TNJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C17 | sing | 1.47Å | 1.42Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C17 | sing | 1.54Å | 1.53Å | |
| C15 | C14 | sing | 1.54Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.54Å | 1.53Å | |
| C14 | N2 | sing | 1.49Å | 1.50Å | |
| C18 | N2 | sing | 1.49Å | 1.49Å | |
| F | C3 | sing | 1.35Å | 1.33Å | |
| N2 | C2 | sing | 1.39Å | 1.44Å | |
| C3 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C1 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.46Å | 1.45Å | |
| C13 | N1 | sing | 1.38Å | 1.41Å | |
| C12 | C10 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | N | sing | 1.47Å | 1.44Å | |
| C6 | C8 | doub | 1.36Å | 1.35Å | |
| N1 | C10 | sing | 1.47Å | 1.46Å | |
| N1 | C9 | sing | 1.34Å | 1.40Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.41Å | 1.48Å | |
| C8 | F1 | sing | 1.35Å | 1.32Å | |
| C9 | O | doub | 1.22Å | 1.22Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 1.01Å | 1.00Å | |
| N | H13 | sing | 1.01Å | 1.00Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| N3 | H22 | sing | 1.01Å | 1.00Å | |
| N3 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C17 | C15 | 121.7° | 121.8° |
| N3 | C17 | C16 | 118.1° | 119.5° |
| N3 | C17 | C18 | 119.7° | 118.2° |
| C17 | N3 | H22 | 109.5° | 111.0° |
| C17 | N3 | H23 | 109.4° | 111.0° |
| C16 | C15 | C17 | 59.9° | 59.7° |
| C16 | C15 | C14 | 115.6° | 118.1° |
| C15 | C16 | C17 | 60.4° | 60.6° |
| C16 | C15 | H7 | 119.6° | 119.6° |
| C15 | C16 | H8 | 119.9° | 117.4° |
| C15 | C16 | H9 | 119.9° | 117.5° |
| C17 | C15 | C14 | 108.0° | 105.0° |
| C15 | C17 | C16 | 59.7° | 59.7° |
| C15 | C17 | C18 | 107.5° | 105.1° |
| C17 | C15 | H7 | 119.3° | 121.8° |
| C15 | C14 | N2 | 103.7° | 104.6° |
| C15 | C14 | H5 | 110.9° | 110.3° |
| C15 | C14 | H6 | 110.9° | 110.5° |
| C14 | C15 | H7 | 119.6° | 118.1° |
| C16 | C17 | C18 | 115.8° | 118.1° |
| C17 | C16 | H8 | 119.9° | 117.5° |
| C17 | C16 | H9 | 119.9° | 117.5° |
| C17 | C18 | N2 | 103.4° | 104.6° |
| C17 | C18 | H10 | 111.0° | 110.4° |
| C17 | C18 | H11 | 111.0° | 110.4° |
| C14 | N2 | C18 | 110.5° | 104.2° |
| C14 | N2 | C2 | 117.2° | 111.0° |
| N2 | C14 | H5 | 110.9° | 110.4° |
| N2 | C14 | H6 | 110.9° | 110.4° |
| C18 | N2 | C2 | 117.3° | 111.0° |
| N2 | C18 | H10 | 111.0° | 110.5° |
| N2 | C18 | H11 | 111.0° | 110.4° |
| F | C3 | C2 | 120.5° | 119.8° |
| F | C3 | C4 | 118.4° | 119.8° |
| N2 | C2 | C3 | 125.0° | 119.8° |
| N2 | C2 | C1 | 115.6° | 119.7° |
| C2 | C3 | C4 | 121.1° | 120.5° |
| C3 | C2 | C1 | 119.4° | 120.5° |
| C3 | C4 | C5 | 120.5° | 119.8° |
| C3 | C4 | H19 | 119.8° | 120.1° |
| C2 | C1 | C | 115.6° | 120.1° |
| C2 | C1 | C13 | 119.3° | 119.7° |
| C4 | C5 | C13 | 119.3° | 120.0° |
| C4 | C5 | C6 | 120.3° | 121.0° |
| C5 | C4 | H19 | 119.7° | 120.1° |
| C | C1 | C13 | 120.3° | 120.1° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C13 | C5 | 120.4° | 119.5° |
| C1 | C13 | N1 | 120.7° | 120.9° |
| C13 | C5 | C6 | 120.5° | 119.0° |
| C5 | C13 | N1 | 117.8° | 119.6° |
| C5 | C6 | C7 | 116.9° | 120.7° |
| C5 | C6 | C8 | 118.4° | 118.5° |
| C13 | N1 | C10 | 122.2° | 119.5° |
| C13 | N1 | C9 | 120.9° | 121.0° |
| C10 | C12 | C11 | 60.2° | 60.0° |
| C12 | C10 | N1 | 118.3° | 117.5° |
| C12 | C10 | C11 | 59.4° | 60.0° |
| C10 | C12 | H3 | 120.0° | 117.5° |
| C10 | C12 | H4 | 120.0° | 117.5° |
| C12 | C10 | H18 | 115.8° | 117.5° |
| C12 | C11 | C10 | 60.4° | 60.0° |
| C12 | C11 | H1 | 119.9° | 117.6° |
| C12 | C11 | H2 | 119.9° | 117.5° |
| C11 | C12 | H3 | 120.0° | 117.5° |
| C11 | C12 | H4 | 120.0° | 117.5° |
| C6 | C7 | N | 114.0° | 109.5° |
| C7 | C6 | C8 | 124.6° | 120.8° |
| C6 | C7 | H20 | 108.3° | 109.4° |
| C6 | C7 | H21 | 108.3° | 109.5° |
| C7 | N | H12 | 109.5° | 111.0° |
| C7 | N | H13 | 109.5° | 111.1° |
| N | C7 | H20 | 108.3° | 109.4° |
| N | C7 | H21 | 108.4° | 109.5° |
| C6 | C8 | C9 | 122.7° | 120.3° |
| C6 | C8 | F1 | 124.8° | 119.8° |
| C10 | N1 | C9 | 116.0° | 119.5° |
| N1 | C10 | C11 | 117.9° | 117.5° |
| N1 | C10 | H18 | 117.0° | 115.5° |
| N1 | C9 | C8 | 115.7° | 121.6° |
| N1 | C9 | O | 120.9° | 119.2° |
| C10 | C11 | H1 | 119.9° | 117.5° |
| C10 | C11 | H2 | 119.9° | 117.5° |
| C11 | C10 | H18 | 115.9° | 117.5° |
| C9 | C8 | F1 | 112.4° | 119.9° |
| C8 | C9 | O | 123.3° | 119.2° |
| H1 | C11 | H2 | 109.5° | 115.5° |
| H3 | C12 | H4 | 109.5° | 115.6° |
| H5 | C14 | H6 | 109.5° | 110.4° |
| H8 | C16 | H9 | 109.5° | 115.5° |
| H10 | C18 | H11 | 109.5° | 110.4° |
| H12 | N | H13 | 109.5° | 111.0° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.4° |
| H16 | C | H17 | 109.5° | 109.5° |
| H20 | C7 | H21 | 109.5° | 109.5° |
| H22 | N3 | H23 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C17 | C16 | C15 | 112.2° | 111.7° |
| N3 | C17 | C15 | C18 | 143.6° | 137.9° |
| N3 | C17 | C15 | C14 | 144.0° | 137.8° |
| N3 | C17 | C16 | C18 | 151.8° | 156.6° |
| N3 | C17 | C18 | N2 | 160.1° | 163.6° |
| N3 | C17 | C15 | H7 | 3.0° | 0.1° |
| N3 | C17 | C16 | H8 | 2.6° | 4.1° |
| N3 | C17 | C16 | H9 | 138.2° | 140.6° |
| N3 | C17 | C18 | H10 | 41.1° | 44.7° |
| N3 | C17 | C18 | H11 | 80.8° | 77.7° |
| C17 | N3 | H22 | H23 | 120.0° | 124.0° |
| C16 | C15 | C17 | C14 | 109.7° | 114.1° |
| C16 | C15 | C17 | H7 | 109.2° | 108.1° |
| C16 | C15 | C14 | H7 | 154.4° | 157.0° |
| C15 | C16 | C17 | H8 | 109.6° | 107.6° |
| C15 | C16 | C17 | H9 | 109.6° | 107.7° |
| C16 | C15 | C17 | C18 | 110.2° | 114.1° |
| C16 | C15 | C14 | N2 | 49.7° | 39.5° |
| C16 | C15 | C14 | H5 | 69.4° | 79.3° |
| C16 | C15 | C14 | H6 | 168.8° | 158.3° |
| C15 | C16 | H8 | H9 | 144.5° | 145.3° |
| C17 | C15 | C14 | H7 | 141.0° | 139.7° |
| C17 | C15 | C14 | N2 | 14.9° | 23.9° |
| C15 | C17 | C18 | N2 | 15.7° | 23.9° |
| C17 | C15 | C14 | H5 | 134.0° | 142.6° |
| C17 | C15 | C14 | H6 | 104.1° | 95.0° |
| C15 | C17 | C18 | H10 | 103.4° | 95.0° |
| C15 | C17 | C18 | H11 | 134.7° | 142.6° |
| C15 | C17 | N3 | H22 | 180.0° | 180.0° |
| C15 | C17 | N3 | H23 | 60.0° | 56.0° |
| C14 | C15 | C17 | C18 | 0.4° | 0.0° |
| C15 | C14 | N2 | H5 | 119.1° | 118.7° |
| C15 | C14 | N2 | H6 | 119.1° | 118.9° |
| C15 | C14 | N2 | C18 | 26.1° | 39.5° |
| C15 | C14 | N2 | C2 | 164.2° | 159.1° |
| C15 | C14 | H5 | H6 | 122.7° | 122.5° |
| C14 | C15 | C16 | H8 | 153.7° | 160.7° |
| C14 | C15 | C16 | H9 | 12.8° | 16.0° |
| C16 | C17 | C18 | N2 | 48.5° | 39.5° |
| C17 | C16 | H8 | H9 | 144.5° | 145.4° |
| C16 | C17 | C18 | H10 | 167.6° | 158.3° |
| C16 | C17 | C18 | H11 | 70.5° | 79.3° |
| C16 | C17 | N3 | H22 | 110.1° | 109.3° |
| C16 | C17 | N3 | H23 | 129.9° | 126.7° |
| C17 | C18 | N2 | C14 | 26.3° | 39.5° |
| C17 | C18 | N2 | H10 | 119.0° | 118.8° |
| C17 | C18 | N2 | H11 | 119.0° | 118.7° |
| C17 | C18 | N2 | C2 | 164.3° | 159.0° |
| C18 | C17 | C15 | H7 | 140.6° | 137.8° |
| C18 | C17 | C16 | H8 | 154.4° | 160.7° |
| C18 | C17 | C16 | H9 | 13.6° | 16.0° |
| C17 | C18 | H10 | H11 | 122.8° | 122.3° |
| C18 | C17 | N3 | H22 | 40.6° | 47.3° |
| C18 | C17 | N3 | H23 | 79.3° | 76.7° |
| C14 | N2 | C18 | C2 | 138.0° | 119.5° |
| C14 | N2 | C2 | C3 | 35.5° | 60.1° |
| C14 | N2 | C2 | C1 | 144.3° | 119.9° |
| N2 | C14 | H5 | H6 | 122.7° | 122.4° |
| N2 | C14 | C15 | H7 | 155.9° | 163.5° |
| C14 | N2 | C18 | H10 | 92.8° | 79.3° |
| C14 | N2 | C18 | H11 | 145.3° | 158.2° |
| C18 | N2 | C2 | C3 | 99.7° | 55.3° |
| C18 | N2 | C2 | C1 | 80.5° | 124.7° |
| C18 | N2 | C14 | H5 | 145.2° | 158.2° |
| C18 | N2 | C14 | H6 | 93.0° | 79.4° |
| N2 | C18 | H10 | H11 | 122.8° | 122.4° |
| F | C3 | C2 | N2 | 0.6° | 0.1° |
| F | C3 | C2 | C4 | 179.9° | 179.9° |
| F | C3 | C2 | C1 | 179.6° | 179.9° |
| F | C3 | C4 | C5 | 179.6° | 179.8° |
| F | C3 | C4 | H19 | 0.4° | 0.1° |
| N2 | C2 | C3 | C1 | 179.8° | 180.0° |
| N2 | C2 | C3 | C4 | 179.5° | 180.0° |
| N2 | C2 | C1 | C | 24.5° | 0.0° |
| N2 | C2 | C1 | C13 | 179.9° | 179.7° |
| C2 | N2 | C14 | H5 | 76.7° | 82.2° |
| C2 | N2 | C14 | H6 | 45.1° | 40.1° |
| C2 | N2 | C18 | H10 | 45.3° | 40.2° |
| C2 | N2 | C18 | H11 | 76.7° | 82.2° |
| C2 | C3 | C4 | C5 | 0.3° | 0.3° |
| C3 | C2 | C1 | C | 155.3° | 180.0° |
| C3 | C2 | C1 | C13 | 0.3° | 0.3° |
| C2 | C3 | C4 | H19 | 179.7° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | C5 | H19 | 180.0° | 179.7° |
| C3 | C4 | C5 | C13 | 0.3° | 0.4° |
| C3 | C4 | C5 | C6 | 179.0° | 180.0° |
| C2 | C1 | C | C13 | 155.3° | 179.7° |
| C2 | C1 | C13 | C5 | 0.9° | 0.2° |
| C2 | C1 | C13 | N1 | 166.8° | 179.7° |
| C2 | C1 | C | H15 | 78.9° | 101.5° |
| C2 | C1 | C | H16 | 161.1° | 18.5° |
| C2 | C1 | C | H17 | 41.1° | 138.5° |
| C4 | C5 | C13 | C1 | 0.9° | 0.1° |
| C4 | C5 | C13 | C6 | 179.3° | 179.6° |
| C4 | C5 | C13 | N1 | 167.1° | 180.0° |
| C4 | C5 | C6 | C7 | 1.6° | 0.1° |
| C4 | C5 | C6 | C8 | 179.4° | 180.0° |
| C | C1 | C13 | C5 | 153.6° | 180.0° |
| C | C1 | C13 | N1 | 38.8° | 0.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C13 | C5 | N1 | 168.0° | 180.0° |
| C1 | C13 | C5 | C6 | 178.4° | 179.7° |
| C1 | C13 | N1 | C10 | 23.8° | 0.0° |
| C1 | C13 | N1 | C9 | 167.7° | 180.0° |
| C13 | C1 | C | H15 | 76.4° | 78.2° |
| C13 | C1 | C | H16 | 43.6° | 161.8° |
| C13 | C1 | C | H17 | 163.6° | 41.8° |
| C13 | C5 | C6 | C7 | 177.7° | 179.7° |
| C13 | C5 | C6 | C8 | 1.3° | 0.3° |
| C5 | C13 | N1 | C10 | 144.1° | 180.0° |
| C5 | C13 | N1 | C9 | 24.3° | 0.0° |
| C13 | C5 | C4 | H19 | 179.7° | 180.0° |
| C6 | C5 | C13 | N1 | 13.6° | 0.3° |
| C5 | C6 | C7 | C8 | 179.0° | 179.9° |
| C5 | C6 | C7 | N | 104.6° | 85.1° |
| C5 | C6 | C8 | C9 | 1.2° | 0.0° |
| C5 | C6 | C8 | F1 | 178.2° | 180.0° |
| C6 | C5 | C4 | H19 | 1.0° | 0.4° |
| C5 | C6 | C7 | H20 | 134.8° | 155.0° |
| C5 | C6 | C7 | H21 | 16.1° | 35.0° |
| C13 | N1 | C10 | C12 | 57.0° | 73.9° |
| C13 | N1 | C10 | C9 | 169.0° | 180.0° |
| C13 | N1 | C10 | C11 | 125.2° | 142.5° |
| C13 | N1 | C9 | C8 | 21.5° | 0.3° |
| C13 | N1 | C9 | O | 156.6° | 180.0° |
| C13 | N1 | C10 | H18 | 89.2° | 71.8° |
| C10 | C12 | C11 | H3 | 109.5° | 107.5° |
| C10 | C12 | C11 | H4 | 109.5° | 107.5° |
| C12 | C10 | N1 | C11 | 68.3° | 68.6° |
| C12 | C10 | N1 | H18 | 146.2° | 145.7° |
| C12 | C10 | N1 | C9 | 112.0° | 106.1° |
| C12 | C10 | C11 | H18 | 106.0° | 107.5° |
| C10 | C12 | C11 | H1 | 109.6° | 107.5° |
| C10 | C12 | C11 | H2 | 109.6° | 107.5° |
| C10 | C12 | H3 | H4 | 144.6° | 145.7° |
| C12 | C11 | H1 | H2 | 144.5° | 145.7° |
| C11 | C12 | H3 | H4 | 144.6° | 145.7° |
| C6 | C7 | N | H20 | 120.7° | 119.9° |
| C6 | C7 | N | H21 | 120.7° | 120.1° |
| C7 | C6 | C8 | C9 | 179.9° | 180.0° |
| C7 | C6 | C8 | F1 | 0.8° | 0.1° |
| C6 | C7 | N | H12 | 180.0° | 56.1° |
| C6 | C7 | N | H13 | 60.0° | 180.0° |
| C6 | C7 | H20 | H21 | 117.9° | 120.0° |
| N | C7 | C6 | C8 | 76.4° | 95.0° |
| C7 | N | H12 | H13 | 120.0° | 124.0° |
| N | C7 | H20 | H21 | 117.9° | 120.0° |
| C6 | C8 | C9 | N1 | 8.6° | 0.3° |
| C6 | C8 | C9 | F1 | 179.4° | 180.0° |
| C6 | C8 | C9 | O | 169.5° | 180.0° |
| C8 | C6 | C7 | H20 | 44.2° | 25.0° |
| C8 | C6 | C7 | H21 | 162.9° | 145.0° |
| N1 | C10 | C11 | H18 | 145.9° | 145.0° |
| C10 | N1 | C9 | C8 | 147.7° | 179.7° |
| C10 | N1 | C9 | O | 34.2° | 0.0° |
| N1 | C10 | C11 | H1 | 1.5° | 0.0° |
| N1 | C10 | C11 | H2 | 142.3° | 145.0° |
| N1 | C10 | C12 | H3 | 2.2° | 145.0° |
| N1 | C10 | C12 | H4 | 143.1° | 0.0° |
| C9 | N1 | C10 | C11 | 43.7° | 37.5° |
| N1 | C9 | C8 | O | 178.1° | 179.6° |
| N1 | C9 | C8 | F1 | 172.0° | 179.7° |
| C9 | N1 | C10 | H18 | 101.8° | 108.2° |
| C10 | C11 | H1 | H2 | 144.5° | 145.6° |
| F1 | C8 | C9 | O | 10.0° | 0.0° |
| H1 | C11 | C12 | H3 | 0.1° | 145.0° |
| H1 | C11 | C12 | H4 | 140.9° | 0.0° |
| H1 | C11 | C10 | H18 | 144.4° | 145.0° |
| H2 | C11 | C12 | H3 | 140.9° | 0.0° |
| H2 | C11 | C12 | H4 | 0.0° | 145.0° |
| H2 | C11 | C10 | H18 | 3.6° | 0.0° |
| H3 | C12 | C10 | H18 | 144.4° | 0.0° |
| H4 | C12 | C10 | H18 | 3.4° | 145.0° |
| H5 | C14 | C15 | H7 | 85.0° | 77.7° |
| H6 | C14 | C15 | H7 | 36.8° | 44.7° |
| H7 | C15 | C16 | H8 | 0.8° | 4.0° |
| H7 | C15 | C16 | H9 | 141.6° | 140.6° |
| H12 | N | C7 | H20 | 59.4° | 176.0° |
| H12 | N | C7 | H21 | 59.3° | 64.0° |
| H13 | N | C7 | H20 | 179.3° | 60.1° |
| H13 | N | C7 | H21 | 60.7° | 59.9° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
