# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 07:24:55 2022
#   Inital geometry file: a 145 line input string
#   Ligand name: (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[S](=O)(=O)c1ccc(cc1)[C@@H](CC(=O)NC)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
#
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
 VCK  VCK  "(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide"
  ligand  58  36  .  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_VCK
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
 VCK  C1   C  CH3   0  -0.673  -24.6812  -0.4952  -17.5204
 VCK  C2   C  CH2   0  -0.594  -24.0859  -1.7565  -16.9273
 VCK  O4   O  OS    0  -0.663  -26.3715  -3.0797  -17.1525
 VCK  O5   O  OS    0  -0.664  -24.6108  -3.9697  -15.5858
 VCK  C7   C  CR16  0  -0.214  -27.2504  -1.2900  -15.0033
 VCK  C8   C  CR16  0  -0.288  -27.7644  -0.5297  -13.9653
 VCK  C9   C  CR6   0   0.174  -27.0380  -0.3247  -12.7954
 VCK  C10  C  CR16  0  -0.297  -25.7805  -0.9131  -12.6736
 VCK  C11  C  CR16  0  -0.206  -25.2607  -1.6885  -13.6957
 VCK  C12  C  CH1   0  -0.485  -27.5989   0.5891  -11.7275
 VCK  C13  C  CH2   0  -0.583  -27.2692   0.1430  -10.3119
 VCK  C14  C  C     0   0.583  -27.9447   1.0241   -9.2805
 VCK  C21  C  CR6   0   0.380  -27.5480   3.9711  -13.4042
 VCK  C22  C  CR16  0  -0.331  -28.6008   4.6014  -14.0710
 VCK  C24  C  CR6   0   0.014  -27.1678   6.4194  -14.7495
 VCK  C27  C  CT    0  -0.197  -26.8879   7.7277  -15.4808
 VCK  O28  O  OH1   0  -0.647  -25.7172   8.3481  -15.0592
 VCK  C33  C  CT    0   1.027  -28.0400   8.7557  -15.3016
 VCK  S3   S  S     0   1.218  -25.3100  -2.8306  -16.1778
 VCK  C6   C  CR6   0  -0.215  -25.9954  -1.8608  -14.8605
 VCK  O15  O  O     0  -0.489  -28.3783   2.1349   -9.5588
 VCK  N16  N  NH1   0  -0.636  -28.0122   0.5044   -8.0490
 VCK  C17  C  CH3   0  -0.515  -28.5827   1.2145   -6.9289
 VCK  C18  C  C     0   0.584  -27.0246   1.9744  -12.0222
 VCK  O19  O  O     0  -0.449  -25.9083   2.2883  -11.6631
 VCK  N20  N  NH1   0  -0.741  -27.8282   2.7505  -12.7952
 VCK  C23  C  CR16  0  -0.271  -28.4157   5.7970  -14.7354
 VCK  C25  C  CR16  0  -0.273  -26.1205   5.7805  -14.0942
 VCK  C26  C  CR16  0  -0.301  -26.2951   4.5811  -13.4211
 VCK  C29  C  CT    0   1.031  -26.6242   7.4187  -16.9730
 VCK  F30  F  F     0  -0.291  -25.5656   6.6199  -17.0828
 VCK  F31  F  F     0  -0.291  -27.6571   6.8017  -17.5446
 VCK  F32  F  F     0  -0.296  -26.3679   8.5173  -17.6843
 VCK  F34  F  F     0  -0.291  -27.6898   9.9588  -15.7483
 VCK  F35  F  F     0  -0.296  -29.1687   8.4199  -15.9302
 VCK  F36  F  F     0  -0.296  -28.3226   8.8825  -14.0032
 VCK  H1   H  HCH3  0   0.264  -23.8850   0.0895  -17.9780
 VCK  H2   H  HCH3  0   0.249  -25.4152  -0.7207  -18.2917
 VCK  H3   H  HCH3  0   0.248  -25.1518   0.1281  -16.7610
 VCK  H4   H  HCH2  0   0.310  -23.6068  -2.3779  -17.6881
 VCK  H5   H  HCH2  0   0.298  -23.3469  -1.5422  -16.1541
 VCK  H6   H  HCR6  0   0.283  -27.8288  -1.4310  -15.9061
 VCK  H7   H  HCR6  0   0.269  -28.7476  -0.0881  -14.0738
 VCK  H8   H  HCR6  0   0.268  -25.1898  -0.7814  -11.7772
 VCK  H9   H  HCR6  0   0.285  -24.2862  -2.1444  -13.5775
 VCK  H10  H  HCH1  0   0.302  -28.6857   0.6076  -11.8420
 VCK  H11  H  HCH2  0   0.288  -27.5712  -0.8981  -10.1784
 VCK  H12  H  HCH2  0   0.287  -26.1924   0.1766  -10.1293
 VCK  H13  H  HCR6  0   0.278  -29.5837   4.1456  -14.0761
 VCK  H14  H  HOH1  0   0.477  -25.6808   8.3803  -14.0944
 VCK  H15  H  HNH1  0   0.406  -27.6508  -0.4216   -7.8900
 VCK  H16  H  HCH3  0   0.250  -28.5336   0.5720   -6.0545
 VCK  H17  H  HCH3  0   0.238  -28.0362   2.1324   -6.7097
 VCK  H18  H  HCH3  0   0.238  -29.6275   1.4718   -7.1054
 VCK  H19  H  HNH1  0   0.422  -28.7613   2.4022  -12.9582
 VCK  H20  H  HCR6  0   0.267  -29.2742   6.2193  -15.2348
 VCK  H21  H  HCR6  0   0.268  -25.1257   6.2048  -14.0955
 VCK  H22  H  HCR6  0   0.285  -25.4487   4.1334  -12.9281

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
 VCK  F31  C29  single    1.332  0.020  1.332
 VCK  O4   S3   double    1.462  0.020  1.462
 VCK  F32  C29  single    1.334  0.020  1.334
 VCK  C1   C2   single    1.516  0.020  1.516
 VCK  F30  C29  single    1.331  0.020  1.331
 VCK  C29  C27  single    1.546  0.020  1.546
 VCK  C2   S3   single    1.793  0.020  1.793
 VCK  S3   O5   double    1.462  0.020  1.462
 VCK  S3   C6   single    1.774  0.020  1.774
 VCK  F35  C33  single    1.335  0.020  1.335
 VCK  C7   C6   aromatic  1.386  0.020  1.386
 VCK  C7   C8   aromatic  1.385  0.020  1.385
 VCK  F34  C33  single    1.330  0.020  1.330
 VCK  C27  C33  single    1.554  0.020  1.554
 VCK  C27  C24  single    1.525  0.020  1.525
 VCK  C27  O28  single    1.390  0.020  1.390
 VCK  C23  C24  aromatic  1.395  0.020  1.395
 VCK  C23  C22  aromatic  1.380  0.020  1.380
 VCK  C6   C11  aromatic  1.388  0.020  1.388
 VCK  C33  F36  single    1.335  0.020  1.335
 VCK  C24  C25  aromatic  1.391  0.020  1.391
 VCK  C22  C21  aromatic  1.397  0.020  1.397
 VCK  C8   C9   aromatic  1.392  0.020  1.392
 VCK  C11  C10  aromatic  1.384  0.020  1.384
 VCK  C25  C26  aromatic  1.386  0.020  1.386
 VCK  C21  C26  aromatic  1.394  0.020  1.394
 VCK  C21  N20  single    1.393  0.020  1.393
 VCK  C9   C10  aromatic  1.394  0.020  1.394
 VCK  C9   C12  single    1.513  0.020  1.513
 VCK  N20  C18  single    1.359  0.020  1.359
 VCK  C18  O19  double    1.214  0.020  1.214
 VCK  C18  C12  single    1.528  0.020  1.528
 VCK  C12  C13  single    1.520  0.020  1.520
 VCK  C13  C14  single    1.515  0.020  1.515
 VCK  O15  C14  double    1.224  0.020  1.224
 VCK  C14  N16  single    1.338  0.020  1.338
 VCK  N16  C17  single    1.444  0.020  1.444
 VCK  C1   H1   single    0.970  0.020  1.090
 VCK  C1   H2   single    0.970  0.020  1.090
 VCK  C1   H3   single    0.970  0.020  1.090
 VCK  C2   H4   single    0.970  0.020  1.090
 VCK  C2   H5   single    0.970  0.020  1.090
 VCK  C7   H6   single    0.930  0.020  1.080
 VCK  C8   H7   single    0.930  0.020  1.080
 VCK  C10  H8   single    0.930  0.020  1.080
 VCK  C11  H9   single    0.930  0.020  1.080
 VCK  C12  H10  single    0.970  0.020  1.090
 VCK  C13  H11  single    0.970  0.020  1.090
 VCK  C13  H12  single    0.970  0.020  1.090
 VCK  C22  H13  single    0.930  0.020  1.080
 VCK  O28  H14  single    0.850  0.020  0.980
 VCK  N16  H15  single    0.860  0.020  1.020
 VCK  C17  H16  single    0.970  0.020  1.090
 VCK  C17  H17  single    0.970  0.020  1.090
 VCK  C17  H18  single    0.970  0.020  1.090
 VCK  N20  H19  single    0.860  0.020  1.020
 VCK  C23  H20  single    0.930  0.020  1.080
 VCK  C25  H21  single    0.930  0.020  1.080
 VCK  C26  H22  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
 VCK  H3   C1   H2   108.74  3.000
 VCK  H3   C1   H1   107.55  3.000
 VCK  H2   C1   H1   107.86  3.000
 VCK  H3   C1   C2   111.90  3.000
 VCK  H2   C1   C2   111.71  3.000
 VCK  H1   C1   C2   108.91  3.000
 VCK  H5   C2   H4   107.94  3.000
 VCK  H5   C2   S3   106.49  3.000
 VCK  H4   C2   S3   104.46  3.000
 VCK  H5   C2   C1   112.34  3.000
 VCK  H4   C2   C1   111.90  3.000
 VCK  S3   C2   C1   113.20  3.000
 VCK  H6   C7   C6   121.10  3.000
 VCK  H6   C7   C8   119.91  3.000
 VCK  C6   C7   C8   118.99  3.000
 VCK  H7   C8   C9   119.85  3.000
 VCK  H7   C8   C7   119.04  3.000
 VCK  C9   C8   C7   121.12  3.000
 VCK  C12  C9   C10  121.85  3.000
 VCK  C12  C9   C8   119.24  3.000
 VCK  C10  C9   C8   118.82  3.000
 VCK  H8   C10  C11  118.37  3.000
 VCK  H8   C10  C9   120.91  3.000
 VCK  C11  C10  C9   120.71  3.000
 VCK  H9   C11  C6   121.06  3.000
 VCK  H9   C11  C10  119.56  3.000
 VCK  C6   C11  C10  119.38  3.000
 VCK  H10  C12  C18  109.76  3.000
 VCK  H10  C12  C13  108.55  3.000
 VCK  C18  C12  C13  111.35  3.000
 VCK  H10  C12  C9   107.75  3.000
 VCK  C13  C12  C9   113.55  3.000
 VCK  C18  C12  C9   105.78  3.000
 VCK  H12  C13  H11  106.34  3.000
 VCK  H12  C13  C14  107.92  3.000
 VCK  H11  C13  C14  110.35  3.000
 VCK  H12  C13  C12  111.12  3.000
 VCK  H11  C13  C12  109.48  3.000
 VCK  C14  C13  C12  111.50  3.000
 VCK  N16  C14  O15  122.92  3.000
 VCK  N16  C14  C13  115.02  3.000
 VCK  O15  C14  C13  122.05  3.000
 VCK  C26  C21  N20  124.74  3.000
 VCK  N20  C21  C22  116.92  3.000
 VCK  C26  C21  C22  118.32  3.000
 VCK  H13  C22  C23  118.93  3.000
 VCK  H13  C22  C21  119.76  3.000
 VCK  C23  C22  C21  121.31  3.000
 VCK  C25  C24  C23  117.65  3.000
 VCK  C25  C24  C27  118.81  3.000
 VCK  C23  C24  C27  123.51  3.000
 VCK  C29  C27  C33  111.70  3.000
 VCK  C33  C27  O28  107.09  3.000
 VCK  C29  C27  O28  103.78  3.000
 VCK  O28  C27  C24  113.08  3.000
 VCK  C33  C27  C24  112.09  3.000
 VCK  C29  C27  C24  108.83  3.000
 VCK  H14  O28  C27  110.46  3.000
 VCK  F36  C33  F35  107.63  3.000
 VCK  F36  C33  F34  107.25  3.000
 VCK  F35  C33  F34  106.97  3.000
 VCK  F36  C33  C27  109.38  3.000
 VCK  F34  C33  C27  111.37  3.000
 VCK  F35  C33  C27  113.95  3.000
 VCK  C6   S3   O5   108.07  3.000
 VCK  C6   S3   O4   107.92  3.000
 VCK  O5   S3   O4   118.97  3.000
 VCK  C6   S3   C2   104.29  3.000
 VCK  O5   S3   C2   108.04  3.000
 VCK  O4   S3   C2   108.60  3.000
 VCK  S3   C6   C11  119.12  3.000
 VCK  C11  C6   C7   120.97  3.000
 VCK  S3   C6   C7   119.91  3.000
 VCK  H15  N16  C17  118.16  3.000
 VCK  H15  N16  C14  118.97  3.000
 VCK  C17  N16  C14  122.87  3.000
 VCK  H18  C17  H17  108.31  3.000
 VCK  H18  C17  H16  108.26  3.000
 VCK  H17  C17  H16  108.27  3.000
 VCK  H18  C17  N16  111.66  3.000
 VCK  H17  C17  N16  111.83  3.000
 VCK  H16  C17  N16  108.40  3.000
 VCK  N20  C18  O19  124.37  3.000
 VCK  O19  C18  C12  121.53  3.000
 VCK  N20  C18  C12  113.91  3.000
 VCK  H19  N20  C18  116.21  3.000
 VCK  H19  N20  C21  114.70  3.000
 VCK  C18  N20  C21  129.09  3.000
 VCK  H20  C23  C24  122.18  3.000
 VCK  H20  C23  C22  117.06  3.000
 VCK  C24  C23  C22  120.76  3.000
 VCK  H21  C25  C26  117.12  3.000
 VCK  H21  C25  C24  120.78  3.000
 VCK  C26  C25  C24  122.10  3.000
 VCK  H22  C26  C25  118.88  3.000
 VCK  H22  C26  C21  121.27  3.000
 VCK  C25  C26  C21  119.85  3.000
 VCK  F32  C29  F31  107.56  3.000
 VCK  F32  C29  F30  107.31  3.000
 VCK  F31  C29  F30  107.66  3.000
 VCK  F30  C29  C27  109.59  3.000
 VCK  F32  C29  C27  112.51  3.000
 VCK  F31  C29  C27  111.98  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
 VCK  CONST_01  C10  C11  C6   C7      0.00   0.0  0
 VCK  CONST_02  C10  C9   C8   C7      0.00   0.0  0
 VCK  CONST_03  C11  C6   C7   C8      0.00   0.0  0
 VCK  CONST_04  C11  C10  C9   C8      0.00   0.0  0
 VCK  CONST_05  C6   C7   C8   C9      0.00   0.0  0
 VCK  CONST_06  C6   C11  C10  C9      0.00   0.0  0
 VCK  CONST_07  C24  C23  C22  C21     0.00   0.0  0
 VCK  CONST_08  C24  C25  C26  C21     0.00   0.0  0
 VCK  CONST_09  C25  C24  C23  C22     0.00   0.0  0
 VCK  CONST_10  C25  C26  C21  C22     0.00   0.0  0
 VCK  CONST_11  C26  C25  C24  C23     0.00   0.0  0
 VCK  CONST_12  C26  C21  C22  C23     0.00   0.0  0
 VCK  CONST_13  C12  C9   C8   C7    180.00   0.0  0
 VCK  CONST_14  S3   C6   C7   C8    180.00   0.0  0
 VCK  CONST_15  S3   C6   C11  C10   180.00   0.0  0
 VCK  CONST_16  C12  C9   C10  C11   180.00   0.0  0
 VCK  CONST_17  C27  C24  C23  C22   180.00   0.0  0
 VCK  CONST_18  C26  C25  C24  C27   180.00   0.0  0
 VCK  CONST_19  C23  C22  C21  N20   180.00   0.0  0
 VCK  CONST_20  C25  C26  C21  N20   180.00   0.0  0
 VCK  CONST_21  H9   C11  C6   C7    180.00   0.0  0
 VCK  CONST_22  H8   C10  C9   C8    180.00   0.0  0
 VCK  CONST_23  H6   C7   C8   C9    180.00   0.0  0
 VCK  CONST_24  H9   C11  C10  C9    180.00   0.0  0
 VCK  CONST_25  H7   C8   C9   C10   180.00   0.0  0
 VCK  CONST_26  H6   C7   C6   C11   180.00   0.0  0
 VCK  CONST_27  H20  C23  C22  C21   180.00   0.0  0
 VCK  CONST_28  H21  C25  C26  C21   180.00   0.0  0
 VCK  CONST_29  H22  C26  C21  C22   180.00   0.0  0
 VCK  CONST_30  H13  C22  C23  C24   180.00   0.0  0
 VCK  CONST_31  H22  C26  C25  C24   180.00   0.0  0
 VCK  CONST_32  H7   C8   C7   C6    180.00   0.0  0
 VCK  CONST_33  H8   C10  C11  C6    180.00   0.0  0
 VCK  CONST_34  H21  C25  C24  C23   180.00   0.0  0
 VCK  CONST_35  H20  C23  C24  C25   180.00   0.0  0
 VCK  CONST_36  H13  C22  C21  C26   180.00   0.0  0
 VCK  CONST_37  C18  N20  C21  C22   180.00   0.0  0
 VCK  CONST_38  C26  C21  N20  C18     0.00   0.0  0
 VCK  CONST_39  H19  N20  C21  C22     0.00   0.0  0
 VCK  CONST_40  H19  N20  C21  C26   180.00   0.0  0
 VCK  CONST_41  C21  N20  C18  C12   180.00   0.0  0
 VCK  CONST_42  O19  C18  N20  C21     0.00   0.0  0
 VCK  CONST_43  C17  N16  C14  C13   180.00   0.0  0
 VCK  CONST_44  C17  N16  C14  O15     0.00   0.0  0
 VCK  CONST_45  H19  N20  C18  C12     0.00   0.0  0
 VCK  CONST_46  H15  N16  C14  C13     0.00   0.0  0
 VCK  CONST_47  H15  N16  C14  O15   180.00   0.0  0
 VCK  CONST_48  H19  N20  C18  O19   180.00   0.0  0
 VCK  Var_01    C7   C6   S3   C2    104.15  30.0  2
 VCK  Var_02    C11  C6   S3   C2    -75.98  30.0  2
 VCK  Var_03    C7   C6   S3   O4    -11.21  30.0  2
 VCK  Var_04    C11  C6   S3   O4    168.66  30.0  2
 VCK  Var_05    C7   C6   S3   O5   -141.07  30.0  2
 VCK  Var_06    C11  C6   S3   O5     38.80  30.0  2
 VCK  Var_07    C23  C24  C27  O28   162.89  30.0  2
 VCK  Var_08    C25  C24  C27  O28   -19.30  30.0  2
 VCK  Var_09    C23  C24  C27  C33    41.71  30.0  2
 VCK  Var_10    C25  C24  C27  C33  -140.48  30.0  2
 VCK  Var_11    C29  C27  C24  C23   -82.36  30.0  2
 VCK  Var_12    C29  C27  C24  C25    95.46  30.0  2
 VCK  Var_13    C6   S3   C2   C1    -62.34  30.0  3
 VCK  Var_14    F31  C29  C27  C24    58.79  30.0  2
 VCK  Var_15    F32  C29  C27  C24  -179.91  30.0  2
 VCK  Var_16    F30  C29  C27  C24   -60.61  30.0  2
 VCK  Var_17    F35  C33  C27  C24   -69.40  30.0  3
 VCK  Var_18    F34  C33  C27  C24   169.47  30.0  3
 VCK  Var_19    F36  C33  C27  C24    51.11  30.0  3
 VCK  Var_20    H4   C2   S3   C6    175.68  30.0  1
 VCK  Var_21    H5   C2   S3   C6     61.59  30.0  1
 VCK  Var_22    O4   S3   C2   C1     52.54  30.0  3
 VCK  Var_23    O5   S3   C2   C1   -177.15  30.0  3
 VCK  Var_24    O15  C14  C13  C12   -18.25  30.0  3
 VCK  Var_25    N16  C14  C13  C12   162.64  30.0  3
 VCK  Var_26    F31  C29  C27  O28   179.46  30.0  2
 VCK  Var_27    F32  C29  C27  O28   -59.24  30.0  2
 VCK  Var_28    F30  C29  C27  O28    60.06  30.0  2
 VCK  Var_29    F35  C33  C27  O28   166.03  30.0  3
 VCK  Var_30    F34  C33  C27  O28    44.91  30.0  3
 VCK  Var_31    F36  C33  C27  O28   -73.46  30.0  3
 VCK  Var_32    F31  C29  C27  C33   -65.50  30.0  2
 VCK  Var_33    F32  C29  C27  C33    55.80  30.0  2
 VCK  Var_34    F30  C29  C27  C33   175.10  30.0  2
 VCK  Var_35    F35  C33  C27  C29    53.04  30.0  3
 VCK  Var_36    F34  C33  C27  C29   -68.08  30.0  3
 VCK  Var_37    F36  C33  C27  C29   173.55  30.0  3
 VCK  Var_38    H4   C2   S3   O4    -69.44  30.0  1
 VCK  Var_39    H5   C2   S3   O4    176.47  30.0  1
 VCK  Var_40    H4   C2   S3   O5     60.87  30.0  1
 VCK  Var_41    H5   C2   S3   O5    -53.22  30.0  1
 VCK  Var_42    H16  C17  N16  C14   178.97  30.0  3
 VCK  Var_43    H17  C17  N16  C14   -61.75  30.0  3
 VCK  Var_44    H18  C17  N16  C14    59.80  30.0  3
 VCK  Var_45    H1   C1   C2   S3   -178.48  30.0  3
 VCK  Var_46    H2   C1   C2   S3    -59.45  30.0  3
 VCK  Var_47    H3   C1   C2   S3     62.74  30.0  3
 VCK  Var_48    H11  C13  C14  O15  -140.14  30.0  2
 VCK  Var_49    H12  C13  C14  O15   104.05  30.0  2
 VCK  Var_50    H11  C13  C14  N16    40.75  30.0  2
 VCK  Var_51    H12  C13  C14  N16   -75.06  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
 VCK  chir_01  C12  C9  C18  C13  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
 VCK  plan-1  C7   0.020
 VCK  plan-1  C8   0.020
 VCK  plan-1  C9   0.020
 VCK  plan-1  C10  0.020
 VCK  plan-1  C11  0.020
 VCK  plan-1  C12  0.020
 VCK  plan-1  S3   0.020
 VCK  plan-1  C6   0.020
 VCK  plan-1  H6   0.020
 VCK  plan-1  H7   0.020
 VCK  plan-1  H8   0.020
 VCK  plan-1  H9   0.020
 VCK  plan-2  C21  0.020
 VCK  plan-2  C22  0.020
 VCK  plan-2  C24  0.020
 VCK  plan-2  C27  0.020
 VCK  plan-2  N20  0.020
 VCK  plan-2  C23  0.020
 VCK  plan-2  C25  0.020
 VCK  plan-2  C26  0.020
 VCK  plan-2  H13  0.020
 VCK  plan-2  H20  0.020
 VCK  plan-2  H21  0.020
 VCK  plan-2  H22  0.020
 VCK  plan-3  C13  0.020
 VCK  plan-3  C14  0.020
 VCK  plan-3  O15  0.020
 VCK  plan-3  N16  0.020
 VCK  plan-3  C17  0.020
 VCK  plan-3  H15  0.020
 VCK  plan-4  C12  0.020
 VCK  plan-4  C21  0.020
 VCK  plan-4  C18  0.020
 VCK  plan-4  O19  0.020
 VCK  plan-4  N20  0.020
 VCK  plan-4  H19  0.020

