A1AA1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C2 | doub | 1.21Å | 1.21Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | N4 | sing | 1.35Å | 1.38Å | |
| C11 | O12 | sing | 1.43Å | 1.43Å | |
| C11 | C8 | sing | 1.51Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.55Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | N4 | sing | 1.40Å | 1.42Å | |
| C5 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C13 | sing | 1.53Å | 1.55Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| O12 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C2 | C1 | 114.0° | 120.0° |
| O3 | C2 | N4 | 125.1° | 120.1° |
| C6 | C7 | C8 | 121.2° | 120.1° |
| C7 | C6 | C5 | 121.8° | 119.9° |
| C7 | C6 | H4 | 119.1° | 120.1° |
| C6 | C7 | H5 | 119.4° | 120.0° |
| C7 | C8 | C11 | 116.9° | 119.9° |
| C7 | C8 | C9 | 118.2° | 120.2° |
| C8 | C7 | H5 | 119.4° | 120.0° |
| C6 | C5 | N4 | 124.5° | 120.0° |
| C6 | C5 | C10 | 116.8° | 119.9° |
| C5 | C6 | H4 | 119.1° | 120.0° |
| C1 | C2 | N4 | 120.8° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | N4 | C5 | 128.5° | 119.9° |
| C2 | N4 | H20 | 115.8° | 120.1° |
| O12 | C11 | C8 | 106.1° | 109.5° |
| O12 | C11 | C13 | 108.5° | 109.4° |
| O12 | C11 | H6 | 108.8° | 109.5° |
| C11 | O12 | H21 | 109.5° | 114.0° |
| C8 | C11 | C13 | 118.3° | 109.5° |
| C11 | C8 | C9 | 124.9° | 120.0° |
| C8 | C11 | H6 | 107.6° | 109.5° |
| C11 | C13 | C18 | 107.5° | 109.5° |
| C11 | C13 | C14 | 114.3° | 109.4° |
| C13 | C11 | H6 | 107.3° | 109.5° |
| C11 | C13 | H16 | 109.3° | 109.5° |
| C8 | C9 | C10 | 120.8° | 120.1° |
| C8 | C9 | H19 | 119.6° | 119.9° |
| N4 | C5 | C10 | 118.6° | 120.1° |
| C5 | N4 | H20 | 115.7° | 120.0° |
| C5 | C10 | C9 | 121.2° | 119.9° |
| C5 | C10 | H15 | 119.4° | 120.0° |
| C13 | C18 | C17 | 113.2° | 109.5° |
| C18 | C13 | C14 | 106.9° | 109.5° |
| C13 | C18 | H13 | 108.5° | 109.5° |
| C13 | C18 | H14 | 108.5° | 109.5° |
| C18 | C13 | H16 | 109.3° | 109.5° |
| C18 | C17 | C16 | 111.1° | 109.5° |
| C18 | C17 | H11 | 109.1° | 109.5° |
| C18 | C17 | H12 | 109.1° | 109.5° |
| C17 | C18 | H13 | 108.5° | 109.5° |
| C17 | C18 | H14 | 108.5° | 109.5° |
| C13 | C14 | C15 | 111.3° | 109.4° |
| C14 | C13 | H16 | 109.4° | 109.5° |
| C13 | C14 | H17 | 109.0° | 109.5° |
| C13 | C14 | H18 | 109.0° | 109.5° |
| C14 | C15 | C16 | 108.2° | 109.5° |
| C14 | C15 | H7 | 109.8° | 109.4° |
| C14 | C15 | H8 | 109.8° | 109.5° |
| C15 | C14 | H17 | 109.0° | 109.5° |
| C15 | C14 | H18 | 109.0° | 109.4° |
| C17 | C16 | C15 | 108.6° | 109.5° |
| C17 | C16 | H9 | 109.7° | 109.4° |
| C17 | C16 | H10 | 109.7° | 109.5° |
| C16 | C17 | H11 | 109.1° | 109.5° |
| C16 | C17 | H12 | 109.0° | 109.4° |
| C16 | C15 | H7 | 109.8° | 109.4° |
| C16 | C15 | H8 | 109.8° | 109.5° |
| C15 | C16 | H9 | 109.7° | 109.5° |
| C15 | C16 | H10 | 109.7° | 109.5° |
| C9 | C10 | H15 | 119.4° | 120.0° |
| C10 | C9 | H19 | 119.6° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C2 | C1 | N4 | 178.5° | 180.0° |
| O3 | C2 | N4 | C5 | 3.1° | 4.6° |
| O3 | C2 | C1 | H1 | 0.0° | 180.0° |
| O3 | C2 | C1 | H2 | 120.0° | 60.0° |
| O3 | C2 | C1 | H3 | 120.0° | 60.0° |
| O3 | C2 | N4 | H20 | 176.8° | 175.4° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | H4 | 180.0° | 179.9° |
| C6 | C7 | C8 | C11 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.3° | 0.0° |
| C7 | C6 | C5 | N4 | 177.9° | 180.0° |
| C7 | C6 | C5 | C10 | 1.7° | 0.2° |
| C8 | C7 | C6 | C5 | 0.3° | 0.1° |
| C7 | C8 | C11 | O12 | 90.3° | 140.0° |
| C7 | C8 | C11 | C9 | 178.7° | 180.0° |
| C7 | C8 | C11 | C13 | 147.6° | 100.0° |
| C7 | C8 | C9 | C10 | 1.4° | 0.3° |
| C8 | C7 | C6 | H4 | 179.6° | 180.0° |
| C7 | C8 | C11 | H6 | 26.0° | 20.0° |
| C7 | C8 | C9 | H19 | 178.5° | 180.0° |
| C6 | C5 | N4 | C2 | 17.1° | 144.7° |
| C6 | C5 | N4 | C10 | 176.1° | 179.8° |
| C6 | C5 | C10 | C9 | 1.5° | 0.5° |
| C5 | C6 | C7 | H5 | 179.7° | 180.0° |
| C6 | C5 | C10 | H15 | 178.5° | 179.8° |
| C6 | C5 | N4 | H20 | 162.9° | 35.3° |
| C1 | C2 | N4 | C5 | 178.5° | 175.4° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N4 | H20 | 1.5° | 4.7° |
| C2 | N4 | C5 | H20 | 180.0° | 180.0° |
| C2 | N4 | C5 | C10 | 166.8° | 35.1° |
| N4 | C2 | C1 | H1 | 178.5° | 0.1° |
| N4 | C2 | C1 | H2 | 61.5° | 120.0° |
| N4 | C2 | C1 | H3 | 58.5° | 120.0° |
| O12 | C11 | C8 | C13 | 122.1° | 119.9° |
| O12 | C11 | C8 | H6 | 116.3° | 120.1° |
| O12 | C11 | C13 | H6 | 117.4° | 120.0° |
| O12 | C11 | C8 | C9 | 88.3° | 40.0° |
| O12 | C11 | C13 | C18 | 72.6° | 60.0° |
| O12 | C11 | C13 | C14 | 168.9° | 180.0° |
| O12 | C11 | C13 | H16 | 45.9° | 60.0° |
| C8 | C11 | C13 | H6 | 121.7° | 120.1° |
| C8 | C11 | C13 | C18 | 166.5° | 180.0° |
| C8 | C11 | C13 | C14 | 48.1° | 60.0° |
| C11 | C8 | C9 | C10 | 179.9° | 179.7° |
| C11 | C8 | C7 | H5 | 0.1° | 0.0° |
| C8 | C11 | C13 | H16 | 74.9° | 59.9° |
| C11 | C8 | C9 | H19 | 0.1° | 0.1° |
| C8 | C11 | O12 | H21 | 180.0° | 59.9° |
| C13 | C11 | C8 | C9 | 33.7° | 80.0° |
| C11 | C13 | C18 | C14 | 123.1° | 119.9° |
| C11 | C13 | C18 | H16 | 118.5° | 120.0° |
| C11 | C13 | C18 | C17 | 177.1° | 180.0° |
| C11 | C13 | C14 | H16 | 122.9° | 120.0° |
| C11 | C13 | C14 | C15 | 178.1° | 180.0° |
| C11 | C13 | C18 | H13 | 62.4° | 59.9° |
| C11 | C13 | C18 | H14 | 56.5° | 60.0° |
| C11 | C13 | C14 | H17 | 57.8° | 60.0° |
| C11 | C13 | C14 | H18 | 61.6° | 60.0° |
| C13 | C11 | O12 | H21 | 51.9° | 60.0° |
| C8 | C9 | C10 | C5 | 0.0° | 0.6° |
| C8 | C9 | C10 | H19 | 180.0° | 179.6° |
| C9 | C8 | C7 | H5 | 178.7° | 180.0° |
| C9 | C8 | C11 | H6 | 155.3° | 160.0° |
| C8 | C9 | C10 | H15 | 180.0° | 179.7° |
| N4 | C5 | C10 | C9 | 177.9° | 179.7° |
| N4 | C5 | C6 | H4 | 2.1° | 0.0° |
| N4 | C5 | C10 | H15 | 2.1° | 0.0° |
| C5 | C10 | C9 | H15 | 180.0° | 179.7° |
| C10 | C5 | C6 | H4 | 178.2° | 179.7° |
| C5 | C10 | C9 | H19 | 180.0° | 179.8° |
| C10 | C5 | N4 | H20 | 13.2° | 144.9° |
| C13 | C18 | C17 | H13 | 120.5° | 120.0° |
| C13 | C18 | C17 | H14 | 120.6° | 120.0° |
| C18 | C13 | C14 | H16 | 118.3° | 120.1° |
| C18 | C13 | C14 | C15 | 59.3° | 60.0° |
| C13 | C18 | C17 | C16 | 54.9° | 60.0° |
| C18 | C13 | C11 | H6 | 44.8° | 60.0° |
| C13 | C18 | C17 | H11 | 65.4° | 180.0° |
| C13 | C18 | C17 | H12 | 175.1° | 59.9° |
| C13 | C18 | H13 | H14 | 118.3° | 120.0° |
| C18 | C13 | C14 | H17 | 61.0° | 180.0° |
| C18 | C13 | C14 | H18 | 179.6° | 59.9° |
| C17 | C18 | C13 | C14 | 54.0° | 60.0° |
| C18 | C17 | C16 | H11 | 120.3° | 120.0° |
| C18 | C17 | C16 | H12 | 120.3° | 120.0° |
| C18 | C17 | C16 | C15 | 57.3° | 59.9° |
| C18 | C17 | C16 | H9 | 177.2° | 60.0° |
| C18 | C17 | C16 | H10 | 62.5° | 180.0° |
| C18 | C17 | H11 | H12 | 119.2° | 120.0° |
| C17 | C18 | H13 | H14 | 118.3° | 120.0° |
| C17 | C18 | C13 | H16 | 64.4° | 60.0° |
| C13 | C14 | C15 | H17 | 120.3° | 120.0° |
| C13 | C14 | C15 | H18 | 120.3° | 120.0° |
| C13 | C14 | C15 | C16 | 65.1° | 60.0° |
| C14 | C13 | C11 | H6 | 73.7° | 60.0° |
| C13 | C14 | C15 | H7 | 175.1° | 60.0° |
| C13 | C14 | C15 | H8 | 54.7° | 180.0° |
| C14 | C13 | C18 | H13 | 174.5° | 60.0° |
| C14 | C13 | C18 | H14 | 66.6° | 179.9° |
| C13 | C14 | H17 | H18 | 119.2° | 120.1° |
| C14 | C15 | C16 | C17 | 61.9° | 60.0° |
| C14 | C15 | C16 | H7 | 119.8° | 120.0° |
| C14 | C15 | C16 | H8 | 119.8° | 120.0° |
| C14 | C15 | H7 | H8 | 120.6° | 120.0° |
| C14 | C15 | C16 | H9 | 178.2° | 60.0° |
| C14 | C15 | C16 | H10 | 57.9° | 180.0° |
| C15 | C14 | C13 | H16 | 59.0° | 60.1° |
| C15 | C14 | H17 | H18 | 119.2° | 120.0° |
| C17 | C16 | C15 | H9 | 119.8° | 119.9° |
| C17 | C16 | C15 | H10 | 119.9° | 120.0° |
| C17 | C16 | C15 | H7 | 178.3° | 60.0° |
| C17 | C16 | C15 | H8 | 57.9° | 180.0° |
| C17 | C16 | H9 | H10 | 120.4° | 120.0° |
| C16 | C17 | H11 | H12 | 119.2° | 119.9° |
| C16 | C17 | C18 | H13 | 175.4° | 60.0° |
| C16 | C17 | C18 | H14 | 65.7° | 180.0° |
| C16 | C15 | H7 | H8 | 120.6° | 120.0° |
| C15 | C16 | H9 | H10 | 120.4° | 120.0° |
| C15 | C16 | C17 | H11 | 62.9° | 180.0° |
| C15 | C16 | C17 | H12 | 177.6° | 60.0° |
| C16 | C15 | C14 | H17 | 55.1° | 180.0° |
| C16 | C15 | C14 | H18 | 174.6° | 60.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H4 | C6 | C7 | H5 | 0.3° | 0.0° |
| H6 | C11 | C13 | H16 | 163.3° | 180.0° |
| H6 | C11 | O12 | H21 | 64.5° | 180.0° |
| H7 | C15 | C16 | H9 | 58.4° | 179.9° |
| H7 | C15 | C16 | H10 | 61.8° | 60.0° |
| H7 | C15 | C14 | H17 | 64.6° | 60.0° |
| H7 | C15 | C14 | H18 | 54.8° | 180.0° |
| H8 | C15 | C16 | H9 | 62.0° | 60.0° |
| H8 | C15 | C16 | H10 | 177.7° | 60.0° |
| H8 | C15 | C14 | H17 | 174.9° | 60.0° |
| H8 | C15 | C14 | H18 | 65.6° | 60.0° |
| H9 | C16 | C17 | H11 | 56.9° | 60.0° |
| H9 | C16 | C17 | H12 | 62.5° | 180.0° |
| H10 | C16 | C17 | H11 | 177.2° | 60.0° |
| H10 | C16 | C17 | H12 | 57.7° | 60.0° |
| H11 | C17 | C18 | H13 | 55.1° | 60.0° |
| H11 | C17 | C18 | H14 | 174.0° | 60.0° |
| H12 | C17 | C18 | H13 | 64.4° | 180.0° |
| H12 | C17 | C18 | H14 | 54.5° | 60.1° |
| H13 | C18 | C13 | H16 | 56.1° | 180.0° |
| H14 | C18 | C13 | H16 | 175.0° | 60.0° |
| H15 | C10 | C9 | H19 | 0.0° | 0.1° |
| H16 | C13 | C14 | H17 | 179.3° | 59.9° |
| H16 | C13 | C14 | H18 | 61.3° | 180.0° |
