T0F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.22Å | |
| C | N | sing | 1.34Å | 1.37Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| C | C2 | sing | 1.49Å | 1.52Å | |
| C2 | C3 | sing | 1.54Å | 1.55Å | |
| C4 | C3 | sing | 1.55Å | 1.54Å | |
| N1 | C4 | sing | 1.48Å | 1.47Å | |
| C5 | N1 | sing | 1.39Å | 1.38Å | |
| C5 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.49Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| CL | C11 | sing | 1.74Å | 1.73Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | N1 | sing | 1.47Å | 1.46Å | |
| C2 | C16 | sing | 1.54Å | 1.53Å | |
| C3 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| F | C19 | sing | 1.35Å | 1.36Å | |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | F1 | sing | 1.35Å | 1.35Å | |
| N3 | C3 | sing | 1.47Å | 1.47Å | |
| C23 | N3 | sing | 1.38Å | 1.35Å | |
| N | C23 | sing | 1.40Å | 1.39Å | |
| N4 | C23 | doub | 1.30Å | 1.29Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 121.8° | 118.1° |
| O | C | C2 | 121.4° | 118.1° |
| C | N | C1 | 118.6° | 119.6° |
| N | C | C2 | 116.7° | 123.7° |
| C | N | C23 | 120.9° | 120.7° |
| C1 | N | C23 | 120.6° | 119.7° |
| N | C1 | H3 | 109.5° | 109.5° |
| N | C1 | H2 | 109.5° | 109.5° |
| N | C1 | H1 | 109.4° | 109.4° |
| C | C2 | C3 | 114.0° | 111.5° |
| C | C2 | C16 | 111.8° | 110.3° |
| C | C2 | H | 109.6° | 110.6° |
| C2 | C3 | C4 | 102.2° | 102.2° |
| C3 | C2 | C16 | 102.8° | 103.8° |
| C2 | C3 | C17 | 113.2° | 112.2° |
| C2 | C3 | N3 | 105.4° | 109.4° |
| C3 | C2 | H | 109.0° | 110.3° |
| C3 | C4 | N1 | 100.3° | 105.2° |
| C4 | C3 | C17 | 113.6° | 112.3° |
| C4 | C3 | N3 | 109.6° | 108.1° |
| C3 | C4 | H4 | 111.7° | 110.3° |
| C3 | C4 | H5 | 111.7° | 110.3° |
| C4 | N1 | C5 | 125.8° | 111.0° |
| C4 | N1 | C16 | 112.9° | 108.6° |
| N1 | C4 | H4 | 111.7° | 110.3° |
| N1 | C4 | H5 | 111.7° | 110.4° |
| N1 | C5 | N2 | 113.3° | 119.8° |
| N1 | C5 | C9 | 124.3° | 119.8° |
| C5 | N1 | C16 | 121.2° | 111.0° |
| C5 | N2 | C6 | 118.0° | 121.8° |
| N2 | C5 | C9 | 122.4° | 120.4° |
| N2 | C6 | C7 | 123.8° | 121.1° |
| N2 | C6 | H6 | 118.1° | 119.4° |
| C6 | C7 | C8 | 118.9° | 119.5° |
| C7 | C6 | H6 | 118.1° | 119.5° |
| C6 | C7 | H7 | 120.6° | 120.3° |
| C7 | C8 | C9 | 119.7° | 118.3° |
| C7 | C8 | H8 | 120.2° | 120.9° |
| C8 | C7 | H7 | 120.5° | 120.2° |
| C8 | C9 | C5 | 117.2° | 118.9° |
| C8 | C9 | C10 | 116.5° | 120.6° |
| C9 | C8 | H8 | 120.1° | 120.8° |
| C5 | C9 | C10 | 126.4° | 120.6° |
| C9 | C10 | C11 | 123.6° | 120.1° |
| C9 | C10 | C15 | 118.9° | 120.1° |
| C10 | C11 | CL | 120.2° | 120.1° |
| C10 | C11 | C12 | 121.9° | 119.8° |
| C11 | C10 | C15 | 117.5° | 119.8° |
| CL | C11 | C12 | 117.9° | 120.1° |
| C11 | C12 | C13 | 119.3° | 120.1° |
| C11 | C12 | H9 | 120.4° | 119.9° |
| C12 | C13 | C14 | 120.3° | 120.3° |
| C12 | C13 | H10 | 119.9° | 119.8° |
| C13 | C12 | H9 | 120.4° | 120.0° |
| C13 | C14 | C15 | 120.3° | 120.1° |
| C13 | C14 | H11 | 119.9° | 119.9° |
| C14 | C13 | H10 | 119.9° | 119.9° |
| C14 | C15 | C10 | 120.8° | 119.9° |
| C15 | C14 | H11 | 119.8° | 120.0° |
| C14 | C15 | H12 | 119.6° | 120.0° |
| C10 | C15 | H12 | 119.6° | 120.1° |
| N1 | C16 | C2 | 103.9° | 107.4° |
| N1 | C16 | H13 | 110.8° | 109.9° |
| N1 | C16 | H14 | 110.9° | 109.9° |
| C16 | C2 | H | 109.4° | 110.2° |
| C2 | C16 | H13 | 110.9° | 109.8° |
| C2 | C16 | H14 | 110.8° | 109.9° |
| C3 | C17 | C18 | 120.0° | 120.0° |
| C3 | C17 | C22 | 122.9° | 120.0° |
| C17 | C3 | N3 | 112.1° | 112.1° |
| C17 | C18 | C19 | 118.8° | 120.0° |
| C18 | C17 | C22 | 117.1° | 120.0° |
| C17 | C18 | H15 | 120.6° | 120.0° |
| C18 | C19 | F | 118.0° | 119.9° |
| C18 | C19 | C20 | 123.4° | 120.0° |
| C19 | C18 | H15 | 120.6° | 120.0° |
| F | C19 | C20 | 118.6° | 120.1° |
| C19 | C20 | C21 | 118.5° | 120.0° |
| C19 | C20 | H16 | 120.8° | 119.9° |
| C20 | C21 | C22 | 118.3° | 120.0° |
| C21 | C20 | H16 | 120.7° | 120.0° |
| C20 | C21 | H17 | 120.8° | 120.0° |
| C21 | C22 | C17 | 123.9° | 120.0° |
| C21 | C22 | F1 | 117.1° | 120.0° |
| C22 | C21 | H17 | 120.8° | 120.0° |
| C17 | C22 | F1 | 118.9° | 120.0° |
| C3 | N3 | C23 | 125.1° | 117.6° |
| C3 | N3 | H18 | 117.4° | 121.2° |
| N3 | C23 | N | 119.5° | 117.0° |
| N3 | C23 | N4 | 124.6° | 121.7° |
| C23 | N3 | H18 | 117.5° | 121.2° |
| N | C23 | N4 | 115.8° | 121.3° |
| C23 | N4 | H19 | 112.0° | 120.0° |
| H4 | C4 | H5 | 109.5° | 110.3° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | C2 | 179.2° | 179.9° |
| O | C | N | C1 | 0.7° | 2.4° |
| O | C | C2 | C3 | 146.3° | 164.3° |
| O | C | C2 | C16 | 97.7° | 80.9° |
| O | C | N | C23 | 178.0° | 177.3° |
| O | C | C2 | H | 23.8° | 41.2° |
| C | N | C1 | C23 | 178.8° | 179.7° |
| N | C | C2 | C3 | 33.0° | 15.6° |
| N | C | C2 | C16 | 83.1° | 99.2° |
| C | N | C23 | N3 | 21.7° | 14.2° |
| C | N | C23 | N4 | 154.1° | 165.8° |
| C | N | C1 | H3 | 180.0° | 179.7° |
| C | N | C1 | H2 | 60.0° | 59.7° |
| C | N | C1 | H1 | 60.0° | 60.3° |
| N | C | C2 | H | 155.5° | 138.7° |
| C1 | N | C | C2 | 178.5° | 177.7° |
| C1 | N | C23 | N3 | 159.6° | 166.2° |
| C1 | N | C23 | N4 | 24.6° | 13.9° |
| N | C1 | H3 | H2 | 120.0° | 120.0° |
| N | C1 | H3 | H1 | 120.0° | 120.0° |
| N | C1 | H2 | H1 | 120.0° | 120.0° |
| C | C2 | C3 | C16 | 121.2° | 118.8° |
| C | C2 | C3 | H | 122.8° | 123.2° |
| C | C2 | C3 | C4 | 161.0° | 151.8° |
| C | C2 | C16 | N1 | 146.1° | 139.5° |
| C | C2 | C16 | H | 121.6° | 122.3° |
| C | C2 | C3 | C17 | 76.4° | 87.7° |
| C | C2 | C3 | N3 | 46.4° | 37.4° |
| C2 | C | N | C23 | 2.7° | 2.6° |
| C | C2 | C16 | H13 | 94.8° | 20.1° |
| C | C2 | C16 | H14 | 27.0° | 101.0° |
| C2 | C3 | C4 | C17 | 122.3° | 120.4° |
| C2 | C3 | C4 | N3 | 111.4° | 115.4° |
| C2 | C3 | C4 | N1 | 40.0° | 35.1° |
| C3 | C2 | C16 | N1 | 23.4° | 19.9° |
| C3 | C2 | C16 | H | 115.8° | 118.1° |
| C2 | C3 | C17 | N3 | 119.1° | 123.6° |
| C2 | C3 | C17 | C18 | 118.8° | 124.1° |
| C2 | C3 | C17 | C22 | 60.7° | 55.9° |
| C2 | C3 | N3 | C23 | 31.4° | 52.5° |
| C2 | C3 | C4 | H4 | 78.5° | 83.8° |
| C2 | C3 | C4 | H5 | 158.5° | 154.1° |
| C3 | C2 | C16 | H13 | 142.5° | 99.5° |
| C3 | C2 | C16 | H14 | 95.7° | 139.3° |
| C2 | C3 | N3 | H18 | 148.6° | 127.4° |
| C3 | C4 | N1 | H4 | 118.5° | 118.9° |
| C3 | C4 | N1 | H5 | 118.5° | 119.0° |
| C3 | C4 | N1 | C5 | 150.4° | 145.9° |
| C3 | C4 | N1 | C16 | 27.0° | 23.5° |
| C4 | C3 | C2 | C16 | 39.8° | 33.1° |
| C4 | C3 | C17 | N3 | 125.0° | 122.0° |
| C4 | C3 | C17 | C18 | 125.2° | 121.5° |
| C4 | C3 | C17 | C22 | 55.3° | 58.5° |
| C4 | C3 | N3 | C23 | 140.7° | 163.1° |
| C3 | C4 | H4 | H5 | 124.2° | 122.1° |
| C4 | C3 | C2 | H | 76.2° | 84.9° |
| C4 | C3 | N3 | H18 | 39.3° | 16.8° |
| C4 | N1 | C5 | C16 | 177.2° | 120.9° |
| C4 | N1 | C5 | N2 | 147.5° | 17.8° |
| C4 | N1 | C5 | C9 | 31.4° | 162.2° |
| C4 | N1 | C16 | C2 | 2.2° | 2.2° |
| N1 | C4 | C3 | C17 | 162.3° | 155.5° |
| N1 | C4 | C3 | N3 | 71.4° | 80.3° |
| N1 | C4 | H4 | H5 | 124.3° | 122.2° |
| C4 | N1 | C16 | H13 | 116.9° | 121.6° |
| C4 | N1 | C16 | H14 | 121.3° | 117.2° |
| N1 | C5 | N2 | C9 | 179.0° | 180.0° |
| N1 | C5 | N2 | C6 | 178.3° | 180.0° |
| N1 | C5 | C9 | C8 | 178.0° | 179.8° |
| N1 | C5 | C9 | C10 | 2.6° | 0.0° |
| C5 | N1 | C16 | C2 | 175.3° | 124.6° |
| C5 | N1 | C4 | H4 | 91.1° | 27.0° |
| C5 | N1 | C4 | H5 | 31.9° | 95.1° |
| C5 | N1 | C16 | H13 | 65.6° | 116.0° |
| C5 | N1 | C16 | H14 | 56.2° | 5.1° |
| C5 | N2 | C6 | C7 | 0.1° | 0.3° |
| N2 | C5 | C9 | C8 | 0.9° | 0.2° |
| N2 | C5 | C9 | C10 | 178.5° | 180.0° |
| N2 | C5 | N1 | C16 | 29.7° | 103.1° |
| C5 | N2 | C6 | H6 | 179.9° | 180.0° |
| N2 | C6 | C7 | H6 | 180.0° | 179.7° |
| N2 | C6 | C7 | C8 | 0.6° | 0.3° |
| C6 | N2 | C5 | C9 | 0.6° | 0.1° |
| N2 | C6 | C7 | H7 | 179.4° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C5 | 0.4° | 0.2° |
| C7 | C8 | C9 | C10 | 179.1° | 180.0° |
| C8 | C7 | C6 | H6 | 179.4° | 180.0° |
| C8 | C9 | C5 | C10 | 179.4° | 179.8° |
| C8 | C9 | C10 | C11 | 116.8° | 113.7° |
| C8 | C9 | C10 | C15 | 61.2° | 66.6° |
| C9 | C8 | C7 | H7 | 179.7° | 179.7° |
| C5 | C9 | C10 | C11 | 62.6° | 66.5° |
| C5 | C9 | C10 | C15 | 119.4° | 113.2° |
| C9 | C5 | N1 | C16 | 151.4° | 76.9° |
| C5 | C9 | C8 | H8 | 179.6° | 179.7° |
| C9 | C10 | C11 | C15 | 178.1° | 179.7° |
| C9 | C10 | C11 | CL | 2.9° | 0.1° |
| C9 | C10 | C11 | C12 | 177.5° | 180.0° |
| C9 | C10 | C15 | C14 | 177.7° | 180.0° |
| C10 | C9 | C8 | H8 | 0.9° | 0.0° |
| C9 | C10 | C15 | H12 | 2.3° | 0.0° |
| C10 | C11 | CL | C12 | 179.6° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C15 | C14 | 0.5° | 0.3° |
| C10 | C11 | C12 | H9 | 179.7° | 179.7° |
| C11 | C10 | C15 | H12 | 179.5° | 179.7° |
| CL | C11 | C12 | C13 | 179.3° | 180.0° |
| CL | C11 | C10 | C15 | 179.1° | 179.8° |
| CL | C11 | C12 | H9 | 0.7° | 0.2° |
| C11 | C12 | C13 | H9 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.0° | 0.3° |
| C12 | C11 | C10 | C15 | 0.5° | 0.3° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | H10 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C12 | C13 | C14 | H11 | 180.0° | 179.7° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.2° | 0.0° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | H12 | 179.8° | 180.0° |
| C14 | C15 | C10 | H12 | 180.0° | 180.0° |
| C15 | C14 | C13 | H10 | 180.0° | 180.0° |
| C10 | C15 | C14 | H11 | 179.8° | 180.0° |
| N1 | C16 | C2 | H13 | 119.1° | 119.5° |
| N1 | C16 | C2 | H14 | 119.1° | 119.4° |
| C16 | N1 | C4 | H4 | 91.5° | 95.3° |
| C16 | N1 | C4 | H5 | 145.5° | 142.5° |
| N1 | C16 | C2 | H | 92.3° | 98.2° |
| N1 | C16 | H13 | H14 | 122.6° | 121.1° |
| C16 | C2 | C3 | C17 | 162.4° | 153.5° |
| C16 | C2 | C3 | N3 | 74.8° | 81.4° |
| C2 | C16 | H13 | H14 | 122.6° | 121.0° |
| C3 | C17 | C18 | C22 | 179.5° | 179.9° |
| C3 | C17 | C18 | C19 | 178.9° | 180.0° |
| C3 | C17 | C22 | C21 | 179.0° | 180.0° |
| C3 | C17 | C22 | F1 | 1.3° | 0.1° |
| C17 | C3 | N3 | C23 | 92.2° | 72.6° |
| C17 | C3 | C4 | H4 | 43.8° | 36.6° |
| C17 | C3 | C4 | H5 | 79.2° | 85.5° |
| C17 | C3 | C2 | H | 46.4° | 35.5° |
| C3 | C17 | C18 | H15 | 1.1° | 0.0° |
| C17 | C3 | N3 | H18 | 87.8° | 107.5° |
| C17 | C18 | C19 | H15 | 180.0° | 179.9° |
| C17 | C18 | C19 | F | 179.8° | 179.7° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C22 | C21 | 0.5° | 0.1° |
| C18 | C17 | C22 | F1 | 179.2° | 179.9° |
| C18 | C17 | C3 | N3 | 0.3° | 0.5° |
| C18 | C19 | F | C20 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 0.2° | 0.1° |
| C19 | C18 | C17 | C22 | 0.5° | 0.0° |
| C18 | C19 | C20 | H16 | 179.8° | 179.9° |
| F | C19 | C20 | C21 | 179.8° | 179.8° |
| F | C19 | C20 | H16 | 0.2° | 0.4° |
| F | C19 | C18 | H15 | 0.2° | 0.2° |
| C19 | C20 | C21 | H16 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 0.3° | 0.2° |
| C19 | C20 | C21 | H17 | 179.8° | 179.9° |
| C20 | C19 | C18 | H15 | 179.8° | 179.9° |
| C20 | C21 | C22 | H17 | 180.0° | 179.9° |
| C20 | C21 | C22 | C17 | 0.1° | 0.2° |
| C20 | C21 | C22 | F1 | 179.6° | 180.0° |
| C21 | C22 | C17 | F1 | 179.7° | 179.8° |
| C22 | C21 | C20 | H16 | 179.7° | 180.0° |
| C22 | C17 | C3 | N3 | 179.7° | 179.5° |
| C17 | C22 | C21 | H17 | 179.9° | 179.9° |
| C22 | C17 | C18 | H15 | 179.4° | 179.9° |
| F1 | C22 | C21 | H17 | 0.4° | 0.1° |
| C3 | N3 | C23 | H18 | 180.0° | 179.9° |
| C3 | N3 | C23 | N | 1.7° | 41.1° |
| C3 | N3 | C23 | N4 | 173.7° | 138.8° |
| N3 | C3 | C4 | H4 | 170.1° | 160.8° |
| N3 | C3 | C4 | H5 | 47.1° | 38.7° |
| N3 | C3 | C2 | H | 169.2° | 160.6° |
| N3 | C23 | N | N4 | 175.8° | 179.9° |
| N3 | C23 | N4 | H19 | 175.5° | 180.0° |
| C23 | N | C1 | H3 | 1.2° | 0.0° |
| C23 | N | C1 | H2 | 121.2° | 120.0° |
| C23 | N | C1 | H1 | 118.8° | 120.0° |
| N | C23 | N3 | H18 | 178.3° | 138.7° |
| N | C23 | N4 | H19 | 0.0° | 0.1° |
| N4 | C23 | N3 | H18 | 6.3° | 41.3° |
| H11 | C14 | C13 | H10 | 0.0° | 0.1° |
| H11 | C14 | C15 | H12 | 0.2° | 0.1° |
| H10 | C13 | C12 | H9 | 0.0° | 0.3° |
| H8 | C8 | C7 | H7 | 0.3° | 0.3° |
| H6 | C6 | C7 | H7 | 0.6° | 0.3° |
| H16 | C20 | C21 | H17 | 0.3° | 0.1° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H | C2 | C16 | H13 | 26.7° | 142.4° |
| H | C2 | C16 | H14 | 148.6° | 21.3° |
