A1A7I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.55Å | 1.53Å | |
| C10 | C11 | sing | 1.55Å | 1.58Å | |
| C17 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.56Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C11 | N5 | sing | 1.47Å | 1.51Å | |
| C8 | N5 | sing | 1.34Å | 1.42Å | |
| C8 | O1 | doub | 1.21Å | 1.22Å | |
| N5 | N4 | sing | 1.40Å | 1.39Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| N4 | C7 | sing | 1.38Å | 1.40Å | |
| C2 | C3 | sing | 1.51Å | 1.48Å | |
| C7 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C18 | sing | 1.40Å | 1.45Å | Aromatic |
| C3 | C18 | sing | 1.46Å | 1.46Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.39Å | Aromatic |
| N3 | C6 | sing | 1.32Å | 1.37Å | Aromatic |
| C18 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.32Å | Aromatic |
| C5 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.2° | 120.0° |
| C14 | C15 | C16 | 118.4° | 120.0° |
| C15 | C14 | H16 | 119.9° | 120.0° |
| C14 | C15 | H17 | 120.8° | 120.0° |
| C14 | C13 | C12 | 122.2° | 120.0° |
| C13 | C14 | H16 | 119.9° | 120.0° |
| C14 | C13 | H15 | 118.9° | 120.0° |
| C15 | C16 | C17 | 120.7° | 120.0° |
| C16 | C15 | H17 | 120.9° | 120.0° |
| C15 | C16 | H18 | 119.7° | 120.0° |
| C13 | C12 | C17 | 116.0° | 120.0° |
| C13 | C12 | C11 | 124.2° | 120.0° |
| C12 | C13 | H15 | 118.9° | 120.0° |
| C16 | C17 | C12 | 122.5° | 120.0° |
| C16 | C17 | H19 | 118.7° | 120.0° |
| C17 | C16 | H18 | 119.7° | 120.0° |
| C9 | C10 | C11 | 106.8° | 101.7° |
| C10 | C9 | C8 | 104.3° | 104.2° |
| C10 | C9 | H12 | 110.7° | 110.4° |
| C10 | C9 | H11 | 110.8° | 110.5° |
| C9 | C10 | H13 | 110.2° | 111.0° |
| C9 | C10 | H14 | 110.1° | 111.0° |
| C10 | C11 | C12 | 117.2° | 110.2° |
| C10 | C11 | N5 | 103.4° | 105.5° |
| C11 | C10 | H13 | 110.1° | 111.0° |
| C11 | C10 | H14 | 110.1° | 110.9° |
| C10 | C11 | H1 | 107.1° | 110.2° |
| C17 | C12 | C11 | 119.8° | 120.0° |
| C12 | C17 | H19 | 118.8° | 120.0° |
| C12 | C11 | N5 | 113.3° | 110.3° |
| C12 | C11 | H1 | 107.4° | 110.2° |
| C9 | C8 | N5 | 110.9° | 110.1° |
| C9 | C8 | O1 | 124.3° | 124.9° |
| C8 | C9 | H12 | 110.7° | 110.5° |
| C8 | C9 | H11 | 110.7° | 110.5° |
| C11 | N5 | C8 | 110.6° | 111.3° |
| C11 | N5 | N4 | 122.0° | 124.3° |
| N5 | C11 | H1 | 107.9° | 110.3° |
| N5 | C8 | O1 | 124.8° | 125.0° |
| C8 | N5 | N4 | 127.4° | 124.3° |
| N5 | N4 | C7 | 131.8° | 120.0° |
| N5 | N4 | H10 | 103.7° | 120.0° |
| C1 | C2 | C3 | 112.9° | 109.4° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C1 | C2 | H6 | 108.6° | 109.5° |
| C1 | C2 | H5 | 108.6° | 109.5° |
| N4 | C7 | N3 | 116.1° | 120.9° |
| N4 | C7 | C18 | 123.5° | 120.8° |
| C7 | N4 | H10 | 103.6° | 120.0° |
| C2 | C3 | C18 | 129.3° | 126.6° |
| C2 | C3 | C4 | 122.6° | 126.6° |
| C3 | C2 | H6 | 108.6° | 109.5° |
| C3 | C2 | H5 | 108.6° | 109.5° |
| N3 | C7 | C18 | 120.4° | 118.3° |
| C7 | N3 | C6 | 118.7° | 121.0° |
| C7 | C18 | C3 | 144.2° | 135.2° |
| C7 | C18 | C5 | 112.4° | 118.6° |
| C18 | C3 | C4 | 108.1° | 106.9° |
| C3 | C18 | C5 | 103.4° | 106.2° |
| C3 | C4 | N1 | 109.3° | 109.8° |
| C3 | C4 | H7 | 125.4° | 125.1° |
| N3 | C6 | N2 | 127.0° | 122.7° |
| N3 | C6 | H9 | 116.5° | 118.6° |
| C18 | C5 | N1 | 111.1° | 107.2° |
| C18 | C5 | N2 | 127.7° | 118.6° |
| C4 | N1 | C5 | 108.1° | 110.0° |
| N1 | C4 | H7 | 125.3° | 125.1° |
| C4 | N1 | H8 | 126.0° | 125.0° |
| C6 | N2 | C5 | 113.8° | 120.7° |
| N2 | C6 | H9 | 116.5° | 118.7° |
| N1 | C5 | N2 | 121.2° | 134.3° |
| C5 | N1 | H8 | 125.9° | 125.0° |
| H12 | C9 | H11 | 109.4° | 110.4° |
| H4 | C1 | H3 | 109.4° | 109.4° |
| H4 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 110.9° |
| H6 | C2 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H16 | 180.0° | 179.8° |
| C14 | C15 | C16 | H17 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.2° |
| C15 | C14 | C13 | H15 | 179.5° | 179.9° |
| C14 | C15 | C16 | H18 | 179.7° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.2° |
| C14 | C13 | C12 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.9° | 0.3° |
| C14 | C13 | C12 | C11 | 179.3° | 180.0° |
| C13 | C14 | C15 | H17 | 179.8° | 179.9° |
| C15 | C16 | C17 | H18 | 180.0° | 179.8° |
| C15 | C16 | C17 | C12 | 0.2° | 0.0° |
| C16 | C15 | C14 | H16 | 179.8° | 180.0° |
| C15 | C16 | C17 | H19 | 179.8° | 180.0° |
| C13 | C12 | C17 | C16 | 0.8° | 0.3° |
| C13 | C12 | C11 | C10 | 80.3° | 74.2° |
| C13 | C12 | C17 | C11 | 178.5° | 179.7° |
| C13 | C12 | C11 | N5 | 40.1° | 41.9° |
| C12 | C13 | C14 | H16 | 179.5° | 179.8° |
| C13 | C12 | C17 | H19 | 179.2° | 179.8° |
| C13 | C12 | C11 | H1 | 159.2° | 163.9° |
| C16 | C17 | C12 | H19 | 180.0° | 179.9° |
| C16 | C17 | C12 | C11 | 179.3° | 180.0° |
| C17 | C16 | C15 | H17 | 179.7° | 179.9° |
| C9 | C10 | C11 | H13 | 119.6° | 118.2° |
| C9 | C10 | C11 | H14 | 119.6° | 118.1° |
| C9 | C10 | C11 | C12 | 144.6° | 144.4° |
| C10 | C9 | C8 | H12 | 119.2° | 118.7° |
| C10 | C9 | C8 | H11 | 119.2° | 118.8° |
| C9 | C10 | C11 | N5 | 19.1° | 25.4° |
| C10 | C9 | C8 | N5 | 12.1° | 16.2° |
| C10 | C9 | C8 | O1 | 167.8° | 163.7° |
| C10 | C9 | H12 | H11 | 122.4° | 122.6° |
| C9 | C10 | H13 | H14 | 121.3° | 123.9° |
| C9 | C10 | C11 | H1 | 94.8° | 93.7° |
| C10 | C11 | C12 | C17 | 101.4° | 106.1° |
| C10 | C11 | C12 | N5 | 120.3° | 116.1° |
| C10 | C11 | C12 | H1 | 120.5° | 121.9° |
| C11 | C10 | C9 | C8 | 19.0° | 24.8° |
| C10 | C11 | N5 | H1 | 113.3° | 119.0° |
| C10 | C11 | N5 | C8 | 12.0° | 17.0° |
| C10 | C11 | N5 | N4 | 168.2° | 163.0° |
| C11 | C10 | C9 | H12 | 138.2° | 143.5° |
| C11 | C10 | C9 | H11 | 100.2° | 94.0° |
| C11 | C10 | H13 | H14 | 121.2° | 123.8° |
| C17 | C12 | C11 | N5 | 138.3° | 137.8° |
| C17 | C12 | C11 | H1 | 19.1° | 15.8° |
| C17 | C12 | C13 | H15 | 179.1° | 179.7° |
| C12 | C17 | C16 | H18 | 179.8° | 179.7° |
| C12 | C11 | N5 | H1 | 118.8° | 122.0° |
| C12 | C11 | N5 | C8 | 139.9° | 136.0° |
| C12 | C11 | N5 | N4 | 40.3° | 44.0° |
| C11 | C12 | C17 | H19 | 0.7° | 0.1° |
| C12 | C11 | C10 | H13 | 95.8° | 97.4° |
| C12 | C11 | C10 | H14 | 25.0° | 26.3° |
| C11 | C12 | C13 | H15 | 0.7° | 0.0° |
| C9 | C8 | N5 | C11 | 0.3° | 0.4° |
| C9 | C8 | N5 | O1 | 179.9° | 179.9° |
| C9 | C8 | N5 | N4 | 180.0° | 179.6° |
| C8 | C9 | H12 | H11 | 122.4° | 122.6° |
| C8 | C9 | C10 | H13 | 138.6° | 142.9° |
| C8 | C9 | C10 | H14 | 100.5° | 93.3° |
| C11 | N5 | C8 | N4 | 179.8° | 180.0° |
| C11 | N5 | C8 | O1 | 179.9° | 179.7° |
| C11 | N5 | N4 | C7 | 91.5° | 75.8° |
| N5 | C11 | C10 | H13 | 138.7° | 143.5° |
| N5 | C11 | C10 | H14 | 100.4° | 92.7° |
| C11 | N5 | N4 | H10 | 31.4° | 104.3° |
| C8 | N5 | N4 | C7 | 88.3° | 104.2° |
| N5 | C8 | C9 | H12 | 131.2° | 134.9° |
| N5 | C8 | C9 | H11 | 107.1° | 102.6° |
| C8 | N5 | C11 | H1 | 101.3° | 102.0° |
| C8 | N5 | N4 | H10 | 148.9° | 75.8° |
| O1 | C8 | N5 | N4 | 0.1° | 0.3° |
| O1 | C8 | C9 | H12 | 48.6° | 45.0° |
| O1 | C8 | C9 | H11 | 73.0° | 77.5° |
| N5 | N4 | C7 | H10 | 122.9° | 180.0° |
| N5 | N4 | C7 | N3 | 0.2° | 4.7° |
| N5 | N4 | C7 | C18 | 179.9° | 175.2° |
| N4 | N5 | C11 | H1 | 78.5° | 78.0° |
| C1 | C2 | C3 | H6 | 120.5° | 120.0° |
| C1 | C2 | C3 | H5 | 120.5° | 120.0° |
| C1 | C2 | C3 | C18 | 50.1° | 85.0° |
| C1 | C2 | C3 | C4 | 128.2° | 95.0° |
| C2 | C1 | H4 | H3 | 120.0° | 119.9° |
| C2 | C1 | H4 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C1 | C2 | H6 | H5 | 118.4° | 120.0° |
| N4 | C7 | N3 | C18 | 179.8° | 180.0° |
| N4 | C7 | C18 | C3 | 0.7° | 0.0° |
| N4 | C7 | N3 | C6 | 179.7° | 179.9° |
| N4 | C7 | C18 | C5 | 179.6° | 180.0° |
| C2 | C3 | C18 | C7 | 1.9° | 0.0° |
| C2 | C3 | C18 | C4 | 178.5° | 180.0° |
| C2 | C3 | C18 | C5 | 179.1° | 180.0° |
| C2 | C3 | C4 | N1 | 179.2° | 180.0° |
| C3 | C2 | C1 | H4 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | H6 | H5 | 118.5° | 120.0° |
| C2 | C3 | C4 | H7 | 0.8° | 0.0° |
| N3 | C7 | C18 | C3 | 179.1° | 179.9° |
| N3 | C7 | C18 | C5 | 0.1° | 0.0° |
| C7 | N3 | C6 | N2 | 0.0° | 0.0° |
| C7 | N3 | C6 | H9 | 180.0° | 180.0° |
| N3 | C7 | N4 | H10 | 123.1° | 175.3° |
| C7 | C18 | C3 | C5 | 179.0° | 180.0° |
| C7 | C18 | C3 | C4 | 179.6° | 180.0° |
| C18 | C7 | N3 | C6 | 0.0° | 0.0° |
| C7 | C18 | C5 | N1 | 179.9° | 180.0° |
| C7 | C18 | C5 | N2 | 0.2° | 0.0° |
| C18 | C7 | N4 | H10 | 57.2° | 4.7° |
| C18 | C3 | C4 | N1 | 0.6° | 0.0° |
| C3 | C18 | C5 | N1 | 0.5° | 0.0° |
| C3 | C18 | C5 | N2 | 179.6° | 179.9° |
| C18 | C3 | C2 | H6 | 170.7° | 155.0° |
| C18 | C3 | C2 | H5 | 70.4° | 34.9° |
| C18 | C3 | C4 | H7 | 179.4° | 179.9° |
| C4 | C3 | C18 | C5 | 0.6° | 0.0° |
| C3 | C4 | N1 | H7 | 180.0° | 179.9° |
| C3 | C4 | N1 | C5 | 0.2° | 0.0° |
| C4 | C3 | C2 | H6 | 7.7° | 25.0° |
| C4 | C3 | C2 | H5 | 111.3° | 145.0° |
| C3 | C4 | N1 | H8 | 179.8° | 179.9° |
| N3 | C6 | N2 | H9 | 180.0° | 180.0° |
| N3 | C6 | N2 | C5 | 0.1° | 0.0° |
| C18 | C5 | N1 | C4 | 0.2° | 0.0° |
| C18 | C5 | N2 | C6 | 0.2° | 0.0° |
| C18 | C5 | N1 | N2 | 179.9° | 180.0° |
| C18 | C5 | N1 | H8 | 179.8° | 180.0° |
| C4 | N1 | C5 | H8 | 180.0° | 179.9° |
| C4 | N1 | C5 | N2 | 179.9° | 179.9° |
| C6 | N2 | C5 | N1 | 179.9° | 180.0° |
| C5 | N1 | C4 | H7 | 179.7° | 180.0° |
| C5 | N2 | C6 | H9 | 179.9° | 180.0° |
| N2 | C5 | N1 | H8 | 0.1° | 0.0° |
| H12 | C9 | C10 | H13 | 102.2° | 98.4° |
| H12 | C9 | C10 | H14 | 18.6° | 25.5° |
| H11 | C9 | C10 | H13 | 19.4° | 24.1° |
| H11 | C9 | C10 | H14 | 140.3° | 148.0° |
| H16 | C14 | C13 | H15 | 0.5° | 0.3° |
| H16 | C14 | C15 | H17 | 0.2° | 0.1° |
| H19 | C17 | C16 | H18 | 0.2° | 0.2° |
| H4 | C1 | H3 | H2 | 120.0° | 120.0° |
| H4 | C1 | C2 | H6 | 59.5° | 60.0° |
| H4 | C1 | C2 | H5 | 59.5° | 180.0° |
| H3 | C1 | C2 | H6 | 60.5° | 60.0° |
| H3 | C1 | C2 | H5 | 179.5° | 60.1° |
| H2 | C1 | C2 | H6 | 179.5° | 180.0° |
| H2 | C1 | C2 | H5 | 60.5° | 60.0° |
| H13 | C10 | C11 | H1 | 24.8° | 24.5° |
| H14 | C10 | C11 | H1 | 145.7° | 148.2° |
| H17 | C15 | C16 | H18 | 0.3° | 0.1° |
| H7 | C4 | N1 | H8 | 0.3° | 0.1° |
