T2G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| N | C6 | sing | 1.47Å | 1.47Å | |
| C7 | N | sing | 1.47Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| N1 | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | N | sing | 1.47Å | 1.47Å | |
| C11 | N1 | sing | 1.35Å | 1.35Å | |
| C11 | O | doub | 1.21Å | 1.23Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C5 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.2° | 120.0° |
| C | C1 | C13 | 120.8° | 120.0° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.2° | 120.0° |
| C2 | C1 | C13 | 117.9° | 120.0° |
| C1 | C2 | H3 | 119.4° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C3 | C2 | H3 | 119.4° | 120.0° |
| C2 | C3 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C3 | C4 | H5 | 119.8° | 120.0° |
| C4 | C3 | H4 | 120.1° | 120.0° |
| C4 | C5 | C6 | 121.1° | 120.0° |
| C4 | C5 | C13 | 118.8° | 120.0° |
| C5 | C4 | H5 | 119.9° | 120.0° |
| C5 | C6 | N | 112.0° | 109.5° |
| C6 | C5 | C13 | 120.0° | 120.0° |
| C5 | C6 | H7 | 108.9° | 109.5° |
| C5 | C6 | H6 | 108.9° | 109.5° |
| C6 | N | C7 | 110.5° | 111.0° |
| C6 | N | C10 | 110.9° | 111.0° |
| N | C6 | H7 | 108.8° | 109.4° |
| N | C6 | H6 | 108.8° | 109.5° |
| N | C7 | C8 | 111.0° | 109.3° |
| C7 | N | C10 | 110.5° | 111.2° |
| N | C7 | H9 | 109.1° | 109.5° |
| N | C7 | H8 | 109.1° | 109.5° |
| C7 | C8 | N1 | 109.5° | 108.5° |
| C8 | C7 | H9 | 109.1° | 109.5° |
| C8 | C7 | H8 | 109.1° | 109.5° |
| C7 | C8 | H11 | 109.5° | 109.7° |
| C7 | C8 | H10 | 109.5° | 109.7° |
| C8 | N1 | C9 | 110.6° | 118.3° |
| C8 | N1 | C11 | 122.4° | 120.9° |
| N1 | C8 | H11 | 109.5° | 109.6° |
| N1 | C8 | H10 | 109.5° | 109.6° |
| N1 | C9 | C10 | 109.4° | 108.5° |
| C9 | N1 | C11 | 127.0° | 120.8° |
| N1 | C9 | H13 | 109.5° | 109.6° |
| N1 | C9 | H12 | 109.5° | 109.6° |
| C9 | C10 | N | 111.3° | 109.4° |
| C9 | C10 | H15 | 109.0° | 109.5° |
| C9 | C10 | H14 | 109.0° | 109.5° |
| C10 | C9 | H13 | 109.5° | 109.7° |
| C10 | C9 | H12 | 109.5° | 109.6° |
| N | C10 | H15 | 109.0° | 109.5° |
| N | C10 | H14 | 109.0° | 109.6° |
| N1 | C11 | O | 122.4° | 120.0° |
| N1 | C11 | C12 | 117.8° | 120.0° |
| O | C11 | C12 | 119.8° | 120.0° |
| C11 | C12 | H20 | 109.5° | 109.5° |
| C11 | C12 | H16 | 109.4° | 109.4° |
| C11 | C12 | H17 | 109.4° | 109.5° |
| C5 | C13 | C1 | 121.8° | 120.0° |
| C5 | C13 | H18 | 119.1° | 120.0° |
| C1 | C13 | H18 | 119.1° | 120.0° |
| H7 | C6 | H6 | 109.5° | 109.5° |
| H9 | C7 | H8 | 109.5° | 109.5° |
| H11 | C8 | H10 | 109.5° | 109.8° |
| H15 | C10 | H14 | 109.4° | 109.4° |
| H1 | C | H2 | 109.5° | 109.4° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H20 | C12 | H16 | 109.5° | 109.5° |
| H20 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H13 | C9 | H12 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C13 | 179.7° | 179.9° |
| C | C1 | C2 | C3 | 179.3° | 180.0° |
| C | C1 | C13 | C5 | 179.5° | 180.0° |
| C | C1 | C13 | H18 | 0.5° | 0.1° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.1° |
| C1 | C | H2 | H | 120.0° | 120.1° |
| C | C1 | C2 | H3 | 0.7° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.1° |
| C2 | C1 | C13 | C5 | 0.8° | 0.0° |
| C2 | C1 | C13 | H18 | 179.1° | 180.0° |
| C2 | C1 | C | H1 | 89.8° | 90.0° |
| C2 | C1 | C | H2 | 150.2° | 29.9° |
| C2 | C1 | C | H | 30.2° | 150.0° |
| C1 | C2 | C3 | H4 | 179.6° | 179.7° |
| C2 | C3 | C4 | H4 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C3 | C2 | C1 | C13 | 0.4° | 0.0° |
| C2 | C3 | C4 | H5 | 179.3° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 178.6° | 180.0° |
| C3 | C4 | C5 | C13 | 1.9° | 0.0° |
| C4 | C3 | C2 | H3 | 179.6° | 180.0° |
| C4 | C5 | C6 | C13 | 176.6° | 180.0° |
| C4 | C5 | C6 | N | 110.9° | 90.0° |
| C4 | C5 | C13 | C1 | 2.0° | 0.0° |
| C4 | C5 | C6 | H7 | 9.5° | 150.0° |
| C4 | C5 | C6 | H6 | 128.8° | 30.0° |
| C4 | C5 | C13 | H18 | 178.0° | 180.0° |
| C5 | C4 | C3 | H4 | 179.2° | 179.7° |
| C5 | C6 | N | H7 | 120.4° | 120.0° |
| C5 | C6 | N | H6 | 120.4° | 120.0° |
| C5 | C6 | N | C7 | 163.2° | 170.0° |
| C5 | C6 | N | C10 | 40.3° | 65.7° |
| C6 | C5 | C13 | C1 | 178.7° | 180.0° |
| C6 | C5 | C4 | H5 | 1.4° | 0.3° |
| C5 | C6 | H7 | H6 | 118.9° | 120.1° |
| C6 | C5 | C13 | H18 | 1.3° | 0.0° |
| C6 | N | C7 | C10 | 123.2° | 124.2° |
| C6 | N | C7 | C8 | 179.1° | 172.7° |
| C6 | N | C10 | C9 | 178.6° | 172.7° |
| N | C6 | C5 | C13 | 65.8° | 90.0° |
| N | C6 | H7 | H6 | 118.8° | 120.0° |
| C6 | N | C7 | H9 | 58.9° | 52.8° |
| C6 | N | C7 | H8 | 60.7° | 67.3° |
| C6 | N | C10 | H15 | 58.3° | 52.8° |
| C6 | N | C10 | H14 | 61.1° | 67.2° |
| N | C7 | C8 | H9 | 120.2° | 119.9° |
| N | C7 | C8 | H8 | 120.2° | 120.0° |
| N | C7 | C8 | N1 | 57.9° | 53.8° |
| C7 | N | C10 | C9 | 55.7° | 63.2° |
| C7 | N | C6 | H7 | 42.9° | 70.0° |
| C7 | N | C6 | H6 | 76.4° | 50.0° |
| N | C7 | H9 | H8 | 119.3° | 120.1° |
| N | C7 | C8 | H11 | 177.9° | 65.9° |
| N | C7 | C8 | H10 | 62.1° | 173.5° |
| C7 | N | C10 | H15 | 64.6° | 176.9° |
| C7 | N | C10 | H14 | 176.0° | 56.9° |
| C7 | C8 | N1 | H11 | 120.0° | 119.7° |
| C7 | C8 | N1 | H10 | 120.0° | 119.7° |
| C7 | C8 | N1 | C9 | 59.9° | 51.2° |
| C8 | C7 | N | C10 | 55.9° | 63.1° |
| C7 | C8 | N1 | C11 | 117.6° | 129.1° |
| C8 | C7 | H9 | H8 | 119.3° | 120.0° |
| C7 | C8 | H11 | H10 | 120.0° | 120.5° |
| C8 | N1 | C9 | C11 | 177.3° | 179.7° |
| C8 | N1 | C9 | C10 | 59.4° | 51.2° |
| C8 | N1 | C11 | O | 3.5° | 0.0° |
| C8 | N1 | C11 | C12 | 173.4° | 180.0° |
| N1 | C8 | C7 | H9 | 62.3° | 173.8° |
| N1 | C8 | C7 | H8 | 178.1° | 66.2° |
| N1 | C8 | H11 | H10 | 120.0° | 120.4° |
| C8 | N1 | C9 | H13 | 179.4° | 170.9° |
| C8 | N1 | C9 | H12 | 60.6° | 68.5° |
| N1 | C9 | C10 | H13 | 120.0° | 119.7° |
| N1 | C9 | C10 | H12 | 120.0° | 119.6° |
| N1 | C9 | C10 | N | 57.1° | 53.9° |
| C9 | N1 | C11 | O | 179.5° | 179.7° |
| C9 | N1 | C11 | C12 | 3.6° | 0.3° |
| C9 | N1 | C8 | H11 | 179.8° | 68.6° |
| C9 | N1 | C8 | H10 | 60.1° | 170.9° |
| N1 | C9 | C10 | H15 | 63.2° | 173.8° |
| N1 | C9 | C10 | H14 | 177.4° | 66.2° |
| N1 | C9 | H13 | H12 | 120.0° | 120.5° |
| C9 | C10 | N | H15 | 120.3° | 119.9° |
| C9 | C10 | N | H14 | 120.3° | 120.0° |
| C10 | C9 | N1 | C11 | 117.9° | 129.1° |
| C9 | C10 | H15 | H14 | 119.2° | 120.0° |
| C10 | C9 | H13 | H12 | 120.0° | 120.6° |
| C10 | N | C6 | H7 | 80.1° | 54.3° |
| C10 | N | C6 | H6 | 160.7° | 174.2° |
| C10 | N | C7 | H9 | 64.3° | 176.9° |
| C10 | N | C7 | H8 | 176.2° | 56.9° |
| N | C10 | H15 | H14 | 119.2° | 120.1° |
| N | C10 | C9 | H13 | 177.1° | 173.6° |
| N | C10 | C9 | H12 | 62.9° | 65.8° |
| N1 | C11 | O | C12 | 176.8° | 180.0° |
| C11 | N1 | C8 | H11 | 2.4° | 111.2° |
| C11 | N1 | C8 | H10 | 122.4° | 9.4° |
| N1 | C11 | C12 | H20 | 177.0° | 60.0° |
| N1 | C11 | C12 | H16 | 63.0° | 180.0° |
| N1 | C11 | C12 | H17 | 57.0° | 60.0° |
| C11 | N1 | C9 | H13 | 2.1° | 9.4° |
| C11 | N1 | C9 | H12 | 122.1° | 111.2° |
| O | C11 | C12 | H20 | 0.0° | 120.0° |
| O | C11 | C12 | H16 | 120.0° | 0.0° |
| O | C11 | C12 | H17 | 120.0° | 120.0° |
| C11 | C12 | H20 | H16 | 120.0° | 120.0° |
| C11 | C12 | H20 | H17 | 120.0° | 120.0° |
| C11 | C12 | H16 | H17 | 120.0° | 120.0° |
| C5 | C13 | C1 | H18 | 180.0° | 180.0° |
| C13 | C5 | C4 | H5 | 178.1° | 179.7° |
| C13 | C5 | C6 | H7 | 173.9° | 30.0° |
| C13 | C5 | C6 | H6 | 54.6° | 150.0° |
| C13 | C1 | C | H1 | 89.9° | 90.1° |
| C13 | C1 | C | H2 | 30.2° | 150.0° |
| C13 | C1 | C | H | 150.2° | 30.0° |
| C13 | C1 | C2 | H3 | 179.6° | 180.0° |
| H5 | C4 | C3 | H4 | 0.8° | 0.0° |
| H9 | C7 | C8 | H11 | 57.7° | 54.1° |
| H9 | C7 | C8 | H10 | 177.7° | 66.5° |
| H8 | C7 | C8 | H11 | 61.9° | 174.1° |
| H8 | C7 | C8 | H10 | 58.2° | 53.5° |
| H15 | C10 | C9 | H13 | 56.8° | 66.5° |
| H15 | C10 | C9 | H12 | 176.8° | 54.1° |
| H14 | C10 | C9 | H13 | 62.6° | 53.5° |
| H14 | C10 | C9 | H12 | 57.4° | 174.1° |
| H1 | C | H2 | H | 120.0° | 120.0° |
| H20 | C12 | H16 | H17 | 120.0° | 120.0° |
| H3 | C2 | C3 | H4 | 0.4° | 0.3° |
