# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 22:09:21 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: N-[(1R,2S)-1-hydroxy-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)[C@@H](O)c2noc(n2)c3ccccc3
#
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
 6KZ  6KZ  N-[(1R,2S)-1-hydroxy-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide  ligand  66  33  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6KZ
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
 6KZ  C3    C  CH2   0  -0.326  -4.5846  -0.6116  -2.4583
 6KZ  C2    C  CH2   0  -0.182  -6.0376  -0.9153  -2.1402
 6KZ  O1    O  O2    0  -0.483  -6.2185  -2.2793  -1.8223
 6KZ  C6    C  CH2   0  -0.173  -5.4224  -2.6599  -0.7239
 6KZ  C5    C  CH2   0  -0.338  -3.9439  -2.4140  -0.9859
 6KZ  N4    N  NT    0  -0.509  -3.7363  -1.0256  -1.3566
 6KZ  C7    C  C     0   0.749  -3.0269  -0.1067  -0.6465
 6KZ  O28   O  O     0  -0.535  -3.0932   1.0982  -0.8712
 6KZ  N8    N  NH1   0  -0.678  -2.2312  -0.5892   0.3560
 6KZ  C9    C  CH1   0  -0.206  -1.3695   0.3244   1.0592
 6KZ  C27   C  CH2   0  -0.441  -0.6175  -0.4227   2.1639
 6KZ  C31   C  CH1   0  -0.230  -1.5075  -1.1372   3.1825
 6KZ  C33   C  CH3   0  -0.652  -0.6335  -1.8772   4.1905
 6KZ  C32   C  CH3   0  -0.663  -2.4552  -0.1782   3.8938
 6KZ  C10   C  C     0   0.585  -0.3470   0.9510   0.1130
 6KZ  O29   O  O     0  -0.485   0.1921   0.2946  -0.7619
 6KZ  N11   N  NH1   0  -0.653  -0.0516   2.2388   0.3703
 6KZ  C12   C  CH1   0  -0.106   0.9215   3.0126  -0.3715
 6KZ  C13   C  CH2   0  -0.442   0.3873   4.4135  -0.6525
 6KZ  C14   C  CH3   0  -0.667  -0.8356   4.3949  -1.5591
 6KZ  C15   C  CH1   0  -0.044   2.2626   3.0383   0.3890
 6KZ  O30   O  OH1   0  -0.649   2.1538   3.6126   1.6591
 6KZ  C16   C  CR5   0   0.307   2.8159   1.6484   0.4504
 6KZ  N20   N  N     0  -0.453   3.3320   1.0056  -0.6308
 6KZ  N17   N  N     0  -0.147   2.7915   0.9312   1.5292
 6KZ  O18   O  O     0  -0.340   3.3145  -0.2701   1.1329
 6KZ  C19   C  CR5   0   0.563   3.6136  -0.1640  -0.1553
 6KZ  C21   C  CR6   0  -0.055   4.1964  -1.3010  -0.8498
 6KZ  C22   C  CR16  0  -0.269   4.5288  -2.4741  -0.1714
 6KZ  C23   C  CR16  0  -0.240   5.0848  -3.5362  -0.8661
 6KZ  C24   C  CR16  0  -0.243   5.3089  -3.4377  -2.2334
 6KZ  C25   C  CR16  0  -0.239   4.9764  -2.2705  -2.9102
 6KZ  C26   C  CR16  0  -0.273   4.4227  -1.2037  -2.2231
 6KZ  H15   H  HCH1  0   0.278   2.9641   3.6518  -0.1835
 6KZ  H31C  H  HCH2  0   0.243  -4.2814  -1.1528  -3.3611
 6KZ  H32C  H  HCH2  0   0.267  -4.4572   0.4504  -2.6496
 6KZ  H21C  H  HCH2  0   0.207  -6.3689  -0.2785  -1.3076
 6KZ  H22C  H  HCH2  0   0.241  -6.6662  -0.6959  -3.0045
 6KZ  H61C  H  HCH2  0   0.207  -5.7222  -2.1099   0.1796
 6KZ  H62C  H  HCH2  0   0.244  -5.5948  -3.7223  -0.5455
 6KZ  H51C  H  HCH2  0   0.256  -3.3895  -2.6853  -0.0906
 6KZ  H52C  H  HCH2  0   0.250  -3.5925  -3.0624  -1.7949
 6KZ  H8    H  HNH1  0   0.395  -1.8845  -1.5318   0.2799
 6KZ  H9    H  HCH1  0   0.267  -1.9787   1.1106   1.5126
 6KZ  H271  H  HCH2  0   0.239   0.0562  -1.1482   1.6963
 6KZ  H272  H  HCH2  0   0.242   0.0243   0.2943   2.6855
 6KZ  H31   H  HCH1  0   0.220  -2.1137  -1.8828   2.6569
 6KZ  H331  H  HCH3  0   0.215  -0.0230  -1.1776   4.7660
 6KZ  H332  H  HCH3  0   0.228  -1.2422  -2.4433   4.8970
 6KZ  H333  H  HCH3  0   0.225   0.0424  -2.5783   3.6972
 6KZ  H321  H  HCH3  0   0.231  -3.1353   0.3189   3.2007
 6KZ  H322  H  HCH3  0   0.230  -3.0693  -0.7090   4.6233
 6KZ  H323  H  HCH3  0   0.215  -1.8995   0.5959   4.4293
 6KZ  H11   H  HNH1  0   0.401  -0.6267   2.7287   1.0386
 6KZ  H12   H  HCH1  0   0.268   1.0947   2.5096  -1.3257
 6KZ  H131  H  HCH2  0   0.232   0.1535   4.9186   0.2886
 6KZ  H132  H  HCH2  0   0.241   1.1842   4.9941  -1.1229
 6KZ  H141  H  HCH3  0   0.234  -1.1979   5.4064  -1.7419
 6KZ  H142  H  HCH3  0   0.222  -0.5992   3.9469  -2.5256
 6KZ  H143  H  HCH3  0   0.230  -1.6550   3.8230  -1.1226
 6KZ  H30   H  HOH1  0   0.447   1.5441   3.0859   2.1892
 6KZ  H22   H  HCR6  0   0.267   4.3614  -2.5666   0.8935
 6KZ  H26   H  HCR6  0   0.268   4.1610  -0.2953  -2.7492
 6KZ  H23   H  HCR6  0   0.270   5.3457  -4.4431  -0.3375
 6KZ  H24   H  HCR6  0   0.270   5.7424  -4.2708  -2.7705
 6KZ  H25   H  HCR6  0   0.269   5.1481  -2.1911  -3.9752

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
 6KZ  C3   C2    single    1.518  0.020  1.518
 6KZ  C3   N4    single    1.451  0.020  1.451
 6KZ  C2   O1    single    1.412  0.020  1.412
 6KZ  O1   C6    single    1.409  0.020  1.409
 6KZ  C6   C5    single    1.522  0.020  1.522
 6KZ  C5   N4    single    1.452  0.020  1.452
 6KZ  N4   C7    single    1.361  0.020  1.361
 6KZ  C7   O28   double    1.227  0.020  1.227
 6KZ  C7   N8    single    1.368  0.020  1.368
 6KZ  N8   C9    single    1.439  0.020  1.439
 6KZ  C9   C27   single    1.531  0.020  1.531
 6KZ  C9   C10   single    1.528  0.020  1.528
 6KZ  C27  C31   single    1.530  0.020  1.530
 6KZ  C31  C33   single    1.526  0.020  1.526
 6KZ  C31  C32   single    1.524  0.020  1.524
 6KZ  C10  O29   double    1.219  0.020  1.219
 6KZ  C10  N11   single    1.346  0.020  1.346
 6KZ  N11  C12   single    1.448  0.020  1.448
 6KZ  C12  C13   single    1.525  0.020  1.525
 6KZ  C12  C15   single    1.542  0.020  1.542
 6KZ  C13  C14   single    1.522  0.020  1.522
 6KZ  C15  O30   single    1.398  0.020  1.398
 6KZ  C15  C16   single    1.497  0.020  1.497
 6KZ  C16  N20   aromatic  1.360  0.020  1.360
 6KZ  C16  N17   aromatic  1.296  0.020  1.296
 6KZ  N20  C19   aromatic  1.294  0.020  1.294
 6KZ  N17  O18   aromatic  1.369  0.020  1.369
 6KZ  O18  C19   aromatic  1.327  0.020  1.327
 6KZ  C19  C21   single    1.454  0.020  1.454
 6KZ  C21  C22   aromatic  1.395  0.020  1.395
 6KZ  C21  C26   aromatic  1.395  0.020  1.395
 6KZ  C22  C23   aromatic  1.386  0.020  1.386
 6KZ  C23  C24   aromatic  1.389  0.020  1.389
 6KZ  C24  C25   aromatic  1.390  0.020  1.390
 6KZ  C25  C26   aromatic  1.384  0.020  1.384
 6KZ  C15  H15   single    0.970  0.020  1.090
 6KZ  C3   H31C  single    0.970  0.020  1.090
 6KZ  C3   H32C  single    0.970  0.020  1.090
 6KZ  C2   H21C  single    0.970  0.020  1.090
 6KZ  C2   H22C  single    0.970  0.020  1.090
 6KZ  C6   H61C  single    0.970  0.020  1.090
 6KZ  C6   H62C  single    0.970  0.020  1.090
 6KZ  C5   H51C  single    0.970  0.020  1.090
 6KZ  C5   H52C  single    0.970  0.020  1.090
 6KZ  N8   H8    single    0.890  0.020  1.040
 6KZ  C9   H9    single    0.970  0.020  1.090
 6KZ  C27  H271  single    0.970  0.020  1.090
 6KZ  C27  H272  single    0.970  0.020  1.090
 6KZ  C31  H31   single    0.970  0.020  1.090
 6KZ  C33  H331  single    0.970  0.020  1.090
 6KZ  C33  H332  single    0.970  0.020  1.090
 6KZ  C33  H333  single    0.970  0.020  1.090
 6KZ  C32  H321  single    0.970  0.020  1.090
 6KZ  C32  H322  single    0.970  0.020  1.090
 6KZ  C32  H323  single    0.970  0.020  1.090
 6KZ  N11  H11   single    0.860  0.020  1.020
 6KZ  C12  H12   single    0.970  0.020  1.090
 6KZ  C13  H131  single    0.970  0.020  1.090
 6KZ  C13  H132  single    0.970  0.020  1.090
 6KZ  C14  H141  single    0.970  0.020  1.090
 6KZ  C14  H142  single    0.970  0.020  1.090
 6KZ  C14  H143  single    0.970  0.020  1.090
 6KZ  O30  H30   single    0.850  0.020  0.980
 6KZ  C22  H22   single    0.930  0.020  1.080
 6KZ  C26  H26   single    0.930  0.020  1.080
 6KZ  C23  H23   single    0.930  0.020  1.080
 6KZ  C24  H24   single    0.930  0.020  1.080
 6KZ  C25  H25   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
 6KZ  H32C  C3   H31C  107.77  3.000
 6KZ  H32C  C3   N4    110.12  3.000
 6KZ  H31C  C3   N4    108.85  3.000
 6KZ  H32C  C3   C2    110.17  3.000
 6KZ  H31C  C3   C2    109.80  3.000
 6KZ  N4    C3   C2    110.09  3.000
 6KZ  H22C  C2   H21C  108.05  3.000
 6KZ  H22C  C2   O1    107.39  3.000
 6KZ  H21C  C2   O1    110.51  3.000
 6KZ  H22C  C2   C3    110.20  3.000
 6KZ  H21C  C2   C3    109.34  3.000
 6KZ  O1    C2   C3    111.29  3.000
 6KZ  C6    O1   C2    111.34  3.000
 6KZ  H62C  C6   H61C  108.04  3.000
 6KZ  H62C  C6   C5    109.82  3.000
 6KZ  H61C  C6   C5    109.01  3.000
 6KZ  H62C  C6   O1    107.53  3.000
 6KZ  H61C  C6   O1    110.58  3.000
 6KZ  C5    C6   O1    111.78  3.000
 6KZ  H52C  C5   H51C  107.28  3.000
 6KZ  H52C  C5   N4    109.39  3.000
 6KZ  H51C  C5   N4    112.08  3.000
 6KZ  H52C  C5   C6    110.08  3.000
 6KZ  H51C  C5   C6    108.25  3.000
 6KZ  N4    C5   C6    109.72  3.000
 6KZ  C7    N4   C5    125.95  3.000
 6KZ  C7    N4   C3    120.55  3.000
 6KZ  C5    N4   C3    112.53  3.000
 6KZ  N8    C7   O28   120.79  3.000
 6KZ  N8    C7   N4    116.58  3.000
 6KZ  O28   C7   N4    122.63  3.000
 6KZ  H8    N8   C9    115.14  3.000
 6KZ  H8    N8   C7    118.36  3.000
 6KZ  C9    N8   C7    118.84  3.000
 6KZ  H9    C9   C10   109.57  3.000
 6KZ  H9    C9   C27   108.99  3.000
 6KZ  C10   C9   C27   108.56  3.000
 6KZ  H9    C9   N8    109.00  3.000
 6KZ  C10   C9   N8    111.01  3.000
 6KZ  C27   C9   N8    109.68  3.000
 6KZ  H272  C27  H271  106.07  3.000
 6KZ  H272  C27  C31   109.26  3.000
 6KZ  H271  C27  C31   109.45  3.000
 6KZ  H272  C27  C9    108.19  3.000
 6KZ  H271  C27  C9    108.50  3.000
 6KZ  C31   C27  C9    114.99  3.000
 6KZ  H31   C31  C32   107.95  3.000
 6KZ  H31   C31  C33   107.69  3.000
 6KZ  C32   C31  C33   110.67  3.000
 6KZ  H31   C31  C27   108.69  3.000
 6KZ  C32   C31  C27   112.25  3.000
 6KZ  C33   C31  C27   109.46  3.000
 6KZ  H333  C33  H332  107.75  3.000
 6KZ  H333  C33  H331  107.66  3.000
 6KZ  H332  C33  H331  107.64  3.000
 6KZ  H333  C33  C31   111.57  3.000
 6KZ  H332  C33  C31   111.10  3.000
 6KZ  H331  C33  C31   110.95  3.000
 6KZ  H323  C32  H322  107.63  3.000
 6KZ  H323  C32  H321  107.79  3.000
 6KZ  H322  C32  H321  107.18  3.000
 6KZ  H323  C32  C31   110.98  3.000
 6KZ  H322  C32  C31   110.84  3.000
 6KZ  H321  C32  C31   112.20  3.000
 6KZ  N11   C10  O29   123.72  3.000
 6KZ  N11   C10  C9    114.89  3.000
 6KZ  O29   C10  C9    121.31  3.000
 6KZ  H11   N11  C12   117.59  3.000
 6KZ  H11   N11  C10   117.79  3.000
 6KZ  C12   N11  C10   124.12  3.000
 6KZ  H12   C12  C15   107.49  3.000
 6KZ  H12   C12  C13   108.51  3.000
 6KZ  C15   C12  C13   112.34  3.000
 6KZ  H12   C12  N11   107.94  3.000
 6KZ  C15   C12  N11   109.93  3.000
 6KZ  C13   C12  N11   110.48  3.000
 6KZ  H132  C13  H131  106.33  3.000
 6KZ  H132  C13  C14   109.63  3.000
 6KZ  H131  C13  C14   110.27  3.000
 6KZ  H132  C13  C12   108.18  3.000
 6KZ  H131  C13  C12   109.91  3.000
 6KZ  C14   C13  C12   112.32  3.000
 6KZ  H143  C14  H142  107.58  3.000
 6KZ  H143  C14  H141  107.70  3.000
 6KZ  H142  C14  H141  107.73  3.000
 6KZ  H143  C14  C13   111.82  3.000
 6KZ  H142  C14  C13   111.01  3.000
 6KZ  H141  C14  C13   110.83  3.000
 6KZ  H15   C15  C16   107.77  3.000
 6KZ  H15   C15  O30   107.16  3.000
 6KZ  C16   C15  O30   111.89  3.000
 6KZ  H15   C15  C12   108.00  3.000
 6KZ  C16   C15  C12   109.04  3.000
 6KZ  O30   C15  C12   112.78  3.000
 6KZ  H30   O30  C15   108.91  3.000
 6KZ  N17   C16  N20   114.05  3.000
 6KZ  N17   C16  C15   122.75  3.000
 6KZ  N20   C16  C15   123.13  3.000
 6KZ  C19   N20  C16   102.58  3.000
 6KZ  O18   N17  C16   103.74  3.000
 6KZ  C19   O18  N17   107.28  3.000
 6KZ  C21   C19  O18   119.44  3.000
 6KZ  C21   C19  N20   128.21  3.000
 6KZ  O18   C19  N20   112.34  3.000
 6KZ  C26   C21  C22   119.91  3.000
 6KZ  C26   C21  C19   118.72  3.000
 6KZ  C22   C21  C19   121.37  3.000
 6KZ  H22   C22  C23   119.34  3.000
 6KZ  H22   C22  C21   120.91  3.000
 6KZ  C23   C22  C21   119.75  3.000
 6KZ  H23   C23  C24   120.11  3.000
 6KZ  H23   C23  C22   119.63  3.000
 6KZ  C24   C23  C22   120.26  3.000
 6KZ  H24   C24  C25   120.05  3.000
 6KZ  H24   C24  C23   119.92  3.000
 6KZ  C25   C24  C23   120.03  3.000
 6KZ  H25   C25  C26   119.71  3.000
 6KZ  H25   C25  C24   120.21  3.000
 6KZ  C26   C25  C24   120.08  3.000
 6KZ  H26   C26  C25   120.15  3.000
 6KZ  H26   C26  C21   119.87  3.000
 6KZ  C25   C26  C21   119.98  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
 6KZ  CONST_01  O18   C19  N20  C16    0.00   0.0  0
 6KZ  CONST_02  C21   C19  N20  C16  180.00   0.0  0
 6KZ  CONST_03  C19   O18  N17  C16    0.00   0.0  0
 6KZ  CONST_04  O18   N17  C16  N20    0.00   0.0  0
 6KZ  CONST_05  N17   O18  C19  N20    0.00   0.0  0
 6KZ  CONST_06  C22   C21  C19  N20  180.00   0.0  0
 6KZ  CONST_07  C26   C21  C19  N20    0.00   0.0  0
 6KZ  CONST_08  C19   N20  C16  N17    0.00   0.0  0
 6KZ  CONST_09  C21   C19  O18  N17  180.00   0.0  0
 6KZ  CONST_10  C22   C21  C19  O18    0.00   0.0  0
 6KZ  CONST_11  C26   C21  C19  O18  180.00   0.0  0
 6KZ  CONST_12  C23   C22  C21  C19  180.00   0.0  0
 6KZ  CONST_13  C25   C26  C21  C19  180.00   0.0  0
 6KZ  CONST_14  C24   C23  C22  C21    0.00   0.0  0
 6KZ  CONST_15  C24   C25  C26  C21    0.00   0.0  0
 6KZ  CONST_16  C25   C26  C21  C22    0.00   0.0  0
 6KZ  CONST_17  C25   C24  C23  C22    0.00   0.0  0
 6KZ  CONST_18  C26   C21  C22  C23    0.00   0.0  0
 6KZ  CONST_19  C26   C25  C24  C23    0.00   0.0  0
 6KZ  CONST_20  C19   N20  C16  C15  180.00   0.0  0
 6KZ  CONST_21  O18   N17  C16  C15  180.00   0.0  0
 6KZ  CONST_22  H22   C22  C21  C19    0.00   0.0  0
 6KZ  CONST_23  H26   C26  C21  C19    0.00   0.0  0
 6KZ  CONST_24  H23   C23  C22  C21  180.00   0.0  0
 6KZ  CONST_25  H25   C25  C26  C21  180.00   0.0  0
 6KZ  CONST_26  H24   C24  C23  C22  180.00   0.0  0
 6KZ  CONST_27  O28   C7   N4   C3     0.00   0.0  0
 6KZ  CONST_28  O28   C7   N4   C5   180.00   0.0  0
 6KZ  CONST_29  N8    C7   N4   C3   180.00   0.0  0
 6KZ  CONST_30  N8    C7   N4   C5     0.00   0.0  0
 6KZ  CONST_31  C9    N8   C7   N4   180.00   0.0  0
 6KZ  CONST_33  C9    N8   C7   O28    0.00   0.0  0
 6KZ  CONST_34  C12   N11  C10  C9   180.00   0.0  0
 6KZ  CONST_35  C12   N11  C10  O29    0.00   0.0  0
 6KZ  CONST_36  H11   N11  C10  C9     0.00   0.0  0
 6KZ  Var_01    C6    C5   N4   C3   -53.22  30.0  1
 6KZ  Var_02    C5    N4   C3   C2    53.73  30.0  1
 6KZ  Var_03    C5    C6   O1   C2   -58.30  30.0  1
 6KZ  Var_04    N4    C3   C2   O1   -55.44  30.0  1
 6KZ  Var_05    N4    C5   C6   O1    54.97  30.0  1
 6KZ  Var_06    H21C  C2   O1   C6   -63.35  30.0  1
 6KZ  Var_07    C33   C31  C27  C9   177.99  30.0  3
 6KZ  Var_08    H331  C33  C31  C27   63.51  30.0  3
 6KZ  Var_09    H321  C32  C31  C27   60.95  30.0  3
 6KZ  Var_10    H141  C14  C13  C12  179.88  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
 6KZ  chir_01  C9   N8   C27  C10  negativ
 6KZ  chir_02  C12  N11  C13  C15  negativ
 6KZ  chir_03  C15  O30  C12  C16  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
 6KZ  plan-1  C15  0.020
 6KZ  plan-1  C16  0.020
 6KZ  plan-1  N20  0.020
 6KZ  plan-1  N17  0.020
 6KZ  plan-1  O18  0.020
 6KZ  plan-1  C19  0.020
 6KZ  plan-1  C21  0.020
 6KZ  plan-2  C19  0.020
 6KZ  plan-2  C21  0.020
 6KZ  plan-2  C22  0.020
 6KZ  plan-2  C23  0.020
 6KZ  plan-2  C24  0.020
 6KZ  plan-2  C25  0.020
 6KZ  plan-2  C26  0.020
 6KZ  plan-2  H22  0.020
 6KZ  plan-2  H26  0.020
 6KZ  plan-2  H23  0.020
 6KZ  plan-2  H24  0.020
 6KZ  plan-2  H25  0.020
 6KZ  plan-3  C3   0.020
 6KZ  plan-3  C5   0.020
 6KZ  plan-3  N4   0.020
 6KZ  plan-3  C7   0.020
 6KZ  plan-3  O28  0.020
 6KZ  plan-3  N8   0.020
 6KZ  plan-3  C9   0.020
 6KZ  plan-3  H8   0.020
 6KZ  plan-4  C9   0.020
 6KZ  plan-4  C10  0.020
 6KZ  plan-4  O29  0.020
 6KZ  plan-4  N11  0.020
 6KZ  plan-4  C12  0.020
 6KZ  plan-4  H11  0.020

