| Atom 1 | Atom 2 | Atom 3 | HF | B3LYP | B3PW91 | X-ray |
| C10 | N2 | C14 | 116.0 | 119.7 | 119.9 | 120.9(3) |
| C10 | N2 | C15 | 117.3 | 119.6 | 119.8 | 121.2(2) |
| C14 | N2 | C15 | 112.3 | 118.7 | 119.4 | 117.9(2) |
| C2 | C1 | C6 | 121.0 | 121.5 | 121.4 | 121.4(2) |
| C1 | C2 | C3 | 119.9 | 120.1 | 120.0 | 119.9(2) |
| C2 | C3 | C4 | 119.8 | 119.2 | 119.3 | 119.9(2) |
| C2 | C3 | C13 | 120.1 | 120.4 | 120.3 | 120.2(3) |
| C4 | C3 | C13 | 120.1 | 120.4 | 120.3 | 119.8(2) |
| C3 | C4 | C5 | 119.9 | 120.1 | 120.0 | 119.8(2) |
| C4 | C5 | C6 | 121.0 | 121.5 | 121.4 | 121.3(2) |
| C1 | C6 | C5 | 118.4 | 117.7 | 117.7 | 117.6(2) |
| C1 | C6 | C7 | 120.8 | 121.2 | 121.1 | 121.1(2) |
| C5 | C6 | C7 | 120.8 | 121.1 | 121.1 | 121.2(2) |
| C6 | C7 | C8 | 121.2 | 121.6 | 121.6 | 121.6(2) |
| C6 | C7 | C12 | 121.4 | 121.7 | 121.6 | 121.8(3) |
| C8 | C7 | C12 | 117.4 | 116.7 | 116.8 | 116.6(2) |
| C7 | C8 | C9 | 121.3 | 122.1 | 122.0 | 121.9(2) |
| C8 | C9 | C10 | 121.2 | 121.1 | 121.0 | 121.3(3) |
| N2 | C10 | C9 | 119.2 | 121.5 | 121.5 | 121.5(3) |
| N2 | C10 | C11 | 123.2 | 121.5 | 121.4 | 121.6(2) |
| C9 | C10 | C11 | 117.6 | 117.0 | 117.1 | 116.9(2) |
| C10 | C11 | C12 | 120.9 | 121.1 | 121.0 | 121.4(2) |
| C7 | C12 | C11 | 121.6 | 122.1 | 122.0 | 121.8(3) |
| N1 | C13 | C3 | 180.0 | 180.0 | 180.0 | 180.0(1) |