Atom Atomic partial charges (Isolated) Atomic partial charges (Zwitterion)
APT Mulliken Natural APT Mulliken Natural
C1 0.613493 -0.435352 0.31468 0.812467 -0.470637 0.31493
C2 -0.150654 -0.047939 -0.27605 -0.204435 -0.028073 -0.26564
C3 0.009604 -0.358761 -0.19208 0.039308 -0.398504 -0.18162
C4 -0.076057 1.151327 -0.07589 -0.122508 1.317786 -0.08505
C5 0.031030 -0.179803 -0.17718 0.029461 -0.277654 -0.20283
C6 -0.133771 -0.206873 -0.23714 -0.194348 -0.269538 -0.24175
H7 0.026331 0.147727 0.20294 0.048736 0.195566 0.20523
H8 0.037415 0.175254 0.20537 0.051569 0.200611 0.20984
H9 0.042596 0.178566 0.20731 0.051611 0.203054 0.20574
H10 0.054919 0.201684 0.22034 0.065244 0.215356 0.22232
C11 0.137992 -0.834036 -0.39897 0.172302 -0.938486 -0.41689
C12 0.139311 -0.184624 -0.11510 0.173849 -0.306090 -0.10537
H13 -0.016288 0.167633 0.20843 0.000283 0.221867 0.25676
H14 0.001787 0.216132 0.23650 -0.023739 0.203883 0.21498
H15 -0.028309 0.203647 0.20346 0.006561 0.251243 0.21008
N16 -0.518797 -0.438526 -0.88414 -0.488237 -0.145116 -0.71534
H17 0.153285 0.270493 0.37001 0.272411 0.353028 0.41455
H18 0.167789 0.261335 0.37780 0.310837 0.328162 0.41415
C19 1.156077 -0.237381 0.78978 1.677125 -0.043051 0.74312
O20 -0.777492 -0.252935 -0.58933 -1.227794 -0.478450 -0.69520
O21 -0.789743 -0.127142 -0.68590 -1.282249 -0.492382 -0.76072
H22 0.397038 0.292185 0.49854 -0.994466 -0.276041 -0.67002
O23 -0.766120 -0.227448 -0.67111 0.363525 0.303235 0.46933
H24 0.288563 0.264839 0.46772 0.462488 0.330231 0.45942
# Charges are taken in units of e.
Table 4: APT and Mulliken atomic charges of the lowest energy conformer of L-TYR.