z4  C2   N2   C1   118.19  3.000
 6Z4  CE2  N3   CE1  114.09  3.000
 6Z4  CE1  N3   C2   123.03  3.000
 6Z4  CE2  N3   C2   121.54  3.000
 6Z4  H9   CE1  H8   106.51  3.000
 6Z4  H9   CE1  CD1  110.30  3.000
 6Z4  H8   CE1  CD1  108.31  3.000
 6Z4  H9   CE1  N3   109.64  3.000
 6Z4  H8   CE1  N3   110.46  3.000
 6Z4  CD1  CE1  N3   111.50  3.000
 6Z4  H11  CD1  H10  106.74  3.000
 6Z4  H11  CD1  CG   109.17  3.000
 6Z4  H10  CD1  CG   111.15  3.000
 6Z4  H11  CD1  CE1  108.77  3.000
 6Z4  H10  CD1  CE1  107.89  3.000
 6Z4  CG   CD1  CE1  112.90  3.000
 6Z4  CB   CG   C8   100.32  3.000
 6Z4  C8   CG   CD2  113.23  3.000
 6Z4  CB   CG   CD2  112.06  3.000
 6Z4  C8   CG   CD1  111.63  3.000
 6Z4  CB   CG   CD1  111.18  3.000
 6Z4  CD2  CG   CD1  108.33  3.000
 6Z4  H13  CD2  H12  106.72  3.000
 6Z4  H13  CD2  CE2  108.88  3.000
 6Z4  H12  CD2  CE2  108.69  3.000
 6Z4  H13  CD2  CG   109.48  3.000
 6Z4  H12  CD2  CG   110.08  3.000
 6Z4  CE2  CD2  CG   112.79  3.000
 6Z4  H15  CE2  H14  106.73  3.000
 6Z4  H15  CE2  CD2  110.28  3.000
 6Z4  H14  CE2  CD2  110.18  3.000
 6Z4  H15  CE2  N3   109.53  3.000
 6Z4  H14  CE2  N3   108.96  3.000
 6Z4  CD2  CE2  N3   111.05  3.000
 6Z4  H17  C8   H16  107.03  3.000
 6Z4  H17  C8   N    113.24  3.000
 6Z4  H16  C8   N    110.49  3.000
 6Z4  H17  C8   CG   109.06  3.000
 6Z4  H16  C8   CG   113.37  3.000
 6Z4  N    C8   CG   103.78  3.000
 6Z4  H18  N    CA   112.35  3.000
 6Z4  H18  N    C8   112.48  3.000
 6Z4  CA   N    C8   109.39  3.000
 6Z4  H20  CA   CB   109.13  3.000
 6Z4  H20  CA   C    104.23  3.000
 6Z4  CB   CA   C    112.26  3.000
 6Z4  H20  CA   N    112.19  3.000
 6Z4  CB   CA   N    105.31  3.000
 6Z4  C    CA   N    113.80  3.000
 6Z4  O2   C    O    122.95  3.000
 6Z4  O2   C    CA   114.18  3.000
 6Z4  O    C    CA   122.82  3.000
 6Z4  H21  O2   C    109.28  3.000
 6Z4  H23  CB   H22  107.20  3.000
 6Z4  H23  CB   CA   109.12  3.000
 6Z4  H22  CB   CA   113.61  3.000
 6Z4  H23  CB   CG   109.36  3.000
 6Z4  H22  CB   CG   113.13  3.000
 6Z4  CA   CB   CG   104.34  3.000
 6Z4  C14  OH   C13  117.85  3.000
 6Z4  F3   C15  F2   107.10  3.000
 6Z4  F3   C15  F1   107.12  3.000
 6Z4  F2   C15  F1   107.47  3.000
 6Z4  F3   C15  C14  112.90  3.000
 6Z4  F2   C15  C14  111.08  3.000
 6Z4  F1   C15  C14  110.92  3.000
 6Z4  C21  C16  C17  119.17  3.000
 6Z4  C17  C16  C14  118.89  3.000
 6Z4  C21  C16  C14  121.83  3.000
 6Z4  H24  C17  C18  117.83  3.000
 6Z4  H24  C17  C16  120.55  3.000
 6Z4  C18  C17  C16  121.60  3.000
 6Z4  H25  C18  C19  120.95  3.000
 6Z4  H25  C18  C17  120.42  3.000
 6Z4  C19  C18  C17  118.64  3.000
 6Z4  C20  C19  CL1  119.40  3.000
 6Z4  CL1  C19  C18  119.61  3.000
 6Z4  C20  C19  C18  120.99  3.000
 6Z4  H26  C20  C21  119.49  3.000
 6Z4  H26  C20  C19  120.10  3.000
 6Z4  C21  C20  C19  120.41  3.000
 6Z4  C20  C21  C16  119.17  3.000
 6Z4  C16  C21  C22  123.63  3.000
 6Z4  C20  C21  C22  117.14  3.000
 6Z4  H27  C24  C25  120.24  3.000
 6Z4  H27  C24  C23  119.52  3.000
 6Z4  C25  C24  C23  120.23  3.000
 6Z4  H28  C27  C26  119.67  3.000
 6Z4  H28  C27  C22  119.66  3.000
 6Z4  C26  C27  C22  120.66  3.000
 6Z4  C13  N5   C1   114.84  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_47  H6   N1   C1   N2      0.00   0.0  0
 6Z4  CONST_49  H21  O2   C    CA    180.00   0.0  0
 6Z4  Var_01    CD2  CE2  N3   C2    137.57  30.0  1
 6Z4  Var_02    CD1  CE1  N3   C2   -138.49  30.0  1
 6Z4  Var_03    CE2  N3   C2   C12   172.57  30.0  2
 6Z4  Var_04    CG   CD2  CE2  N3     54.96  30.0  1
 6Z4  Var_05    CG   CD1  CE1  N3    -53.32  30.0  1
 6Z4  Var_06    CD2  CG   CD1  CE1    52.14  30.0  1
 6Z4  Var_07    CE2  CD2  CG   CD1   -53.02  30.0  1
 6Z4  Var_08    CA   CB   CG   CD1    82.33  30.0  3
 6Z4  Var_09    N    C8   CG   CD1   -77.46  30.0  3
 6Z4  Var_10    CA   N    C8   CG    -30.45  30.0  1
 6Z4  Var_11    N5   C13  OH   C14    -4.30  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
 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
 6Z4  plan-5  H21  0.020

