A1A0R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C10 | sing | 1.54Å | 1.55Å | |
| C17 | C18 | sing | 1.55Å | 1.53Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N5 | sing | 1.47Å | 1.44Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| N5 | C19 | sing | 1.34Å | 1.43Å | |
| N5 | N4 | sing | 1.40Å | 1.33Å | |
| C19 | O1 | doub | 1.21Å | 1.21Å | |
| N4 | C9 | sing | 1.38Å | 1.37Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C20 | sing | 1.47Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | F1 | sing | 1.35Å | 1.30Å | |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.39Å | 1.44Å | Aromatic |
| C7 | N1 | sing | 1.37Å | 1.43Å | Aromatic |
| C7 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 119.7° | 120.0° |
| C15 | C16 | C11 | 121.2° | 120.0° |
| C16 | C15 | H11 | 120.1° | 120.0° |
| C15 | C16 | H12 | 119.4° | 120.0° |
| C15 | C14 | C13 | 119.5° | 120.0° |
| C15 | C14 | H10 | 120.3° | 120.0° |
| C14 | C15 | H11 | 120.1° | 119.9° |
| C16 | C11 | C10 | 118.9° | 120.0° |
| C16 | C11 | C12 | 118.5° | 120.0° |
| C11 | C16 | H12 | 119.4° | 120.0° |
| C10 | C17 | C18 | 101.9° | 101.7° |
| C17 | C10 | C11 | 116.9° | 110.3° |
| C17 | C10 | N5 | 102.6° | 105.5° |
| C10 | C17 | H14 | 111.3° | 110.9° |
| C10 | C17 | H13 | 111.3° | 110.9° |
| C17 | C10 | H1 | 109.1° | 110.2° |
| C17 | C18 | C19 | 101.9° | 104.2° |
| C18 | C17 | H14 | 111.3° | 111.0° |
| C18 | C17 | H13 | 111.3° | 111.0° |
| C17 | C18 | H15 | 111.3° | 110.5° |
| C17 | C18 | H16 | 111.3° | 110.5° |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C13 | C14 | H10 | 120.2° | 120.0° |
| C14 | C13 | H9 | 120.0° | 120.0° |
| C10 | C11 | C12 | 122.5° | 120.0° |
| C11 | C10 | N5 | 107.8° | 110.3° |
| C11 | C10 | H1 | 109.6° | 110.2° |
| C11 | C12 | C13 | 121.0° | 120.0° |
| C11 | C12 | H8 | 119.5° | 120.0° |
| C10 | N5 | C19 | 110.8° | 111.3° |
| C10 | N5 | N4 | 121.3° | 124.4° |
| N5 | C10 | H1 | 110.6° | 110.2° |
| C18 | C19 | N5 | 107.4° | 110.1° |
| C18 | C19 | O1 | 126.0° | 124.9° |
| C19 | C18 | H15 | 111.4° | 110.5° |
| C19 | C18 | H16 | 111.3° | 110.5° |
| C13 | C12 | H8 | 119.5° | 119.9° |
| C12 | C13 | H9 | 120.0° | 120.0° |
| C19 | N5 | N4 | 127.8° | 124.4° |
| N5 | C19 | O1 | 126.5° | 124.9° |
| N5 | N4 | C9 | 128.7° | 120.0° |
| N5 | N4 | H7 | 104.5° | 120.0° |
| N4 | C9 | C20 | 118.8° | 120.7° |
| N4 | C9 | N3 | 118.2° | 120.8° |
| C9 | N4 | H7 | 104.5° | 120.1° |
| C2 | C3 | C4 | 121.4° | 119.8° |
| C3 | C2 | C1 | 121.3° | 120.2° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| C3 | C2 | H2 | 119.3° | 119.9° |
| C3 | C4 | C20 | 135.9° | 133.7° |
| C3 | C4 | C5 | 115.1° | 120.1° |
| C4 | C3 | H3 | 119.3° | 120.1° |
| C2 | C1 | F1 | 121.4° | 119.7° |
| C2 | C1 | C6 | 119.9° | 120.5° |
| C1 | C2 | H2 | 119.4° | 119.9° |
| C20 | C9 | N3 | 123.0° | 118.4° |
| C9 | C20 | C4 | 141.8° | 134.6° |
| C9 | C20 | C7 | 111.9° | 118.8° |
| C9 | N3 | C8 | 117.4° | 120.9° |
| C20 | C4 | C5 | 109.0° | 106.2° |
| C4 | C20 | C7 | 106.3° | 106.6° |
| C4 | C5 | C6 | 127.0° | 119.4° |
| C4 | C5 | N1 | 109.2° | 108.3° |
| F1 | C1 | C6 | 118.7° | 119.8° |
| C1 | C6 | C5 | 115.3° | 120.0° |
| C1 | C6 | H4 | 122.4° | 120.0° |
| C20 | C7 | N1 | 111.9° | 108.4° |
| C20 | C7 | N2 | 129.4° | 118.4° |
| N3 | C8 | N2 | 126.3° | 122.6° |
| N3 | C8 | H6 | 116.8° | 118.6° |
| C6 | C5 | N1 | 123.8° | 132.3° |
| C5 | C6 | H4 | 122.3° | 120.0° |
| C5 | N1 | C7 | 103.6° | 110.4° |
| C5 | N1 | H5 | 128.2° | 124.8° |
| N1 | C7 | N2 | 118.7° | 133.2° |
| C7 | N1 | H5 | 128.2° | 124.8° |
| C7 | N2 | C8 | 112.0° | 120.9° |
| N2 | C8 | H6 | 116.8° | 118.8° |
| H14 | C17 | H13 | 109.5° | 110.9° |
| H15 | C18 | H16 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H11 | 180.0° | 179.7° |
| C15 | C16 | C11 | H12 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 2.0° | 0.3° |
| C15 | C16 | C11 | C10 | 178.8° | 180.0° |
| C15 | C16 | C11 | C12 | 2.1° | 0.0° |
| C16 | C15 | C14 | H10 | 178.0° | 179.8° |
| C14 | C15 | C16 | C11 | 2.0° | 0.3° |
| C15 | C14 | C13 | H10 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 2.1° | 0.0° |
| C15 | C14 | C13 | H9 | 177.9° | 180.0° |
| C14 | C15 | C16 | H12 | 178.0° | 180.0° |
| C16 | C11 | C10 | C17 | 140.7° | 80.0° |
| C16 | C11 | C10 | C12 | 176.6° | 180.0° |
| C16 | C11 | C10 | N5 | 104.5° | 36.1° |
| C16 | C11 | C12 | C13 | 2.2° | 0.2° |
| C16 | C11 | C12 | H8 | 177.8° | 180.0° |
| C16 | C11 | C10 | H1 | 16.0° | 158.0° |
| C11 | C16 | C15 | H11 | 178.0° | 180.0° |
| C10 | C17 | C18 | H14 | 118.8° | 118.1° |
| C10 | C17 | C18 | H13 | 118.8° | 118.1° |
| C17 | C10 | C11 | N5 | 114.8° | 116.1° |
| C17 | C10 | C11 | H1 | 124.8° | 122.0° |
| C17 | C10 | C11 | C12 | 42.7° | 100.0° |
| C17 | C10 | N5 | H1 | 116.2° | 119.0° |
| C10 | C17 | C18 | C19 | 36.7° | 24.8° |
| C17 | C10 | N5 | C19 | 23.3° | 17.0° |
| C17 | C10 | N5 | N4 | 154.8° | 163.0° |
| C10 | C17 | H14 | H13 | 123.5° | 123.8° |
| C10 | C17 | C18 | H15 | 82.1° | 93.9° |
| C10 | C17 | C18 | H16 | 155.4° | 143.5° |
| C18 | C17 | C10 | C11 | 154.7° | 144.5° |
| C18 | C17 | C10 | N5 | 37.0° | 25.4° |
| C17 | C18 | C19 | H15 | 118.8° | 118.7° |
| C17 | C18 | C19 | H16 | 118.8° | 118.6° |
| C17 | C18 | C19 | N5 | 23.8° | 16.3° |
| C17 | C18 | C19 | O1 | 155.8° | 163.8° |
| C18 | C17 | H14 | H13 | 123.5° | 123.9° |
| C18 | C17 | C10 | H1 | 80.3° | 93.6° |
| C17 | C18 | H15 | H16 | 123.5° | 122.6° |
| C14 | C13 | C12 | C11 | 2.2° | 0.2° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | H8 | 177.8° | 180.0° |
| C13 | C14 | C15 | H11 | 178.1° | 180.0° |
| C11 | C10 | N5 | H1 | 119.9° | 122.0° |
| C10 | C11 | C12 | C13 | 178.8° | 179.8° |
| C11 | C10 | N5 | C19 | 147.2° | 136.0° |
| C11 | C10 | N5 | N4 | 30.9° | 44.0° |
| C10 | C11 | C12 | H8 | 1.2° | 0.0° |
| C11 | C10 | C17 | H14 | 86.6° | 97.4° |
| C11 | C10 | C17 | H13 | 35.9° | 26.3° |
| C10 | C11 | C16 | H12 | 1.2° | 0.3° |
| C12 | C11 | C10 | N5 | 72.0° | 143.9° |
| C11 | C12 | C13 | H8 | 180.0° | 179.8° |
| C12 | C11 | C10 | H1 | 167.5° | 22.0° |
| C11 | C12 | C13 | H9 | 177.8° | 179.7° |
| C12 | C11 | C16 | H12 | 177.9° | 179.7° |
| C10 | N5 | C19 | C18 | 0.1° | 0.3° |
| C10 | N5 | C19 | N4 | 178.0° | 180.0° |
| C10 | N5 | C19 | O1 | 179.5° | 179.5° |
| C10 | N5 | N4 | C9 | 138.4° | 105.0° |
| N5 | C10 | C17 | H14 | 155.8° | 143.5° |
| N5 | C10 | C17 | H13 | 81.8° | 92.7° |
| C10 | N5 | N4 | H7 | 15.9° | 75.0° |
| C18 | C19 | N5 | O1 | 179.6° | 179.9° |
| C18 | C19 | N5 | N4 | 178.1° | 179.6° |
| C19 | C18 | C17 | H14 | 155.4° | 142.9° |
| C19 | C18 | C17 | H13 | 82.1° | 93.3° |
| C19 | C18 | H15 | H16 | 123.5° | 122.6° |
| C12 | C13 | C14 | H10 | 177.9° | 180.0° |
| C19 | N5 | N4 | C9 | 39.4° | 75.0° |
| C19 | N5 | C10 | H1 | 92.9° | 102.0° |
| N5 | C19 | C18 | H15 | 94.9° | 102.4° |
| N5 | C19 | C18 | H16 | 142.6° | 134.9° |
| C19 | N5 | N4 | H7 | 161.9° | 104.9° |
| N4 | N5 | C19 | O1 | 1.5° | 0.5° |
| N5 | N4 | C9 | H7 | 122.5° | 179.9° |
| N5 | N4 | C9 | C20 | 164.8° | 180.0° |
| N5 | N4 | C9 | N3 | 14.1° | 0.0° |
| N4 | N5 | C10 | H1 | 89.0° | 78.0° |
| O1 | C19 | C18 | H15 | 85.4° | 77.5° |
| O1 | C19 | C18 | H16 | 37.0° | 45.2° |
| N4 | C9 | C20 | N3 | 178.8° | 180.0° |
| N4 | C9 | C20 | C4 | 1.0° | 0.1° |
| N4 | C9 | C20 | C7 | 179.1° | 180.0° |
| N4 | C9 | N3 | C8 | 179.1° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C2 | C3 | C4 | C20 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C1 | F1 | 179.8° | 179.8° |
| C3 | C2 | C1 | C6 | 0.6° | 0.2° |
| C4 | C3 | C2 | C1 | 0.5° | 0.2° |
| C3 | C4 | C20 | C9 | 0.1° | 0.0° |
| C3 | C4 | C20 | C5 | 179.8° | 179.9° |
| C3 | C4 | C20 | C7 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | N1 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| C2 | C1 | F1 | C6 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C1 | C2 | C3 | H3 | 179.5° | 179.8° |
| C2 | C1 | C6 | H4 | 179.8° | 179.9° |
| C9 | C20 | C4 | C7 | 180.0° | 179.9° |
| C9 | C20 | C4 | C5 | 179.8° | 179.9° |
| C20 | C9 | N3 | C8 | 0.3° | 0.1° |
| C9 | C20 | C7 | N1 | 179.9° | 180.0° |
| C9 | C20 | C7 | N2 | 0.0° | 0.0° |
| C20 | C9 | N4 | H7 | 72.7° | 0.1° |
| N3 | C9 | C20 | C4 | 179.8° | 179.9° |
| N3 | C9 | C20 | C7 | 0.3° | 0.0° |
| C9 | N3 | C8 | N2 | 0.0° | 0.1° |
| C9 | N3 | C8 | H6 | 180.0° | 180.0° |
| N3 | C9 | N4 | H7 | 108.4° | 179.9° |
| C20 | C4 | C5 | C6 | 179.9° | 179.9° |
| C20 | C4 | C5 | N1 | 0.1° | 0.1° |
| C4 | C20 | C7 | N1 | 0.1° | 0.1° |
| C4 | C20 | C7 | N2 | 180.0° | 180.0° |
| C20 | C4 | C3 | H3 | 0.4° | 0.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C5 | C4 | C20 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | N1 | 179.7° | 180.0° |
| C4 | C5 | N1 | C7 | 0.1° | 0.0° |
| C5 | C4 | C3 | H3 | 179.9° | 179.9° |
| C4 | C5 | C6 | H4 | 179.8° | 180.0° |
| C4 | C5 | N1 | H5 | 179.9° | 179.9° |
| F1 | C1 | C6 | C5 | 179.8° | 180.0° |
| F1 | C1 | C6 | H4 | 0.2° | 0.1° |
| F1 | C1 | C2 | H2 | 0.2° | 0.1° |
| C1 | C6 | C5 | H4 | 180.0° | 179.9° |
| C1 | C6 | C5 | N1 | 179.9° | 179.9° |
| C6 | C1 | C2 | H2 | 179.4° | 180.0° |
| C20 | C7 | N1 | C5 | 0.0° | 0.0° |
| C20 | C7 | N1 | N2 | 179.9° | 179.9° |
| C20 | C7 | N2 | C8 | 0.2° | 0.0° |
| C20 | C7 | N1 | H5 | 180.0° | 180.0° |
| N3 | C8 | N2 | C7 | 0.2° | 0.1° |
| N3 | C8 | N2 | H6 | 180.0° | 179.9° |
| C6 | C5 | N1 | C7 | 179.9° | 180.0° |
| C6 | C5 | N1 | H5 | 0.1° | 0.0° |
| C5 | N1 | C7 | H5 | 180.0° | 180.0° |
| C5 | N1 | C7 | N2 | 179.9° | 180.0° |
| N1 | C5 | C6 | H4 | 0.0° | 0.0° |
| N1 | C7 | N2 | C8 | 179.9° | 179.9° |
| C7 | N2 | C8 | H6 | 179.9° | 179.9° |
| N2 | C7 | N1 | H5 | 0.1° | 0.0° |
| H3 | C3 | C2 | H2 | 0.5° | 0.1° |
| H8 | C12 | C13 | H9 | 2.2° | 0.1° |
| H10 | C14 | C13 | H9 | 2.1° | 0.0° |
| H10 | C14 | C15 | H11 | 2.0° | 0.1° |
| H14 | C17 | C10 | H1 | 38.5° | 24.5° |
| H14 | C17 | C18 | H15 | 36.6° | 24.2° |
| H14 | C17 | C18 | H16 | 85.8° | 98.4° |
| H13 | C17 | C10 | H1 | 160.9° | 148.3° |
| H13 | C17 | C18 | H15 | 159.1° | 148.0° |
| H13 | C17 | C18 | H16 | 36.6° | 25.4° |
| H11 | C15 | C16 | H12 | 2.0° | 0.3° |
