O(SO3H)

O1

N1

N2

O2

A

−0.773

−0.240

−0.073

−0.075

−0.247

H1

−0.775

−0.243 (OH)

−0.195 (NH)

0.028

−0.309

H2

−0.773

−0.254

0.001

−0.224 (NH)

−0.253 (OH)

O()

O1

N1

N2

O2

Ax

−1.057

−0.257

−0.172

−0.018

−0.258

H1x

−1.056

−0.257 (OH)

−0.205 (NH)

−0.049

−0.355

H2x

−1.059

−0.274

0.032

−0.190 (NH)

−0.252 (OH)