# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 03:11:15 2022
#   Inital geometry file: a 152 line input string
#   Ligand name: 2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CCc2nc3cc(ccn3c2NC4CCCCC4)c5c(C)onc5C)cc1Cl
#
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
 WU1  WU1  2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-amine  ligand  65  34  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WU1
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
 WU1  C10   C   CH2   0  -0.516  12.9999  21.7418  -3.6764
 WU1  C13   C   CR6   0  -0.145  15.1556  20.5045  -0.8161
 WU1  C15   C   CR6   0   0.444  15.5362  21.6873  -0.1754
 WU1  C17   C   CH3   0  -0.441  16.6423  22.7487   1.6261
 WU1  C20   C   CR5   0   0.395  10.6882  19.7359  -1.5973
 WU1  C22   C   CR16  0  -0.092  10.8921  20.4649   0.7224
 WU1  C24   C   C     0  -0.437  10.7328  20.6114   3.2310
 WU1  C26   C   C     0  -0.438  12.6884  21.6511   2.0345
 WU1  C02   C   CR5   0   0.421  10.8012  13.5743  -3.6374
 WU1  C03   C   CR5   0  -0.171  11.0664  14.2476  -2.4852
 WU1  C04   C   CR6   0   0.130  10.9430  15.6796  -2.2216
 WU1  C05   C   CR16  0  -0.483  11.4120  16.6099  -3.1126
 WU1  C06   C   CR56  0   0.547  11.2667  17.9832  -2.8371
 WU1  C08   C   CR5   0   0.125  11.2798  20.1237  -2.7805
 WU1  C09   C   CH2   0  -0.511  11.5358  21.5093  -3.2677
 WU1  C11   C   CR6   0   0.091  13.9348  21.7216  -2.5019
 WU1  C12   C   CR16  0  -0.240  14.3782  20.5169  -1.9581
 WU1  C18   C   CR16  0  -0.377  15.1131  22.8903  -0.7312
 WU1  C19   C   CR16  0  -0.287  14.3219  22.8975  -1.8727
 WU1  C23   C   C     0  -0.433   9.9539  20.5636   1.9192
 WU1  C25   C   C     0  -0.426  11.7562  21.7417   3.2378
 WU1  C27   C   C     0  -0.433  11.9024  21.6072   0.7284
 WU1  C29   C   CR16  0   0.042  10.1878  17.4502  -0.7547
 WU1  C30   C   CR16  0  -0.460  10.3116  16.1284  -1.0228
 WU1  C31   C   CR5   0   0.252  11.5107  13.2236  -1.5951
 WU1  C32   C   CH3   0  -0.750  11.9619  13.3628  -0.1851
 WU1  N07   N   N     0  -0.507  11.6191  19.0426  -3.5363
 WU1  N21   N   NH1   0  -0.689  10.1147  20.3898  -0.5205
 WU1  N28   N   N     0  -0.537  10.6730  18.3582  -1.6458
 WU1  N33   N   N     0  -0.177  11.5076  12.0648  -2.1842
 WU1  O34   O   O     0  -0.342  11.0609  12.2788  -3.4566
 WU1  CL14  CL  CL    0  -0.120  15.6581  18.9917  -0.1381
 WU1  H1    H   HCH2  0   0.246  13.2861  20.9835  -4.4075
 WU1  H2    H   HCH2  0   0.249  13.0680  22.7077  -4.1804
 WU1  H3    H   HCH3  0   0.261  17.2204  22.4317   2.4904
 WU1  H4    H   HCH3  0   0.232  17.2594  23.4095   1.0122
 WU1  H5    H   HCH3  0   0.233  15.7652  23.3022   1.9711
 WU1  H6    H   HCR6  0   0.229  11.4476  19.5230   0.8059
 WU1  H7    H   H     0   0.228  10.0423  20.7198   4.0706
 WU1  H8    H   H     0   0.211  11.2488  19.6561   3.3766
 WU1  H9    H   H     0   0.208  13.3057  20.7492   2.1138
 WU1  H10   H   H     0   0.231  13.3783  22.4985   2.0252
 WU1  H11   H   HCH3  0   0.272   9.5547  13.3020  -5.3450
 WU1  H12   H   HCH3  0   0.266   9.8373  14.9855  -4.8852
 WU1  H13   H   HCH3  0   0.272  11.1041  14.0668  -5.6921
 WU1  H14   H   HCR6  0   0.273  11.9133  16.3213  -4.0270
 WU1  H15   H   HCH2  0   0.240  11.2477  22.2341  -2.5028
 WU1  H16   H   HCH2  0   0.252  10.9022  21.7087  -4.1373
 WU1  H17   H   HCR6  0   0.268  14.1070  19.5788  -2.4253
 WU1  H18   H   HCR6  0   0.284  15.3864  23.8339  -0.2784
 WU1  H19   H   HCR6  0   0.253  13.9969  23.8504  -2.2731
 WU1  H20   H   H     0   0.212   9.3424  21.4684   1.8207
 WU1  H21   H   H     0   0.233   9.2657  19.7144   1.9144
 WU1  H22   H   H     0   0.226  12.3320  21.7236   4.1663
 WU1  H23   H   H     0   0.208  11.2327  22.7037   3.2157
 WU1  H24   H   H     0   0.256  12.5792  21.5012  -0.1202
 WU1  H25   H   H     0   0.205  11.3645  22.5533   0.5918
 WU1  H26   H   HCR6  0   0.312   9.7073  17.8392   0.1312
 WU1  H27   H   HCR6  0   0.271   9.8998  15.4181  -0.3206
 WU1  H28   H   HCH3  0   0.265  12.4561  12.4539   0.1528
 WU1  H29   H   HCH3  0   0.258  12.6579  14.1952  -0.0831
 WU1  H30   H   HCH3  0   0.262  11.1212  13.5570   0.4813
 WU1  H31   H   HNH1  0   0.368   9.7253  21.2873  -0.7771
 WU1  O16   O   O2    0  -0.456  16.2802  21.5697   0.9339
 WU1  C01   C   CH3   0  -0.762  10.2966  14.0020  -4.9608

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
 WU1  C01  C02   single    1.480  0.020  1.480
 WU1  C02  O34   aromatic  1.334  0.020  1.334
 WU1  C02  C03   aromatic  1.361  0.020  1.361
 WU1  O34  N33   aromatic  1.365  0.020  1.365
 WU1  C10  C09   single    1.538  0.020  1.538
 WU1  C10  C11   single    1.501  0.020  1.501
 WU1  N07  C06   aromatic  1.317  0.020  1.317
 WU1  N07  C08   aromatic  1.362  0.020  1.362
 WU1  C05  C06   aromatic  1.408  0.020  1.408
 WU1  C05  C04   aromatic  1.371  0.020  1.371
 WU1  C09  C08   single    1.491  0.020  1.491
 WU1  C06  N28   aromatic  1.383  0.020  1.383
 WU1  C08  C20   aromatic  1.379  0.020  1.379
 WU1  C03  C04   single    1.461  0.020  1.461
 WU1  C03  C31   aromatic  1.428  0.020  1.428
 WU1  C11  C12   aromatic  1.394  0.020  1.394
 WU1  C11  C19   aromatic  1.389  0.020  1.389
 WU1  C12  C13   aromatic  1.382  0.020  1.382
 WU1  N33  C31   aromatic  1.300  0.020  1.300
 WU1  C04  C30   aromatic  1.427  0.020  1.427
 WU1  C31  C32   single    1.487  0.020  1.487
 WU1  N28  C20   aromatic  1.379  0.020  1.379
 WU1  N28  C29   aromatic  1.362  0.020  1.362
 WU1  C19  C18   aromatic  1.389  0.020  1.389
 WU1  C20  N21   single    1.384  0.020  1.384
 WU1  C13  CL14  single    1.732  0.020  1.732
 WU1  C13  C15   aromatic  1.398  0.020  1.398
 WU1  C30  C29   aromatic  1.354  0.020  1.354
 WU1  C18  C15   aromatic  1.391  0.020  1.391
 WU1  C15  O16   single    1.341  0.020  1.341
 WU1  N21  C22   single    1.468  0.020  1.468
 WU1  O16  C17   single    1.414  0.020  1.414
 WU1  C27  C22   single    1.525  0.020  1.525
 WU1  C27  C26   single    1.525  0.020  1.525
 WU1  C22  C23   single    1.524  0.020  1.524
 WU1  C23  C24   single    1.526  0.020  1.526
 WU1  C26  C25   single    1.525  0.020  1.525
 WU1  C25  C24   single    1.525  0.020  1.525
 WU1  C10  H1    single    0.970  0.020  1.090
 WU1  C10  H2    single    0.970  0.020  1.090
 WU1  C17  H3    single    0.970  0.020  1.090
 WU1  C17  H4    single    0.970  0.020  1.090
 WU1  C17  H5    single    0.970  0.020  1.090
 WU1  C22  H6    single    0.970  0.020  1.090
 WU1  C24  H7    single    0.970  0.020  1.090
 WU1  C24  H8    single    0.970  0.020  1.090
 WU1  C26  H9    single    0.970  0.020  1.090
 WU1  C26  H10   single    0.970  0.020  1.090
 WU1  C01  H11   single    0.970  0.020  1.090
 WU1  C01  H12   single    0.970  0.020  1.090
 WU1  C01  H13   single    0.970  0.020  1.090
 WU1  C05  H14   single    0.930  0.020  1.080
 WU1  C09  H15   single    0.970  0.020  1.090
 WU1  C09  H16   single    0.970  0.020  1.090
 WU1  C12  H17   single    0.930  0.020  1.080
 WU1  C18  H18   single    0.930  0.020  1.080
 WU1  C19  H19   single    0.930  0.020  1.080
 WU1  C23  H20   single    0.970  0.020  1.090
 WU1  C23  H21   single    0.970  0.020  1.090
 WU1  C25  H22   single    0.970  0.020  1.090
 WU1  C25  H23   single    0.970  0.020  1.090
 WU1  C27  H24   single    0.970  0.020  1.090
 WU1  C27  H25   single    0.970  0.020  1.090
 WU1  C29  H26   single    0.930  0.020  1.080
 WU1  C30  H27   single    0.930  0.020  1.080
 WU1  C32  H28   single    0.970  0.020  1.090
 WU1  C32  H29   single    0.970  0.020  1.090
 WU1  C32  H30   single    0.970  0.020  1.090
 WU1  N21  H31   single    0.890  0.020  1.040

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
 WU1  H2    C10  H1   106.80  3.000
 WU1  H2    C10  C11  109.53  3.000
 WU1  H1    C10  C11  110.57  3.000
 WU1  H2    C10  C09  108.41  3.000
 WU1  H1    C10  C09  108.82  3.000
 WU1  C11   C10  C09  112.52  3.000
 WU1  CL14  C13  C12  119.65  3.000
 WU1  CL14  C13  C15  118.72  3.000
 WU1  C12   C13  C15  121.63  3.000
 WU1  O16   C15  C18  125.11  3.000
 WU1  O16   C15  C13  117.13  3.000
 WU1  C18   C15  C13  117.76  3.000
 WU1  H5    C17  H4   108.92  3.000
 WU1  H5    C17  H3   108.88  3.000
 WU1  H4    C17  H3   108.83  3.000
 WU1  H5    C17  O16  111.78  3.000
 WU1  H4    C17  O16  111.94  3.000
 WU1  H3    C17  O16  106.39  3.000
 WU1  N28   C20  N21  119.66  3.000
 WU1  N21   C20  C08  135.44  3.000
 WU1  N28   C20  C08  104.82  3.000
 WU1  H6    C22  N21  106.79  3.000
 WU1  H6    C22  C27  107.91  3.000
 WU1  N21   C22  C27  113.11  3.000
 WU1  H6    C22  C23  107.92  3.000
 WU1  C27   C22  C23  110.87  3.000
 WU1  N21   C22  C23  110.01  3.000
 WU1  H8    C24  H7   106.39  3.000
 WU1  H8    C24  C25  109.24  3.000
 WU1  H7    C24  C25  110.32  3.000
 WU1  H8    C24  C23  109.11  3.000
 WU1  H7    C24  C23  109.95  3.000
 WU1  C25   C24  C23  111.69  3.000
 WU1  H10   C26  H9   106.45  3.000
 WU1  H10   C26  C27  109.91  3.000
 WU1  H9    C26  C27  109.19  3.000
 WU1  H10   C26  C25  110.28  3.000
 WU1  H9    C26  C25  109.64  3.000
 WU1  C27   C26  C25  111.25  3.000
 WU1  O34   C02  C03  109.15  3.000
 WU1  C03   C02  C01  132.91  3.000
 WU1  O34   C02  C01  117.94  3.000
 WU1  C31   C03  C04  128.08  3.000
 WU1  C31   C03  C02  103.51  3.000
 WU1  C04   C03  C02  128.41  3.000
 WU1  C30   C04  C05  118.94  3.000
 WU1  C30   C04  C03  119.80  3.000
 WU1  C05   C04  C03  121.26  3.000
 WU1  H14   C05  C06  118.25  3.000
 WU1  H14   C05  C04  121.79  3.000
 WU1  C06   C05  C04  119.96  3.000
 WU1  N28   C06  N07  110.73  3.000
 WU1  N28   C06  C05  118.51  3.000
 WU1  N07   C06  C05  130.76  3.000
 WU1  N07   C08  C09  120.91  3.000
 WU1  C09   C08  C20  128.00  3.000
 WU1  N07   C08  C20  111.09  3.000
 WU1  H16   C09  H15  106.44  3.000
 WU1  H16   C09  C08  109.25  3.000
 WU1  H15   C09  C08  110.03  3.000
 WU1  H16   C09  C10  108.21  3.000
 WU1  H15   C09  C10  109.69  3.000
 WU1  C08   C09  C10  113.00  3.000
 WU1  C19   C11  C12  117.80  3.000
 WU1  C19   C11  C10  121.11  3.000
 WU1  C12   C11  C10  120.98  3.000
 WU1  H17   C12  C11  120.06  3.000
 WU1  H17   C12  C13  119.33  3.000
 WU1  C11   C12  C13  120.61  3.000
 WU1  H18   C18  C19  118.91  3.000
 WU1  H18   C18  C15  120.68  3.000
 WU1  C19   C18  C15  120.40  3.000
 WU1  H19   C19  C18  118.63  3.000
 WU1  H19   C19  C11  119.58  3.000
 WU1  C18   C19  C11  121.79  3.000
 WU1  H21   C23  H20  106.83  3.000
 WU1  H21   C23  C24  110.45  3.000
 WU1  H20   C23  C24  109.63  3.000
 WU1  H21   C23  C22  109.50  3.000
 WU1  H20   C23  C22  109.04  3.000
 WU1  C24   C23  C22  111.27  3.000
 WU1  H23   C25  H22  106.47  3.000
 WU1  H23   C25  C26  109.17  3.000
 WU1  H22   C25  C26  110.33  3.000
 WU1  H23   C25  C24  109.28  3.000
 WU1  H22   C25  C24  110.19  3.000
 WU1  C26   C25  C24  111.27  3.000
 WU1  H25   C27  H24  106.94  3.000
 WU1  H25   C27  C26  109.55  3.000
 WU1  H24   C27  C26  110.45  3.000
 WU1  H25   C27  C22  108.71  3.000
 WU1  H24   C27  C22  109.59  3.000
 WU1  C26   C27  C22  111.49  3.000
 WU1  H26   C29  N28  117.07  3.000
 WU1  H26   C29  C30  123.67  3.000
 WU1  N28   C29  C30  119.25  3.000
 WU1  H27   C30  C29  118.56  3.000
 WU1  H27   C30  C04  120.52  3.000
 WU1  C29   C30  C04  120.90  3.000
 WU1  N33   C31  C32  120.92  3.000
 WU1  C32   C31  C03  128.21  3.000
 WU1  N33   C31  C03  110.86  3.000
 WU1  H30   C32  H29  107.41  3.000
 WU1  H30   C32  H28  108.01  3.000
 WU1  H29   C32  H28  108.60  3.000
 WU1  H30   C32  C31  111.24  3.000
 WU1  H29   C32  C31  110.73  3.000
 WU1  H28   C32  C31  110.74  3.000
 WU1  C08   N07  C06  106.09  3.000
 WU1  H31   N21  C22  111.92  3.000
 WU1  H31   N21  C20  112.42  3.000
 WU1  C22   N21  C20  117.61  3.000
 WU1  C29   N28  C06  122.41  3.000
 WU1  C29   N28  C20  130.34  3.000
 WU1  C06   N28  C20  107.25  3.000
 WU1  O34   N33  C31  106.46  3.000
 WU1  N33   O34  C02  110.02  3.000
 WU1  C17   O16  C15  118.29  3.000
 WU1  H13   C01  H12  107.77  3.000
 WU1  H13   C01  H11  107.79  3.000
 WU1  H12   C01  H11  108.52  3.000
 WU1  H13   C01  C02  111.35  3.000
 WU1  H12   C01  C02  110.07  3.000
 WU1  H11   C01  C02  111.21  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
 WU1  CONST_01  C19   C11  C12  C13     0.00   0.0  0
 WU1  CONST_02  C19   C18  C15  C13     0.00   0.0  0
 WU1  CONST_03  C11   C12  C13  C15     0.00   0.0  0
 WU1  CONST_04  C11   C19  C18  C15     0.00   0.0  0
 WU1  CONST_05  C06   N07  C08  C20     0.00   0.0  0
 WU1  CONST_06  N07   C06  N28  C20     0.00   0.0  0
 WU1  CONST_07  C05   C06  N28  C20   180.00   0.0  0
 WU1  CONST_08  C30   C29  N28  C20   180.00   0.0  0
 WU1  CONST_09  C31   N33  O34  C02     0.00   0.0  0
 WU1  CONST_12  N33   C31  C03  C02     0.00   0.0  0
 WU1  CONST_13  N33   O34  C02  C03     0.00   0.0  0
 WU1  CONST_14  C06   C05  C04  C03   180.00   0.0  0
 WU1  CONST_15  C29   C30  C04  C03   180.00   0.0  0
 WU1  CONST_16  O34   N33  C31  C03     0.00   0.0  0
 WU1  CONST_17  N07   C06  C05  C04   180.00   0.0  0
 WU1  CONST_18  N28   C06  C05  C04     0.00   0.0  0
 WU1  CONST_19  O34   C02  C03  C04   180.00   0.0  0
 WU1  CONST_20  N33   C31  C03  C04   180.00   0.0  0
 WU1  CONST_21  N28   C29  C30  C04     0.00   0.0  0
 WU1  CONST_22  C08   N07  C06  C05   180.00   0.0  0
 WU1  CONST_23  C29   N28  C06  C05     0.00   0.0  0
 WU1  CONST_25  C29   C30  C04  C05     0.00   0.0  0
 WU1  CONST_26  C30   C04  C05  C06     0.00   0.0  0
 WU1  CONST_27  C08   C20  N28  C06     0.00   0.0  0
 WU1  CONST_28  C30   C29  N28  C06     0.00   0.0  0
 WU1  CONST_29  N28   C06  N07  C08     0.00   0.0  0
 WU1  CONST_30  C29   N28  C20  C08   180.00   0.0  0
 WU1  CONST_31  C18   C19  C11  C12     0.00   0.0  0
 WU1  CONST_32  C18   C15  C13  C12     0.00   0.0  0
 WU1  CONST_33  N07   C06  N28  C29   180.00   0.0  0
 WU1  CONST_35  O34   C02  C03  C31     0.00   0.0  0
 WU1  CONST_36  N28   C20  C08  N07     0.00   0.0  0
 WU1  CONST_37  C13   C12  C11  C10   180.00   0.0  0
 WU1  CONST_38  C18   C19  C11  C10   180.00   0.0  0
 WU1  CONST_39  N33   O34  C02  C01   180.00   0.0  0
 WU1  CONST_40  C04   C03  C02  C01     0.00   0.0  0
 WU1  CONST_41  C31   C03  C02  C01   180.00   0.0  0
 WU1  CONST_42  C32   C31  C03  C02   180.00   0.0  0
 WU1  CONST_43  C32   C31  C03  C04     0.00   0.0  0
 WU1  CONST_44  C09   C08  N07  C06   180.00   0.0  0
 WU1  CONST_45  N21   C20  N28  C06   180.00   0.0  0
 WU1  CONST_46  N28   C20  C08  C09   180.00   0.0  0
 WU1  CONST_47  CL14  C13  C12  C11   180.00   0.0  0
 WU1  CONST_48  O16   C15  C13  C12   180.00   0.0  0
 WU1  CONST_49  CL14  C13  C15  C18   180.00   0.0  0
 WU1  CONST_50  O16   C15  C18  C19   180.00   0.0  0
 WU1  CONST_51  N21   C20  N28  C29     0.00   0.0  0
 WU1  CONST_52  O34   N33  C31  C32   180.00   0.0  0
 WU1  CONST_53  N21   C20  C08  N07   180.00   0.0  0
 WU1  CONST_56  H18   C18  C15  C13   180.00   0.0  0
 WU1  CONST_57  H17   C12  C13  C15   180.00   0.0  0
 WU1  CONST_58  H19   C19  C18  C15   180.00   0.0  0
 WU1  CONST_59  H26   C29  N28  C20     0.00   0.0  0
 WU1  CONST_60  H14   C05  C04  C03     0.00   0.0  0
 WU1  CONST_61  H27   C30  C04  C03     0.00   0.0  0
 WU1  Var_01    C25   C26  C27  C22   -55.58  30.0  1
 WU1  Var_02    C25   C24  C23  C22    55.07  30.0  1
 WU1  Var_03    C27   C26  C25  C24    54.64  30.0  1
 WU1  Var_04    C23   C24  C25  C26   -54.55  30.0  1
 WU1  Var_05    N07   C08  C09  C10   -53.90  30.0  2
 WU1  Var_06    C18   C15  O16  C17     1.80  30.0  2
 WU1  Var_07    C11   C10  C09  C08   -68.56  30.0  1
 WU1  Var_08    C12   C11  C10  C09    80.66  30.0  2
 WU1  Var_09    H11   C01  C02  C03  -137.40  30.0  2
 WU1  Var_10    H28   C32  C31  C03  -166.61  30.0  2
 WU1  Var_11    H3    C17  O16  C15   179.09  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
 WU1  chir_01  C22  N21  C27  C23  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
 WU1  plan-1  C02   0.020
 WU1  plan-1  C03   0.020
 WU1  plan-1  C04   0.020
 WU1  plan-1  C31   0.020
 WU1  plan-1  C32   0.020
 WU1  plan-1  N33   0.020
 WU1  plan-1  O34   0.020
 WU1  plan-1  C01   0.020
 WU1  plan-2  C10   0.020
 WU1  plan-2  C13   0.020
 WU1  plan-2  C15   0.020
 WU1  plan-2  C11   0.020
 WU1  plan-2  C12   0.020
 WU1  plan-2  C18   0.020
 WU1  plan-2  C19   0.020
 WU1  plan-2  CL14  0.020
 WU1  plan-2  H17   0.020
 WU1  plan-2  H18   0.020
 WU1  plan-2  H19   0.020
 WU1  plan-2  O16   0.020
 WU1  plan-3  C20   0.020
 WU1  plan-3  C03   0.020
 WU1  plan-3  C04   0.020
 WU1  plan-3  C05   0.020
 WU1  plan-3  C06   0.020
 WU1  plan-3  C08   0.020
 WU1  plan-3  C09   0.020
 WU1  plan-3  C29   0.020
 WU1  plan-3  C30   0.020
 WU1  plan-3  N07   0.020
 WU1  plan-3  N21   0.020
 WU1  plan-3  N28   0.020
 WU1  plan-3  H14   0.020
 WU1  plan-3  H26   0.020
 WU1  plan-3  H27   0.020
 WU1  plan-4  C20   0.020
 WU1  plan-4  C22   0.020
 WU1  plan-4  N21   0.020
 WU1  plan-4  H31   0.020

