2TR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.46Å | 1.47Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| N2 | C4 | sing | 1.35Å | 1.35Å | |
| N28 | C7 | sing | 1.39Å | 1.39Å | |
| O5 | C4 | doub | 1.22Å | 1.22Å | |
| C4 | C6 | sing | 1.47Å | 1.47Å | |
| C7 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | F12 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C13 | sing | 1.48Å | 1.49Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | N15 | sing | 1.32Å | 1.32Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| N15 | C16 | doub | 1.33Å | 1.33Å | Aromatic |
| C18 | CL19 | sing | 1.74Å | 1.74Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N27 | sing | 1.39Å | 1.39Å | |
| C17 | C20 | sing | 1.50Å | 1.51Å | |
| N27 | C26 | sing | 1.47Å | 1.46Å | |
| C20 | C24 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | sing | 1.54Å | 1.54Å | |
| C20 | C26 | sing | 1.53Å | 1.52Å | |
| C24 | C23 | sing | 1.54Å | 1.54Å | |
| C21 | C22 | sing | 1.55Å | 1.55Å | |
| C23 | C22 | sing | 1.55Å | 1.54Å | |
| C23 | O25 | sing | 1.43Å | 1.43Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| N27 | H19 | sing | 0.97Å | 1.00Å | |
| N28 | H20 | sing | 0.97Å | 1.00Å | |
| N28 | H21 | sing | 0.97Å | 1.00Å | |
| O25 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 119.5° | 120.0° |
| C1 | N2 | C4 | 119.3° | 120.0° |
| N2 | C1 | H10 | 109.5° | 109.5° |
| N2 | C1 | H11 | 109.4° | 109.4° |
| N2 | C1 | H12 | 109.5° | 109.5° |
| C3 | N2 | C4 | 121.2° | 120.0° |
| N2 | C3 | H15 | 109.5° | 109.5° |
| N2 | C3 | H16 | 109.4° | 109.5° |
| N2 | C3 | H17 | 109.5° | 109.4° |
| N2 | C4 | O5 | 119.3° | 120.0° |
| N2 | C4 | C6 | 122.5° | 120.0° |
| N28 | C7 | C6 | 120.5° | 120.1° |
| N28 | C7 | C8 | 119.9° | 120.1° |
| C7 | N28 | H20 | 109.5° | 120.0° |
| C7 | N28 | H21 | 109.5° | 120.0° |
| O5 | C4 | C6 | 118.2° | 120.0° |
| C4 | C6 | C7 | 119.7° | 120.1° |
| C4 | C6 | C11 | 120.3° | 120.2° |
| C6 | C7 | C8 | 119.6° | 119.9° |
| C7 | C6 | C11 | 120.0° | 119.7° |
| C7 | C8 | C9 | 120.1° | 120.3° |
| C7 | C8 | H1 | 119.9° | 119.9° |
| C6 | C11 | F12 | 119.0° | 120.2° |
| C6 | C11 | C10 | 119.8° | 119.7° |
| C8 | C9 | C10 | 121.6° | 120.3° |
| C9 | C8 | H1 | 119.9° | 119.8° |
| C8 | C9 | H18 | 119.2° | 119.9° |
| F12 | C11 | C10 | 121.2° | 120.2° |
| C11 | C10 | C9 | 118.8° | 120.1° |
| C11 | C10 | C13 | 122.9° | 119.9° |
| C9 | C10 | C13 | 118.2° | 119.9° |
| C10 | C9 | H18 | 119.2° | 119.8° |
| C10 | C13 | C14 | 120.1° | 120.7° |
| C10 | C13 | C18 | 122.1° | 120.7° |
| C13 | C14 | N15 | 121.0° | 120.9° |
| C14 | C13 | C18 | 117.9° | 118.6° |
| C13 | C14 | H13 | 119.5° | 119.5° |
| C14 | N15 | C16 | 122.9° | 122.4° |
| N15 | C14 | H13 | 119.5° | 119.5° |
| C13 | C18 | CL19 | 121.2° | 120.7° |
| C13 | C18 | C17 | 119.2° | 118.5° |
| N15 | C16 | C17 | 120.0° | 119.6° |
| N15 | C16 | N27 | 129.0° | 128.9° |
| CL19 | C18 | C17 | 119.6° | 120.8° |
| C18 | C17 | C16 | 119.1° | 120.0° |
| C18 | C17 | C20 | 134.4° | 131.8° |
| C17 | C16 | N27 | 111.0° | 111.5° |
| C16 | C17 | C20 | 106.5° | 108.2° |
| C16 | N27 | C26 | 109.0° | 110.2° |
| C16 | N27 | H19 | 109.6° | 124.9° |
| C17 | C20 | C24 | 116.0° | 111.3° |
| C17 | C20 | C21 | 108.9° | 111.1° |
| C17 | C20 | C26 | 104.4° | 105.2° |
| N27 | C26 | C20 | 102.0° | 104.9° |
| N27 | C26 | H8 | 111.3° | 110.4° |
| N27 | C26 | H9 | 111.3° | 110.4° |
| C26 | N27 | H19 | 109.6° | 124.9° |
| C24 | C20 | C21 | 107.3° | 107.3° |
| C24 | C20 | C26 | 111.5° | 111.1° |
| C20 | C24 | C23 | 106.1° | 106.4° |
| C20 | C24 | H6 | 110.3° | 110.0° |
| C20 | C24 | H7 | 110.3° | 110.1° |
| C21 | C20 | C26 | 108.5° | 110.9° |
| C20 | C21 | C22 | 107.2° | 104.0° |
| C20 | C21 | H2 | 110.0° | 110.5° |
| C20 | C21 | H3 | 110.0° | 110.5° |
| C20 | C26 | H8 | 111.3° | 110.4° |
| C20 | C26 | H9 | 111.3° | 110.4° |
| C24 | C23 | C22 | 106.5° | 104.2° |
| C24 | C23 | O25 | 110.2° | 110.5° |
| C23 | C24 | H6 | 110.3° | 110.1° |
| C23 | C24 | H7 | 110.3° | 110.1° |
| C24 | C23 | H14 | 109.8° | 110.5° |
| C21 | C22 | C23 | 104.3° | 102.9° |
| C22 | C21 | H2 | 110.1° | 110.5° |
| C22 | C21 | H3 | 110.1° | 110.5° |
| C21 | C22 | H4 | 110.8° | 110.7° |
| C21 | C22 | H5 | 110.7° | 110.8° |
| C22 | C23 | O25 | 108.8° | 110.5° |
| C23 | C22 | H4 | 110.8° | 110.7° |
| C23 | C22 | H5 | 110.7° | 110.9° |
| C22 | C23 | H14 | 109.9° | 110.4° |
| O25 | C23 | H14 | 111.5° | 110.6° |
| C23 | O25 | H22 | 109.5° | 114.1° |
| H2 | C21 | H3 | 109.5° | 110.6° |
| H4 | C22 | H5 | 109.5° | 110.6° |
| H6 | C24 | H7 | 109.5° | 110.1° |
| H8 | C26 | H9 | 109.5° | 110.3° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.6° |
| H15 | C3 | H16 | 109.5° | 109.4° |
| H15 | C3 | H17 | 109.4° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.5° |
| H20 | N28 | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | C4 | 179.8° | 180.0° |
| C1 | N2 | C4 | O5 | 0.3° | 0.3° |
| C1 | N2 | C4 | C6 | 179.6° | 180.0° |
| N2 | C1 | H10 | H11 | 120.0° | 120.0° |
| N2 | C1 | H10 | H12 | 120.0° | 119.9° |
| N2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | N2 | C3 | H15 | 180.0° | 90.1° |
| C1 | N2 | C3 | H16 | 60.0° | 150.0° |
| C1 | N2 | C3 | H17 | 60.0° | 30.0° |
| C3 | N2 | C4 | O5 | 179.9° | 179.7° |
| C3 | N2 | C4 | C6 | 0.3° | 0.0° |
| C3 | N2 | C1 | H10 | 180.0° | 90.0° |
| C3 | N2 | C1 | H11 | 60.0° | 150.0° |
| C3 | N2 | C1 | H12 | 60.0° | 30.0° |
| N2 | C3 | H15 | H16 | 120.0° | 119.9° |
| N2 | C3 | H15 | H17 | 120.0° | 120.0° |
| N2 | C3 | H16 | H17 | 120.0° | 120.0° |
| N2 | C4 | O5 | C6 | 179.9° | 179.7° |
| N2 | C4 | C6 | C7 | 110.0° | 90.3° |
| N2 | C4 | C6 | C11 | 72.3° | 89.9° |
| C4 | N2 | C1 | H10 | 0.2° | 90.1° |
| C4 | N2 | C1 | H11 | 119.9° | 30.0° |
| C4 | N2 | C1 | H12 | 120.2° | 150.0° |
| C4 | N2 | C3 | H15 | 0.2° | 89.9° |
| C4 | N2 | C3 | H16 | 120.2° | 30.0° |
| C4 | N2 | C3 | H17 | 119.8° | 150.0° |
| N28 | C7 | C6 | C4 | 1.6° | 0.0° |
| N28 | C7 | C6 | C8 | 179.4° | 179.9° |
| N28 | C7 | C6 | C11 | 179.3° | 179.8° |
| N28 | C7 | C8 | C9 | 179.6° | 179.9° |
| N28 | C7 | C8 | H1 | 0.4° | 0.0° |
| C7 | N28 | H20 | H21 | 120.0° | 179.9° |
| O5 | C4 | C6 | C7 | 70.2° | 90.0° |
| O5 | C4 | C6 | C11 | 107.6° | 89.7° |
| C4 | C6 | C7 | C11 | 177.7° | 179.8° |
| C4 | C6 | C7 | C8 | 179.0° | 180.0° |
| C4 | C6 | C11 | F12 | 2.0° | 0.1° |
| C4 | C6 | C11 | C10 | 178.5° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C11 | F12 | 179.7° | 179.7° |
| C7 | C6 | C11 | C10 | 0.8° | 0.2° |
| C6 | C7 | C8 | H1 | 179.9° | 180.0° |
| C6 | C7 | N28 | H20 | 180.0° | 0.1° |
| C6 | C7 | N28 | H21 | 60.0° | 180.0° |
| C8 | C7 | C6 | C11 | 1.2° | 0.3° |
| C7 | C8 | C9 | H1 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.4° | 0.3° |
| C7 | C8 | C9 | H18 | 178.6° | 180.0° |
| C8 | C7 | N28 | H20 | 0.5° | 180.0° |
| C8 | C7 | N28 | H21 | 120.6° | 0.1° |
| C6 | C11 | F12 | C10 | 179.5° | 179.9° |
| C6 | C11 | C10 | C9 | 0.8° | 0.1° |
| C6 | C11 | C10 | C13 | 178.8° | 179.9° |
| C8 | C9 | C10 | C11 | 1.9° | 0.4° |
| C8 | C9 | C10 | H18 | 180.0° | 179.7° |
| C8 | C9 | C10 | C13 | 180.0° | 179.7° |
| F12 | C11 | C10 | C9 | 178.8° | 180.0° |
| F12 | C11 | C10 | C13 | 0.8° | 0.1° |
| C11 | C10 | C9 | C13 | 178.1° | 179.9° |
| C11 | C10 | C13 | C14 | 52.9° | 114.8° |
| C11 | C10 | C13 | C18 | 127.5° | 65.0° |
| C11 | C10 | C9 | H18 | 178.1° | 179.9° |
| C9 | C10 | C13 | C14 | 125.1° | 65.3° |
| C9 | C10 | C13 | C18 | 54.5° | 114.9° |
| C10 | C9 | C8 | H1 | 178.6° | 179.7° |
| C10 | C13 | C14 | C18 | 179.6° | 179.8° |
| C10 | C13 | C14 | N15 | 179.9° | 180.0° |
| C10 | C13 | C18 | CL19 | 0.9° | 0.1° |
| C10 | C13 | C18 | C17 | 180.0° | 180.0° |
| C10 | C13 | C14 | H13 | 0.1° | 0.0° |
| C13 | C10 | C9 | H18 | 0.0° | 0.0° |
| C13 | C14 | N15 | H13 | 180.0° | 180.0° |
| C13 | C14 | N15 | C16 | 0.6° | 0.0° |
| C14 | C13 | C18 | CL19 | 179.5° | 179.7° |
| C14 | C13 | C18 | C17 | 0.4° | 0.2° |
| N15 | C14 | C13 | C18 | 0.3° | 0.3° |
| C14 | N15 | C16 | C17 | 0.8° | 0.2° |
| C14 | N15 | C16 | N27 | 179.4° | 179.7° |
| C13 | C18 | CL19 | C17 | 179.1° | 179.9° |
| C13 | C18 | C17 | C16 | 0.7° | 0.0° |
| C13 | C18 | C17 | C20 | 178.7° | 179.8° |
| C18 | C13 | C14 | H13 | 179.7° | 179.7° |
| N15 | C16 | C17 | C18 | 0.9° | 0.3° |
| N15 | C16 | C17 | N27 | 179.8° | 179.9° |
| N15 | C16 | C17 | C20 | 179.4° | 179.9° |
| N15 | C16 | N27 | C26 | 163.4° | 180.0° |
| C16 | N15 | C14 | H13 | 179.4° | 180.0° |
| N15 | C16 | N27 | H19 | 76.7° | 0.0° |
| CL19 | C18 | C17 | C16 | 179.8° | 180.0° |
| CL19 | C18 | C17 | C20 | 2.2° | 0.3° |
| C18 | C17 | C16 | C20 | 178.5° | 179.8° |
| C18 | C17 | C16 | N27 | 179.3° | 179.7° |
| C18 | C17 | C20 | C24 | 42.0° | 60.0° |
| C18 | C17 | C20 | C21 | 79.2° | 59.5° |
| C18 | C17 | C20 | C26 | 165.2° | 179.6° |
| C17 | C16 | N27 | C26 | 16.5° | 0.0° |
| C16 | C17 | C20 | C24 | 139.8° | 120.2° |
| C16 | C17 | C20 | C21 | 99.0° | 120.2° |
| C16 | C17 | C20 | C26 | 16.6° | 0.2° |
| C17 | C16 | N27 | H19 | 103.5° | 180.0° |
| N27 | C16 | C17 | C20 | 0.8° | 0.1° |
| C16 | N27 | C26 | H19 | 119.9° | 180.0° |
| C16 | N27 | C26 | C20 | 25.7° | 0.1° |
| C16 | N27 | C26 | H8 | 144.5° | 119.0° |
| C16 | N27 | C26 | H9 | 93.1° | 118.8° |
| C17 | C20 | C26 | N27 | 25.1° | 0.1° |
| C17 | C20 | C24 | C21 | 122.0° | 121.8° |
| C17 | C20 | C24 | C26 | 119.4° | 116.8° |
| C17 | C20 | C21 | C26 | 113.0° | 116.6° |
| C17 | C20 | C24 | C23 | 113.0° | 121.5° |
| C17 | C20 | C21 | C22 | 135.9° | 145.0° |
| C17 | C20 | C21 | H2 | 16.3° | 26.4° |
| C17 | C20 | C21 | H3 | 104.4° | 96.3° |
| C17 | C20 | C24 | H6 | 127.5° | 119.2° |
| C17 | C20 | C24 | H7 | 6.5° | 2.3° |
| C17 | C20 | C26 | H8 | 143.9° | 119.0° |
| C17 | C20 | C26 | H9 | 93.7° | 118.8° |
| N27 | C26 | C20 | C24 | 151.1° | 120.4° |
| N27 | C26 | C20 | C21 | 90.9° | 120.3° |
| N27 | C26 | C20 | H8 | 118.8° | 118.9° |
| N27 | C26 | C20 | H9 | 118.8° | 118.9° |
| N27 | C26 | H8 | H9 | 123.5° | 122.3° |
| C24 | C20 | C21 | C26 | 120.7° | 121.5° |
| C20 | C24 | C23 | H6 | 119.5° | 119.2° |
| C20 | C24 | C23 | H7 | 119.5° | 119.2° |
| C24 | C20 | C21 | C22 | 9.6° | 23.1° |
| C20 | C24 | C23 | C22 | 24.4° | 23.5° |
| C20 | C24 | C23 | O25 | 142.2° | 142.2° |
| C24 | C20 | C21 | H2 | 110.1° | 95.5° |
| C24 | C20 | C21 | H3 | 129.2° | 141.8° |
| C20 | C24 | H6 | H7 | 121.5° | 121.5° |
| C24 | C20 | C26 | H8 | 90.1° | 1.5° |
| C24 | C20 | C26 | H9 | 32.3° | 120.7° |
| C20 | C24 | C23 | H14 | 94.6° | 95.1° |
| C21 | C20 | C24 | C23 | 9.0° | 0.2° |
| C20 | C21 | C22 | H2 | 119.6° | 118.7° |
| C20 | C21 | C22 | H3 | 119.6° | 118.6° |
| C20 | C21 | C22 | C23 | 24.3° | 37.3° |
| C20 | C21 | H2 | H3 | 121.1° | 122.7° |
| C20 | C21 | C22 | H4 | 143.5° | 155.7° |
| C20 | C21 | C22 | H5 | 94.9° | 81.2° |
| C21 | C20 | C24 | H6 | 110.5° | 119.0° |
| C21 | C20 | C24 | H7 | 128.5° | 119.5° |
| C21 | C20 | C26 | H8 | 27.9° | 120.8° |
| C21 | C20 | C26 | H9 | 150.3° | 1.4° |
| C26 | C20 | C24 | C23 | 127.6° | 121.6° |
| C26 | C20 | C21 | C22 | 111.1° | 98.4° |
| C26 | C20 | C21 | H2 | 129.3° | 143.0° |
| C26 | C20 | C21 | H3 | 8.6° | 20.3° |
| C26 | C20 | C24 | H6 | 8.2° | 2.4° |
| C26 | C20 | C24 | H7 | 112.9° | 119.1° |
| C20 | C26 | H8 | H9 | 123.5° | 122.2° |
| C20 | C26 | N27 | H19 | 94.2° | 179.9° |
| C24 | C23 | C22 | C21 | 30.0° | 37.6° |
| C24 | C23 | C22 | O25 | 118.7° | 118.7° |
| C24 | C23 | C22 | H14 | 118.9° | 118.7° |
| C24 | C23 | O25 | H14 | 122.2° | 122.7° |
| C24 | C23 | C22 | H4 | 149.2° | 155.9° |
| C24 | C23 | C22 | H5 | 89.2° | 80.9° |
| C23 | C24 | H6 | H7 | 121.6° | 121.6° |
| C24 | C23 | O25 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H4 | 119.2° | 118.3° |
| C21 | C22 | C23 | H5 | 119.1° | 118.5° |
| C21 | C22 | C23 | O25 | 148.7° | 156.2° |
| C22 | C21 | H2 | H3 | 121.1° | 122.7° |
| C21 | C22 | H4 | H5 | 122.4° | 123.2° |
| C21 | C22 | C23 | H14 | 89.0° | 81.1° |
| C22 | C23 | O25 | H14 | 121.4° | 122.6° |
| C23 | C22 | C21 | H2 | 95.3° | 81.3° |
| C23 | C22 | C21 | H3 | 143.9° | 155.9° |
| C23 | C22 | H4 | H5 | 122.4° | 123.4° |
| C22 | C23 | C24 | H6 | 95.1° | 95.7° |
| C22 | C23 | C24 | H7 | 143.8° | 142.8° |
| C22 | C23 | O25 | H22 | 63.6° | 65.2° |
| O25 | C23 | C22 | H4 | 92.1° | 85.4° |
| O25 | C23 | C22 | H5 | 29.5° | 37.8° |
| O25 | C23 | C24 | H6 | 22.7° | 23.0° |
| O25 | C23 | C24 | H7 | 98.4° | 98.6° |
| H1 | C8 | C9 | H18 | 1.4° | 0.0° |
| H2 | C21 | C22 | H4 | 23.9° | 37.0° |
| H2 | C21 | C22 | H5 | 145.5° | 160.1° |
| H3 | C21 | C22 | H4 | 96.9° | 85.8° |
| H3 | C21 | C22 | H5 | 24.8° | 37.4° |
| H4 | C22 | C23 | H14 | 30.2° | 37.2° |
| H5 | C22 | C23 | H14 | 151.9° | 160.5° |
| H6 | C24 | C23 | H14 | 145.9° | 145.7° |
| H7 | C24 | C23 | H14 | 24.9° | 24.1° |
| H8 | C26 | N27 | H19 | 24.6° | 61.0° |
| H9 | C26 | N27 | H19 | 147.0° | 61.2° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H14 | C23 | O25 | H22 | 57.8° | 57.4° |
| H15 | C3 | H16 | H17 | 120.0° | 120.1° |
