| Parameters | HF/6-311++G(dp) | B3LYP/6-311++G(dp) |
| Bond length (Å) | ||
| C1-C2 | 1.3974 | 1.3935 |
| C1-N6 | 1.331 | 1.3234 |
| C1-C9 | 1.499 | 1.5077 |
| C2-C3 | 1.3984 | 1.3955 |
| C2-C7 | 1.4272 | 1.42 |
| C3-C4 | 1.3704 | 1.3682 |
| C3-H11 | 1.0701 | 1.0715 |
| C4-C5 | 1.4026 | 1.401 |
| C4-H12 | 1.0687 | 1.0695 |
| C5-N6 | 1.3377 | 1.3343 |
| C5-N10 | 1.3557 | 1.3504 |
| C7-N8 | 1.1443 | 1.1417 |
| C9-H13 | 1.0758 | 1.079 |
| C9-H14 | 1.082 | 1.0843 |
| C9-H15 | 1.082 | 1.0842 |
| N10-H16 | 0.9865 | 0.9943 |
| N10-H17 | 0.9878 | 0.9965 |
| Bond Angle (˚) | ||
| C2-C1-N6 | 120.9846 | 121.4585 |
| C2-C1-C9 | 122.2144 | 121.0055 |
| N6-C1-C9 | 116.801 | 117.5359 |
| C1-C2-C3 | 118.3111 | 117.9168 |
| C1-C2-C7 | 121.1808 | 121.485 |
| C3-C2-C7 | 120.5081 | 120.5982 |
| C2-C3-C4 | 120.3455 | 120.3895 |
| C2-C3-H11 | 119.5153 | 119.466 |
| C4-C3-H11 | 120.1392 | 120.1445 |
| C3-C4-C5 | 117.9923 | 118.1306 |
| C3-C4-H12 | 121.3012 | 121.2394 |
| C5-C4-H12 | 120.7065 | 120.63 |
| C4-C5-N6 | 121.5831 | 121.2692 |
| C4-C5-N10 | 122.1604 | 122.3014 |
| N6-C5-N10 | 116.2565 | 116.4294 |
| C1-N6-C5 | 120.7834 | 120.8354 |
| C1-C9-H13 | 109.2339 | 108.8366 |
| C1-C9-H14 | 111.0716 | 110.5698 |
| C1-C9-H15 | 111.0808 | 110.5917 |
| H13-C9-H14 | 109.043 | 109.4568 |