5T4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C | doub | 1.32Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.37Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | N2 | sing | 1.47Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| N2 | C3 | sing | 1.38Å | 1.47Å | |
| N2 | C4 | sing | 1.47Å | 1.48Å | |
| C3 | N | doub | 1.33Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| N | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.57Å | |
| C6 | C5 | sing | 1.53Å | 1.57Å | |
| C6 | C9 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| C11 | N4 | sing | 1.47Å | 1.43Å | |
| C12 | C13 | sing | 1.55Å | 1.53Å | |
| N3 | C9 | sing | 1.46Å | 1.46Å | |
| N3 | C10 | sing | 1.35Å | 1.34Å | |
| N4 | C10 | sing | 1.35Å | 1.36Å | |
| N4 | C14 | sing | 1.47Å | 1.47Å | |
| C10 | O | doub | 1.22Å | 1.26Å | |
| C13 | C14 | sing | 1.54Å | 1.51Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N1 | C3 | 118.1° | 120.7° |
| N1 | C | C1 | 117.2° | 119.2° |
| N1 | C | H23 | 121.4° | 120.4° |
| N1 | C3 | N2 | 119.7° | 119.2° |
| N1 | C3 | N | 124.2° | 121.6° |
| C | C1 | C2 | 122.8° | 118.5° |
| C | C1 | H1 | 118.6° | 120.7° |
| C1 | C | H23 | 121.4° | 120.4° |
| N2 | C8 | C7 | 103.0° | 109.5° |
| C8 | N2 | C3 | 116.7° | 111.0° |
| C8 | N2 | C4 | 125.6° | 111.2° |
| N2 | C8 | H8 | 111.1° | 109.5° |
| N2 | C8 | H9 | 111.1° | 109.5° |
| C8 | C7 | C6 | 109.3° | 109.3° |
| C7 | C8 | H8 | 111.0° | 109.4° |
| C7 | C8 | H9 | 111.1° | 109.4° |
| C8 | C7 | H21 | 109.5° | 109.5° |
| C8 | C7 | H22 | 109.5° | 109.5° |
| C3 | N2 | C4 | 117.6° | 111.0° |
| N2 | C3 | N | 116.0° | 119.2° |
| N2 | C4 | C5 | 106.7° | 109.5° |
| N2 | C4 | H3 | 110.2° | 109.5° |
| N2 | C4 | H4 | 110.2° | 109.5° |
| C3 | N | C2 | 120.7° | 120.7° |
| C1 | C2 | N | 116.9° | 119.3° |
| C2 | C1 | H1 | 118.6° | 120.7° |
| C1 | C2 | H2 | 121.6° | 120.4° |
| C4 | C5 | C6 | 111.3° | 109.3° |
| C5 | C4 | H3 | 110.2° | 109.4° |
| C5 | C4 | H4 | 110.2° | 109.5° |
| C4 | C5 | H5 | 109.0° | 109.5° |
| C4 | C5 | H6 | 109.0° | 109.5° |
| N | C2 | H2 | 121.6° | 120.4° |
| C7 | C6 | C5 | 113.7° | 109.2° |
| C7 | C6 | C9 | 114.4° | 109.5° |
| C7 | C6 | H7 | 107.2° | 109.6° |
| C6 | C7 | H21 | 109.5° | 109.5° |
| C6 | C7 | H22 | 109.5° | 109.5° |
| C5 | C6 | C9 | 106.2° | 109.5° |
| C6 | C5 | H5 | 109.0° | 109.5° |
| C6 | C5 | H6 | 109.0° | 109.6° |
| C5 | C6 | H7 | 107.2° | 109.5° |
| C6 | C9 | N3 | 114.8° | 109.5° |
| C9 | C6 | H7 | 107.8° | 109.5° |
| C6 | C9 | H10 | 108.1° | 109.5° |
| C6 | C9 | H11 | 108.1° | 109.5° |
| C12 | C11 | N4 | 107.0° | 104.8° |
| C11 | C12 | C13 | 103.5° | 101.5° |
| C11 | C12 | H16 | 110.9° | 111.0° |
| C11 | C12 | H17 | 110.9° | 111.0° |
| C12 | C11 | H18 | 110.1° | 110.4° |
| C12 | C11 | H19 | 110.1° | 110.3° |
| C11 | N4 | C10 | 124.5° | 125.6° |
| C11 | N4 | C14 | 109.6° | 108.7° |
| N4 | C11 | H18 | 110.1° | 110.4° |
| N4 | C11 | H19 | 110.1° | 110.4° |
| C12 | C13 | C14 | 103.5° | 103.0° |
| C12 | C13 | H12 | 110.9° | 110.7° |
| C12 | C13 | H13 | 110.9° | 110.9° |
| C13 | C12 | H16 | 110.9° | 111.0° |
| C13 | C12 | H17 | 111.0° | 111.0° |
| C9 | N3 | C10 | 122.1° | 120.0° |
| N3 | C9 | H10 | 108.1° | 109.5° |
| N3 | C9 | H11 | 108.1° | 109.5° |
| C9 | N3 | H20 | 118.9° | 120.0° |
| N3 | C10 | N4 | 117.6° | 120.0° |
| N3 | C10 | O | 118.8° | 120.0° |
| C10 | N3 | H20 | 119.0° | 120.0° |
| C10 | N4 | C14 | 125.6° | 125.7° |
| N4 | C10 | O | 123.2° | 120.0° |
| N4 | C14 | C13 | 106.6° | 107.3° |
| N4 | C14 | H14 | 110.2° | 109.9° |
| N4 | C14 | H15 | 110.2° | 110.0° |
| C14 | C13 | H12 | 110.9° | 110.7° |
| C14 | C13 | H13 | 111.0° | 110.7° |
| C13 | C14 | H14 | 110.2° | 109.9° |
| C13 | C14 | H15 | 110.2° | 109.9° |
| H3 | C4 | H4 | 109.4° | 109.5° |
| H5 | C5 | H6 | 109.4° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.4° |
| H12 | C13 | H13 | 109.5° | 110.6° |
| H14 | C14 | H15 | 109.4° | 109.8° |
| H16 | C12 | H17 | 109.5° | 110.9° |
| H18 | C11 | H19 | 109.5° | 110.4° |
| H21 | C7 | H22 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C | C1 | H23 | 180.0° | 179.9° |
| C | N1 | C3 | N2 | 180.0° | 179.7° |
| C | N1 | C3 | N | 2.9° | 0.9° |
| N1 | C | C1 | C2 | 1.0° | 0.1° |
| N1 | C | C1 | H1 | 179.0° | 179.7° |
| C3 | N1 | C | C1 | 1.3° | 0.6° |
| N1 | C3 | N2 | C8 | 13.1° | 0.6° |
| N1 | C3 | N2 | N | 177.3° | 179.4° |
| N1 | C3 | N2 | C4 | 170.8° | 123.6° |
| N1 | C3 | N | C2 | 2.1° | 0.6° |
| C3 | N1 | C | H23 | 178.7° | 179.5° |
| C | C1 | C2 | H1 | 180.0° | 179.8° |
| C | C1 | C2 | N | 1.8° | 0.2° |
| C | C1 | C2 | H2 | 178.2° | 179.8° |
| N2 | C8 | C7 | H8 | 119.0° | 120.0° |
| N2 | C8 | C7 | H9 | 119.0° | 120.0° |
| C8 | N2 | C3 | C4 | 176.1° | 124.2° |
| C8 | N2 | C3 | N | 169.6° | 180.0° |
| C8 | N2 | C4 | C5 | 56.4° | 61.8° |
| N2 | C8 | C7 | C6 | 55.4° | 59.2° |
| C8 | N2 | C4 | H3 | 63.1° | 58.2° |
| C8 | N2 | C4 | H4 | 176.0° | 178.2° |
| N2 | C8 | H8 | H9 | 123.0° | 120.0° |
| N2 | C8 | C7 | H21 | 64.5° | 60.7° |
| N2 | C8 | C7 | H22 | 175.4° | 179.1° |
| C7 | C8 | N2 | C3 | 113.5° | 174.2° |
| C7 | C8 | N2 | C4 | 62.3° | 61.8° |
| C8 | C7 | C6 | H21 | 120.0° | 119.9° |
| C8 | C7 | C6 | H22 | 120.0° | 119.9° |
| C8 | C7 | C6 | C5 | 57.8° | 57.7° |
| C8 | C7 | C6 | C9 | 179.9° | 62.2° |
| C8 | C7 | C6 | H7 | 60.4° | 177.6° |
| C7 | C8 | H8 | H9 | 123.0° | 119.9° |
| C8 | C7 | H21 | H22 | 120.1° | 120.1° |
| C3 | N2 | C4 | C5 | 119.3° | 174.2° |
| N2 | C3 | N | C2 | 179.2° | 180.0° |
| C3 | N2 | C4 | H3 | 121.2° | 65.8° |
| C3 | N2 | C4 | H4 | 0.3° | 54.2° |
| C3 | N2 | C8 | H8 | 5.5° | 54.2° |
| C3 | N2 | C8 | H9 | 127.5° | 65.8° |
| C4 | N2 | C3 | N | 6.5° | 55.8° |
| N2 | C4 | C5 | H3 | 119.6° | 120.0° |
| N2 | C4 | C5 | H4 | 119.6° | 120.0° |
| N2 | C4 | C5 | C6 | 43.6° | 59.2° |
| N2 | C4 | H3 | H4 | 121.3° | 120.0° |
| N2 | C4 | C5 | H5 | 163.9° | 60.7° |
| N2 | C4 | C5 | H6 | 76.7° | 179.2° |
| C4 | N2 | C8 | H8 | 178.8° | 178.2° |
| C4 | N2 | C8 | H9 | 56.7° | 58.2° |
| C3 | N | C2 | C1 | 0.4° | 0.0° |
| C3 | N | C2 | H2 | 179.6° | 180.0° |
| C1 | C2 | N | H2 | 180.0° | 180.0° |
| C2 | C1 | C | H23 | 179.0° | 179.9° |
| C4 | C5 | C6 | C7 | 51.0° | 57.7° |
| C4 | C5 | C6 | H5 | 120.3° | 119.9° |
| C4 | C5 | C6 | H6 | 120.3° | 120.0° |
| C4 | C5 | C6 | C9 | 177.7° | 62.3° |
| C5 | C4 | H3 | H4 | 121.3° | 120.0° |
| C4 | C5 | H5 | H6 | 119.2° | 120.1° |
| C4 | C5 | C6 | H7 | 67.3° | 177.7° |
| N | C2 | C1 | H1 | 178.1° | 180.0° |
| C7 | C6 | C5 | C9 | 126.7° | 119.9° |
| C7 | C6 | C5 | H7 | 118.3° | 120.0° |
| C7 | C6 | C9 | H7 | 119.1° | 120.3° |
| C7 | C6 | C9 | N3 | 59.0° | 65.3° |
| C7 | C6 | C5 | H5 | 171.3° | 62.3° |
| C7 | C6 | C5 | H6 | 69.3° | 177.6° |
| C6 | C7 | C8 | H8 | 174.4° | 179.2° |
| C6 | C7 | C8 | H9 | 63.5° | 60.8° |
| C7 | C6 | C9 | H10 | 179.8° | 174.6° |
| C7 | C6 | C9 | H11 | 61.8° | 54.7° |
| C6 | C7 | H21 | H22 | 120.1° | 120.1° |
| C5 | C6 | C9 | H7 | 114.6° | 120.0° |
| C5 | C6 | C9 | N3 | 174.8° | 175.0° |
| C6 | C5 | C4 | H3 | 76.0° | 60.8° |
| C6 | C5 | C4 | H4 | 163.2° | 179.2° |
| C6 | C5 | H5 | H6 | 119.2° | 120.1° |
| C5 | C6 | C9 | H10 | 54.0° | 54.9° |
| C5 | C6 | C9 | H11 | 64.4° | 65.0° |
| C5 | C6 | C7 | H21 | 62.1° | 62.3° |
| C5 | C6 | C7 | H22 | 177.9° | 177.6° |
| C6 | C9 | N3 | H10 | 120.8° | 120.0° |
| C6 | C9 | N3 | H11 | 120.8° | 120.0° |
| C6 | C9 | N3 | C10 | 167.7° | 180.0° |
| C9 | C6 | C5 | H5 | 62.0° | 177.8° |
| C9 | C6 | C5 | H6 | 57.4° | 57.7° |
| C6 | C9 | H10 | H11 | 117.5° | 120.0° |
| C6 | C9 | N3 | H20 | 12.3° | 0.0° |
| C9 | C6 | C7 | H21 | 60.1° | 177.8° |
| C9 | C6 | C7 | H22 | 59.9° | 57.7° |
| C12 | C11 | N4 | H18 | 119.6° | 118.8° |
| C12 | C11 | N4 | H19 | 119.6° | 118.8° |
| C11 | C12 | C13 | H16 | 119.0° | 118.1° |
| C11 | C12 | C13 | H17 | 119.0° | 118.0° |
| C12 | C11 | N4 | C10 | 175.4° | 155.9° |
| C12 | C11 | N4 | C14 | 11.1° | 24.1° |
| C11 | C12 | C13 | C14 | 31.1° | 35.5° |
| C11 | C12 | C13 | H12 | 88.0° | 82.9° |
| C11 | C12 | C13 | H13 | 150.1° | 153.9° |
| C11 | C12 | H16 | H17 | 122.8° | 123.9° |
| C12 | C11 | H18 | H19 | 121.1° | 122.3° |
| N4 | C11 | C12 | C13 | 26.4° | 37.0° |
| C11 | N4 | C10 | N3 | 0.5° | 0.1° |
| C11 | N4 | C10 | C14 | 172.5° | 180.0° |
| C11 | N4 | C10 | O | 173.4° | 179.9° |
| C11 | N4 | C14 | C13 | 9.1° | 1.1° |
| C11 | N4 | C14 | H14 | 110.4° | 120.5° |
| C11 | N4 | C14 | H15 | 128.7° | 118.5° |
| N4 | C11 | C12 | H16 | 145.4° | 155.1° |
| N4 | C11 | C12 | H17 | 92.6° | 81.1° |
| N4 | C11 | H18 | H19 | 121.2° | 122.3° |
| C12 | C13 | C14 | N4 | 25.2° | 22.2° |
| C12 | C13 | C14 | H12 | 119.0° | 118.4° |
| C12 | C13 | C14 | H13 | 119.0° | 118.5° |
| C12 | C13 | H12 | H13 | 122.7° | 123.3° |
| C12 | C13 | C14 | H14 | 94.4° | 97.3° |
| C12 | C13 | C14 | H15 | 144.7° | 141.8° |
| C13 | C12 | H16 | H17 | 122.8° | 123.9° |
| C13 | C12 | C11 | H18 | 146.0° | 155.8° |
| C13 | C12 | C11 | H19 | 93.2° | 81.8° |
| C9 | N3 | C10 | H20 | 180.0° | 180.0° |
| C9 | N3 | C10 | N4 | 172.0° | 180.0° |
| C9 | N3 | C10 | O | 1.3° | 0.0° |
| N3 | C9 | C6 | H7 | 60.2° | 54.9° |
| N3 | C9 | H10 | H11 | 117.6° | 120.0° |
| N3 | C10 | N4 | O | 173.0° | 180.0° |
| N3 | C10 | N4 | C14 | 172.0° | 180.0° |
| C10 | N3 | C9 | H10 | 71.6° | 60.0° |
| C10 | N3 | C9 | H11 | 46.9° | 59.9° |
| C10 | N4 | C14 | C13 | 164.3° | 178.9° |
| C10 | N4 | C14 | H14 | 76.1° | 59.5° |
| C10 | N4 | C14 | H15 | 44.8° | 61.6° |
| C10 | N4 | C11 | H18 | 55.8° | 37.0° |
| C10 | N4 | C11 | H19 | 65.0° | 85.3° |
| N4 | C10 | N3 | H20 | 8.0° | 0.0° |
| C14 | N4 | C10 | O | 0.9° | 0.0° |
| N4 | C14 | C13 | H14 | 119.6° | 119.5° |
| N4 | C14 | C13 | H15 | 119.6° | 119.6° |
| N4 | C14 | C13 | H12 | 93.9° | 96.2° |
| N4 | C14 | C13 | H13 | 144.2° | 140.7° |
| N4 | C14 | H14 | H15 | 121.3° | 121.2° |
| C14 | N4 | C11 | H18 | 130.7° | 143.0° |
| C14 | N4 | C11 | H19 | 108.6° | 94.7° |
| O | C10 | N3 | H20 | 178.7° | 180.0° |
| C14 | C13 | H12 | H13 | 122.8° | 123.1° |
| C13 | C14 | H14 | H15 | 121.3° | 121.0° |
| C14 | C13 | C12 | H16 | 150.1° | 153.6° |
| C14 | C13 | C12 | H17 | 88.0° | 82.6° |
| H1 | C1 | C2 | H2 | 1.9° | 0.0° |
| H1 | C1 | C | H23 | 1.0° | 0.2° |
| H3 | C4 | C5 | H5 | 44.3° | 179.3° |
| H3 | C4 | C5 | H6 | 163.8° | 59.2° |
| H4 | C4 | C5 | H5 | 76.5° | 59.2° |
| H4 | C4 | C5 | H6 | 42.9° | 60.8° |
| H5 | C5 | C6 | H7 | 53.0° | 57.7° |
| H6 | C5 | C6 | H7 | 172.5° | 62.4° |
| H7 | C6 | C9 | H10 | 60.6° | 65.1° |
| H7 | C6 | C9 | H11 | 179.1° | 174.9° |
| H7 | C6 | C7 | H21 | 179.6° | 57.6° |
| H7 | C6 | C7 | H22 | 59.6° | 62.5° |
| H8 | C8 | C7 | H21 | 54.4° | 59.3° |
| H8 | C8 | C7 | H22 | 65.6° | 60.9° |
| H9 | C8 | C7 | H21 | 176.5° | 179.2° |
| H9 | C8 | C7 | H22 | 56.5° | 59.1° |
| H10 | C9 | N3 | H20 | 108.5° | 120.0° |
| H11 | C9 | N3 | H20 | 133.1° | 120.0° |
| H12 | C13 | C14 | H14 | 146.6° | 144.3° |
| H12 | C13 | C14 | H15 | 25.7° | 23.4° |
| H12 | C13 | C12 | H16 | 31.1° | 35.2° |
| H12 | C13 | C12 | H17 | 153.0° | 159.1° |
| H13 | C13 | C14 | H14 | 24.6° | 21.3° |
| H13 | C13 | C14 | H15 | 96.3° | 99.7° |
| H13 | C13 | C12 | H16 | 90.8° | 88.0° |
| H13 | C13 | C12 | H17 | 31.1° | 35.9° |
| H16 | C12 | C11 | H18 | 94.9° | 86.1° |
| H16 | C12 | C11 | H19 | 25.8° | 36.2° |
| H17 | C12 | C11 | H18 | 27.0° | 37.8° |
| H17 | C12 | C11 | H19 | 147.7° | 160.1° |
