Table 2. Intermolecular Hydrogen Bonds: Acceptor and Donor Groups, Fraction Time of Occupancy, Average Distances (in Å), and Average Angles (in Degrees).
| acceptor | donorH | donor | fraction | average distance | average angle |
|---|---|---|---|---|---|
| MOL_105@O3 | GLN_10@HE22 | GLN_10@NE2 | 0.3450 | 2.8716 | 155.1439 |
| MOL_105@O1 | ARG_35@HE | ARG_35@NE | 0.0260 | 2.8826 | 157.1047 |
| MOL_105@F1 | GLN_10@HE22 | GLN_10@NE2 | 0.0230 | 2.8991 | 158.9947 |
| MOL_105@F2 | GLN_10@HE22 | GLN_10@NE2 | 0.0130 | 2.9360 | 151.4499 |
| MOL_105@F3 | GLN_10@HE22 | GLN_10@NE2 | 0.0090 | 2.9254 | 149.6957 |
| MOL_105@O1 | ARG_35@HH21 | ARG_35@NH2 | 0.0080 | 2.8187 | 153.1929 |
| MOL_105@O2 | ASN_87@HD21 | ASN_87@ND2 | 0.0050 | 2.9095 | 159.9041 |