# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 14:45:03 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: N-{5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl}-2-(4-fluorophenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(=O)N1C[C@H](CO)[C@H](C1)c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)Cc4ccc(Cl)cc4
#
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
 UEK  UEK  N-{5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl}-2-(4-fluorophenyl)acetamide  ligand  68  38  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UEK
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
 UEK  CL1   CL  CL    0  -0.139  -11.7334  -1.5714   1.7252
 UEK  C26   C   CR6   0  -0.060  -10.1900  -1.4234   0.9427
 UEK  C25   C   CR16  0  -0.198   -9.9059  -0.2863   0.2042
 UEK  C24   C   CR16  0  -0.320   -8.6708  -0.1817  -0.4198
 UEK  C27   C   CR16  0  -0.201   -9.2629  -2.4469   1.0627
 UEK  C28   C   CR16  0  -0.313   -8.0331  -2.3190   0.4339
 UEK  C23   C   CR6   0   0.179   -7.7165  -1.1906  -0.3178
 UEK  C22   C   CH2   0  -0.521   -6.3781  -1.0408  -0.9784
 UEK  C     C   CH1   0  -0.077   -5.3612  -0.2969  -0.1038
 UEK  N     N   NH2   0  -0.779   -5.1492  -1.0353   1.1274
 UEK  C1    C   CH2   0  -0.603   -4.0899  -0.0519  -0.9224
 UEK  C2    C   C     0   0.570   -3.0511   0.7681  -0.1870
 UEK  O     O   O     0  -0.512   -3.3351   1.4593   0.7874
 UEK  N1    N   NT    0  -0.483   -1.7964   0.7105  -0.6597
 UEK  C7    C   CH2   0  -0.220   -0.7051   1.4127  -0.0036
 UEK  C6    C   CH1   0  -0.412    0.5377   0.7904  -0.6371
 UEK  C4    C   CH1   0  -0.296    0.0672   0.4798  -2.0633
 UEK  C5    C   CH2   0  -0.129    0.9629  -0.5052  -2.7796
 UEK  O1    O   OH1   0  -0.670    0.4096  -0.7782  -4.0466
 UEK  C3    C   CH2   0  -0.250   -1.3567  -0.0235  -1.8411
 UEK  C8    C   CR6   0   0.219    1.7772   1.6322  -0.5360
 UEK  C21   C   CR16  0  -0.375    2.8987   1.1278   0.1078
 UEK  C12   C   CR6   0   0.461    4.0737   1.8696   0.2198
 UEK  C11   C   CR6   0  -0.144    4.0938   3.1534  -0.3238
 UEK  CL    CL  CL    0  -0.111    5.5310   4.1143  -0.2100
 UEK  C10   C   CR16  0  -0.193    2.9785   3.6796  -0.9558
 UEK  C9    C   CR16  0  -0.346    1.8287   2.9191  -1.0682
 UEK  N2    N   NH1   0  -0.750    5.2003   1.3770   0.8845
 UEK  C13   C   C     0   0.553    5.6835   0.1069   0.8069
 UEK  O2    O   O     0  -0.446    5.1715  -0.7680   0.1407
 UEK  C14   C   CH2   0  -0.703    6.9187  -0.1146   1.6631
 UEK  C15   C   CR6   0   0.143    7.6461  -1.3740   1.3040
 UEK  C20   C   CR16  0  -0.280    8.6665  -1.3577   0.3582
 UEK  C19   C   CR16  0  -0.398    9.3376  -2.5198   0.0037
 UEK  C18   C   CR6   0   0.511    8.9700  -3.7036   0.6126
 UEK  F     F   F     0  -0.317    9.6166  -4.8346   0.2823
 UEK  C17   C   CR16  0  -0.399    7.9627  -3.7609   1.5560
 UEK  C16   C   CR16  0  -0.284    7.3046  -2.5869   1.8934
 UEK  H25   H   HCR6  0   0.275  -10.6360   0.5062   0.1102
 UEK  H27   H   HCR6  0   0.274   -9.4934  -3.3324   1.6401
 UEK  H24   H   HCR6  0   0.254   -8.4516   0.7059  -1.0017
 UEK  H28   H   HCR6  0   0.251   -7.3109  -3.1197   0.5297
 UEK  H221  H   HCH2  0   0.243   -5.9725  -2.0250  -1.2338
 UEK  H222  H   HCH2  0   0.249   -6.4925  -0.4998  -1.9212
 UEK  H     H   HCH1  0   0.235   -5.7949   0.6714   0.1638
 UEK  HN1   H   HNH2  0   0.333   -4.6898  -1.9164   0.9254
 UEK  HN2   H   HNH2  0   0.347   -4.5266  -0.5188   1.7349
 UEK  H11C  H   HCH2  0   0.259   -3.6714  -1.0154  -1.2302
 UEK  H12C  H   HCH2  0   0.274   -4.3381   0.4742  -1.8517
 UEK  H71C  H   HCH2  0   0.240   -0.7587   2.4885  -0.1979
 UEK  H72C  H   HCH2  0   0.259   -0.7309   1.2703   1.0766
 UEK  H31C  H   HCH2  0   0.241   -1.3645  -1.1036  -1.6560
 UEK  H32C  H   HCH2  0   0.261   -2.0010   0.1730  -2.6980
 UEK  H6    H   HCH1  0   0.272    0.7305  -0.1655  -0.1366
 UEK  H4    H   HCH1  0   0.258    0.0290   1.4126  -2.6375
 UEK  H51C  H   HCH2  0   0.210    1.9723  -0.0810  -2.8621
 UEK  H52C  H   HCH2  0   0.193    1.0492  -1.4157  -2.1703
 UEK  H1    H   HOH1  0   0.457    0.9506  -1.4483  -4.4740
 UEK  H21   H   HCR6  0   0.271    2.8533   0.1411   0.5466
 UEK  H9    H   HCR6  0   0.263    0.9703   3.3461  -1.5714
 UEK  H2    H   HNH1  0   0.409    5.7530   2.0475   1.3977
 UEK  H10   H   HCR6  0   0.283    3.0145   4.6791  -1.3671
 UEK  H141  H   HCH2  0   0.292    7.5822   0.7501   1.5876
 UEK  H142  H   HCH2  0   0.308    6.5861  -0.1478   2.7052
 UEK  H20   H   HCR6  0   0.263    8.9497  -0.4239  -0.1122
 UEK  H16   H   HCR6  0   0.262    6.5174  -2.6219   2.6361
 UEK  H19   H   HCR6  0   0.279   10.1322  -2.5020  -0.7303
 UEK  H17   H   HCR6  0   0.279    7.6992  -4.7013   2.0220

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
 UEK  CL1  C26   single    1.737  0.020  1.737
 UEK  C26  C25   aromatic  1.385  0.020  1.385
 UEK  C26  C27   aromatic  1.386  0.020  1.386
 UEK  C25  C24   aromatic  1.388  0.020  1.388
 UEK  C24  C23   aromatic  1.392  0.020  1.392
 UEK  C27  C28   aromatic  1.387  0.020  1.387
 UEK  C28  C23   aromatic  1.392  0.020  1.392
 UEK  C23  C22   single    1.500  0.020  1.500
 UEK  C22  C     single    1.534  0.020  1.534
 UEK  C    N     single    1.451  0.020  1.451
 UEK  C    C1    single    1.532  0.020  1.532
 UEK  C1   C2    single    1.514  0.020  1.514
 UEK  C2   O     double    1.228  0.020  1.228
 UEK  C2   N1    single    1.342  0.020  1.342
 UEK  N1   C7    single    1.454  0.020  1.454
 UEK  N1   C3    single    1.459  0.020  1.459
 UEK  C7   C6    single    1.527  0.020  1.527
 UEK  C6   C4    single    1.534  0.020  1.534
 UEK  C6   C8    single    1.502  0.020  1.502
 UEK  C4   C5    single    1.512  0.020  1.512
 UEK  C4   C3    single    1.526  0.020  1.526
 UEK  C5   O1    single    1.409  0.020  1.409
 UEK  C8   C21   aromatic  1.388  0.020  1.388
 UEK  C8   C9    aromatic  1.394  0.020  1.394
 UEK  C21  C12   aromatic  1.394  0.020  1.394
 UEK  C12  C11   aromatic  1.394  0.020  1.394
 UEK  C12  N2    single    1.398  0.020  1.398
 UEK  C11  CL    single    1.733  0.020  1.733
 UEK  C11  C10   aromatic  1.386  0.020  1.386
 UEK  C10  C9    aromatic  1.383  0.020  1.383
 UEK  N2   C13   single    1.361  0.020  1.361
 UEK  C13  O2    double    1.213  0.020  1.213
 UEK  C13  C14   single    1.519  0.020  1.519
 UEK  C14  C15   single    1.498  0.020  1.498
 UEK  C15  C20   aromatic  1.391  0.020  1.391
 UEK  C15  C16   aromatic  1.391  0.020  1.391
 UEK  C20  C19   aromatic  1.388  0.020  1.388
 UEK  C19  C18   aromatic  1.381  0.020  1.381
 UEK  C18  F     single    1.344  0.020  1.344
 UEK  C18  C17   aromatic  1.381  0.020  1.381
 UEK  C17  C16   aromatic  1.387  0.020  1.387
 UEK  C25  H25   single    0.930  0.020  1.080
 UEK  C27  H27   single    0.930  0.020  1.080
 UEK  C24  H24   single    0.930  0.020  1.080
 UEK  C28  H28   single    0.930  0.020  1.080
 UEK  C22  H221  single    0.970  0.020  1.090
 UEK  C22  H222  single    0.970  0.020  1.090
 UEK  C    H     single    0.970  0.020  1.090
 UEK  N    HN1   single    0.890  0.020  1.040
 UEK  N    HN2   single    0.890  0.020  1.040
 UEK  C1   H11C  single    0.970  0.020  1.090
 UEK  C1   H12C  single    0.970  0.020  1.090
 UEK  C7   H71C  single    0.970  0.020  1.090
 UEK  C7   H72C  single    0.970  0.020  1.090
 UEK  C3   H31C  single    0.970  0.020  1.090
 UEK  C3   H32C  single    0.970  0.020  1.090
 UEK  C6   H6    single    0.970  0.020  1.090
 UEK  C4   H4    single    0.970  0.020  1.090
 UEK  C5   H51C  single    0.970  0.020  1.090
 UEK  C5   H52C  single    0.970  0.020  1.090
 UEK  O1   H1    single    0.850  0.020  0.980
 UEK  C21  H21   single    0.930  0.020  1.080
 UEK  C9   H9    single    0.930  0.020  1.080
 UEK  N2   H2    single    0.860  0.020  1.020
 UEK  C10  H10   single    0.930  0.020  1.080
 UEK  C14  H141  single    0.970  0.020  1.090
 UEK  C14  H142  single    0.970  0.020  1.090
 UEK  C20  H20   single    0.930  0.020  1.080
 UEK  C16  H16   single    0.930  0.020  1.080
 UEK  C19  H19   single    0.930  0.020  1.080
 UEK  C17  H17   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
 UEK  C27   C26  C25   121.00  3.000
 UEK  C27   C26  CL1   119.50  3.000
 UEK  C25   C26  CL1   119.49  3.000
 UEK  H25   C25  C24   120.43  3.000
 UEK  H25   C25  C26   120.62  3.000
 UEK  C24   C25  C26   118.95  3.000
 UEK  H24   C24  C23   119.61  3.000
 UEK  H24   C24  C25   118.89  3.000
 UEK  C23   C24  C25   121.50  3.000
 UEK  H27   C27  C28   120.42  3.000
 UEK  H27   C27  C26   120.53  3.000
 UEK  C28   C27  C26   119.05  3.000
 UEK  H28   C28  C23   119.70  3.000
 UEK  H28   C28  C27   118.89  3.000
 UEK  C23   C28  C27   121.41  3.000
 UEK  C22   C23  C28   121.44  3.000
 UEK  C22   C23  C24   120.45  3.000
 UEK  C28   C23  C24   118.09  3.000
 UEK  H222  C22  H221  106.41  3.000
 UEK  H222  C22  C     108.74  3.000
 UEK  H221  C22  C     108.87  3.000
 UEK  H222  C22  C23   109.63  3.000
 UEK  H221  C22  C23   110.10  3.000
 UEK  C     C22  C23   112.88  3.000
 UEK  H     C    C1    108.55  3.000
 UEK  H     C    N     107.50  3.000
 UEK  C1    C    N     114.43  3.000
 UEK  H     C    C22   107.81  3.000
 UEK  C1    C    C22   108.85  3.000
 UEK  N     C    C22   109.50  3.000
 UEK  HN2   N    HN1   106.52  3.000
 UEK  HN2   N    C     109.85  3.000
 UEK  HN1   N    C     109.83  3.000
 UEK  H12C  C1   H11C  105.70  3.000
 UEK  H12C  C1   C2    107.89  3.000
 UEK  H11C  C1   C2    110.55  3.000
 UEK  H12C  C1   C     109.99  3.000
 UEK  H11C  C1   C     109.08  3.000
 UEK  C2    C1   C     113.36  3.000
 UEK  N1    C2   O     121.32  3.000
 UEK  N1    C2   C1    116.56  3.000
 UEK  O     C2   C1    122.11  3.000
 UEK  C3    N1   C7    112.47  3.000
 UEK  C3    N1   C2    126.06  3.000
 UEK  C7    N1   C2    121.47  3.000
 UEK  H72C  C7   H71C  107.65  3.000
 UEK  H72C  C7   C6    112.16  3.000
 UEK  H71C  C7   C6    111.51  3.000
 UEK  H72C  C7   N1    111.48  3.000
 UEK  H71C  C7   N1    110.97  3.000
 UEK  C6    C7   N1    103.11  3.000
 UEK  H6    C6   C8    108.23  3.000
 UEK  H6    C6   C4    107.58  3.000
 UEK  C8    C6   C4    115.43  3.000
 UEK  H6    C6   C7    108.00  3.000
 UEK  C8    C6   C7    114.53  3.000
 UEK  C4    C6   C7    102.63  3.000
 UEK  H4    C4   C3    108.93  3.000
 UEK  H4    C4   C5    109.08  3.000
 UEK  C3    C4   C5    114.00  3.000
 UEK  H4    C4   C6    109.00  3.000
 UEK  C3    C4   C6    102.57  3.000
 UEK  C5    C4   C6    113.00  3.000
 UEK  H52C  C5   H51C  106.83  3.000
 UEK  H52C  C5   O1    111.64  3.000
 UEK  H51C  C5   O1    111.60  3.000
 UEK  H52C  C5   C4    108.89  3.000
 UEK  H51C  C5   C4    109.18  3.000
 UEK  O1    C5   C4    108.64  3.000
 UEK  H1    O1   C5    108.29  3.000
 UEK  H32C  C3   H31C  107.83  3.000
 UEK  H32C  C3   C4    112.18  3.000
 UEK  H31C  C3   C4    110.87  3.000
 UEK  H32C  C3   N1    111.59  3.000
 UEK  H31C  C3   N1    110.92  3.000
 UEK  C4    C3   N1    103.48  3.000
 UEK  C9    C8   C21   118.87  3.000
 UEK  C9    C8   C6    121.49  3.000
 UEK  C21   C8   C6    119.64  3.000
 UEK  H21   C21  C12   119.24  3.000
 UEK  H21   C21  C8    119.08  3.000
 UEK  C12   C21  C8    121.67  3.000
 UEK  N2    C12  C11   119.89  3.000
 UEK  N2    C12  C21   122.01  3.000
 UEK  C11   C12  C21   118.08  3.000
 UEK  C10   C11  CL    119.15  3.000
 UEK  C10   C11  C12   121.05  3.000
 UEK  CL    C11  C12   119.80  3.000
 UEK  H10   C10  C9    120.32  3.000
 UEK  H10   C10  C11   119.84  3.000
 UEK  C9    C10  C11   119.83  3.000
 UEK  H9    C9   C10   118.69  3.000
 UEK  H9    C9   C8    120.82  3.000
 UEK  C10   C9   C8    120.49  3.000
 UEK  H2    N2   C13   117.03  3.000
 UEK  H2    N2   C12   116.69  3.000
 UEK  C13   N2   C12   126.00  3.000
 UEK  C14   C13  O2    123.20  3.000
 UEK  C14   C13  N2    113.12  3.000
 UEK  O2    C13  N2    123.68  3.000
 UEK  H142  C14  H141  105.92  3.000
 UEK  H142  C14  C15   110.51  3.000
 UEK  H141  C14  C15   110.73  3.000
 UEK  H142  C14  C13   107.10  3.000
 UEK  H141  C14  C13   109.84  3.000
 UEK  C15   C14  C13   112.48  3.000
 UEK  C16   C15  C20   118.57  3.000
 UEK  C16   C15  C14   120.81  3.000
 UEK  C20   C15  C14   120.61  3.000
 UEK  H20   C20  C19   118.98  3.000
 UEK  H20   C20  C15   119.80  3.000
 UEK  C19   C20  C15   121.22  3.000
 UEK  H19   C19  C18   120.58  3.000
 UEK  H19   C19  C20   120.97  3.000
 UEK  C18   C19  C20   118.45  3.000
 UEK  C17   C18  F     118.93  3.000
 UEK  C17   C18  C19   122.06  3.000
 UEK  F     C18  C19   119.01  3.000
 UEK  H17   C17  C16   121.00  3.000
 UEK  H17   C17  C18   120.52  3.000
 UEK  C16   C17  C18   118.48  3.000
 UEK  H16   C16  C17   118.97  3.000
 UEK  H16   C16  C15   119.81  3.000
 UEK  C17   C16  C15   121.22  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
 UEK  CONST_01  C23  C24  C25  C26     0.00   0.0  0
 UEK  CONST_02  C23  C28  C27  C26     0.00   0.0  0
 UEK  CONST_03  C28  C27  C26  C25     0.00   0.0  0
 UEK  CONST_04  C28  C23  C24  C25     0.00   0.0  0
 UEK  CONST_05  C27  C26  C25  C24     0.00   0.0  0
 UEK  CONST_06  C27  C28  C23  C24     0.00   0.0  0
 UEK  CONST_07  C11  C12  C21  C8      0.00   0.0  0
 UEK  CONST_08  C11  C10  C9   C8      0.00   0.0  0
 UEK  CONST_09  C10  C9   C8   C21     0.00   0.0  0
 UEK  CONST_10  C10  C11  C12  C21     0.00   0.0  0
 UEK  CONST_11  C9   C8   C21  C12     0.00   0.0  0
 UEK  CONST_12  C9   C10  C11  C12     0.00   0.0  0
 UEK  CONST_13  C18  C19  C20  C15     0.00   0.0  0
 UEK  CONST_14  C18  C17  C16  C15     0.00   0.0  0
 UEK  CONST_15  C17  C16  C15  C20     0.00   0.0  0
 UEK  CONST_16  C17  C18  C19  C20     0.00   0.0  0
 UEK  CONST_17  C16  C15  C20  C19     0.00   0.0  0
 UEK  CONST_18  C16  C17  C18  C19     0.00   0.0  0
 UEK  CONST_19  C12  C21  C8   C6    180.00   0.0  0
 UEK  CONST_20  C10  C9   C8   C6    180.00   0.0  0
 UEK  CONST_21  C24  C25  C26  CL1   180.00   0.0  0
 UEK  CONST_22  C28  C27  C26  CL1   180.00   0.0  0
 UEK  CONST_23  C22  C23  C24  C25   180.00   0.0  0
 UEK  CONST_24  C22  C23  C28  C27   180.00   0.0  0
 UEK  CONST_25  N2   C12  C21  C8    180.00   0.0  0
 UEK  CONST_26  CL   C11  C12  C21   180.00   0.0  0
 UEK  CONST_27  C9   C10  C11  CL    180.00   0.0  0
 UEK  CONST_28  N2   C12  C11  C10   180.00   0.0  0
 UEK  CONST_29  C19  C20  C15  C14   180.00   0.0  0
 UEK  CONST_30  C17  C16  C15  C14   180.00   0.0  0
 UEK  CONST_31  F    C18  C19  C20   180.00   0.0  0
 UEK  CONST_32  C16  C17  C18  F     180.00   0.0  0
 UEK  CONST_33  H24  C24  C25  C26   180.00   0.0  0
 UEK  CONST_34  H28  C28  C27  C26   180.00   0.0  0
 UEK  CONST_35  H27  C27  C26  C25   180.00   0.0  0
 UEK  CONST_36  H25  C25  C26  C27   180.00   0.0  0
 UEK  CONST_37  H21  C21  C8   C6      0.00   0.0  0
 UEK  CONST_38  H9   C9   C8   C6      0.00   0.0  0
 UEK  CONST_39  H10  C10  C9   C8    180.00   0.0  0
 UEK  CONST_40  H19  C19  C20  C15   180.00   0.0  0
 UEK  CONST_41  H17  C17  C16  C15   180.00   0.0  0
 UEK  CONST_42  H16  C16  C15  C20   180.00   0.0  0
 UEK  CONST_43  H20  C20  C19  C18   180.00   0.0  0
 UEK  CONST_44  C7   N1   C2   C1    180.00   0.0  0
 UEK  CONST_45  C3   N1   C2   C1      0.00   0.0  0
 UEK  CONST_46  C7   N1   C2   O       0.00   0.0  0
 UEK  CONST_47  C3   N1   C2   O     180.00   0.0  0
 UEK  CONST_51  O2   C13  N2   C12     0.00   0.0  0
 UEK  CONST_52  C14  C13  N2   C12   180.00   0.0  0
 UEK  Var_01    C4   C3   N1   C7    -10.79  30.0  1
 UEK  Var_02    C3   N1   C7   C6    -14.12  30.0  1
 UEK  Var_03    C    C22  C23  C24    86.22  30.0  2
 UEK  Var_04    C20  C15  C14  C13    91.21  30.0  2
 UEK  Var_05    N1   C2   C1   C     161.79  30.0  3
 UEK  Var_06    C15  C14  C13  N2   -164.88  30.0  3

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
 UEK  chir_01  C   C22  N   C1  negativ
 UEK  chir_02  C6  C7   C4  C8  negativ
 UEK  chir_03  C4  C6   C5  C3  negativ

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
 UEK  plan-1  CL1  0.020
 UEK  plan-1  C26  0.020
 UEK  plan-1  C25  0.020
 UEK  plan-1  C24  0.020
 UEK  plan-1  C27  0.020
 UEK  plan-1  C28  0.020
 UEK  plan-1  C23  0.020
 UEK  plan-1  C22  0.020
 UEK  plan-1  H25  0.020
 UEK  plan-1  H27  0.020
 UEK  plan-1  H24  0.020
 UEK  plan-1  H28  0.020
 UEK  plan-2  C6   0.020
 UEK  plan-2  C8   0.020
 UEK  plan-2  C21  0.020
 UEK  plan-2  C12  0.020
 UEK  plan-2  C11  0.020
 UEK  plan-2  CL   0.020
 UEK  plan-2  C10  0.020
 UEK  plan-2  C9   0.020
 UEK  plan-2  N2   0.020
 UEK  plan-2  H21  0.020
 UEK  plan-2  H9   0.020
 UEK  plan-2  H10  0.020
 UEK  plan-3  C14  0.020
 UEK  plan-3  C15  0.020
 UEK  plan-3  C20  0.020
 UEK  plan-3  C19  0.020
 UEK  plan-3  C18  0.020
 UEK  plan-3  F    0.020
 UEK  plan-3  C17  0.020
 UEK  plan-3  C16  0.020
 UEK  plan-3  H20  0.020
 UEK  plan-3  H16  0.020
 UEK  plan-3  H19  0.020
 UEK  plan-3  H17  0.020
 UEK  plan-4  C12  0.020
 UEK  plan-4  N2   0.020
 UEK  plan-4  C13  0.020
 UEK  plan-4  O2   0.020
 UEK  plan-4  C14  0.020
 UEK  plan-4  H2   0.020
 UEK  plan-5  C1   0.020
 UEK  plan-5  C2   0.020
 UEK  plan-5  O    0.020
 UEK  plan-5  N1   0.020
 UEK  plan-5  C7   0.020
 UEK  plan-5  C3   0.020

