A1A8J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.45Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | sing | 1.55Å | 1.50Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C3 | C2 | sing | 1.54Å | 1.55Å | |
| C12 | C1 | sing | 1.54Å | 1.55Å | |
| C19 | C1 | sing | 1.54Å | 1.57Å | |
| C5 | N1 | sing | 1.48Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.59Å | |
| C2 | N1 | sing | 1.47Å | 1.50Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| N1 | C6 | sing | 1.38Å | 1.37Å | |
| C6 | N2 | doub | 1.33Å | 1.38Å | Aromatic |
| C6 | C9 | sing | 1.40Å | 1.44Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.46Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.40Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C7 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 122.7° | 120.0° |
| C15 | C16 | C17 | 121.4° | 119.9° |
| C16 | C15 | H16 | 118.7° | 120.0° |
| C15 | C16 | H17 | 119.3° | 120.0° |
| C15 | C14 | C13 | 114.2° | 120.2° |
| C15 | C14 | H15 | 122.9° | 119.9° |
| C14 | C15 | H16 | 118.6° | 120.0° |
| C16 | C17 | C18 | 117.6° | 120.2° |
| C16 | C17 | H18 | 121.2° | 119.8° |
| C17 | C16 | H17 | 119.3° | 120.1° |
| C14 | C13 | C18 | 124.3° | 119.9° |
| C14 | C13 | C12 | 118.6° | 130.4° |
| C13 | C14 | H15 | 122.9° | 120.0° |
| C17 | C18 | C13 | 119.8° | 119.8° |
| C17 | C18 | C19 | 133.6° | 130.4° |
| C18 | C17 | H18 | 121.2° | 119.9° |
| C18 | C13 | C12 | 117.1° | 109.7° |
| C13 | C18 | C19 | 106.5° | 109.8° |
| C13 | C12 | C1 | 101.9° | 105.2° |
| C13 | C12 | H13 | 111.3° | 110.3° |
| C13 | C12 | H14 | 111.3° | 110.4° |
| C18 | C19 | C1 | 104.7° | 105.2° |
| C18 | C19 | H20 | 110.6° | 110.4° |
| C18 | C19 | H19 | 110.7° | 110.4° |
| C3 | C4 | C5 | 104.4° | 101.7° |
| C4 | C3 | C2 | 105.2° | 103.0° |
| C4 | C3 | H3 | 110.5° | 110.7° |
| C4 | C3 | H4 | 110.5° | 110.8° |
| C3 | C4 | H5 | 110.7° | 111.0° |
| C3 | C4 | H6 | 110.7° | 111.0° |
| C4 | C5 | N1 | 108.7° | 104.8° |
| C5 | C4 | H5 | 110.7° | 111.0° |
| C5 | C4 | H6 | 110.7° | 111.0° |
| C4 | C5 | H8 | 109.7° | 110.4° |
| C4 | C5 | H7 | 109.7° | 110.3° |
| C3 | C2 | C1 | 112.7° | 109.9° |
| C3 | C2 | N1 | 105.4° | 107.3° |
| C2 | C3 | H3 | 110.5° | 110.8° |
| C2 | C3 | H4 | 110.6° | 110.7° |
| C3 | C2 | H1 | 108.7° | 109.9° |
| C12 | C1 | C19 | 103.9° | 102.4° |
| C12 | C1 | C2 | 108.7° | 110.8° |
| C12 | C1 | O1 | 110.4° | 110.8° |
| C1 | C12 | H13 | 111.4° | 110.3° |
| C1 | C12 | H14 | 111.3° | 110.3° |
| C19 | C1 | C2 | 116.8° | 110.8° |
| C19 | C1 | O1 | 110.4° | 110.8° |
| C1 | C19 | H20 | 110.6° | 110.2° |
| C1 | C19 | H19 | 110.6° | 110.3° |
| C5 | N1 | C2 | 108.0° | 108.6° |
| C5 | N1 | C6 | 123.4° | 111.0° |
| N1 | C5 | H8 | 109.6° | 110.4° |
| N1 | C5 | H7 | 109.7° | 110.4° |
| C1 | C2 | N1 | 112.3° | 109.9° |
| C2 | C1 | O1 | 106.5° | 110.9° |
| C1 | C2 | H1 | 108.2° | 109.9° |
| C2 | N1 | C6 | 128.3° | 111.0° |
| N1 | C2 | H1 | 109.4° | 110.0° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| N1 | C6 | N2 | 115.4° | 120.9° |
| N1 | C6 | C9 | 127.1° | 120.8° |
| N2 | C6 | C9 | 117.5° | 118.4° |
| C6 | N2 | C7 | 120.3° | 121.0° |
| C6 | C9 | C10 | 140.1° | 135.1° |
| C6 | C9 | C8 | 115.5° | 118.7° |
| C9 | C10 | C11 | 108.3° | 106.8° |
| C10 | C9 | C8 | 104.4° | 106.2° |
| C9 | C10 | H10 | 125.8° | 126.6° |
| C10 | C11 | N4 | 108.4° | 109.8° |
| C11 | C10 | H10 | 125.8° | 126.6° |
| C10 | C11 | H11 | 125.8° | 125.1° |
| N2 | C7 | N3 | 126.6° | 122.7° |
| N2 | C7 | H9 | 116.7° | 118.6° |
| C9 | C8 | N4 | 110.8° | 107.2° |
| C9 | C8 | N3 | 126.9° | 118.5° |
| C11 | N4 | C8 | 108.2° | 110.0° |
| N4 | C11 | H11 | 125.8° | 125.1° |
| C11 | N4 | H12 | 125.9° | 125.0° |
| C7 | N3 | C8 | 113.2° | 120.7° |
| N3 | C7 | H9 | 116.7° | 118.7° |
| N4 | C8 | N3 | 122.4° | 134.3° |
| C8 | N4 | H12 | 125.9° | 125.0° |
| H3 | C3 | H4 | 109.5° | 110.7° |
| H13 | C12 | H14 | 109.5° | 110.3° |
| H20 | C19 | H19 | 109.5° | 110.3° |
| H5 | C4 | H6 | 109.5° | 110.9° |
| H8 | C5 | H7 | 109.4° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C14 | H15 | 179.9° | 180.0° |
| C15 | C16 | C17 | H18 | 179.9° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C13 | H15 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 0.5° | 0.0° |
| C15 | C14 | C13 | C12 | 179.5° | 179.9° |
| C14 | C15 | C16 | H17 | 179.9° | 180.0° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.4° | 0.0° |
| C16 | C17 | C18 | C19 | 180.0° | 180.0° |
| C17 | C16 | C15 | H16 | 179.9° | 180.0° |
| C14 | C13 | C18 | C17 | 0.7° | 0.0° |
| C14 | C13 | C18 | C12 | 179.0° | 180.0° |
| C14 | C13 | C18 | C19 | 179.6° | 180.0° |
| C14 | C13 | C12 | C1 | 164.6° | 162.8° |
| C14 | C13 | C12 | H13 | 76.6° | 78.3° |
| C14 | C13 | C12 | H14 | 45.9° | 43.9° |
| C13 | C14 | C15 | H16 | 179.9° | 180.0° |
| C17 | C18 | C13 | C19 | 179.6° | 180.0° |
| C17 | C18 | C13 | C12 | 179.7° | 180.0° |
| C17 | C18 | C19 | C1 | 165.1° | 162.8° |
| C17 | C18 | C19 | H20 | 45.9° | 43.9° |
| C17 | C18 | C19 | H19 | 75.7° | 78.2° |
| C18 | C17 | C16 | H17 | 179.9° | 180.0° |
| C18 | C13 | C12 | C1 | 14.4° | 17.2° |
| C13 | C18 | C19 | C1 | 15.4° | 17.2° |
| C18 | C13 | C12 | H13 | 104.4° | 101.7° |
| C18 | C13 | C12 | H14 | 133.2° | 136.2° |
| C18 | C13 | C14 | H15 | 179.5° | 180.0° |
| C13 | C18 | C17 | H18 | 179.5° | 180.0° |
| C13 | C18 | C19 | H20 | 134.6° | 136.1° |
| C13 | C18 | C19 | H19 | 103.9° | 101.8° |
| C12 | C13 | C18 | C19 | 0.7° | 0.0° |
| C13 | C12 | C1 | H13 | 118.8° | 118.9° |
| C13 | C12 | C1 | H14 | 118.8° | 119.0° |
| C13 | C12 | C1 | C19 | 22.2° | 26.4° |
| C13 | C12 | C1 | C2 | 102.9° | 144.6° |
| C13 | C12 | C1 | O1 | 140.6° | 91.9° |
| C13 | C12 | H13 | H14 | 123.5° | 122.2° |
| C12 | C13 | C14 | H15 | 0.5° | 0.0° |
| C18 | C19 | C1 | C12 | 23.4° | 26.3° |
| C18 | C19 | C1 | H20 | 119.2° | 119.0° |
| C18 | C19 | C1 | H19 | 119.3° | 119.0° |
| C18 | C19 | C1 | C2 | 96.3° | 144.6° |
| C18 | C19 | C1 | O1 | 141.9° | 91.9° |
| C19 | C18 | C17 | H18 | 0.0° | 0.0° |
| C18 | C19 | H20 | H19 | 122.2° | 122.2° |
| C3 | C4 | C5 | H5 | 119.2° | 118.0° |
| C3 | C4 | C5 | H6 | 119.2° | 118.1° |
| C4 | C3 | C2 | H3 | 119.3° | 118.4° |
| C4 | C3 | C2 | H4 | 119.3° | 118.5° |
| C3 | C4 | C5 | N1 | 21.0° | 37.0° |
| C4 | C3 | C2 | C1 | 96.5° | 141.7° |
| C4 | C3 | C2 | N1 | 26.3° | 22.2° |
| C4 | C3 | H3 | H4 | 121.9° | 123.2° |
| C4 | C3 | C2 | H1 | 143.5° | 97.3° |
| C3 | C4 | H5 | H6 | 122.3° | 123.9° |
| C3 | C4 | C5 | H8 | 98.9° | 155.8° |
| C3 | C4 | C5 | H7 | 140.9° | 81.8° |
| C5 | C4 | C3 | C2 | 28.6° | 35.6° |
| C4 | C5 | N1 | H8 | 119.9° | 118.8° |
| C4 | C5 | N1 | H7 | 119.9° | 118.8° |
| C4 | C5 | N1 | C2 | 4.4° | 24.1° |
| C4 | C5 | N1 | C6 | 178.1° | 98.2° |
| C5 | C4 | C3 | H3 | 147.9° | 154.1° |
| C5 | C4 | C3 | H4 | 90.8° | 82.8° |
| C5 | C4 | H5 | H6 | 122.4° | 123.9° |
| C4 | C5 | H8 | H7 | 120.3° | 122.3° |
| C3 | C2 | C1 | C12 | 46.0° | 173.6° |
| C3 | C2 | C1 | C19 | 71.2° | 73.5° |
| C3 | C2 | N1 | C5 | 13.4° | 1.0° |
| C3 | C2 | C1 | N1 | 118.9° | 117.8° |
| C3 | C2 | C1 | H1 | 120.3° | 121.0° |
| C3 | C2 | N1 | H1 | 116.7° | 119.5° |
| C3 | C2 | C1 | O1 | 165.0° | 50.1° |
| C3 | C2 | N1 | C6 | 159.9° | 121.3° |
| C2 | C3 | H3 | H4 | 122.0° | 123.2° |
| C2 | C3 | C4 | H5 | 147.8° | 82.4° |
| C2 | C3 | C4 | H6 | 90.6° | 153.8° |
| C12 | C1 | C19 | C2 | 119.7° | 118.2° |
| C12 | C1 | C19 | O1 | 118.5° | 118.2° |
| C12 | C1 | C2 | O1 | 119.0° | 123.5° |
| C12 | C1 | C2 | N1 | 164.9° | 55.8° |
| C1 | C12 | H13 | H14 | 123.5° | 122.1° |
| C12 | C1 | C19 | H20 | 142.7° | 145.3° |
| C12 | C1 | C19 | H19 | 95.8° | 92.7° |
| C12 | C1 | C2 | H1 | 74.3° | 65.4° |
| C12 | C1 | O1 | H2 | 180.0° | 59.3° |
| C19 | C1 | C2 | O1 | 123.9° | 123.5° |
| C19 | C1 | C2 | N1 | 47.8° | 168.7° |
| C19 | C1 | C12 | H13 | 96.6° | 92.6° |
| C19 | C1 | C12 | H14 | 141.0° | 145.4° |
| C1 | C19 | H20 | H19 | 122.2° | 122.0° |
| C19 | C1 | C2 | H1 | 168.6° | 47.5° |
| C19 | C1 | O1 | H2 | 65.6° | 53.6° |
| C5 | N1 | C2 | C1 | 109.7° | 118.4° |
| C5 | N1 | C2 | C6 | 173.3° | 122.3° |
| C5 | N1 | C6 | N2 | 179.0° | 120.8° |
| C5 | N1 | C6 | C9 | 0.6° | 59.1° |
| C5 | N1 | C2 | H1 | 130.1° | 120.5° |
| N1 | C5 | C4 | H5 | 140.2° | 81.0° |
| N1 | C5 | C4 | H6 | 98.2° | 155.2° |
| N1 | C5 | H8 | H7 | 120.4° | 122.3° |
| C1 | C2 | N1 | H1 | 120.2° | 121.1° |
| C1 | C2 | N1 | C6 | 77.0° | 119.3° |
| C1 | C2 | C3 | H3 | 22.8° | 100.0° |
| C1 | C2 | C3 | H4 | 144.2° | 23.2° |
| C2 | C1 | C12 | H13 | 138.4° | 25.7° |
| C2 | C1 | C12 | H14 | 15.9° | 96.4° |
| C2 | C1 | C19 | H20 | 23.0° | 96.5° |
| C2 | C1 | C19 | H19 | 144.5° | 25.5° |
| C2 | C1 | O1 | H2 | 62.2° | 177.1° |
| N1 | C2 | C1 | O1 | 76.1° | 67.7° |
| C2 | N1 | C6 | N2 | 6.7° | 0.0° |
| C2 | N1 | C6 | C9 | 171.7° | 180.0° |
| N1 | C2 | C3 | H3 | 145.7° | 140.6° |
| N1 | C2 | C3 | H4 | 93.0° | 96.2° |
| C2 | N1 | C5 | H8 | 115.4° | 142.9° |
| C2 | N1 | C5 | H7 | 124.3° | 94.7° |
| O1 | C1 | C12 | H13 | 21.9° | 149.2° |
| O1 | C1 | C12 | H14 | 100.6° | 27.1° |
| O1 | C1 | C19 | H20 | 98.9° | 27.1° |
| O1 | C1 | C19 | H19 | 22.6° | 149.1° |
| O1 | C1 | C2 | H1 | 44.7° | 171.1° |
| N1 | C6 | N2 | C9 | 178.6° | 179.9° |
| N1 | C6 | C9 | C10 | 1.1° | 0.1° |
| N1 | C6 | N2 | C7 | 180.0° | 179.9° |
| N1 | C6 | C9 | C8 | 179.9° | 179.9° |
| C6 | N1 | C2 | H1 | 43.2° | 1.8° |
| C6 | N1 | C5 | H8 | 58.3° | 20.6° |
| C6 | N1 | C5 | H7 | 62.0° | 143.0° |
| N2 | C6 | C9 | C10 | 179.5° | 179.9° |
| N2 | C6 | C9 | C8 | 1.7° | 0.0° |
| C6 | N2 | C7 | N3 | 0.4° | 0.1° |
| C6 | N2 | C7 | H9 | 179.5° | 180.0° |
| C6 | C9 | C10 | C8 | 178.9° | 179.9° |
| C6 | C9 | C10 | C11 | 178.7° | 179.9° |
| C9 | C6 | N2 | C7 | 1.4° | 0.0° |
| C6 | C9 | C8 | N4 | 179.2° | 180.0° |
| C6 | C9 | C8 | N3 | 1.1° | 0.0° |
| C6 | C9 | C10 | H10 | 1.3° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | N4 | 0.3° | 0.0° |
| C10 | C9 | C8 | N4 | 0.0° | 0.0° |
| C10 | C9 | C8 | N3 | 179.7° | 179.9° |
| C9 | C10 | C11 | H11 | 179.7° | 179.9° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C10 | C11 | N4 | H11 | 180.0° | 179.9° |
| C10 | C11 | N4 | C8 | 0.4° | 0.0° |
| C10 | C11 | N4 | H12 | 179.6° | 180.0° |
| N2 | C7 | N3 | H9 | 180.0° | 180.0° |
| N2 | C7 | N3 | C8 | 0.2° | 0.1° |
| C9 | C8 | N4 | C11 | 0.3° | 0.0° |
| C9 | C8 | N3 | C7 | 0.2° | 0.0° |
| C9 | C8 | N4 | N3 | 179.6° | 179.9° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| C9 | C8 | N4 | H12 | 179.8° | 180.0° |
| C11 | N4 | C8 | H12 | 180.0° | 180.0° |
| C11 | N4 | C8 | N3 | 179.9° | 179.9° |
| N4 | C11 | C10 | H10 | 179.7° | 180.0° |
| C7 | N3 | C8 | N4 | 179.7° | 180.0° |
| C8 | N4 | C11 | H11 | 179.6° | 179.9° |
| C8 | N3 | C7 | H9 | 179.8° | 180.0° |
| N3 | C8 | N4 | H12 | 0.1° | 0.1° |
| H3 | C3 | C2 | H1 | 97.2° | 21.0° |
| H3 | C3 | C4 | H5 | 92.9° | 36.0° |
| H3 | C3 | C4 | H6 | 28.7° | 87.8° |
| H4 | C3 | C2 | H1 | 24.2° | 144.2° |
| H4 | C3 | C4 | H5 | 28.4° | 159.1° |
| H4 | C3 | C4 | H6 | 150.1° | 35.3° |
| H15 | C14 | C15 | H16 | 0.1° | 0.0° |
| H18 | C17 | C16 | H17 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 0.3° | 0.1° |
| H11 | C11 | N4 | H12 | 0.3° | 0.1° |
| H16 | C15 | C16 | H17 | 0.1° | 0.0° |
| H5 | C4 | C5 | H8 | 20.3° | 37.8° |
| H5 | C4 | C5 | H7 | 99.9° | 160.2° |
| H6 | C4 | C5 | H8 | 141.9° | 86.0° |
| H6 | C4 | C5 | H7 | 21.7° | 36.4° |
