# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 14:04:54 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-1-[[4-(oxidanylcarbamoyl)phenyl]methylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc2ccc(cc2)C(=O)NO
#
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
 A6I  A6I  '(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-1-[[4-(oxidanylcarbamoyl)phenyl]methylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate'  peptide  67  35  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A6I
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
 A6I  C21  C  CH2   0  -0.241    5.5585  -1.6813   1.3627
 A6I  C22  C  CR6   0   0.075    6.9029  -2.2243   0.9854
 A6I  C24  C  CR16  0  -0.242    8.2799  -3.5567  -0.4826
 A6I  C26  C  CR16  0  -0.242    9.2821  -2.3863   1.3622
 A6I  C19  C  C     0   0.765    4.0996   0.0148   0.6182
 A6I  C23  C  CR16  0  -0.285    7.0361  -3.0615  -0.1199
 A6I  C25  C  CR16  0  -0.261    9.4061  -3.2200   0.2592
 A6I  C27  C  CR16  0  -0.296    8.0353  -1.8890   1.7200
 A6I  O20  O  O2    0  -0.478    5.2890  -0.5773   0.4891
 A6I  O28  O  O     0  -0.515    3.2574  -0.3101   1.4301
 A6I  N18  N  NH1   0  -0.661    3.9599   1.0338  -0.2522
 A6I  C13  C  CH1   0  -0.204    2.6906   1.6967  -0.3862
 A6I  C12  C  C     0   0.572    1.6153   0.7186  -0.8661
 A6I  O29  O  O     0  -0.493    1.8742  -0.1956  -1.6318
 A6I  C14  C  CH2   0  -0.444    2.7987   2.8454  -1.3910
 A6I  C15  C  CH1   0  -0.237    3.8151   3.9322  -1.0329
 A6I  C17  C  CH3   0  -0.664    3.5192   4.5750   0.3176
 A6I  C16  C  CH3   0  -0.651    3.8335   4.9860  -2.1358
 A6I  N11  N  NH1   0  -0.640    0.3814   0.9977  -0.4261
 A6I  C10  C  CH1   0  -0.201   -0.7851   0.2389  -0.8014
 A6I  C09  C  C     0   0.558   -2.0094   1.1280  -0.6127
 A6I  O31  O  O     0  -0.489   -2.0173   2.0334   0.2086
 A6I  C30  C  CH3   0  -0.653   -0.9485  -1.0286   0.0421
 A6I  C03  C  CR6   0  -0.075   -7.2702  -1.0080   0.7920
 A6I  C04  C  CR16  0  -0.247   -6.0075  -0.7961   1.3434
 A6I  C05  C  CR16  0  -0.281   -5.0749  -0.0180   0.6825
 A6I  C06  C  CR6   0   0.123   -5.3723   0.5525  -0.5539
 A6I  C07  C  CH2   0  -0.375   -4.3633   1.4116  -1.2745
 A6I  C32  C  CR16  0  -0.297   -6.6251   0.3242  -1.1096
 A6I  C33  C  CR16  0  -0.264   -7.5696  -0.4454  -0.4455
 A6I  N08  N  NH1   0  -0.622   -3.0616   0.7933  -1.3714
 A6I  N34  N  NH1   0  -0.384   -9.5299  -1.6075   1.2836
 A6I  O01  O  O     0  -0.460   -7.8603  -2.7381   2.3127
 A6I  O35  O  OH1   0  -0.539  -10.4856  -2.2293   2.0305
 A6I  H7   H  HCH2  0   0.249    4.7870  -2.4452   1.2469
 A6I  H8   H  HCH2  0   0.249    5.5533  -1.3477   2.4022
 A6I  H9   H  HCR6  0   0.258    8.3709  -4.2095  -1.3410
 A6I  H10  H  HCR6  0   0.258   10.1550  -2.1241   1.9459
 A6I  H20  H  HCR6  0   0.255    6.1602  -3.3343  -0.6974
 A6I  H21  H  HCR6  0   0.259   10.3763  -3.6101  -0.0197
 A6I  H22  H  HCR6  0   0.255    7.9433  -1.2378   2.5813
 A6I  H30  H  HNH1  0   0.402    4.6348   1.1309  -0.9948
 A6I  H2   H  HCH1  0   0.270    2.3945   2.0999   0.5867
 A6I  H15  H  HCH2  0   0.247    3.0406   2.4312  -2.3757
 A6I  H16  H  HCH2  0   0.247    1.8097   3.3047  -1.4848
 A6I  H3   H  HCH1  0   0.224    4.8119   3.4802  -0.9874
 A6I  H4   H  HCH3  0   0.233    4.2237   5.3821   0.5240
 A6I  H5   H  HCH3  0   0.217    2.5132   5.0019   0.3323
 A6I  H6   H  HCH3  0   0.231    3.5934   3.8654   1.1427
 A6I  H17  H  HCH3  0   0.216    2.8657   5.4876  -2.2120
 A6I  H18  H  HCH3  0   0.229    4.5870   5.7491  -1.9365
 A6I  H19  H  HCH3  0   0.227    4.0569   4.5450  -3.1087
 A6I  H29  H  HNH1  0   0.399    0.2514   1.7195   0.2673
 A6I  H1   H  HCH1  0   0.279   -0.6954  -0.0405  -1.8534
 A6I  H23  H  HCH3  0   0.237   -1.0654  -0.7796   1.0972
 A6I  H24  H  HCH3  0   0.239   -1.8196  -1.6020  -0.2745
 A6I  H25  H  HCH3  0   0.255   -0.0718  -1.6646  -0.0660
 A6I  H11  H  HCR6  0   0.264   -5.7570  -1.2335   2.3006
 A6I  H12  H  HCR6  0   0.256   -4.1079   0.1481   1.1404
 A6I  H13  H  HCH2  0   0.278   -4.7204   1.6362  -2.2799
 A6I  H14  H  HCH2  0   0.277   -4.2518   2.3662  -0.7597
 A6I  H26  H  HCR6  0   0.264   -6.8674   0.7409  -2.0796
 A6I  H27  H  HCR6  0   0.266   -8.5255  -0.6230  -0.9214
 A6I  H28  H  HNH1  0   0.411   -2.9644   0.0329  -2.0260
 A6I  H31  H  HNH1  0   0.418   -9.8204  -0.7145   0.9116
 A6I  H32  H  HOH1  0   0.480  -10.8493  -2.9252   1.4685
 A6I  C02  C  C     0   0.499   -8.2293  -1.8673   1.5460

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
 A6I  C10  C09  single    1.525  0.020  1.525
 A6I  C10  C30  single    1.531  0.020  1.531
 A6I  C10  N11  single    1.441  0.020  1.441
 A6I  C13  C12  single    1.531  0.020  1.531
 A6I  C13  N18  single    1.438  0.020  1.438
 A6I  C13  C14  single    1.530  0.020  1.530
 A6I  C15  C16  single    1.526  0.020  1.526
 A6I  C15  C14  single    1.531  0.020  1.531
 A6I  C15  C17  single    1.525  0.020  1.525
 A6I  C21  O20  single    1.433  0.020  1.433
 A6I  C21  C22  single    1.498  0.020  1.498
 A6I  C22  C27  aromatic  1.391  0.020  1.391
 A6I  C22  C23  aromatic  1.393  0.020  1.393
 A6I  C24  C25  aromatic  1.390  0.020  1.390
 A6I  C24  C23  aromatic  1.387  0.020  1.387
 A6I  C26  C27  aromatic  1.389  0.020  1.389
 A6I  C26  C25  aromatic  1.388  0.020  1.388
 A6I  C02  N34  single    1.352  0.020  1.352
 A6I  C02  C03  single    1.492  0.020  1.492
 A6I  C02  O01  double    1.217  0.020  1.217
 A6I  C03  C04  aromatic  1.394  0.020  1.394
 A6I  C03  C33  aromatic  1.392  0.020  1.392
 A6I  C04  C05  aromatic  1.383  0.020  1.383
 A6I  C05  C06  aromatic  1.394  0.020  1.394
 A6I  C06  C07  single    1.508  0.020  1.508
 A6I  C06  C32  aromatic  1.389  0.020  1.389
 A6I  C07  N08  single    1.444  0.020  1.444
 A6I  C09  O31  double    1.222  0.020  1.222
 A6I  C09  N08  single    1.340  0.020  1.340
 A6I  C12  O29  double    1.220  0.020  1.220
 A6I  C12  N11  single    1.339  0.020  1.339
 A6I  C19  O20  single    1.335  0.020  1.335
 A6I  C19  O28  double    1.214  0.020  1.214
 A6I  C19  N18  single    1.347  0.020  1.347
 A6I  C32  C33  aromatic  1.388  0.020  1.388
 A6I  N34  O35  single    1.363  0.020  1.363
 A6I  C10  H1   single    0.970  0.020  1.090
 A6I  C13  H2   single    0.970  0.020  1.090
 A6I  C15  H3   single    0.970  0.020  1.090
 A6I  C17  H4   single    0.970  0.020  1.090
 A6I  C17  H5   single    0.970  0.020  1.090
 A6I  C17  H6   single    0.970  0.020  1.090
 A6I  C21  H7   single    0.970  0.020  1.090
 A6I  C21  H8   single    0.970  0.020  1.090
 A6I  C24  H9   single    0.930  0.020  1.080
 A6I  C26  H10  single    0.930  0.020  1.080
 A6I  C04  H11  single    0.930  0.020  1.080
 A6I  C05  H12  single    0.930  0.020  1.080
 A6I  C07  H13  single    0.970  0.020  1.090
 A6I  C07  H14  single    0.970  0.020  1.090
 A6I  C14  H15  single    0.970  0.020  1.090
 A6I  C14  H16  single    0.970  0.020  1.090
 A6I  C16  H17  single    0.970  0.020  1.090
 A6I  C16  H18  single    0.970  0.020  1.090
 A6I  C16  H19  single    0.970  0.020  1.090
 A6I  C23  H20  single    0.930  0.020  1.080
 A6I  C25  H21  single    0.930  0.020  1.080
 A6I  C27  H22  single    0.930  0.020  1.080
 A6I  C30  H23  single    0.970  0.020  1.090
 A6I  C30  H24  single    0.970  0.020  1.090
 A6I  C30  H25  single    0.970  0.020  1.090
 A6I  C32  H26  single    0.930  0.020  1.080
 A6I  C33  H27  single    0.930  0.020  1.080
 A6I  N08  H28  single    0.860  0.020  1.020
 A6I  N11  H29  single    0.860  0.020  1.020
 A6I  N18  H30  single    0.860  0.020  1.020
 A6I  N34  H31  single    0.890  0.020  1.040
 A6I  O35  H32  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
 A6I  H8   C21  H7   108.15  3.000
 A6I  H8   C21  O20  110.12  3.000
 A6I  H7   C21  O20  109.96  3.000
 A6I  H8   C21  C22  110.78  3.000
 A6I  H7   C21  C22  110.72  3.000
 A6I  O20  C21  C22  107.12  3.000
 A6I  C27  C22  C23  119.09  3.000
 A6I  C23  C22  C21  120.23  3.000
 A6I  C27  C22  C21  120.68  3.000
 A6I  H9   C24  C25  120.09  3.000
 A6I  H9   C24  C23  119.88  3.000
 A6I  C25  C24  C23  120.03  3.000
 A6I  H10  C26  C27  119.88  3.000
 A6I  H10  C26  C25  120.13  3.000
 A6I  C27  C26  C25  119.99  3.000
 A6I  N18  C19  O28  124.23  3.000
 A6I  N18  C19  O20  111.43  3.000
 A6I  O28  C19  O20  124.34  3.000
 A6I  H20  C23  C24  119.70  3.000
 A6I  H20  C23  C22  119.78  3.000
 A6I  C24  C23  C22  120.52  3.000
 A6I  H21  C25  C26  120.09  3.000
 A6I  H21  C25  C24  120.09  3.000
 A6I  C26  C25  C24  119.82  3.000
 A6I  H22  C27  C26  119.74  3.000
 A6I  H22  C27  C22  119.71  3.000
 A6I  C26  C27  C22  120.55  3.000
 A6I  C19  O20  C21  116.76  3.000
 A6I  H30  N18  C13  118.55  3.000
 A6I  H30  N18  C19  118.63  3.000
 A6I  C13  N18  C19  120.02  3.000
 A6I  H2   C13  C14  109.05  3.000
 A6I  H2   C13  C12  108.91  3.000
 A6I  C14  C13  C12  108.87  3.000
 A6I  H2   C13  N18  109.02  3.000
 A6I  C14  C13  N18  110.18  3.000
 A6I  C12  C13  N18  110.77  3.000
 A6I  N11  C12  O29  123.90  3.000
 A6I  N11  C12  C13  114.27  3.000
 A6I  O29  C12  C13  121.76  3.000
 A6I  H16  C14  H15  106.34  3.000
 A6I  H16  C14  C15  108.79  3.000
 A6I  H15  C14  C15  109.40  3.000
 A6I  H16  C14  C13  107.91  3.000
 A6I  H15  C14  C13  108.79  3.000
 A6I  C15  C14  C13  115.23  3.000
 A6I  H3   C15  C16  107.70  3.000
 A6I  H3   C15  C17  108.29  3.000
 A6I  C16  C15  C17  110.58  3.000
 A6I  H3   C15  C14  108.72  3.000
 A6I  C17  C15  C14  112.20  3.000
 A6I  C16  C15  C14  109.23  3.000
 A6I  H6   C17  H5   107.85  3.000
 A6I  H6   C17  H4   107.11  3.000
 A6I  H5   C17  H4   107.63  3.000
 A6I  H6   C17  C15  112.49  3.000
 A6I  H5   C17  C15  110.81  3.000
 A6I  H4   C17  C15  110.74  3.000
 A6I  H19  C16  H18  107.71  3.000
 A6I  H19  C16  H17  107.74  3.000
 A6I  H18  C16  H17  107.67  3.000
 A6I  H19  C16  C15  111.58  3.000
 A6I  H18  C16  C15  111.06  3.000
 A6I  H17  C16  C15  110.90  3.000
 A6I  H29  N11  C10  116.81  3.000
 A6I  H29  N11  C12  119.57  3.000
 A6I  C10  N11  C12  123.39  3.000
 A6I  H1   C10  C30  109.13  3.000
 A6I  H1   C10  C09  109.53  3.000
 A6I  C30  C10  C09  109.20  3.000
 A6I  H1   C10  N11  108.60  3.000
 A6I  C30  C10  N11  112.26  3.000
 A6I  C09  C10  N11  108.10  3.000
 A6I  N08  C09  O31  124.09  3.000
 A6I  N08  C09  C10  114.51  3.000
 A6I  O31  C09  C10  121.34  3.000
 A6I  H25  C30  H24  107.91  3.000
 A6I  H25  C30  H23  108.41  3.000
 A6I  H24  C30  H23  108.39  3.000
 A6I  H25  C30  C10  110.06  3.000
 A6I  H24  C30  C10  111.15  3.000
 A6I  H23  C30  C10  110.82  3.000
 A6I  C33  C03  C04  119.01  3.000
 A6I  C33  C03  C02  122.94  3.000
 A6I  C04  C03  C02  118.02  3.000
 A6I  H11  C04  C05  119.62  3.000
 A6I  H11  C04  C03  119.89  3.000
 A6I  C05  C04  C03  120.49  3.000
 A6I  H12  C05  C06  120.19  3.000
 A6I  H12  C05  C04  119.11  3.000
 A6I  C06  C05  C04  120.69  3.000
 A6I  C32  C06  C07  120.37  3.000
 A6I  C32  C06  C05  118.68  3.000
 A6I  C07  C06  C05  120.94  3.000
 A6I  H14  C07  H13  106.77  3.000
 A6I  H14  C07  N08  108.32  3.000
 A6I  H13  C07  N08  108.75  3.000
 A6I  H14  C07  C06  109.97  3.000
 A6I  H13  C07  C06  109.80  3.000
 A6I  N08  C07  C06  113.02  3.000
 A6I  H26  C32  C33  119.32  3.000
 A6I  H26  C32  C06  119.78  3.000
 A6I  C33  C32  C06  120.89  3.000
 A6I  H27  C33  C32  118.80  3.000
 A6I  H27  C33  C03  120.96  3.000
 A6I  C32  C33  C03  120.22  3.000
 A6I  H28  N08  C07  116.97  3.000
 A6I  H28  N08  C09  118.71  3.000
 A6I  C07  N08  C09  124.26  3.000
 A6I  H31  N34  O35  113.79  3.000
 A6I  H31  N34  C02  121.21  3.000
 A6I  O35  N34  C02  118.72  3.000
 A6I  H32  O35  N34  105.90  3.000
 A6I  O01  C02  N34  123.45  3.000
 A6I  O01  C02  C03  122.36  3.000
 A6I  N34  C02  C03  114.18  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
 A6I  CONST_01  C25  C26  C27  C22     0.00   0.0  0
 A6I  CONST_02  C25  C24  C23  C22     0.00   0.0  0
 A6I  CONST_03  C27  C26  C25  C24     0.00   0.0  0
 A6I  CONST_04  C27  C22  C23  C24     0.00   0.0  0
 A6I  CONST_05  C23  C22  C27  C26     0.00   0.0  0
 A6I  CONST_06  C23  C24  C25  C26     0.00   0.0  0
 A6I  CONST_07  C06  C05  C04  C03     0.00   0.0  0
 A6I  CONST_08  C06  C32  C33  C03     0.00   0.0  0
 A6I  CONST_09  C32  C33  C03  C04     0.00   0.0  0
 A6I  CONST_10  C32  C06  C05  C04     0.00   0.0  0
 A6I  CONST_11  C33  C03  C04  C05     0.00   0.0  0
 A6I  CONST_12  C33  C32  C06  C05     0.00   0.0  0
 A6I  CONST_13  C26  C27  C22  C21   180.00   0.0  0
 A6I  CONST_14  C24  C23  C22  C21   180.00   0.0  0
 A6I  CONST_15  C05  C04  C03  C02   180.00   0.0  0
 A6I  CONST_16  C32  C33  C03  C02   180.00   0.0  0
 A6I  CONST_17  C07  C06  C05  C04   180.00   0.0  0
 A6I  CONST_18  C33  C32  C06  C07   180.00   0.0  0
 A6I  CONST_19  H10  C26  C27  C22   180.00   0.0  0
 A6I  CONST_20  H9   C24  C23  C22   180.00   0.0  0
 A6I  CONST_21  H22  C27  C22  C23   180.00   0.0  0
 A6I  CONST_22  H21  C25  C24  C23   180.00   0.0  0
 A6I  CONST_23  H20  C23  C24  C25   180.00   0.0  0
 A6I  CONST_24  H12  C05  C04  C03   180.00   0.0  0
 A6I  CONST_25  H26  C32  C33  C03   180.00   0.0  0
 A6I  CONST_26  H27  C33  C03  C04   180.00   0.0  0
 A6I  CONST_27  H11  C04  C05  C06   180.00   0.0  0
 A6I  CONST_28  O35  N34  C02  C03   180.00   0.0  0
 A6I  CONST_30  C10  N11  C12  C13   180.00   0.0  0
 A6I  CONST_31  C10  N11  C12  O29     0.00   0.0  0
 A6I  CONST_32  C07  N08  C09  C10   180.00   0.0  0
 A6I  CONST_33  C07  N08  C09  O31     0.00   0.0  0
 A6I  CONST_34  O35  N34  C02  O01     0.00   0.0  0
 A6I  CONST_35  H29  N11  C12  C13     0.00   0.0  0
 A6I  CONST_36  H28  N08  C09  C10     0.00   0.0  0
 A6I  Var_01    O20  C21  C22  C23   -79.47  30.0  2
 A6I  Var_02    N34  C02  C03  C04   154.43  30.0  2
 A6I  Var_03    N08  C07  C06  C05    49.84  30.0  2
 A6I  Var_04    C06  C07  N08  C09  -103.45  30.0  1
 A6I  Var_05    O28  C19  O20  C21     1.07  30.0  1
 A6I  Var_06    C13  N18  C19  O20   172.45  30.0  2
 A6I  Var_07    C16  C15  C14  C13   178.71  30.0  2
 A6I  Var_08    H17  C16  C15  C14    63.32  30.0  3
 A6I  Var_09    H4   C17  C15  C14  -176.87  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
 A6I  chir_01  C13  C12  N18  C14  negativ
 A6I  chir_02  C10  N11  C09  C30  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
 A6I  plan-1  C21  0.020
 A6I  plan-1  C22  0.020
 A6I  plan-1  C24  0.020
 A6I  plan-1  C26  0.020
 A6I  plan-1  C23  0.020
 A6I  plan-1  C25  0.020
 A6I  plan-1  C27  0.020
 A6I  plan-1  H9   0.020
 A6I  plan-1  H10  0.020
 A6I  plan-1  H20  0.020
 A6I  plan-1  H21  0.020
 A6I  plan-1  H22  0.020
 A6I  plan-2  C19  0.020
 A6I  plan-2  O20  0.020
 A6I  plan-2  O28  0.020
 A6I  plan-2  N18  0.020
 A6I  plan-3  C03  0.020
 A6I  plan-3  C04  0.020
 A6I  plan-3  C05  0.020
 A6I  plan-3  C06  0.020
 A6I  plan-3  C07  0.020
 A6I  plan-3  C32  0.020
 A6I  plan-3  C33  0.020
 A6I  plan-3  H11  0.020
 A6I  plan-3  H12  0.020
 A6I  plan-3  H26  0.020
 A6I  plan-3  H27  0.020
 A6I  plan-3  C02  0.020
 A6I  plan-4  C13  0.020
 A6I  plan-4  C12  0.020
 A6I  plan-4  O29  0.020
 A6I  plan-4  N11  0.020
 A6I  plan-4  C10  0.020
 A6I  plan-4  H29  0.020
 A6I  plan-5  C10  0.020
 A6I  plan-5  C09  0.020
 A6I  plan-5  O31  0.020
 A6I  plan-5  C07  0.020
 A6I  plan-5  N08  0.020
 A6I  plan-5  H28  0.020
 A6I  plan-6  C03  0.020
 A6I  plan-6  N34  0.020
 A6I  plan-6  O01  0.020
 A6I  plan-6  O35  0.020
 A6I  plan-6  H31  0.020
 A6I  plan-6  C02  0.020

