Table 3. Hydrogen bonding probabilities.
Donor | Acceptor | Probability (%) | |
---|---|---|---|
w/ Mg2+ | w/o Mg2+ | ||
Q1 / Q0 N4 | U6 O4 | 85.4 / 95.4a | 92.1 / 95.6 |
C15 N4 | Q1 / Q0 O1 | 94.9 / 92.2 | 42.6 / 18.9 |
Q1 / Q0 N1 | C15 N3 | 91.3 / 95.2 | 43.7 / 19.4 |
Q1 / Q0 N5 | C15 O2 | 87.7 / 96.4 | 52.2 / 69.0 |
Q1 / Q0 N1 | C15 O2 | 30.7 / 45.1 | 71.1 / 87.8 |
A29 N6 | Q1 / Q0 N2 | 87.8 / 98.5 | 98.8 / 99.7 |
Q1 / Q0 N5 | A29 N1 | 85.5/ 82.6 | 95.8 / 93.8 |
Q1 N3 | G5 O6 / N7 | 21.6 / 18.9b | 50.3 / 6.4 |
Q1 N3 | G11 N7 | 32.6 | 20.1 |
A29 N6 | L1 / L2 O2 | 86.5 / 76.7 | 76.4 / 94.0 |
L3 N1 | U6 O4 / A29 N1 | 55.2 / 27.6 | 52.9/ 14.0 |
L1 N1 | G5 O6 / N7 | 37.0 / 52.3 | 7.8 / 16.9 |
a “/” separates the hydrogen bonding probabilities for two different donors or acceptors listed in the same row.
b Entries listed in italic are for Q1 and L1 methylamines as hydrogen bond donors.