A1CTB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C3 | sing | 1.38Å | 1.34Å | |
| C3 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | N4 | sing | 1.38Å | 1.34Å | |
| C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | sing | 1.43Å | 1.45Å | |
| C6 | C7 | trip | 1.17Å | 1.20Å | |
| C7 | C8 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | C10 | sing | 1.51Å | 1.54Å | |
| F1 | C15 | sing | 1.35Å | 1.36Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| O2 | C21 | sing | 1.37Å | 1.38Å | |
| O2 | C22 | sing | 1.44Å | 1.44Å | |
| C21 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.49Å | |
| C12 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | O3 | sing | 1.45Å | 1.44Å | |
| C13 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.35Å | Aromatic |
| C20 | O3 | sing | 1.37Å | 1.38Å | |
| C16 | O1 | sing | 1.36Å | 1.33Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | F2 | sing | 1.35Å | 1.36Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C3 | N3 | 116.4° | 119.0° |
| N2 | C3 | N1 | 116.1° | 119.0° |
| C3 | N2 | H7 | 109.5° | 120.0° |
| C3 | N2 | H8 | 109.5° | 120.1° |
| N3 | C3 | N1 | 127.6° | 122.0° |
| C3 | N3 | C4 | 115.9° | 120.8° |
| C3 | N1 | C2 | 116.2° | 121.1° |
| N3 | C4 | N4 | 117.6° | 120.6° |
| N3 | C4 | C5 | 121.2° | 118.8° |
| N1 | C2 | C5 | 121.3° | 119.1° |
| N1 | C2 | C1 | 114.1° | 120.4° |
| N4 | C4 | C5 | 120.8° | 120.6° |
| C4 | N4 | H12 | 109.5° | 120.0° |
| C4 | N4 | H13 | 109.4° | 120.0° |
| C4 | C5 | C2 | 117.6° | 118.2° |
| C4 | C5 | C6 | 118.4° | 120.9° |
| C5 | C2 | C1 | 123.6° | 120.5° |
| C2 | C5 | C6 | 123.8° | 120.9° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C5 | C6 | C7 | 176.5° | 180.0° |
| C6 | C7 | C8 | 175.5° | 180.0° |
| C7 | C8 | C9 | 109.5° | 109.5° |
| C7 | C8 | C10 | 117.6° | 109.5° |
| C7 | C8 | H3 | 106.2° | 109.5° |
| C9 | C8 | C10 | 111.3° | 109.5° |
| C9 | C8 | H3 | 105.8° | 109.5° |
| C8 | C9 | H4 | 109.5° | 109.5° |
| C8 | C9 | H5 | 109.5° | 109.5° |
| C8 | C9 | H6 | 109.5° | 109.5° |
| C8 | C10 | C11 | 118.3° | 119.9° |
| C8 | C10 | C21 | 128.6° | 119.9° |
| C10 | C8 | H3 | 105.6° | 109.4° |
| F1 | C15 | C14 | 119.3° | 120.0° |
| F1 | C15 | C16 | 118.6° | 120.0° |
| C11 | C10 | C21 | 113.1° | 120.2° |
| C10 | C11 | C12 | 124.1° | 120.0° |
| C10 | C11 | H2 | 118.0° | 120.0° |
| C10 | C21 | O2 | 126.7° | 131.4° |
| C10 | C21 | C20 | 123.5° | 120.0° |
| C11 | C12 | C13 | 121.7° | 120.1° |
| C11 | C12 | C19 | 119.8° | 119.9° |
| C12 | C11 | H2 | 117.9° | 120.0° |
| C15 | C14 | C13 | 120.8° | 119.9° |
| C14 | C15 | C16 | 122.0° | 120.0° |
| C15 | C14 | H1 | 119.6° | 120.0° |
| C14 | C13 | C12 | 119.5° | 120.0° |
| C14 | C13 | C18 | 117.4° | 119.9° |
| C13 | C14 | H1 | 119.6° | 120.0° |
| C21 | O2 | C22 | 104.3° | 105.5° |
| O2 | C21 | C20 | 109.8° | 108.6° |
| O2 | C22 | O3 | 109.2° | 103.5° |
| O2 | C22 | H17 | 109.5° | 110.6° |
| O2 | C22 | H18 | 109.5° | 110.6° |
| C21 | C20 | C19 | 122.8° | 120.0° |
| C21 | C20 | O3 | 110.8° | 108.6° |
| C15 | C16 | O1 | 124.8° | 119.9° |
| C15 | C16 | C17 | 117.0° | 120.1° |
| C13 | C12 | C19 | 118.3° | 120.1° |
| C12 | C13 | C18 | 123.0° | 120.1° |
| C12 | C19 | C20 | 116.4° | 119.9° |
| C12 | C19 | H16 | 121.8° | 120.0° |
| C22 | O3 | C20 | 104.1° | 105.3° |
| O3 | C22 | H17 | 109.5° | 110.1° |
| O3 | C22 | H18 | 109.5° | 111.2° |
| C13 | C18 | C17 | 120.0° | 119.9° |
| C13 | C18 | H15 | 120.0° | 120.0° |
| C19 | C20 | O3 | 126.3° | 131.4° |
| C20 | C19 | H16 | 121.8° | 120.0° |
| O1 | C16 | C17 | 118.2° | 120.0° |
| C16 | O1 | H14 | 109.5° | 114.0° |
| C16 | C17 | C18 | 122.7° | 120.1° |
| C16 | C17 | F2 | 116.3° | 120.0° |
| C18 | C17 | F2 | 120.9° | 119.9° |
| C17 | C18 | H15 | 120.0° | 120.1° |
| H4 | C9 | H5 | 109.4° | 109.4° |
| H4 | C9 | H6 | 109.5° | 109.4° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H7 | N2 | H8 | 109.4° | 120.0° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.4° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H12 | N4 | H13 | 109.5° | 120.0° |
| H17 | C22 | H18 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | N3 | N1 | 179.3° | 180.0° |
| N2 | C3 | N3 | C4 | 177.1° | 180.0° |
| N2 | C3 | N1 | C2 | 179.0° | 179.7° |
| C3 | N2 | H7 | H8 | 120.0° | 180.0° |
| N3 | C3 | N1 | C2 | 1.7° | 0.3° |
| C3 | N3 | C4 | N4 | 177.7° | 180.0° |
| C3 | N3 | C4 | C5 | 4.9° | 0.3° |
| N3 | C3 | N2 | H7 | 0.0° | 0.0° |
| N3 | C3 | N2 | H8 | 120.0° | 180.0° |
| N1 | C3 | N3 | C4 | 2.2° | 0.0° |
| C3 | N1 | C2 | C5 | 2.9° | 0.3° |
| C3 | N1 | C2 | C1 | 171.9° | 180.0° |
| N1 | C3 | N2 | H7 | 179.4° | 180.0° |
| N1 | C3 | N2 | H8 | 59.4° | 0.0° |
| N3 | C4 | N4 | C5 | 172.9° | 179.7° |
| N3 | C4 | C5 | C2 | 3.8° | 0.3° |
| N3 | C4 | C5 | C6 | 179.1° | 179.7° |
| N3 | C4 | N4 | H12 | 0.0° | 179.7° |
| N3 | C4 | N4 | H13 | 120.0° | 0.4° |
| N1 | C2 | C5 | C4 | 0.3° | 0.0° |
| N1 | C2 | C5 | C1 | 167.9° | 179.7° |
| N1 | C2 | C5 | C6 | 174.8° | 180.0° |
| N1 | C2 | C1 | H9 | 0.0° | 90.0° |
| N1 | C2 | C1 | H10 | 120.0° | 150.0° |
| N1 | C2 | C1 | H11 | 120.0° | 30.0° |
| N4 | C4 | C5 | C2 | 176.4° | 180.0° |
| N4 | C4 | C5 | C6 | 8.2° | 0.0° |
| C4 | N4 | H12 | H13 | 120.0° | 179.9° |
| C4 | C5 | C2 | C6 | 175.1° | 180.0° |
| C4 | C5 | C2 | C1 | 168.2° | 179.7° |
| C4 | C5 | C6 | C7 | 112.7° | 88.0° |
| C5 | C4 | N4 | H12 | 172.9° | 0.1° |
| C5 | C4 | N4 | H13 | 52.9° | 180.0° |
| C2 | C5 | C6 | C7 | 62.3° | 92.1° |
| C5 | C2 | C1 | H9 | 168.7° | 89.7° |
| C5 | C2 | C1 | H10 | 48.7° | 30.3° |
| C5 | C2 | C1 | H11 | 71.3° | 150.3° |
| C1 | C2 | C5 | C6 | 6.9° | 0.3° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C5 | C6 | C7 | C8 | 0.7° | 177.9° |
| C6 | C7 | C8 | C9 | 172.2° | 150.0° |
| C6 | C7 | C8 | C10 | 43.9° | 90.0° |
| C6 | C7 | C8 | H3 | 74.0° | 30.0° |
| C7 | C8 | C9 | C10 | 131.7° | 120.0° |
| C7 | C8 | C9 | H3 | 114.1° | 120.0° |
| C7 | C8 | C10 | H3 | 118.3° | 120.0° |
| C7 | C8 | C10 | C11 | 73.6° | 60.0° |
| C7 | C8 | C10 | C21 | 106.0° | 120.0° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | H5 | 60.0° | 60.0° |
| C7 | C8 | C9 | H6 | 60.0° | 60.0° |
| C9 | C8 | C10 | H3 | 114.3° | 120.0° |
| C9 | C8 | C10 | C11 | 159.0° | 60.0° |
| C9 | C8 | C10 | C21 | 21.5° | 120.0° |
| C8 | C9 | H4 | H5 | 120.0° | 120.0° |
| C8 | C9 | H4 | H6 | 120.0° | 120.0° |
| C8 | C9 | H5 | H6 | 120.0° | 120.0° |
| C8 | C10 | C11 | C21 | 179.6° | 180.0° |
| C8 | C10 | C11 | C12 | 176.9° | 180.0° |
| C8 | C10 | C21 | O2 | 2.2° | 0.0° |
| C8 | C10 | C21 | C20 | 178.4° | 179.5° |
| C8 | C10 | C11 | H2 | 3.1° | 0.3° |
| C10 | C8 | C9 | H4 | 48.3° | 60.0° |
| C10 | C8 | C9 | H5 | 168.3° | 180.0° |
| C10 | C8 | C9 | H6 | 71.7° | 60.0° |
| F1 | C15 | C14 | C16 | 176.7° | 179.9° |
| F1 | C15 | C14 | C13 | 178.0° | 179.9° |
| F1 | C15 | C16 | O1 | 1.8° | 0.0° |
| F1 | C15 | C16 | C17 | 175.7° | 179.9° |
| F1 | C15 | C14 | H1 | 2.0° | 0.4° |
| C10 | C11 | C12 | H2 | 180.0° | 179.7° |
| C11 | C10 | C21 | O2 | 177.3° | 180.0° |
| C11 | C10 | C21 | C20 | 2.0° | 0.5° |
| C10 | C11 | C12 | C13 | 174.8° | 179.7° |
| C10 | C11 | C12 | C19 | 0.8° | 0.3° |
| C11 | C10 | C8 | H3 | 44.7° | 180.0° |
| C21 | C10 | C11 | C12 | 3.5° | 0.0° |
| C10 | C21 | O2 | C20 | 179.4° | 179.5° |
| C10 | C21 | O2 | C22 | 171.2° | 162.7° |
| C10 | C21 | C20 | C19 | 2.3° | 0.8° |
| C10 | C21 | C20 | O3 | 179.0° | 179.6° |
| C21 | C10 | C11 | H2 | 176.5° | 179.7° |
| C21 | C10 | C8 | H3 | 135.8° | 0.0° |
| C11 | C12 | C13 | C14 | 34.0° | 180.0° |
| C11 | C12 | C13 | C19 | 175.7° | 180.0° |
| C11 | C12 | C13 | C18 | 146.9° | 0.1° |
| C11 | C12 | C19 | C20 | 3.5° | 0.0° |
| C11 | C12 | C19 | H16 | 176.5° | 179.9° |
| C15 | C14 | C13 | H1 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 177.9° | 179.9° |
| C15 | C14 | C13 | C18 | 3.0° | 0.0° |
| C14 | C15 | C16 | O1 | 178.5° | 179.9° |
| C14 | C15 | C16 | C17 | 1.1° | 0.0° |
| C13 | C14 | C15 | C16 | 1.3° | 0.0° |
| C14 | C13 | C12 | C18 | 179.0° | 179.9° |
| C14 | C13 | C12 | C19 | 150.3° | 0.0° |
| C14 | C13 | C18 | C17 | 2.5° | 0.1° |
| C14 | C13 | C18 | H15 | 177.5° | 180.0° |
| C21 | O2 | C22 | O3 | 12.9° | 27.8° |
| O2 | C21 | C20 | C19 | 178.2° | 179.6° |
| O2 | C21 | C20 | O3 | 0.5° | 0.0° |
| C21 | O2 | C22 | H17 | 132.9° | 145.8° |
| C21 | O2 | C22 | H18 | 107.0° | 91.4° |
| C22 | O2 | C21 | C20 | 8.2° | 17.8° |
| O2 | C22 | O3 | H17 | 120.0° | 118.3° |
| O2 | C22 | O3 | H18 | 120.0° | 118.8° |
| O2 | C22 | O3 | C20 | 12.6° | 27.7° |
| O2 | C22 | H17 | H18 | 120.1° | 122.9° |
| C21 | C20 | C19 | C12 | 5.1° | 0.5° |
| C21 | C20 | O3 | C22 | 7.5° | 17.7° |
| C21 | C20 | C19 | O3 | 178.5° | 179.5° |
| C21 | C20 | C19 | H16 | 174.9° | 179.4° |
| C15 | C16 | O1 | C17 | 177.4° | 179.9° |
| C15 | C16 | C17 | C18 | 1.7° | 0.1° |
| C15 | C16 | C17 | F2 | 179.9° | 179.9° |
| C16 | C15 | C14 | H1 | 178.7° | 179.7° |
| C15 | C16 | O1 | H14 | 180.0° | 90.0° |
| C13 | C12 | C19 | C20 | 179.3° | 179.9° |
| C12 | C13 | C18 | C17 | 178.5° | 179.9° |
| C12 | C13 | C14 | H1 | 2.1° | 0.2° |
| C13 | C12 | C11 | H2 | 5.2° | 0.0° |
| C12 | C13 | C18 | H15 | 1.5° | 0.1° |
| C13 | C12 | C19 | H16 | 0.7° | 0.0° |
| C19 | C12 | C13 | C18 | 28.7° | 179.9° |
| C12 | C19 | C20 | H16 | 180.0° | 179.9° |
| C12 | C19 | C20 | O3 | 176.4° | 180.0° |
| C19 | C12 | C11 | H2 | 179.2° | 180.0° |
| C22 | O3 | C20 | C19 | 173.9° | 161.9° |
| O3 | C22 | H17 | H18 | 120.1° | 123.3° |
| C13 | C18 | C17 | C16 | 0.1° | 0.1° |
| C13 | C18 | C17 | H15 | 180.0° | 179.9° |
| C13 | C18 | C17 | F2 | 178.2° | 179.9° |
| C18 | C13 | C14 | H1 | 177.0° | 179.7° |
| O3 | C20 | C19 | H16 | 3.6° | 0.1° |
| C20 | O3 | C22 | H17 | 132.6° | 146.0° |
| C20 | O3 | C22 | H18 | 107.3° | 91.0° |
| O1 | C16 | C17 | C18 | 179.3° | 180.0° |
| O1 | C16 | C17 | F2 | 2.3° | 0.0° |
| C16 | C17 | C18 | F2 | 178.3° | 180.0° |
| C17 | C16 | O1 | H14 | 2.6° | 89.9° |
| C16 | C17 | C18 | H15 | 179.9° | 180.0° |
| F2 | C17 | C18 | H15 | 1.8° | 0.0° |
| H3 | C8 | C9 | H4 | 65.9° | 60.0° |
| H3 | C8 | C9 | H5 | 54.1° | 60.0° |
| H3 | C8 | C9 | H6 | 174.1° | 180.0° |
| H4 | C9 | H5 | H6 | 120.0° | 119.9° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
