# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 02:20:25 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: beta-phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(N)=N
#
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
 33U  33U  beta-phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide  peptide  66  35  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_33U
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
 33U  C37   C  CR16  0  -0.334    5.7427   1.2953   1.2190
 33U  C26   C  CR16  0  -0.233    7.0770   1.6711   1.2857
 33U  C25   C  CR16  0  -0.274    7.9676   1.2491   0.3090
 33U  C34   C  CR16  0  -0.233    7.5057   0.4512  -0.7278
 33U  C23   C  CR16  0  -0.341    6.1697   0.0765  -0.7891
 33U  C7    C  CR6   0   0.217    5.2601   0.4902   0.1859
 33U  C8    C  CH1   0  -0.479    3.7885   0.1358   0.1918
 33U  C9    C  CH1   0  -0.200    3.0256   0.6623  -1.0743
 33U  C10   C  C     0   0.578    1.5335   0.5432  -0.7789
 33U  O32   O  O     0  -0.487    0.8729  -0.3805  -1.2312
 33U  N2    N  NH2   0  -0.785    3.2923   0.0232  -2.3348
 33U  C1    C  CR6   0   0.205    3.4780  -1.3176   0.4779
 33U  C6    C  CR16  0  -0.332    4.0585  -2.3829  -0.2089
 33U  C5    C  CR16  0  -0.236    3.6993  -3.6950   0.0739
 33U  C4    C  CR16  0  -0.274    2.7538  -3.9713   1.0508
 33U  C3    C  CR16  0  -0.240    2.1706  -2.9209   1.7463
 33U  C2    C  CR16  0  -0.307    2.5308  -1.6128   1.4586
 33U  N1    N  NT    0  -0.470    0.9877   1.4441   0.0587
 33U  C14   C  CH1   0  -0.214   -0.3878   1.2710   0.4796
 33U  C15   C  C     0   0.582   -1.3438   1.3999  -0.7014
 33U  O22   O  O     0  -0.493   -1.1556   2.2024  -1.6021
 33U  C13   C  CH2   0  -0.475   -0.5947   2.4126   1.4844
 33U  C12   C  CH2   0  -0.467    0.3601   3.4974   0.9993
 33U  C11   C  CH2   0  -0.281    1.5669   2.7075   0.5074
 33U  N23   N  NH1   0  -0.634   -2.4303   0.6185  -0.6190
 33U  C16   C  CH2   0  -0.326   -3.4850   0.6123  -1.6122
 33U  C17   C  CR6   0   0.064   -4.7703   0.1310  -0.9981
 33U  C22   C  CR16  0  -0.287   -5.2954  -1.1151  -1.3217
 33U  C21   C  CR16  0  -0.259   -6.4664  -1.5666  -0.7325
 33U  C24   C  CR6   0   0.037   -7.1454  -0.7762   0.1898
 33U  C27   C  C     0   0.333   -8.3955  -1.2891   0.8163
 33U  N35   N  N     0  -0.651   -8.5567  -2.5530   0.9105
 33U  N34   N  NH2   0  -0.822   -9.2454  -0.3310   1.2894
 33U  C19   C  CR16  0  -0.279   -6.6187   0.4734   0.5169
 33U  C18   C  CR16  0  -0.267   -5.4436   0.9174  -0.0676
 33U  H37   H  HCR6  0   0.250    5.0624   1.6359   1.9912
 33U  H26   H  HCR6  0   0.256    7.4180   2.2933   2.1032
 33U  H25   H  HCR6  0   0.256    9.0093   1.5388   0.3542
 33U  H34   H  HCR6  0   0.257    8.1870   0.1138  -1.4983
 33U  H23   H  HCR6  0   0.242    5.8596  -0.5456  -1.6163
 33U  H8    H  HCH1  0   0.279    3.3718   0.6945   1.0343
 33U  H9    H  HCH1  0   0.272    3.3007   1.7151  -1.1808
 33U  HN2   H  HNH2  0   0.361    4.2319   0.2172  -2.6493
 33U  HN2A  H  HNH2  0   0.355    3.1810  -0.9806  -2.2752
 33U  H6    H  HCR6  0   0.253    4.8120  -2.2146  -0.9655
 33U  H5    H  HCR6  0   0.256    4.1652  -4.5032  -0.4751
 33U  H4    H  HCR6  0   0.255    2.4777  -4.9943   1.2708
 33U  H3    H  HCR6  0   0.255    1.4359  -3.1167   2.5169
 33U  H2    H  HCR6  0   0.247    2.0647  -0.8047   2.0111
 33U  H14   H  HCH1  0   0.280   -0.5189   0.2971   0.9588
 33U  H13   H  HCH2  0   0.263   -1.6331   2.7389   1.5400
 33U  H13A  H  HCH2  0   0.259   -0.3051   2.0676   2.4786
 33U  H12   H  HCH2  0   0.248   -0.0821   4.0595   0.1768
 33U  H12A  H  HCH2  0   0.257    0.6279   4.2046   1.7829
 33U  H11   H  HCH2  0   0.238    2.2839   2.5475   1.3178
 33U  H11A  H  HCH2  0   0.262    2.0873   3.2172  -0.3028
 33U  HN23  H  HNH1  0   0.403   -2.4574  -0.0981   0.0887
 33U  H16   H  HCH2  0   0.263   -3.6058   1.6259  -1.9960
 33U  H16A  H  HCH2  0   0.256   -3.2134  -0.0210  -2.4618
 33U  H22   H  HCR6  0   0.257   -4.7844  -1.7427  -2.0418
 33U  H21   H  HCR6  0   0.256   -6.8609  -2.5399  -0.9911
 33U  HN35  H  H     0   0.324   -9.4560  -2.7787   1.3271
 33U  HN34  H  HNH2  0   0.395   -9.2494   0.5706   0.8414
 33U  HN3A  H  HNH2  0   0.391  -10.1558  -0.6314   1.5998
 33U  H19   H  HCR6  0   0.260   -7.1085   1.1041   1.2475
 33U  H18   H  HCR6  0   0.257   -5.0467   1.8880   0.2056

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
 33U  C37  C7    aromatic  1.396  0.020  1.396
 33U  C37  C26   aromatic  1.388  0.020  1.388
 33U  C37  H37   single    0.930  0.020  1.080
 33U  C26  C25   aromatic  1.388  0.020  1.388
 33U  C26  H26   single    0.930  0.020  1.080
 33U  C25  C34   aromatic  1.387  0.020  1.387
 33U  C25  H25   single    0.930  0.020  1.080
 33U  C23  C34   aromatic  1.389  0.020  1.389
 33U  C34  H34   single    0.930  0.020  1.080
 33U  C7   C23   aromatic  1.396  0.020  1.396
 33U  C23  H23   single    0.930  0.020  1.080
 33U  C8   C7    single    1.514  0.020  1.514
 33U  C9   C8    single    1.569  0.020  1.569
 33U  C8   C1    single    1.514  0.020  1.514
 33U  C8   H8    single    0.970  0.020  1.090
 33U  C10  C9    single    1.526  0.020  1.526
 33U  N2   C9    single    1.438  0.020  1.438
 33U  C9   H9    single    0.970  0.020  1.090
 33U  N1   C10   single    1.346  0.020  1.346
 33U  C10  O32   double    1.222  0.020  1.222
 33U  C11  N1    single    1.460  0.020  1.460
 33U  C14  N1    single    1.449  0.020  1.449
 33U  C13  C14   single    1.535  0.020  1.535
 33U  C15  C14   single    1.525  0.020  1.525
 33U  C14  H14   single    0.970  0.020  1.090
 33U  O22  C15   double    1.221  0.020  1.221
 33U  C15  N23   single    1.341  0.020  1.341
 33U  C16  N23   single    1.449  0.020  1.449
 33U  N23  HN23  single    0.860  0.020  1.020
 33U  C16  C17   single    1.504  0.020  1.504
 33U  C16  H16   single    0.970  0.020  1.090
 33U  C16  H16A  single    0.970  0.020  1.090
 33U  C17  C18   aromatic  1.392  0.020  1.392
 33U  C17  C22   aromatic  1.390  0.020  1.390
 33U  C22  C21   aromatic  1.386  0.020  1.386
 33U  C22  H22   single    0.930  0.020  1.080
 33U  C21  C24   aromatic  1.392  0.020  1.392
 33U  C21  H21   single    0.930  0.020  1.080
 33U  C19  C24   aromatic  1.395  0.020  1.395
 33U  C24  C27   single    1.489  0.020  1.489
 33U  C27  N35   double    1.278  0.020  1.278
 33U  C27  N34   single    1.365  0.020  1.365
 33U  N35  HN35  single    0.890  0.020  1.040
 33U  N34  HN34  single    0.890  0.020  1.040
 33U  N34  HN3A  single    0.890  0.020  1.040
 33U  C18  C19   aromatic  1.385  0.020  1.385
 33U  C19  H19   single    0.930  0.020  1.080
 33U  C18  H18   single    0.930  0.020  1.080
 33U  C13  C12   single    1.524  0.020  1.524
 33U  C13  H13   single    0.970  0.020  1.090
 33U  C13  H13A  single    0.970  0.020  1.090
 33U  C12  C11   single    1.524  0.020  1.524
 33U  C12  H12   single    0.970  0.020  1.090
 33U  C12  H12A  single    0.970  0.020  1.090
 33U  C11  H11   single    0.970  0.020  1.090
 33U  C11  H11A  single    0.970  0.020  1.090
 33U  N2   HN2   single    0.890  0.020  1.040
 33U  N2   HN2A  single    0.890  0.020  1.040
 33U  C6   C1    aromatic  1.394  0.020  1.394
 33U  C1   C2    aromatic  1.395  0.020  1.395
 33U  C6   C5    aromatic  1.390  0.020  1.390
 33U  C6   H6    single    0.930  0.020  1.080
 33U  C5   C4    aromatic  1.387  0.020  1.387
 33U  C5   H5    single    0.930  0.020  1.080
 33U  C4   C3    aromatic  1.388  0.020  1.388
 33U  C4   H4    single    0.930  0.020  1.080
 33U  C2   C3    aromatic  1.387  0.020  1.387
 33U  C3   H3    single    0.930  0.020  1.080
 33U  C2   H2    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
 33U  H37   C37  C7    119.44  3.000
 33U  H37   C37  C26   118.95  3.000
 33U  C7    C37  C26   121.62  3.000
 33U  H26   C26  C25   120.28  3.000
 33U  H26   C26  C37   119.66  3.000
 33U  C25   C26  C37   120.06  3.000
 33U  H25   C25  C34   120.38  3.000
 33U  H25   C25  C26   120.46  3.000
 33U  C34   C25  C26   119.16  3.000
 33U  H34   C34  C23   119.34  3.000
 33U  H34   C34  C25   120.10  3.000
 33U  C23   C34  C25   120.55  3.000
 33U  H23   C23  C7    121.21  3.000
 33U  H23   C23  C34   117.72  3.000
 33U  C7    C23  C34   121.06  3.000
 33U  C8    C7   C23   124.52  3.000
 33U  C8    C7   C37   117.93  3.000
 33U  C23   C7   C37   117.55  3.000
 33U  H8    C8   C1    105.47  3.000
 33U  H8    C8   C9    105.37  3.000
 33U  C1    C8   C9    112.02  3.000
 33U  H8    C8   C7    104.71  3.000
 33U  C1    C8   C7    115.15  3.000
 33U  C9    C8   C7    113.02  3.000
 33U  H9    C9   N2    107.21  3.000
 33U  H9    C9   C10   109.88  3.000
 33U  N2    C9   C10   108.44  3.000
 33U  H9    C9   C8    106.22  3.000
 33U  N2    C9   C8    117.90  3.000
 33U  C10   C9   C8    107.04  3.000
 33U  N1    C10  O32   121.14  3.000
 33U  O32   C10  C9    121.05  3.000
 33U  N1    C10  C9    117.70  3.000
 33U  HN2A  N2   HN2   108.15  3.000
 33U  HN2A  N2   C9    111.65  3.000
 33U  HN2   N2   C9    111.11  3.000
 33U  C2    C1   C6    117.86  3.000
 33U  C2    C1   C8    118.39  3.000
 33U  C6    C1   C8    123.73  3.000
 33U  H6    C6   C5    118.01  3.000
 33U  H6    C6   C1    121.07  3.000
 33U  C5    C6   C1    120.91  3.000
 33U  H5    C5   C4    120.12  3.000
 33U  H5    C5   C6    119.38  3.000
 33U  C4    C5   C6    120.50  3.000
 33U  H4    C4   C3    120.41  3.000
 33U  H4    C4   C5    120.35  3.000
 33U  C3    C4   C5    119.24  3.000
 33U  H3    C3   C2    119.64  3.000
 33U  H3    C3   C4    120.33  3.000
 33U  C2    C3   C4    120.04  3.000
 33U  H2    C2   C3    119.05  3.000
 33U  H2    C2   C1    119.50  3.000
 33U  C3    C2   C1    121.45  3.000
 33U  C11   N1   C14   113.00  3.000
 33U  C14   N1   C10   119.06  3.000
 33U  C11   N1   C10   127.55  3.000
 33U  H14   C14  C13   111.07  3.000
 33U  H14   C14  C15   109.85  3.000
 33U  C13   C14  C15   111.08  3.000
 33U  H14   C14  N1    110.34  3.000
 33U  C15   C14  N1    111.11  3.000
 33U  C13   C14  N1    103.25  3.000
 33U  N23   C15  O22   123.60  3.000
 33U  N23   C15  C14   114.27  3.000
 33U  O22   C15  C14   122.02  3.000
 33U  H13A  C13  H13   107.51  3.000
 33U  H13A  C13  C12   110.40  3.000
 33U  H13   C13  C12   113.58  3.000
 33U  H13A  C13  C14   108.99  3.000
 33U  H13   C13  C14   112.61  3.000
 33U  C12   C13  C14   103.69  3.000
 33U  H12A  C12  H12   107.93  3.000
 33U  H12A  C12  C11   111.97  3.000
 33U  H12   C12  C11   110.18  3.000
 33U  H12A  C12  C13   112.78  3.000
 33U  H12   C12  C13   110.67  3.000
 33U  C11   C12  C13   103.29  3.000
 33U  H11A  C11  H11   107.84  3.000
 33U  H11A  C11  C12   112.07  3.000
 33U  H11   C11  C12   110.84  3.000
 33U  H11A  C11  N1    111.45  3.000
 33U  H11   C11  N1    111.16  3.000
 33U  C12   C11  N1    103.50  3.000
 33U  HN23  N23  C16   117.32  3.000
 33U  HN23  N23  C15   118.65  3.000
 33U  C16   N23  C15   123.38  3.000
 33U  H16A  C16  H16   106.99  3.000
 33U  H16A  C16  C17   110.13  3.000
 33U  H16   C16  C17   110.28  3.000
 33U  H16A  C16  N23   110.75  3.000
 33U  H16   C16  N23   108.54  3.000
 33U  C17   C16  N23   110.10  3.000
 33U  C18   C17  C22   118.63  3.000
 33U  C22   C17  C16   120.98  3.000
 33U  C18   C17  C16   120.37  3.000
 33U  H22   C22  C21   119.48  3.000
 33U  H22   C22  C17   119.72  3.000
 33U  C21   C22  C17   120.80  3.000
 33U  H21   C21  C24   119.44  3.000
 33U  H21   C21  C22   119.97  3.000
 33U  C24   C21  C22   120.58  3.000
 33U  C19   C24  C27   121.79  3.000
 33U  C27   C24  C21   119.52  3.000
 33U  C19   C24  C21   118.68  3.000
 33U  N34   C27  N35   126.16  3.000
 33U  N34   C27  C24   115.25  3.000
 33U  N35   C27  C24   118.53  3.000
 33U  HN35  N35  C27   111.19  3.000
 33U  HN3A  N34  HN34  113.60  3.000
 33U  HN3A  N34  C27   117.39  3.000
 33U  HN34  N34  C27   118.47  3.000
 33U  H19   C19  C18   118.81  3.000
 33U  H19   C19  C24   120.62  3.000
 33U  C18   C19  C24   120.56  3.000
 33U  H18   C18  C19   119.43  3.000
 33U  H18   C18  C17   119.83  3.000
 33U  C19   C18  C17   120.74  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
 33U  CONST_01  C34   C23  C7   C37     0.00   0.0  0
 33U  CONST_02  C34   C25  C26  C37     0.00   0.0  0
 33U  CONST_03  C23   C7   C37  C26     0.00   0.0  0
 33U  CONST_04  C23   C34  C25  C26     0.00   0.0  0
 33U  CONST_05  C7    C37  C26  C25     0.00   0.0  0
 33U  CONST_06  C7    C23  C34  C25     0.00   0.0  0
 33U  CONST_07  C4    C5   C6   C1      0.00   0.0  0
 33U  CONST_08  C4    C3   C2   C1      0.00   0.0  0
 33U  CONST_09  C3    C2   C1   C6      0.00   0.0  0
 33U  CONST_10  C3    C4   C5   C6      0.00   0.0  0
 33U  CONST_11  C2    C1   C6   C5      0.00   0.0  0
 33U  CONST_12  C2    C3   C4   C5      0.00   0.0  0
 33U  CONST_13  C24   C19  C18  C17     0.00   0.0  0
 33U  CONST_14  C24   C21  C22  C17     0.00   0.0  0
 33U  CONST_15  C19   C18  C17  C22     0.00   0.0  0
 33U  CONST_16  C19   C24  C21  C22     0.00   0.0  0
 33U  CONST_17  C18   C17  C22  C21     0.00   0.0  0
 33U  CONST_18  C18   C19  C24  C21     0.00   0.0  0
 33U  CONST_19  C8    C7   C37  C26   180.00   0.0  0
 33U  CONST_20  C8    C7   C23  C34   180.00   0.0  0
 33U  CONST_21  C5    C6   C1   C8    180.00   0.0  0
 33U  CONST_22  C3    C2   C1   C8    180.00   0.0  0
 33U  CONST_23  C19   C18  C17  C16   180.00   0.0  0
 33U  CONST_24  C21   C22  C17  C16   180.00   0.0  0
 33U  CONST_25  C27   C24  C21  C22   180.00   0.0  0
 33U  CONST_26  C18   C19  C24  C27   180.00   0.0  0
 33U  CONST_27  H23   C23  C7   C37   180.00   0.0  0
 33U  CONST_28  H25   C25  C26  C37   180.00   0.0  0
 33U  CONST_29  H34   C34  C25  C26   180.00   0.0  0
 33U  CONST_30  H37   C37  C26  C25   180.00   0.0  0
 33U  CONST_31  H26   C26  C25  C34   180.00   0.0  0
 33U  CONST_32  H5    C5   C6   C1    180.00   0.0  0
 33U  CONST_33  H3    C3   C2   C1    180.00   0.0  0
 33U  CONST_34  H2    C2   C1   C6    180.00   0.0  0
 33U  CONST_35  H4    C4   C5   C6    180.00   0.0  0
 33U  CONST_36  H6    C6   C5   C4    180.00   0.0  0
 33U  CONST_37  H19   C19  C18  C17   180.00   0.0  0
 33U  CONST_38  H21   C21  C22  C17   180.00   0.0  0
 33U  CONST_39  H18   C18  C17  C22   180.00   0.0  0
 33U  CONST_40  H22   C22  C21  C24   180.00   0.0  0
 33U  CONST_41  C11   N1   C10  C9      0.00   0.0  0
 33U  CONST_42  C14   N1   C10  C9    180.00   0.0  0
 33U  CONST_43  C11   N1   C10  O32   180.00   0.0  0
 33U  CONST_44  C14   N1   C10  O32     0.00   0.0  0
 33U  CONST_45  C16   N23  C15  C14   180.00   0.0  0
 33U  CONST_46  HN23  N23  C15  C14     0.00   0.0  0
 33U  CONST_47  HN35  N35  C27  C24   180.00   0.0  0
 33U  CONST_49  HN3A  N34  C27  C24   180.00   0.0  0
 33U  CONST_50  C16   N23  C15  O22     0.00   0.0  0
 33U  Var_01    C13   C12  C11  N1     29.95  30.0  1
 33U  Var_02    C12   C11  N1   C14   -12.20  30.0  1
 33U  Var_03    C11   C12  C13  C14   -36.71  30.0  1
 33U  Var_04    C1    C8   C7   C37  -110.94  30.0  2
 33U  Var_05    C6    C1   C8   C7    -51.97  30.0  2
 33U  Var_06    C18   C17  C16  N23    69.61  30.0  2
 33U  Var_07    N35   C27  C24  C21    26.06  30.0  2
 33U  Var_08    C17   C16  N23  C15  -155.80  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
 33U  chir_01  C9   C8  C10  N2   positiv
 33U  chir_02  C14  N1  C13  C15  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
 33U  plan-1  C37   0.020
 33U  plan-1  C26   0.020
 33U  plan-1  C25   0.020
 33U  plan-1  C34   0.020
 33U  plan-1  C23   0.020
 33U  plan-1  C7    0.020
 33U  plan-1  C8    0.020
 33U  plan-1  H37   0.020
 33U  plan-1  H26   0.020
 33U  plan-1  H25   0.020
 33U  plan-1  H34   0.020
 33U  plan-1  H23   0.020
 33U  plan-2  C8    0.020
 33U  plan-2  C1    0.020
 33U  plan-2  C6    0.020
 33U  plan-2  C5    0.020
 33U  plan-2  C4    0.020
 33U  plan-2  C3    0.020
 33U  plan-2  C2    0.020
 33U  plan-2  H6    0.020
 33U  plan-2  H5    0.020
 33U  plan-2  H4    0.020
 33U  plan-2  H3    0.020
 33U  plan-2  H2    0.020
 33U  plan-3  C16   0.020
 33U  plan-3  C17   0.020
 33U  plan-3  C22   0.020
 33U  plan-3  C21   0.020
 33U  plan-3  C24   0.020
 33U  plan-3  C27   0.020
 33U  plan-3  C19   0.020
 33U  plan-3  C18   0.020
 33U  plan-3  H22   0.020
 33U  plan-3  H21   0.020
 33U  plan-3  H19   0.020
 33U  plan-3  H18   0.020
 33U  plan-4  C14   0.020
 33U  plan-4  C15   0.020
 33U  plan-4  O22   0.020
 33U  plan-4  N23   0.020
 33U  plan-4  C16   0.020
 33U  plan-4  HN23  0.020
 33U  plan-5  C9    0.020
 33U  plan-5  C10   0.020
 33U  plan-5  O32   0.020
 33U  plan-5  N1    0.020
 33U  plan-5  C14   0.020
 33U  plan-5  C11   0.020
 33U  plan-6  C24   0.020
 33U  plan-6  C27   0.020
 33U  plan-6  N35   0.020
 33U  plan-6  N34   0.020
 33U  plan-6  HN35  0.020
 33U  plan-6  HN34  0.020
 33U  plan-6  HN3A  0.020

