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Table 2. Charge parameters for indole-3-glycerol phosphate (IGP)

Atom name

Partial atomic charges

C4

–0.145

C3

–0.145

C2

0.185

C1

–1.50E-02

C6

–0.145

C5

–0.145

C7

0.586

O72

–0.564

O71

–0.564

NH

–0.415

C1'

–1.50E-02

C2'

0.566

C3'

–0.115

C4'

0.175

C5'

–8.50E-02

O2'

–0.594

O3T

–0.664

O4T

–0.664

O5'

–0.475

P

0.245

O3P

–0.614

O1P

–0.584

O2P

–0.584

H6

0.115

H5

0.115

H4

0.115

H3

0.115

HN

0.285

H1'

3.50E-02

H1'

3.50E-02

H3'

3.50E-02

H3T

0.385

H4'

4.50E-02

H4T

0.385

H5'

5.50E-02

H5'

5.50E-02

Charge parameters for the substrate, CdRP, 1-(o-carboxyphenylamino) 1-deoxyribulose 5-phosphate.