Donor (i) (occupancy) | Type | EDA, % EDB, % | Acceptor (j) (occupancy) | Type | EDA, % EDB, % | E(2)a (kcal/mol) | Ej–E bi (a.u.) | F (i, j) (a.u.) |
---|---|---|---|---|---|---|---|---|
BD C3–C4 1.97721 | σ | 49.64 50.36 | BD* C2–C3 0.02660 | σ* | 51.36 48.64 | 3.16 | 1.25 | 0.056 |
BD C4–C5 1.97419 | σ | 48.62 51.38 | BD* C3–C4 0.01233 | σ* | 50.36 49.64 | 2.53 | 1.29 | 0.051 |
BD C4–C5 1.59136 | π | 44.97 55.03 | BD* C13–C14 0.24073 | π* | 59.29 40.71 | 22.02 | 0.27 | 0.071 |
BD C2–C3 1.97034 | σ | 48.64 51.36 | BD* C3–C4 0.01233 | σ* | 50.36 49.64 | 2.69 | 1.30 | 0.053 |
BD C2–C3 1.60070 | π | 53.51 46.49 | BD* C4–C5 0.42336 | π* | 55.03 44.97 | 25.19 | 0.28 | 0.076 |
BD C1–C2 1.97300 | σ | 50.22 49.78 | BD* C2–C3 0.02660 | σ* | 51.36 48.64 | 3.44 | 1.26 | 0.059 |
BD C1–C6 1.97721 | σ | 50.97 49.03 | BD* C5–C6 0.02189 | σ* | 50.82 49.18 | 2.95 | 1.27 | 0.055 |
BD C1–C6 1.71641 | π | 54.39 45.61 | BD* C2–C3 0.40194 | π* | 46.49 53.51 | 19.81 | 0.29 | 0.069 |
BD C5–C6 1.97016 | σ | 49.18 50.82 | BD* C4–C5 0.02494 | σ* | 51.38 48.62 | 3.18 | 1.24 | 0.056 |
BD C7–C12 1.97320 | σ | 49.77 50.23 | BD* C11–C12 0.02533 | σ* | 48.64 51.36 | 3.93 | 1.28 | 0.063 |
BD C7–C8 1.97672 | σ | 51.41 48.59 | BD* C7–C12 0.03387 | σ* | 50.23 49.77 | 4.58 | 1.26 | 0.068 |
BD C7–C8 1.69501 | π | 53.56 46.44 | BD* C11–C12 0.38891 | π* | 51.02 48.98 | 20.16 | 0.28 | 0.069 |
BD C11–C12 1.66680 | π | 48.98 51.02 | BD* C9–C10 0.33937 | π* | 50.66 49.34 | 20.47 | 0.29 | 0.069 |
BD C9–C10 1.66550 | π | 49.34 50.66 | BD* C7–C8 0.38725 | π* | 46.44 53.56 | 22.74 | 0.27 | 0.071 |
BD C13–C14 1.81237 | π | 40.71 59.29 | BD* C15–N2 0.08582 | π* | 54.47 45.53 | 19.91 | 0.39 | 0.081 |
BD C13–C14 1.81237 | π | 40.71 59.29 | BD* C16–N3 0.08857 | π* | 54.71 45.29 | 20.52 | 0.40 | 0.083 |
LP N1 1.69519 |  |  | BD* C2–C3 0.40194 | π* | 46.49 53.51 | 31.28 | 0.27 | 0.084 |
LP N1 1.69519 |  |  | BD* C11–C12 0.38891 | π* | 51.02 48.98 | 24.09 | 0.28 | 0.075 |
LP S1 1.84528 |  |  | BD* C1–C6 0.34392 | π* | 45.61 54.39 | 12.09 | 0.27 | 0.053 |
LP S1 1.84528 |  |  | BD* C7–C8 0.38725 | π* | 46.44 53.56 | 11.23 | 0.27 | 0.053 |