# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 12:58:33 2021
#   Inital geometry file: a 156 line input string
#   Ligand name: 1-[3-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOc1cc2c(cc1n3c4ccc(cc4nc3C(F)(F)F)C(O)=O)C(C)(C)CCC2(C)C
#
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
 WZ6  WZ6  '1-[3-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid'  ligand  67  36  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WZ6
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
 WZ6  F2   F  F     0  -0.304   2.4749  34.0434  29.7849
 WZ6  C8   C  CT    0   1.064   1.5451  33.1379  29.4672
 WZ6  F    F  F     0  -0.288   1.5723  32.9679  28.1527
 WZ6  F1   F  F     0  -0.304   0.3585  33.6552  29.7965
 WZ6  C    C  CR5   0   0.194   1.7810  31.8376  30.1712
 WZ6  N1   N  N     0  -0.444   2.0505  30.7312  29.5570
 WZ6  C2   C  CR56  0   0.172   2.1713  29.7992  30.5592
 WZ6  C3   C  CR16  0  -0.343   2.4484  28.4400  30.4838
 WZ6  C4   C  CR6   0  -0.102   2.5011  27.7222  31.6695
 WZ6  C7   C  C     0   0.541   2.7940  26.2714  31.5810
 WZ6  O1   O  OH1   0  -0.595   2.8230  25.6737  32.7640
 WZ6  O    O  O     0  -0.441   2.9871  25.6853  30.5418
 WZ6  C5   C  CR16  0  -0.276   2.2816  28.3548  32.9124
 WZ6  C6   C  CR16  0  -0.275   2.0090  29.7029  33.0017
 WZ6  C1   C  CR56  0   0.363   1.9605  30.4067  31.8043
 WZ6  N    N  NR5   0  -0.634   1.7228  31.7258  31.5305
 WZ6  C10  C  CR6   0   0.137   1.3980  32.7157  32.4926
 WZ6  C11  C  CR6   0   0.408   0.1093  32.7324  33.0305
 WZ6  O2   O  O2    0  -0.472  -0.7542  31.8337  32.5274
 WZ6  C23  C  CH2   0  -0.243  -1.9923  31.5966  33.1798
 WZ6  C24  C  CH2   0  -0.195  -1.7933  30.7355  34.4269
 WZ6  O3   O  O2    0  -0.486  -2.9956  30.5290  35.1180
 WZ6  C25  C  CH2   0  -0.154  -3.8458  29.5496  34.5508
 WZ6  C26  C  CH3   0  -0.687  -5.0205  29.3303  35.4774
 WZ6  C12  C  CR16  0  -0.442  -0.1654  33.6599  34.0205
 WZ6  C13  C  CR6   0   0.154   0.7955  34.5699  34.4736
 WZ6  C14  C  CT    0  -0.174   0.3883  35.5379  35.5775
 WZ6  C21  C  CH3   0  -0.652  -0.3578  34.8108  36.7037
 WZ6  C22  C  CH3   0  -0.633  -0.5368  36.6089  34.9817
 WZ6  C15  C  CH2   0  -0.426   1.6292  36.1954  36.1897
 WZ6  C16  C  CH2   0  -0.427   2.6053  36.6840  35.1389
 WZ6  C17  C  CT    0  -0.171   3.1801  35.5382  34.3003
 WZ6  C20  C  CH3   0  -0.635   4.2384  34.7737  35.1062
 WZ6  C19  C  CH3   0  -0.647   3.8411  36.1501  33.0601
 WZ6  C18  C  CR6   0   0.112   2.0709  34.5739  33.8978
 WZ6  C9   C  CR16  0  -0.300   2.3482  33.6152  32.9244
 WZ6  H1   H  HCR6  0   0.274   2.6152  27.9619  29.5280
 WZ6  H2   H  HOH1  0   0.488   3.0126  24.7304  32.6521
 WZ6  H3   H  HCR6  0   0.275   2.3253  27.7779  33.8249
 WZ6  H4   H  HCR6  0   0.278   1.8436  30.1803  33.9580
 WZ6  H5   H  HCH2  0   0.238  -2.5066  32.5292  33.4289
 WZ6  H6   H  HCH2  0   0.267  -2.6039  31.0776  32.4424
 WZ6  H7   H  HCH2  0   0.214  -1.3245  29.7847  34.1382
 WZ6  H8   H  HCH2  0   0.239  -1.1127  31.2341  35.1225
 WZ6  H9   H  HCH2  0   0.204  -3.2950  28.6108  34.4061
 WZ6  H10  H  HCH2  0   0.206  -4.2091  29.8603  33.5636
 WZ6  H11  H  HCH3  0   0.232  -5.6900  28.5829  35.0522
 WZ6  H12  H  HCH3  0   0.229  -4.6958  28.9732  36.4552
 WZ6  H13  H  HCH3  0   0.230  -5.5914  30.2490  35.6168
 WZ6  H14  H  HCR6  0   0.270  -1.1526  33.6955  34.4601
 WZ6  H15  H  HCH3  0   0.235  -0.5028  35.4919  37.5443
 WZ6  H16  H  HCH3  0   0.230  -1.3457  34.4606  36.4022
 WZ6  H17  H  HCH3  0   0.233   0.2096  33.9514  37.0644
 WZ6  H18  H  HCH3  0   0.228  -0.8445  37.3136  35.7572
 WZ6  H19  H  HCH3  0   0.233  -0.0507  37.1768  34.1873
 WZ6  H20  H  HCH3  0   0.231  -1.4392  36.1630  34.5599
 WZ6  H21  H  HCH2  0   0.230   2.1274  35.4820  36.8546
 WZ6  H22  H  HCH2  0   0.235   1.3078  37.0258  36.8240
 WZ6  H23  H  HCH2  0   0.235   3.4289  37.2267  35.6105
 WZ6  H24  H  HCH2  0   0.230   2.1097  37.4035  34.4792
 WZ6  H25  H  HCH3  0   0.231   3.8299  34.3783  36.0370
 WZ6  H26  H  HCH3  0   0.230   4.6347  33.9299  34.5391
 WZ6  H27  H  HCH3  0   0.226   5.0773  35.4272  35.3553
 WZ6  H28  H  HCH3  0   0.232   4.5788  36.8961  33.3634
 WZ6  H29  H  HCH3  0   0.230   4.3651  35.4144  32.4487
 WZ6  H30  H  HCH3  0   0.230   3.1050  36.6478  32.4265
 WZ6  H31  H  HCR6  0   0.262   3.3396  33.5505  32.4947

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
 WZ6  F    C8   single    1.326  0.020  1.326
 WZ6  O    C7   double    1.209  0.020  1.209
 WZ6  N1   C2   aromatic  1.374  0.020  1.374
 WZ6  N1   C    aromatic  1.294  0.020  1.294
 WZ6  C3   C2   aromatic  1.389  0.020  1.389
 WZ6  C3   C4   aromatic  1.387  0.020  1.387
 WZ6  C8   F2   single    1.336  0.020  1.336
 WZ6  C8   C    single    1.497  0.020  1.497
 WZ6  C8   F1   single    1.336  0.020  1.336
 WZ6  C2   C1   aromatic  1.401  0.020  1.401
 WZ6  C    N    aromatic  1.365  0.020  1.365
 WZ6  C7   C4   single    1.483  0.020  1.483
 WZ6  C7   O1   single    1.326  0.020  1.326
 WZ6  C4   C5   aromatic  1.412  0.020  1.412
 WZ6  N    C1   aromatic  1.368  0.020  1.368
 WZ6  N    C10  single    1.418  0.020  1.418
 WZ6  C1   C6   aromatic  1.390  0.020  1.390
 WZ6  C26  C25  single    1.512  0.020  1.512
 WZ6  C19  C17  single    1.533  0.020  1.533
 WZ6  C5   C6   aromatic  1.378  0.020  1.378
 WZ6  C9   C10  aromatic  1.378  0.020  1.378
 WZ6  C9   C18  aromatic  1.394  0.020  1.394
 WZ6  C10  C11  aromatic  1.397  0.020  1.397
 WZ6  C25  O3   single    1.416  0.020  1.416
 WZ6  C17  C18  single    1.524  0.020  1.524
 WZ6  C17  C20  single    1.534  0.020  1.534
 WZ6  C17  C16  single    1.532  0.020  1.532
 WZ6  C18  C13  aromatic  1.399  0.020  1.399
 WZ6  C23  O2   single    1.419  0.020  1.419
 WZ6  C23  C24  single    1.529  0.020  1.529
 WZ6  O3   C24  single    1.402  0.020  1.402
 WZ6  C11  O2   single    1.344  0.020  1.344
 WZ6  C11  C12  aromatic  1.384  0.020  1.384
 WZ6  C16  C15  single    1.515  0.020  1.515
 WZ6  C13  C12  aromatic  1.399  0.020  1.399
 WZ6  C13  C14  single    1.524  0.020  1.524
 WZ6  C22  C14  single    1.536  0.020  1.536
 WZ6  C14  C15  single    1.532  0.020  1.532
 WZ6  C14  C21  single    1.534  0.020  1.534
 WZ6  C3   H1   single    0.930  0.020  1.080
 WZ6  O1   H2   single    0.850  0.020  0.980
 WZ6  C5   H3   single    0.930  0.020  1.080
 WZ6  C6   H4   single    0.930  0.020  1.080
 WZ6  C23  H5   single    0.970  0.020  1.090
 WZ6  C23  H6   single    0.970  0.020  1.090
 WZ6  C24  H7   single    0.970  0.020  1.090
 WZ6  C24  H8   single    0.970  0.020  1.090
 WZ6  C25  H9   single    0.970  0.020  1.090
 WZ6  C25  H10  single    0.970  0.020  1.090
 WZ6  C26  H11  single    0.970  0.020  1.090
 WZ6  C26  H12  single    0.970  0.020  1.090
 WZ6  C26  H13  single    0.970  0.020  1.090
 WZ6  C12  H14  single    0.930  0.020  1.080
 WZ6  C21  H15  single    0.970  0.020  1.090
 WZ6  C21  H16  single    0.970  0.020  1.090
 WZ6  C21  H17  single    0.970  0.020  1.090
 WZ6  C22  H18  single    0.970  0.020  1.090
 WZ6  C22  H19  single    0.970  0.020  1.090
 WZ6  C22  H20  single    0.970  0.020  1.090
 WZ6  C15  H21  single    0.970  0.020  1.090
 WZ6  C15  H22  single    0.970  0.020  1.090
 WZ6  C16  H23  single    0.970  0.020  1.090
 WZ6  C16  H24  single    0.970  0.020  1.090
 WZ6  C20  H25  single    0.970  0.020  1.090
 WZ6  C20  H26  single    0.970  0.020  1.090
 WZ6  C20  H27  single    0.970  0.020  1.090
 WZ6  C19  H28  single    0.970  0.020  1.090
 WZ6  C19  H29  single    0.970  0.020  1.090
 WZ6  C19  H30  single    0.970  0.020  1.090
 WZ6  C9   H31  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
 WZ6  C    C8   F1   111.12  3.000
 WZ6  F1   C8   F    108.20  3.000
 WZ6  C    C8   F    110.58  3.000
 WZ6  F1   C8   F2   107.28  3.000
 WZ6  C    C8   F2   111.54  3.000
 WZ6  F    C8   F2   107.96  3.000
 WZ6  N    C    N1   114.30  3.000
 WZ6  N    C    C8   122.18  3.000
 WZ6  N1   C    C8   123.52  3.000
 WZ6  C2   N1   C    104.60  3.000
 WZ6  C1   C2   C3   120.16  3.000
 WZ6  C1   C2   N1   109.93  3.000
 WZ6  C3   C2   N1   129.91  3.000
 WZ6  H1   C3   C4   121.39  3.000
 WZ6  H1   C3   C2   120.74  3.000
 WZ6  C4   C3   C2   117.87  3.000
 WZ6  C5   C4   C7   121.45  3.000
 WZ6  C5   C4   C3   120.98  3.000
 WZ6  C7   C4   C3   117.57  3.000
 WZ6  O    C7   O1   123.04  3.000
 WZ6  O1   C7   C4   113.09  3.000
 WZ6  O    C7   C4   123.87  3.000
 WZ6  H2   O1   C7   109.89  3.000
 WZ6  H3   C5   C6   118.39  3.000
 WZ6  H3   C5   C4   119.87  3.000
 WZ6  C6   C5   C4   121.74  3.000
 WZ6  H4   C6   C1   122.20  3.000
 WZ6  H4   C6   C5   121.28  3.000
 WZ6  C1   C6   C5   116.52  3.000
 WZ6  N    C1   C6   131.82  3.000
 WZ6  C6   C1   C2   122.73  3.000
 WZ6  N    C1   C2   105.45  3.000
 WZ6  C10  N    C1   125.24  3.000
 WZ6  C10  N    C    128.91  3.000
 WZ6  C1   N    C    105.72  3.000
 WZ6  C9   C10  C11  120.52  3.000
 WZ6  C11  C10  N    118.75  3.000
 WZ6  C9   C10  N    120.69  3.000
 WZ6  C12  C11  O2   126.03  3.000
 WZ6  C12  C11  C10  117.82  3.000
 WZ6  O2   C11  C10  116.15  3.000
 WZ6  C23  O2   C11  120.01  3.000
 WZ6  H6   C23  H5   107.24  3.000
 WZ6  H6   C23  C24  110.91  3.000
 WZ6  H5   C23  C24  110.84  3.000
 WZ6  H6   C23  O2   104.96  3.000
 WZ6  H5   C23  O2   111.87  3.000
 WZ6  C24  C23  O2   110.82  3.000
 WZ6  H8   C24  H7   107.22  3.000
 WZ6  H8   C24  O3   106.70  3.000
 WZ6  H7   C24  O3   111.59  3.000
 WZ6  H8   C24  C23  110.07  3.000
 WZ6  H7   C24  C23  109.19  3.000
 WZ6  O3   C24  C23  111.93  3.000
 WZ6  C25  O3   C24  114.80  3.000
 WZ6  H10  C25  H9   106.84  3.000
 WZ6  H10  C25  C26  109.59  3.000
 WZ6  H9   C25  C26  110.28  3.000
 WZ6  H10  C25  O3   111.32  3.000
 WZ6  H9   C25  O3   110.06  3.000
 WZ6  C26  C25  O3   108.75  3.000
 WZ6  H13  C26  H12  108.50  3.000
 WZ6  H13  C26  H11  107.82  3.000
 WZ6  H12  C26  H11  107.95  3.000
 WZ6  H13  C26  C25  111.27  3.000
 WZ6  H12  C26  C25  111.44  3.000
 WZ6  H11  C26  C25  109.73  3.000
 WZ6  H14  C12  C13  118.30  3.000
 WZ6  H14  C12  C11  119.61  3.000
 WZ6  C13  C12  C11  122.09  3.000
 WZ6  C18  C13  C14  122.68  3.000
 WZ6  C14  C13  C12  117.67  3.000
 WZ6  C18  C13  C12  119.65  3.000
 WZ6  C15  C14  C22  110.10  3.000
 WZ6  C15  C14  C21  107.70  3.000
 WZ6  C22  C14  C21  108.81  3.000
 WZ6  C21  C14  C13  111.14  3.000
 WZ6  C15  C14  C13  110.23  3.000
 WZ6  C22  C14  C13  108.84  3.000
 WZ6  H17  C21  H16  108.03  3.000
 WZ6  H17  C21  H15  107.81  3.000
 WZ6  H16  C21  H15  107.03  3.000
 WZ6  H17  C21  C14  111.29  3.000
 WZ6  H16  C21  C14  112.94  3.000
 WZ6  H15  C21  C14  109.52  3.000
 WZ6  H20  C22  H19  107.44  3.000
 WZ6  H20  C22  H18  107.76  3.000
 WZ6  H19  C22  H18  107.87  3.000
 WZ6  H20  C22  C14  111.29  3.000
 WZ6  H19  C22  C14  112.16  3.000
 WZ6  H18  C22  C14  110.13  3.000
 WZ6  H22  C15  H21  106.04  3.000
 WZ6  H22  C15  C16  110.30  3.000
 WZ6  H21  C15  C16  109.76  3.000
 WZ6  H22  C15  C14  108.65  3.000
 WZ6  H21  C15  C14  109.36  3.000
 WZ6  C16  C15  C14  112.52  3.000
 WZ6  H24  C16  H23  105.94  3.000
 WZ6  H24  C16  C17  109.36  3.000
 WZ6  H23  C16  C17  108.95  3.000
 WZ6  H24  C16  C15  109.77  3.000
 WZ6  H23  C16  C15  110.26  3.000
 WZ6  C17  C16  C15  112.35  3.000
 WZ6  C18  C17  C19  110.66  3.000
 WZ6  C18  C17  C20  108.99  3.000
 WZ6  C19  C17  C20  109.06  3.000
 WZ6  C20  C17  C16  110.12  3.000
 WZ6  C18  C17  C16  110.17  3.000
 WZ6  C19  C17  C16  107.83  3.000
 WZ6  H27  C20  H26  107.60  3.000
 WZ6  H27  C20  H25  108.06  3.000
 WZ6  H26  C20  H25  107.41  3.000
 WZ6  H27  C20  C17  110.57  3.000
 WZ6  H26  C20  C17  111.27  3.000
 WZ6  H25  C20  C17  111.75  3.000
 WZ6  H30  C19  H29  107.83  3.000
 WZ6  H30  C19  H28  107.78  3.000
 WZ6  H29  C19  H28  106.97  3.000
 WZ6  H30  C19  C17  111.16  3.000
 WZ6  H29  C19  C17  113.04  3.000
 WZ6  H28  C19  C17  109.83  3.000
 WZ6  C9   C18  C17  118.35  3.000
 WZ6  C17  C18  C13  123.81  3.000
 WZ6  C9   C18  C13  117.81  3.000
 WZ6  H31  C9   C18  120.03  3.000
 WZ6  H31  C9   C10  117.92  3.000
 WZ6  C18  C9   C10  122.05  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
 WZ6  CONST_01  C3   C2   N1   C     180.00   0.0  0
 WZ6  CONST_02  C1   C2   N1   C       0.00   0.0  0
 WZ6  CONST_03  C2   C1   N    C       0.00   0.0  0
 WZ6  CONST_04  C6   C1   N    C     180.00   0.0  0
 WZ6  CONST_07  C4   C3   C2   N1    180.00   0.0  0
 WZ6  CONST_08  N    C1   C2   N1      0.00   0.0  0
 WZ6  CONST_09  C6   C1   C2   N1    180.00   0.0  0
 WZ6  CONST_10  C1   N    C    N1      0.00   0.0  0
 WZ6  CONST_11  C10  N    C    N1    180.00   0.0  0
 WZ6  CONST_12  N    C    N1   C2      0.00   0.0  0
 WZ6  CONST_13  C5   C4   C3   C2      0.00   0.0  0
 WZ6  CONST_14  C10  N    C1   C2    180.00   0.0  0
 WZ6  CONST_15  C5   C6   C1   C2      0.00   0.0  0
 WZ6  CONST_16  N    C1   C2   C3    180.00   0.0  0
 WZ6  CONST_17  C6   C1   C2   C3      0.00   0.0  0
 WZ6  CONST_18  C6   C5   C4   C3      0.00   0.0  0
 WZ6  CONST_19  C1   C2   C3   C4      0.00   0.0  0
 WZ6  CONST_20  C1   C6   C5   C4      0.00   0.0  0
 WZ6  CONST_21  N    C1   C6   C5    180.00   0.0  0
 WZ6  CONST_22  C10  N    C1   C6      0.00   0.0  0
 WZ6  CONST_25  C18  C9   C10  N     180.00   0.0  0
 WZ6  CONST_26  C12  C11  C10  N     180.00   0.0  0
 WZ6  CONST_27  C13  C18  C9   C10     0.00   0.0  0
 WZ6  CONST_28  C13  C12  C11  C10     0.00   0.0  0
 WZ6  CONST_29  C18  C9   C10  C11     0.00   0.0  0
 WZ6  CONST_30  C18  C13  C12  C11     0.00   0.0  0
 WZ6  CONST_31  C9   C10  C11  C12     0.00   0.0  0
 WZ6  CONST_32  C9   C18  C13  C12     0.00   0.0  0
 WZ6  CONST_33  C2   N1   C    C8    180.00   0.0  0
 WZ6  CONST_34  C1   N    C    C8    180.00   0.0  0
 WZ6  CONST_35  C10  N    C    C8      0.00   0.0  0
 WZ6  CONST_36  C7   C4   C3   C2    180.00   0.0  0
 WZ6  CONST_37  C6   C5   C4   C7    180.00   0.0  0
 WZ6  CONST_38  O2   C11  C10  N       0.00   0.0  0
 WZ6  CONST_39  C9   C10  C11  O2    180.00   0.0  0
 WZ6  CONST_40  C13  C12  C11  O2    180.00   0.0  0
 WZ6  CONST_41  H1   C3   C2   N1      0.00   0.0  0
 WZ6  CONST_42  H4   C6   C1   C2    180.00   0.0  0
 WZ6  CONST_43  H3   C5   C4   C3    180.00   0.0  0
 WZ6  CONST_44  H31  C9   C10  N       0.00   0.0  0
 WZ6  CONST_45  H14  C12  C11  C10   180.00   0.0  0
 WZ6  CONST_46  H2   O1   C7   C4    180.00   0.0  0
 WZ6  Var_01    C15  C14  C13  C12   165.49  30.0  1
 WZ6  Var_02    C16  C17  C18  C13   -13.91  30.0  1
 WZ6  Var_03    C16  C15  C14  C13    45.99  30.0  1
 WZ6  Var_04    C17  C16  C15  C14   -63.48  30.0  1
 WZ6  Var_05    C18  C17  C16  C15    44.35  30.0  1
 WZ6  Var_06    N1   C    C8   F2   -116.39  30.0  2
 WZ6  Var_07    O    C7   C4   C3     -0.03  30.0  2
 WZ6  Var_08    C12  C11  O2   C23   -12.33  30.0  2
 WZ6  Var_09    H18  C22  C14  C13   179.82  30.0  3
 WZ6  Var_10    H15  C21  C14  C13   171.47  30.0  3
 WZ6  Var_11    H28  C19  C17  C16    55.03  30.0  3
 WZ6  Var_12    H25  C20  C17  C16    57.85  30.0  3
 WZ6  Var_13    C24  C23  O2   C11   -76.42  30.0  1
 WZ6  Var_14    O3   C24  C23  O2    177.74  30.0  3
 WZ6  Var_15    C26  C25  O3   C24   173.90  30.0  2
 WZ6  Var_16    H11  C26  C25  O3    179.61  30.0  3

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
 WZ6  plan-1  C8   0.020
 WZ6  plan-1  C    0.020
 WZ6  plan-1  N1   0.020
 WZ6  plan-1  C2   0.020
 WZ6  plan-1  C3   0.020
 WZ6  plan-1  C4   0.020
 WZ6  plan-1  C7   0.020
 WZ6  plan-1  C5   0.020
 WZ6  plan-1  C6   0.020
 WZ6  plan-1  C1   0.020
 WZ6  plan-1  N    0.020
 WZ6  plan-1  C10  0.020
 WZ6  plan-1  H1   0.020
 WZ6  plan-1  H3   0.020
 WZ6  plan-1  H4   0.020
 WZ6  plan-2  N    0.020
 WZ6  plan-2  C10  0.020
 WZ6  plan-2  C11  0.020
 WZ6  plan-2  O2   0.020
 WZ6  plan-2  C12  0.020
 WZ6  plan-2  C13  0.020
 WZ6  plan-2  C14  0.020
 WZ6  plan-2  C17  0.020
 WZ6  plan-2  C18  0.020
 WZ6  plan-2  C9   0.020
 WZ6  plan-2  H14  0.020
 WZ6  plan-2  H31  0.020
 WZ6  plan-3  C4   0.020
 WZ6  plan-3  C7   0.020
 WZ6  plan-3  O1   0.020
 WZ6  plan-3  O    0.020
 WZ6  plan-3  H2   0.020

