A1A0Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 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 | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | N5 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| N5 | C19 | sing | 1.34Å | 1.41Å | |
| N5 | N4 | sing | 1.40Å | 1.33Å | |
| C19 | O1 | doub | 1.21Å | 1.21Å | |
| N4 | C9 | sing | 1.38Å | 1.36Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C9 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C20 | sing | 1.47Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| N3 | C8 | sing | 1.32Å | 1.35Å | Aromatic |
| C20 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | F1 | sing | 1.35Å | 1.31Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.39Å | 1.45Å | Aromatic |
| C8 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | N1 | sing | 1.37Å | 1.43Å | Aromatic |
| C7 | N2 | sing | 1.33Å | 1.37Å | 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 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | 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) |
| C13 | C14 | C15 | 119.1° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C13 | C14 | H10 | 120.5° | 120.0° |
| C14 | C13 | H9 | 119.9° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C15 | C14 | H10 | 120.5° | 120.0° |
| C14 | C15 | H11 | 120.1° | 120.0° |
| C13 | C12 | C11 | 121.8° | 120.0° |
| C13 | C12 | H8 | 119.1° | 120.1° |
| C12 | C13 | H9 | 119.9° | 120.0° |
| C15 | C16 | C11 | 122.0° | 120.0° |
| C16 | C15 | H11 | 120.0° | 120.1° |
| C15 | C16 | H12 | 119.0° | 119.9° |
| C12 | C11 | C16 | 117.0° | 120.0° |
| C12 | C11 | C10 | 123.5° | 120.0° |
| C11 | C12 | H8 | 119.1° | 120.0° |
| C16 | C11 | C10 | 119.5° | 120.0° |
| C11 | C16 | H12 | 119.0° | 120.1° |
| C10 | C17 | C18 | 104.9° | 101.8° |
| C17 | C10 | C11 | 118.3° | 110.2° |
| C17 | C10 | N5 | 102.6° | 105.5° |
| C10 | C17 | H14 | 110.6° | 111.0° |
| C10 | C17 | H13 | 110.6° | 111.0° |
| C17 | C10 | H1 | 107.6° | 110.2° |
| C17 | C18 | C19 | 103.7° | 104.2° |
| C18 | C17 | H14 | 110.6° | 111.0° |
| C18 | C17 | H13 | 110.6° | 110.9° |
| C17 | C18 | H16 | 110.9° | 110.5° |
| C17 | C18 | H15 | 110.9° | 110.5° |
| C11 | C10 | N5 | 111.2° | 110.3° |
| C11 | C10 | H1 | 108.1° | 110.3° |
| C10 | N5 | C19 | 111.9° | 111.3° |
| C10 | N5 | N4 | 122.8° | 124.4° |
| N5 | C10 | H1 | 108.7° | 110.3° |
| C18 | C19 | N5 | 108.5° | 110.1° |
| C18 | C19 | O1 | 125.8° | 125.0° |
| C19 | C18 | H16 | 110.9° | 110.5° |
| C19 | C18 | H15 | 110.9° | 110.4° |
| C19 | N5 | N4 | 125.2° | 124.3° |
| N5 | C19 | O1 | 125.7° | 124.9° |
| N5 | N4 | C9 | 128.0° | 120.0° |
| N5 | N4 | H7 | 104.7° | 120.0° |
| N4 | C9 | N3 | 116.3° | 120.8° |
| N4 | C9 | C20 | 120.3° | 120.7° |
| C9 | N4 | H7 | 104.6° | 120.0° |
| C2 | C3 | C4 | 121.7° | 119.9° |
| C3 | C2 | C1 | 121.1° | 120.2° |
| C2 | C3 | H3 | 119.2° | 120.1° |
| C3 | C2 | H2 | 119.5° | 119.9° |
| C3 | C4 | C20 | 136.7° | 133.8° |
| C3 | C4 | C5 | 114.4° | 120.0° |
| C4 | C3 | H3 | 119.1° | 120.0° |
| C2 | C1 | F1 | 120.7° | 119.7° |
| C2 | C1 | C6 | 121.0° | 120.5° |
| C1 | C2 | H2 | 119.4° | 119.9° |
| N3 | C9 | C20 | 123.3° | 118.5° |
| C9 | N3 | C8 | 117.6° | 120.9° |
| C9 | C20 | C4 | 141.5° | 134.6° |
| C9 | C20 | C7 | 111.6° | 118.8° |
| C20 | C4 | C5 | 108.8° | 106.3° |
| C4 | C20 | C7 | 106.9° | 106.6° |
| C4 | C5 | C6 | 127.5° | 119.4° |
| C4 | C5 | N1 | 109.4° | 108.3° |
| N3 | C8 | N2 | 127.2° | 122.6° |
| N3 | C8 | H6 | 116.4° | 118.7° |
| C20 | C7 | N1 | 111.6° | 108.5° |
| C20 | C7 | N2 | 130.4° | 118.4° |
| F1 | C1 | C6 | 118.3° | 119.8° |
| C1 | C6 | C5 | 114.2° | 120.1° |
| C1 | C6 | H4 | 122.9° | 120.0° |
| C6 | C5 | N1 | 123.1° | 132.4° |
| C5 | C6 | H4 | 122.9° | 119.9° |
| C5 | N1 | C7 | 103.2° | 110.4° |
| C5 | N1 | H5 | 128.4° | 124.8° |
| C8 | N2 | C7 | 109.9° | 120.8° |
| N2 | C8 | H6 | 116.4° | 118.7° |
| N1 | C7 | N2 | 117.9° | 133.1° |
| C7 | N1 | H5 | 128.4° | 124.8° |
| H14 | C17 | H13 | 109.5° | 110.9° |
| H16 | C18 | H15 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H10 | 180.0° | 179.5° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.8° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | H8 | 179.8° | 179.7° |
| C13 | C14 | C15 | H11 | 179.9° | 180.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.5° |
| C14 | C15 | C16 | H11 | 180.0° | 179.3° |
| C14 | C15 | C16 | C11 | 0.5° | 0.5° |
| C15 | C14 | C13 | H9 | 180.0° | 179.5° |
| C14 | C15 | C16 | H12 | 179.5° | 180.0° |
| C13 | C12 | C11 | H8 | 180.0° | 179.7° |
| C13 | C12 | C11 | C16 | 0.5° | 0.2° |
| C13 | C12 | C11 | C10 | 179.1° | 179.7° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C15 | C16 | C11 | C12 | 0.7° | 0.0° |
| C15 | C16 | C11 | H12 | 180.0° | 179.5° |
| C15 | C16 | C11 | C10 | 179.3° | 180.0° |
| C16 | C15 | C14 | H10 | 179.9° | 179.7° |
| C12 | C11 | C16 | C10 | 178.6° | 179.9° |
| C12 | C11 | C10 | C17 | 80.4° | 106.0° |
| C12 | C11 | C10 | N5 | 37.9° | 137.9° |
| C12 | C11 | C10 | H1 | 157.1° | 15.9° |
| C11 | C12 | C13 | H9 | 179.8° | 180.0° |
| C12 | C11 | C16 | H12 | 179.3° | 179.5° |
| C16 | C11 | C10 | C17 | 101.0° | 74.0° |
| C16 | C11 | C10 | N5 | 140.6° | 42.1° |
| C16 | C11 | C12 | H8 | 179.5° | 180.0° |
| C16 | C11 | C10 | H1 | 21.4° | 164.0° |
| C11 | C16 | C15 | H11 | 179.5° | 179.8° |
| C10 | C17 | C18 | H14 | 119.3° | 118.1° |
| C10 | C17 | C18 | H13 | 119.3° | 118.1° |
| C17 | C10 | C11 | N5 | 118.3° | 116.1° |
| C17 | C10 | C11 | H1 | 122.5° | 121.9° |
| C17 | C10 | N5 | H1 | 113.8° | 119.0° |
| C10 | C17 | C18 | C19 | 27.4° | 24.8° |
| C17 | C10 | N5 | C19 | 18.5° | 17.0° |
| C17 | C10 | N5 | N4 | 164.6° | 163.0° |
| C10 | C17 | H14 | H13 | 122.1° | 123.9° |
| C10 | C17 | C18 | H16 | 146.5° | 143.5° |
| C10 | C17 | C18 | H15 | 91.7° | 93.8° |
| C18 | C17 | C10 | C11 | 150.7° | 144.4° |
| C18 | C17 | C10 | N5 | 28.0° | 25.4° |
| C17 | C18 | C19 | H16 | 119.1° | 118.7° |
| C17 | C18 | C19 | H15 | 119.0° | 118.7° |
| C17 | C18 | C19 | N5 | 16.7° | 16.2° |
| C17 | C18 | C19 | O1 | 162.7° | 163.7° |
| C18 | C17 | H14 | H13 | 122.1° | 123.7° |
| C18 | C17 | C10 | H1 | 86.6° | 93.6° |
| C17 | C18 | H16 | H15 | 122.7° | 122.7° |
| C11 | C10 | N5 | H1 | 118.8° | 122.0° |
| C11 | C10 | N5 | C19 | 145.9° | 136.0° |
| C11 | C10 | N5 | N4 | 37.2° | 43.9° |
| C10 | C11 | C12 | H8 | 0.9° | 0.0° |
| C11 | C10 | C17 | H14 | 31.5° | 26.3° |
| C11 | C10 | C17 | H13 | 90.0° | 97.5° |
| C10 | C11 | C16 | H12 | 0.7° | 0.6° |
| C10 | N5 | C19 | C18 | 1.4° | 0.4° |
| C10 | N5 | C19 | N4 | 176.9° | 180.0° |
| C10 | N5 | C19 | O1 | 179.2° | 179.7° |
| C10 | N5 | N4 | C9 | 109.8° | 75.7° |
| N5 | C10 | C17 | H14 | 91.3° | 92.7° |
| N5 | C10 | C17 | H13 | 147.3° | 143.5° |
| C10 | N5 | N4 | H7 | 12.6° | 104.4° |
| C18 | C19 | N5 | O1 | 179.4° | 179.9° |
| C18 | C19 | N5 | N4 | 178.3° | 179.6° |
| C19 | C18 | C17 | H14 | 91.9° | 93.4° |
| C19 | C18 | C17 | H13 | 146.7° | 142.9° |
| C19 | C18 | H16 | H15 | 122.7° | 122.6° |
| C19 | N5 | N4 | C9 | 66.7° | 104.4° |
| C19 | N5 | C10 | H1 | 95.3° | 102.0° |
| N5 | C19 | C18 | H16 | 135.8° | 134.9° |
| N5 | C19 | C18 | H15 | 102.4° | 102.4° |
| C19 | N5 | N4 | H7 | 170.9° | 75.6° |
| N4 | N5 | C19 | O1 | 2.4° | 0.3° |
| N5 | N4 | C9 | H7 | 122.4° | 180.0° |
| N5 | N4 | C9 | N3 | 8.9° | 6.0° |
| N5 | N4 | C9 | C20 | 170.0° | 173.9° |
| N4 | N5 | C10 | H1 | 81.7° | 78.0° |
| O1 | C19 | C18 | H16 | 43.6° | 44.9° |
| O1 | C19 | C18 | H15 | 78.2° | 77.7° |
| N4 | C9 | N3 | C20 | 178.9° | 180.0° |
| N4 | C9 | C20 | C4 | 0.9° | 0.1° |
| N4 | C9 | N3 | C8 | 179.2° | 180.0° |
| N4 | C9 | C20 | C7 | 179.2° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C20 | 179.7° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | F1 | 179.9° | 180.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C20 | C9 | 0.2° | 0.1° |
| C3 | C4 | C20 | C5 | 179.5° | 180.0° |
| C3 | C4 | C20 | C7 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | N1 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C2 | C1 | F1 | C6 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | H4 | 179.9° | 180.0° |
| N3 | C9 | C20 | C4 | 179.7° | 180.0° |
| N3 | C9 | C20 | C7 | 0.4° | 0.1° |
| C9 | N3 | C8 | N2 | 0.3° | 0.0° |
| C9 | N3 | C8 | H6 | 179.7° | 180.0° |
| N3 | C9 | N4 | H7 | 113.5° | 173.9° |
| C9 | C20 | C4 | C7 | 179.9° | 179.9° |
| C9 | C20 | C4 | C5 | 179.7° | 179.9° |
| C20 | C9 | N3 | C8 | 0.4° | 0.0° |
| C9 | C20 | C7 | N1 | 179.9° | 180.0° |
| C9 | C20 | C7 | N2 | 0.4° | 0.1° |
| C20 | C9 | N4 | H7 | 67.6° | 6.1° |
| C20 | C4 | C5 | C6 | 179.8° | 180.0° |
| C20 | C4 | C5 | N1 | 0.4° | 0.0° |
| C4 | C20 | C7 | N1 | 0.0° | 0.0° |
| C4 | C20 | C7 | N2 | 179.6° | 180.0° |
| C20 | C4 | C3 | H3 | 0.3° | 0.1° |
| C5 | C4 | C20 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.1° |
| C4 | C5 | C6 | N1 | 179.3° | 180.0° |
| C4 | C5 | N1 | C7 | 0.4° | 0.0° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C4 | C5 | C6 | H4 | 179.5° | 180.0° |
| C4 | C5 | N1 | H5 | 179.6° | 180.0° |
| N3 | C8 | N2 | H6 | 180.0° | 180.0° |
| N3 | C8 | N2 | C7 | 0.3° | 0.0° |
| C20 | C7 | N1 | C5 | 0.2° | 0.0° |
| C20 | C7 | N2 | C8 | 0.4° | 0.0° |
| C20 | C7 | N1 | N2 | 179.7° | 180.0° |
| C20 | C7 | N1 | H5 | 179.8° | 180.0° |
| F1 | C1 | C6 | C5 | 179.8° | 180.0° |
| F1 | C1 | C6 | H4 | 0.2° | 0.0° |
| F1 | C1 | C2 | H2 | 0.1° | 0.0° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C1 | C6 | C5 | N1 | 179.9° | 179.9° |
| C6 | C1 | C2 | H2 | 179.7° | 179.9° |
| C6 | C5 | N1 | C7 | 179.8° | 180.0° |
| C6 | C5 | N1 | H5 | 0.2° | 0.0° |
| C5 | N1 | C7 | H5 | 180.0° | 180.0° |
| C5 | N1 | C7 | N2 | 179.9° | 180.0° |
| N1 | C5 | C6 | H4 | 0.2° | 0.1° |
| C8 | N2 | C7 | N1 | 180.0° | 180.0° |
| C7 | N2 | C8 | H6 | 179.7° | 180.0° |
| N2 | C7 | N1 | H5 | 0.1° | 0.0° |
| H3 | C3 | C2 | H2 | 0.2° | 0.0° |
| H8 | C12 | C13 | H9 | 0.2° | 0.3° |
| H10 | C14 | C13 | H9 | 0.0° | 0.0° |
| H10 | C14 | C15 | H11 | 0.1° | 0.5° |
| H14 | C17 | C10 | H1 | 154.2° | 148.3° |
| H14 | C17 | C18 | H16 | 27.2° | 25.3° |
| H14 | C17 | C18 | H15 | 149.0° | 148.0° |
| H13 | C17 | C10 | H1 | 32.7° | 24.5° |
| H13 | C17 | C18 | H16 | 94.3° | 98.4° |
| H13 | C17 | C18 | H15 | 27.6° | 24.3° |
| H11 | C15 | C16 | H12 | 0.5° | 0.7° |
