T4Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| N | C7 | sing | 1.47Å | 1.47Å | |
| C8 | N | sing | 1.46Å | 1.47Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C10 | C9 | sing | 1.54Å | 1.51Å | |
| N1 | C10 | sing | 1.48Å | 1.47Å | |
| N1 | C11 | sing | 1.45Å | 1.47Å | |
| C11 | C12 | sing | 1.55Å | 1.53Å | |
| C12 | N | sing | 1.41Å | 1.48Å | |
| C13 | N1 | sing | 1.35Å | 1.34Å | |
| C13 | O | doub | 1.21Å | 1.23Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | 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 | 118.6° | 120.0° |
| C | C1 | C6 | 122.4° | 120.0° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C2 | C3 | 121.4° | 120.0° |
| C2 | C1 | C6 | 118.9° | 120.0° |
| C1 | C2 | H3 | 119.3° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C3 | C2 | H3 | 119.3° | 120.0° |
| C2 | C3 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | H5 | 120.1° | 120.0° |
| C4 | C3 | H4 | 120.1° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C5 | C4 | H5 | 120.2° | 120.0° |
| C4 | C5 | H6 | 119.3° | 120.0° |
| C5 | C6 | C1 | 118.7° | 120.0° |
| C5 | C6 | C7 | 119.0° | 120.0° |
| C6 | C5 | H6 | 119.3° | 120.0° |
| C1 | C6 | C7 | 122.2° | 120.0° |
| C6 | C7 | N | 110.7° | 109.5° |
| C6 | C7 | H8 | 109.2° | 109.5° |
| C6 | C7 | H7 | 109.2° | 109.5° |
| C7 | N | C8 | 111.8° | 111.0° |
| C7 | N | C12 | 113.2° | 111.0° |
| N | C7 | H8 | 109.2° | 109.4° |
| N | C7 | H7 | 109.2° | 109.5° |
| N | C8 | C9 | 112.9° | 109.1° |
| C8 | N | C12 | 116.7° | 116.3° |
| N | C8 | H9 | 108.6° | 109.5° |
| N | C8 | H10 | 108.6° | 109.6° |
| C8 | C9 | C10 | 110.6° | 109.7° |
| C9 | C8 | H9 | 108.6° | 109.5° |
| C9 | C8 | H10 | 108.6° | 109.6° |
| C8 | C9 | H11 | 109.2° | 109.5° |
| C8 | C9 | H12 | 109.2° | 109.4° |
| C9 | C10 | N1 | 111.9° | 111.3° |
| C9 | C10 | H13 | 108.9° | 109.1° |
| C9 | C10 | H14 | 108.8° | 109.2° |
| C10 | C9 | H11 | 109.2° | 109.4° |
| C10 | C9 | H12 | 109.2° | 109.4° |
| C10 | N1 | C11 | 118.4° | 122.5° |
| C10 | N1 | C13 | 120.7° | 118.8° |
| N1 | C10 | H13 | 108.8° | 109.1° |
| N1 | C10 | H14 | 108.8° | 109.1° |
| N1 | C11 | C12 | 115.7° | 109.7° |
| C11 | N1 | C13 | 120.8° | 118.7° |
| N1 | C11 | H15 | 107.9° | 109.5° |
| N1 | C11 | H16 | 107.9° | 109.4° |
| C11 | C12 | N | 117.2° | 110.0° |
| C12 | C11 | H15 | 107.9° | 109.4° |
| C12 | C11 | H16 | 107.9° | 109.4° |
| C11 | C12 | H18 | 107.5° | 109.4° |
| C11 | C12 | H17 | 107.5° | 109.4° |
| N | C12 | H18 | 107.5° | 109.4° |
| N | C12 | H17 | 107.5° | 109.4° |
| N1 | C13 | O | 121.5° | 120.0° |
| N1 | C13 | C14 | 120.2° | 120.0° |
| O | C13 | C14 | 118.2° | 120.0° |
| C13 | C14 | H22 | 109.5° | 109.5° |
| C13 | C14 | H19 | 109.5° | 109.4° |
| C13 | C14 | H20 | 109.5° | 109.4° |
| H8 | C7 | H7 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.1° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.4° |
| H | C | H2 | 109.5° | 109.4° |
| H15 | C11 | H16 | 109.5° | 109.4° |
| H18 | C12 | H17 | 109.5° | 109.3° |
| H22 | C14 | H19 | 109.5° | 109.5° |
| H22 | C14 | H20 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 178.5° | 180.0° |
| C | C1 | C2 | C3 | 179.7° | 180.0° |
| C | C1 | C6 | C5 | 179.5° | 180.0° |
| C | C1 | C6 | C7 | 2.8° | 0.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H | H2 | 120.0° | 120.1° |
| C | C1 | C2 | H3 | 0.3° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C2 | C1 | C6 | C5 | 2.0° | 0.0° |
| C2 | C1 | C6 | C7 | 178.7° | 180.0° |
| C2 | C1 | C | H1 | 89.3° | 95.5° |
| C2 | C1 | C | H | 150.7° | 24.5° |
| C2 | C1 | C | H2 | 30.7° | 144.5° |
| C1 | C2 | C3 | H4 | 179.9° | 179.8° |
| C2 | C3 | C4 | H4 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C3 | C2 | C1 | C6 | 1.1° | 0.0° |
| C2 | C3 | C4 | H5 | 179.7° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | H6 | 179.4° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.8° | 0.0° |
| C4 | C5 | C6 | C7 | 178.6° | 180.0° |
| C5 | C4 | C3 | H4 | 179.7° | 179.8° |
| C5 | C6 | C1 | C7 | 176.7° | 180.0° |
| C5 | C6 | C7 | N | 59.9° | 106.1° |
| C6 | C5 | C4 | H5 | 179.4° | 179.8° |
| C5 | C6 | C7 | H8 | 179.9° | 134.0° |
| C5 | C6 | C7 | H7 | 60.3° | 14.0° |
| C1 | C6 | C7 | N | 116.8° | 73.9° |
| C1 | C6 | C5 | H6 | 178.2° | 180.0° |
| C1 | C6 | C7 | H8 | 3.4° | 46.0° |
| C1 | C6 | C7 | H7 | 123.0° | 166.0° |
| C6 | C1 | C | H1 | 89.2° | 84.5° |
| C6 | C1 | C | H | 30.8° | 155.5° |
| C6 | C1 | C | H2 | 150.8° | 35.5° |
| C6 | C1 | C2 | H3 | 178.8° | 179.9° |
| C6 | C7 | N | H8 | 120.2° | 120.0° |
| C6 | C7 | N | H7 | 120.2° | 120.0° |
| C6 | C7 | N | C8 | 64.9° | 164.0° |
| C6 | C7 | N | C12 | 160.8° | 65.0° |
| C7 | C6 | C5 | H6 | 1.4° | 0.0° |
| C6 | C7 | H8 | H7 | 119.5° | 120.0° |
| C7 | N | C8 | C12 | 132.6° | 128.2° |
| C7 | N | C8 | C9 | 157.6° | 144.8° |
| C7 | N | C12 | C11 | 115.3° | 168.3° |
| N | C7 | H8 | H7 | 119.4° | 120.0° |
| C7 | N | C8 | H9 | 37.1° | 24.9° |
| C7 | N | C8 | H10 | 81.9° | 95.3° |
| C7 | N | C12 | H18 | 123.6° | 71.5° |
| C7 | N | C12 | H17 | 5.8° | 48.2° |
| N | C8 | C9 | H9 | 120.5° | 119.9° |
| N | C8 | C9 | H10 | 120.5° | 119.9° |
| N | C8 | C9 | C10 | 62.1° | 92.4° |
| C8 | N | C12 | C11 | 16.6° | 63.5° |
| C8 | N | C7 | H8 | 55.3° | 44.0° |
| C8 | N | C7 | H7 | 174.9° | 76.0° |
| N | C8 | H9 | H10 | 118.5° | 120.2° |
| C8 | N | C12 | H18 | 104.5° | 56.7° |
| C8 | N | C12 | H17 | 137.7° | 176.3° |
| N | C8 | C9 | H11 | 58.0° | 27.7° |
| N | C8 | C9 | H12 | 177.7° | 147.5° |
| C8 | C9 | C10 | H11 | 120.2° | 120.1° |
| C8 | C9 | C10 | H12 | 120.2° | 120.0° |
| C8 | C9 | C10 | N1 | 30.4° | 40.0° |
| C9 | C8 | N | C12 | 69.9° | 87.0° |
| C9 | C8 | H9 | H10 | 118.4° | 120.2° |
| C8 | C9 | C10 | H13 | 89.9° | 80.4° |
| C8 | C9 | C10 | H14 | 150.8° | 160.5° |
| C8 | C9 | H11 | H12 | 119.5° | 119.9° |
| C9 | C10 | N1 | H13 | 120.4° | 120.4° |
| C9 | C10 | N1 | H14 | 120.3° | 120.5° |
| C9 | C10 | N1 | C11 | 81.4° | 41.7° |
| C9 | C10 | N1 | C13 | 94.9° | 138.1° |
| C10 | C9 | C8 | H9 | 177.4° | 147.7° |
| C10 | C9 | C8 | H10 | 58.4° | 27.5° |
| C9 | C10 | H13 | H14 | 118.9° | 119.1° |
| C10 | C9 | H11 | H12 | 119.5° | 119.9° |
| C10 | N1 | C11 | C13 | 176.2° | 179.8° |
| C10 | N1 | C11 | C12 | 16.8° | 89.8° |
| C10 | N1 | C13 | O | 132.8° | 180.0° |
| C10 | N1 | C13 | C14 | 50.9° | 0.0° |
| N1 | C10 | H13 | H14 | 118.8° | 119.1° |
| C10 | N1 | C11 | H15 | 104.2° | 30.3° |
| C10 | N1 | C11 | H16 | 137.7° | 150.2° |
| N1 | C10 | C9 | H11 | 150.6° | 80.1° |
| N1 | C10 | C9 | H12 | 89.8° | 160.0° |
| N1 | C11 | C12 | H15 | 120.9° | 120.1° |
| N1 | C11 | C12 | H16 | 120.9° | 120.0° |
| N1 | C11 | C12 | N | 51.1° | 69.7° |
| C11 | N1 | C13 | O | 51.1° | 0.2° |
| C11 | N1 | C13 | C14 | 125.3° | 179.8° |
| C11 | N1 | C10 | H13 | 39.0° | 162.1° |
| C11 | N1 | C10 | H14 | 158.3° | 78.8° |
| N1 | C11 | H15 | H16 | 117.2° | 119.9° |
| N1 | C11 | C12 | H18 | 70.1° | 50.4° |
| N1 | C11 | C12 | H17 | 172.1° | 170.1° |
| C11 | C12 | N | H18 | 121.1° | 120.2° |
| C11 | C12 | N | H17 | 121.1° | 120.2° |
| C12 | C11 | N1 | C13 | 159.5° | 90.0° |
| C12 | C11 | H15 | H16 | 117.1° | 119.9° |
| C11 | C12 | H18 | H17 | 116.5° | 119.7° |
| C12 | N | C7 | H8 | 79.0° | 175.0° |
| C12 | N | C7 | H7 | 40.6° | 55.0° |
| C12 | N | C8 | H9 | 169.6° | 153.1° |
| C12 | N | C8 | H10 | 50.6° | 32.9° |
| N | C12 | C11 | H15 | 172.0° | 50.3° |
| N | C12 | C11 | H16 | 69.9° | 170.2° |
| N | C12 | H18 | H17 | 116.5° | 119.7° |
| N1 | C13 | O | C14 | 176.4° | 180.0° |
| C13 | N1 | C10 | H13 | 144.8° | 17.7° |
| C13 | N1 | C10 | H14 | 25.5° | 101.4° |
| C13 | N1 | C11 | H15 | 79.6° | 149.9° |
| C13 | N1 | C11 | H16 | 38.6° | 30.0° |
| N1 | C13 | C14 | H22 | 176.5° | 60.0° |
| N1 | C13 | C14 | H19 | 63.6° | 180.0° |
| N1 | C13 | C14 | H20 | 56.5° | 60.0° |
| O | C13 | C14 | H22 | 0.0° | 120.0° |
| O | C13 | C14 | H19 | 120.0° | 0.0° |
| O | C13 | C14 | H20 | 120.0° | 120.0° |
| C13 | C14 | H22 | H19 | 120.0° | 120.0° |
| C13 | C14 | H22 | H20 | 120.0° | 120.0° |
| C13 | C14 | H19 | H20 | 120.0° | 119.9° |
| H5 | C4 | C5 | H6 | 0.6° | 0.2° |
| H5 | C4 | C3 | H4 | 0.3° | 0.0° |
| H9 | C8 | C9 | H11 | 62.4° | 92.2° |
| H9 | C8 | C9 | H12 | 57.2° | 27.6° |
| H10 | C8 | C9 | H11 | 178.6° | 147.6° |
| H10 | C8 | C9 | H12 | 61.8° | 92.5° |
| H13 | C10 | C9 | H11 | 30.2° | 159.5° |
| H13 | C10 | C9 | H12 | 149.9° | 39.6° |
| H14 | C10 | C9 | H11 | 89.1° | 40.4° |
| H14 | C10 | C9 | H12 | 30.6° | 79.5° |
| H1 | C | H | H2 | 120.0° | 119.9° |
| H15 | C11 | C12 | H18 | 50.9° | 170.5° |
| H15 | C11 | C12 | H17 | 66.9° | 69.8° |
| H16 | C11 | C12 | H18 | 169.0° | 69.6° |
| H16 | C11 | C12 | H17 | 51.2° | 50.1° |
| H22 | C14 | H19 | H20 | 120.0° | 120.1° |
| H3 | C2 | C3 | H4 | 0.0° | 0.1° |
