# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:51:58 2022
#   Inital geometry file: a 153 line input string
#   Ligand name: 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc2ccccc2
#
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
 K5Y  K5Y  2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]phenol  ligand  67  30  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_K5Y
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
 K5Y  CAG  C  CR16  0  -0.300   11.4479   1.4240   0.3943
 K5Y  CAE  C  CR16  0  -0.227   12.6814   1.5964  -0.2201
 K5Y  CAD  C  CR16  0  -0.249   13.3894   0.4954  -0.6844
 K5Y  CAF  C  CR16  0  -0.206   12.8542  -0.7769  -0.5279
 K5Y  CAH  C  CR16  0  -0.287   11.6202  -0.9431   0.0869
 K5Y  CAZ  C  CR6   0   0.159   10.9000   0.1533   0.5574
 K5Y  CAV  C  CH2   0  -0.499    9.5475  -0.0271   1.1875
 K5Y  CAQ  C  CH2   0  -0.413    8.4192  -0.0111   0.1550
 K5Y  CAP  C  CH2   0  -0.453    7.0473  -0.1736   0.7976
 K5Y  CAU  C  CH2   0  -0.102    5.9347  -0.1357  -0.2309
 K5Y  OAY  O  O2    0  -0.468    4.6932  -0.2807   0.4151
 K5Y  CAT  C  CH2   0  -0.102    3.5991  -0.2062  -0.4671
 K5Y  CAO  C  CH2   0  -0.449    2.3089  -0.3682   0.3112
 K5Y  CAM  C  CH2   0  -0.416    1.0824  -0.2492  -0.5851
 K5Y  CAL  C  CH2   0  -0.408   -0.2249  -0.4128   0.1797
 K5Y  CAN  C  CH2   0  -0.431   -1.4539  -0.2400  -0.7026
 K5Y  CAS  C  CH2   0  -0.232   -2.7551  -0.4061   0.0654
 K5Y  NAX  N  NH1   0  -0.608   -3.9024  -0.1691  -0.7923
 K5Y  CAW  C  CH2   0  -0.294   -5.1897  -0.2539  -0.1286
 K5Y  CBD  C  CH1   0  -0.007   -6.2343   0.4552  -0.9975
 K5Y  OAC  O  OH1   0  -0.647   -5.7387   1.7204  -1.3623
 K5Y  CBB  C  CR6   0   0.135   -7.5450   0.5940  -0.2726
 K5Y  CAK  C  CR16  0  -0.342   -8.5850  -0.2930  -0.5235
 K5Y  CAJ  C  CR16  0  -0.273   -7.7332   1.5808   0.6894
 K5Y  CAI  C  CR16  0  -0.288   -8.9291   1.6696   1.3802
 K5Y  CBA  C  CR6   0   0.315   -9.9599   0.7718   1.1219
 K5Y  OAB  O  OH1   0  -0.606  -11.0987   0.9294   1.8355
 K5Y  CBC  C  CR6   0  -0.041   -9.7951  -0.2287   0.1589
 K5Y  CAR  C  CH2   0  -0.195  -10.9227  -1.1878  -0.1225
 K5Y  OAA  O  OH1   0  -0.626  -10.5301  -2.1226  -1.0904
 K5Y  H1   H  HCR6  0   0.224   10.9060   2.2899   0.7578
 K5Y  H2   H  HCR6  0   0.233   13.0913   2.5920  -0.3337
 K5Y  H3   H  HCR6  0   0.228   14.3519   0.6283  -1.1616
 K5Y  H4   H  HCR6  0   0.225   13.4002  -1.6429  -0.8806
 K5Y  H5   H  HCR6  0   0.216   11.2132  -1.9403   0.2102
 K5Y  H6   H  HCH2  0   0.228    9.5177  -0.9720   1.7374
 K5Y  H7   H  HCH2  0   0.228    9.3737   0.7660   1.9195
 K5Y  H8   H  HCH2  0   0.217    8.4565   0.9290  -0.4049
 K5Y  H9   H  HCH2  0   0.218    8.5845  -0.8106  -0.5742
 K5Y  H10  H  HCH2  0   0.221    7.0085  -1.1205   1.3454
 K5Y  H11  H  HCH2  0   0.221    6.8914   0.6237   1.5310
 K5Y  H12  H  HCH2  0   0.175    5.9723   0.8141  -0.7853
 K5Y  H13  H  HCH2  0   0.176    6.0809  -0.9361  -0.9716
 K5Y  H14  H  HCH2  0   0.175    3.5971   0.7589  -0.9964
 K5Y  H15  H  HCH2  0   0.175    3.6713  -0.9864  -1.2395
 K5Y  H16  H  HCH2  0   0.218    2.3051  -1.3408   0.8136
 K5Y  H17  H  HCH2  0   0.220    2.2616   0.3935   1.0958
 K5Y  H18  H  HCH2  0   0.207    1.0890   0.7257  -1.0846
 K5Y  H19  H  HCH2  0   0.205    1.1329  -0.9995  -1.3813
 K5Y  H20  H  HCH2  0   0.207   -0.2463  -1.3998   0.6542
 K5Y  H21  H  HCH2  0   0.209   -0.2591   0.3174   0.9957
 K5Y  H22  H  HCH2  0   0.220   -1.4405   0.7515  -1.1657
 K5Y  H23  H  HCH2  0   0.201   -1.4198  -0.9661  -1.5226
 K5Y  H24  H  HCH2  0   0.184   -2.7789  -1.4013   0.5351
 K5Y  H25  H  HCH2  0   0.213   -2.7883   0.3206   0.8828
 K5Y  H26  H  HNH1  0   0.325   -3.8809  -0.8210  -1.5688
 K5Y  H28  H  HCH2  0   0.207   -5.5159  -1.2790   0.0906
 K5Y  H29  H  HCH2  0   0.226   -5.1120   0.2676   0.8305
 K5Y  H30  H  HCH1  0   0.184   -6.4005  -0.1650  -1.8936
 K5Y  H31  H  HOH1  0   0.425   -4.7773   1.5854  -1.4193
 K5Y  H32  H  HCR6  0   0.234   -8.4492  -1.0526  -1.2827
 K5Y  H33  H  HCR6  0   0.228   -6.9462   2.2925   0.9043
 K5Y  H34  H  HCR6  0   0.234   -9.0743   2.4402   2.1274
 K5Y  H35  H  HOH1  0   0.440  -11.7662   0.2770   1.6019
 K5Y  H36  H  HCH2  0   0.186  -11.2132  -1.6889   0.8138
 K5Y  H37  H  HCH2  0   0.194  -11.8049  -0.6200  -0.4550
 K5Y  H38  H  HOH1  0   0.432  -11.2732  -2.7101  -1.2550

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
 K5Y  OAB  CBA  single    1.353  0.020  1.353
 K5Y  CBA  CAI  aromatic  1.391  0.020  1.391
 K5Y  CBA  CBC  aromatic  1.398  0.020  1.398
 K5Y  CAI  CAJ  aromatic  1.384  0.020  1.384
 K5Y  CAR  OAA  single    1.402  0.020  1.402
 K5Y  CAR  CBC  single    1.507  0.020  1.507
 K5Y  CBC  CAK  aromatic  1.391  0.020  1.391
 K5Y  CAJ  CBB  aromatic  1.391  0.020  1.391
 K5Y  CAK  CBB  aromatic  1.390  0.020  1.390
 K5Y  CBB  CBD  single    1.504  0.020  1.504
 K5Y  OAC  CBD  single    1.407  0.020  1.407
 K5Y  CBD  CAW  single    1.533  0.020  1.533
 K5Y  CAW  NAX  single    1.451  0.020  1.451
 K5Y  NAX  CAS  single    1.452  0.020  1.452
 K5Y  CAS  CAN  single    1.520  0.020  1.520
 K5Y  CAN  CAL  single    1.523  0.020  1.523
 K5Y  CAV  CAZ  single    1.503  0.020  1.503
 K5Y  CAV  CAQ  single    1.529  0.020  1.529
 K5Y  CAG  CAZ  aromatic  1.393  0.020  1.393
 K5Y  CAG  CAE  aromatic  1.389  0.020  1.389
 K5Y  CAL  CAM  single    1.523  0.020  1.523
 K5Y  CAZ  CAH  aromatic  1.394  0.020  1.394
 K5Y  CAE  CAD  aromatic  1.389  0.020  1.389
 K5Y  CAM  CAO  single    1.524  0.020  1.524
 K5Y  CAQ  CAP  single    1.524  0.020  1.524
 K5Y  CAH  CAF  aromatic  1.389  0.020  1.389
 K5Y  CAD  CAF  aromatic  1.389  0.020  1.389
 K5Y  CAP  CAU  single    1.516  0.020  1.516
 K5Y  OAY  CAU  single    1.407  0.020  1.407
 K5Y  OAY  CAT  single    1.408  0.020  1.408
 K5Y  CAO  CAT  single    1.515  0.020  1.515
 K5Y  CAG  H1   single    0.930  0.020  1.080
 K5Y  CAE  H2   single    0.930  0.020  1.080
 K5Y  CAD  H3   single    0.930  0.020  1.080
 K5Y  CAF  H4   single    0.930  0.020  1.080
 K5Y  CAH  H5   single    0.930  0.020  1.080
 K5Y  CAV  H6   single    0.970  0.020  1.090
 K5Y  CAV  H7   single    0.970  0.020  1.090
 K5Y  CAQ  H8   single    0.970  0.020  1.090
 K5Y  CAQ  H9   single    0.970  0.020  1.090
 K5Y  CAP  H10  single    0.970  0.020  1.090
 K5Y  CAP  H11  single    0.970  0.020  1.090
 K5Y  CAU  H12  single    0.970  0.020  1.090
 K5Y  CAU  H13  single    0.970  0.020  1.090
 K5Y  CAT  H14  single    0.970  0.020  1.090
 K5Y  CAT  H15  single    0.970  0.020  1.090
 K5Y  CAO  H16  single    0.970  0.020  1.090
 K5Y  CAO  H17  single    0.970  0.020  1.090
 K5Y  CAM  H18  single    0.970  0.020  1.090
 K5Y  CAM  H19  single    0.970  0.020  1.090
 K5Y  CAL  H20  single    0.970  0.020  1.090
 K5Y  CAL  H21  single    0.970  0.020  1.090
 K5Y  CAN  H22  single    0.970  0.020  1.090
 K5Y  CAN  H23  single    0.970  0.020  1.090
 K5Y  CAS  H24  single    0.970  0.020  1.090
 K5Y  CAS  H25  single    0.970  0.020  1.090
 K5Y  NAX  H26  single    0.890  0.020  1.040
 K5Y  CAW  H28  single    0.970  0.020  1.090
 K5Y  CAW  H29  single    0.970  0.020  1.090
 K5Y  CBD  H30  single    0.970  0.020  1.090
 K5Y  OAC  H31  single    0.850  0.020  0.980
 K5Y  CAK  H32  single    0.930  0.020  1.080
 K5Y  CAJ  H33  single    0.930  0.020  1.080
 K5Y  CAI  H34  single    0.930  0.020  1.080
 K5Y  OAB  H35  single    0.850  0.020  0.980
 K5Y  CAR  H36  single    0.970  0.020  1.090
 K5Y  CAR  H37  single    0.970  0.020  1.090
 K5Y  OAA  H38  single    0.850  0.020  0.980

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
 K5Y  H1   CAG  CAZ  119.51  3.000
 K5Y  H1   CAG  CAE  119.54  3.000
 K5Y  CAZ  CAG  CAE  120.94  3.000
 K5Y  H2   CAE  CAD  120.06  3.000
 K5Y  H2   CAE  CAG  119.79  3.000
 K5Y  CAD  CAE  CAG  120.15  3.000
 K5Y  H3   CAD  CAF  120.31  3.000
 K5Y  H3   CAD  CAE  120.21  3.000
 K5Y  CAF  CAD  CAE  119.47  3.000
 K5Y  H4   CAF  CAH  119.78  3.000
 K5Y  H4   CAF  CAD  120.10  3.000
 K5Y  CAH  CAF  CAD  120.12  3.000
 K5Y  H5   CAH  CAZ  119.42  3.000
 K5Y  H5   CAH  CAF  119.61  3.000
 K5Y  CAZ  CAH  CAF  120.97  3.000
 K5Y  CAV  CAZ  CAH  120.81  3.000
 K5Y  CAH  CAZ  CAG  118.34  3.000
 K5Y  CAV  CAZ  CAG  120.82  3.000
 K5Y  H7   CAV  H6   106.61  3.000
 K5Y  H7   CAV  CAQ  109.10  3.000
 K5Y  H6   CAV  CAQ  109.17  3.000
 K5Y  H7   CAV  CAZ  109.68  3.000
 K5Y  H6   CAV  CAZ  109.81  3.000
 K5Y  CAQ  CAV  CAZ  112.31  3.000
 K5Y  H9   CAQ  H8   106.34  3.000
 K5Y  H9   CAQ  CAP  109.82  3.000
 K5Y  H8   CAQ  CAP  109.75  3.000
 K5Y  H9   CAQ  CAV  109.31  3.000
 K5Y  H8   CAQ  CAV  109.21  3.000
 K5Y  CAP  CAQ  CAV  112.23  3.000
 K5Y  H11  CAP  H10  106.85  3.000
 K5Y  H11  CAP  CAU  109.39  3.000
 K5Y  H10  CAP  CAU  109.58  3.000
 K5Y  H11  CAP  CAQ  109.46  3.000
 K5Y  H10  CAP  CAQ  109.58  3.000
 K5Y  CAU  CAP  CAQ  111.85  3.000
 K5Y  H13  CAU  H12  106.51  3.000
 K5Y  H13  CAU  OAY  110.57  3.000
 K5Y  H12  CAU  OAY  110.51  3.000
 K5Y  H13  CAU  CAP  109.95  3.000
 K5Y  H12  CAU  CAP  109.78  3.000
 K5Y  OAY  CAU  CAP  109.48  3.000
 K5Y  CAT  OAY  CAU  113.12  3.000
 K5Y  H15  CAT  H14  106.51  3.000
 K5Y  H15  CAT  CAO  109.91  3.000
 K5Y  H14  CAT  CAO  109.83  3.000
 K5Y  H15  CAT  OAY  110.58  3.000
 K5Y  H14  CAT  OAY  110.44  3.000
 K5Y  CAO  CAT  OAY  109.53  3.000
 K5Y  H17  CAO  H16  106.81  3.000
 K5Y  H17  CAO  CAM  109.42  3.000
 K5Y  H16  CAO  CAM  109.67  3.000
 K5Y  H17  CAO  CAT  109.30  3.000
 K5Y  H16  CAO  CAT  109.49  3.000
 K5Y  CAM  CAO  CAT  112.01  3.000
 K5Y  H19  CAM  H18  106.13  3.000
 K5Y  H19  CAM  CAL  109.33  3.000
 K5Y  H18  CAM  CAL  109.25  3.000
 K5Y  H19  CAM  CAO  109.70  3.000
 K5Y  H18  CAM  CAO  109.44  3.000
 K5Y  CAL  CAM  CAO  112.77  3.000
 K5Y  H21  CAL  H20  106.11  3.000
 K5Y  H21  CAL  CAN  109.31  3.000
 K5Y  H20  CAL  CAN  109.72  3.000
 K5Y  H21  CAL  CAM  109.22  3.000
 K5Y  H20  CAL  CAM  109.33  3.000
 K5Y  CAN  CAL  CAM  112.93  3.000
 K5Y  H23  CAN  H22  106.46  3.000
 K5Y  H23  CAN  CAS  109.41  3.000
 K5Y  H22  CAN  CAS  108.86  3.000
 K5Y  H23  CAN  CAL  109.47  3.000
 K5Y  H22  CAN  CAL  109.76  3.000
 K5Y  CAS  CAN  CAL  112.69  3.000
 K5Y  H25  CAS  H24  106.32  3.000
 K5Y  H25  CAS  NAX  107.99  3.000
 K5Y  H24  CAS  NAX  112.49  3.000
 K5Y  H25  CAS  CAN  109.32  3.000
 K5Y  H24  CAS  CAN  109.45  3.000
 K5Y  NAX  CAS  CAN  111.11  3.000
 K5Y  H26  NAX  CAW  109.36  3.000
 K5Y  H26  NAX  CAS  109.30  3.000
 K5Y  CAW  NAX  CAS  114.92  3.000
 K5Y  H29  CAW  H28  106.92  3.000
 K5Y  H29  CAW  CBD  108.94  3.000
 K5Y  H28  CAW  CBD  110.04  3.000
 K5Y  H29  CAW  NAX  108.07  3.000
 K5Y  H28  CAW  NAX  114.18  3.000
 K5Y  CBD  CAW  NAX  108.56  3.000
 K5Y  H30  CBD  CBB  108.20  3.000
 K5Y  H30  CBD  OAC  110.38  3.000
 K5Y  CBB  CBD  OAC  110.42  3.000
 K5Y  H30  CBD  CAW  107.66  3.000
 K5Y  OAC  CBD  CAW  108.84  3.000
 K5Y  CBB  CBD  CAW  111.31  3.000
 K5Y  H31  OAC  CBD  103.81  3.000
 K5Y  CAJ  CBB  CAK  118.45  3.000
 K5Y  CAK  CBB  CBD  120.41  3.000
 K5Y  CAJ  CBB  CBD  121.11  3.000
 K5Y  H32  CAK  CBC  119.06  3.000
 K5Y  H32  CAK  CBB  118.73  3.000
 K5Y  CBC  CAK  CBB  122.21  3.000
 K5Y  H33  CAJ  CAI  119.13  3.000
 K5Y  H33  CAJ  CBB  120.36  3.000
 K5Y  CAI  CAJ  CBB  120.51  3.000
 K5Y  H34  CAI  CBA  119.20  3.000
 K5Y  H34  CAI  CAJ  120.39  3.000
 K5Y  CBA  CAI  CAJ  120.41  3.000
 K5Y  CBC  CBA  OAB  123.07  3.000
 K5Y  CBC  CBA  CAI  120.15  3.000
 K5Y  OAB  CBA  CAI  116.78  3.000
 K5Y  H35  OAB  CBA  112.14  3.000
 K5Y  CAR  CBC  CBA  119.72  3.000
 K5Y  CAR  CBC  CAK  122.01  3.000
 K5Y  CBA  CBC  CAK  118.27  3.000
 K5Y  H37  CAR  H36  106.27  3.000
 K5Y  H37  CAR  OAA  111.10  3.000
 K5Y  H36  CAR  OAA  110.95  3.000
 K5Y  H37  CAR  CBC  109.14  3.000
 K5Y  H36  CAR  CBC  109.17  3.000
 K5Y  OAA  CAR  CBC  110.12  3.000
 K5Y  H38  OAA  CAR  108.01  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
 K5Y  CONST_01  CAF  CAH  CAZ  CAG     0.00   0.0  0
 K5Y  CONST_02  CAF  CAD  CAE  CAG     0.00   0.0  0
 K5Y  CONST_03  CAH  CAZ  CAG  CAE     0.00   0.0  0
 K5Y  CONST_04  CAH  CAF  CAD  CAE     0.00   0.0  0
 K5Y  CONST_05  CAZ  CAG  CAE  CAD     0.00   0.0  0
 K5Y  CONST_06  CAZ  CAH  CAF  CAD     0.00   0.0  0
 K5Y  CONST_07  CBA  CAI  CAJ  CBB     0.00   0.0  0
 K5Y  CONST_08  CBA  CBC  CAK  CBB     0.00   0.0  0
 K5Y  CONST_09  CAI  CBA  CBC  CAK     0.00   0.0  0
 K5Y  CONST_10  CAI  CAJ  CBB  CAK     0.00   0.0  0
 K5Y  CONST_11  CBC  CBA  CAI  CAJ     0.00   0.0  0
 K5Y  CONST_12  CBC  CAK  CBB  CAJ     0.00   0.0  0
 K5Y  CONST_13  CAV  CAZ  CAG  CAE   180.00   0.0  0
 K5Y  CONST_14  CAV  CAZ  CAH  CAF   180.00   0.0  0
 K5Y  CONST_15  CAI  CAJ  CBB  CBD   180.00   0.0  0
 K5Y  CONST_16  CBC  CAK  CBB  CBD   180.00   0.0  0
 K5Y  CONST_17  CAR  CBC  CAK  CBB   180.00   0.0  0
 K5Y  CONST_18  OAB  CBA  CBC  CAK   180.00   0.0  0
 K5Y  CONST_19  OAB  CBA  CAI  CAJ   180.00   0.0  0
 K5Y  CONST_20  CAR  CBC  CBA  CAI   180.00   0.0  0
 K5Y  CONST_21  H5   CAH  CAZ  CAG   180.00   0.0  0
 K5Y  CONST_22  H3   CAD  CAE  CAG   180.00   0.0  0
 K5Y  CONST_23  H4   CAF  CAD  CAE   180.00   0.0  0
 K5Y  CONST_24  H1   CAG  CAE  CAD   180.00   0.0  0
 K5Y  CONST_25  H2   CAE  CAD  CAF   180.00   0.0  0
 K5Y  CONST_26  H34  CAI  CAJ  CBB   180.00   0.0  0
 K5Y  CONST_27  H33  CAJ  CBB  CAK   180.00   0.0  0
 K5Y  CONST_28  H32  CAK  CBB  CAJ   180.00   0.0  0
 K5Y  Var_01    CAQ  CAV  CAZ  CAG    90.51  30.0  2
 K5Y  Var_02    OAA  CAR  CBC  CAK     2.30  30.0  2
 K5Y  Var_03    CAP  CAQ  CAV  CAZ  -179.16  30.0  3
 K5Y  Var_04    CAU  CAP  CAQ  CAV   179.15  30.0  3
 K5Y  Var_05    OAY  CAU  CAP  CAQ  -179.61  30.0  3
 K5Y  Var_06    CAO  CAT  OAY  CAU  -179.86  30.0  3
 K5Y  Var_07    CAM  CAO  CAT  OAY   178.07  30.0  2
 K5Y  Var_08    CAL  CAM  CAO  CAT   179.86  30.0  1
 K5Y  Var_09    CAN  CAL  CAM  CAO   177.73  30.0  2
 K5Y  Var_10    CAS  CAN  CAL  CAM   179.92  30.0  2
 K5Y  Var_11    NAX  CAS  CAN  CAL   177.15  30.0  1
 K5Y  Var_12    CAW  NAX  CAS  CAN  -177.65  30.0  2
 K5Y  Var_13    CBD  CAW  NAX  CAS   161.41  30.0  1

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
 K5Y  chir_01  CBD  CBB  OAC  CAW  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
 K5Y  plan-1  CAG  0.020
 K5Y  plan-1  CAE  0.020
 K5Y  plan-1  CAD  0.020
 K5Y  plan-1  CAF  0.020
 K5Y  plan-1  CAH  0.020
 K5Y  plan-1  CAZ  0.020
 K5Y  plan-1  CAV  0.020
 K5Y  plan-1  H1   0.020
 K5Y  plan-1  H2   0.020
 K5Y  plan-1  H3   0.020
 K5Y  plan-1  H4   0.020
 K5Y  plan-1  H5   0.020
 K5Y  plan-2  CBD  0.020
 K5Y  plan-2  CBB  0.020
 K5Y  plan-2  CAK  0.020
 K5Y  plan-2  CAJ  0.020
 K5Y  plan-2  CAI  0.020
 K5Y  plan-2  CBA  0.020
 K5Y  plan-2  OAB  0.020
 K5Y  plan-2  CBC  0.020
 K5Y  plan-2  CAR  0.020
 K5Y  plan-2  H32  0.020
 K5Y  plan-2  H33  0.020
 K5Y  plan-2  H34  0.020

