OA2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | C3 | sing | 1.46Å | 1.51Å | |
| C1 | N13 | sing | 1.35Å | 1.35Å | |
| C3 | O4 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | C5 | doub | 1.36Å | 1.40Å | Aromatic |
| O4 | C6 | sing | 1.34Å | 1.35Å | Aromatic |
| C6 | N8 | sing | 1.37Å | 1.35Å | |
| C6 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| N7 | C5 | sing | 1.33Å | 1.36Å | Aromatic |
| N13 | C10 | sing | 1.47Å | 1.47Å | |
| N13 | C16 | sing | 1.47Å | 1.46Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N8 | H81N | sing | 0.97Å | 1.00Å | |
| N8 | H82N | sing | 0.97Å | 1.00Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C3 | 115.2° | 120.0° |
| O2 | C1 | N13 | 119.5° | 120.1° |
| C3 | C1 | N13 | 125.3° | 120.0° |
| C1 | C3 | O4 | 110.8° | 126.6° |
| C1 | C3 | C5 | 139.1° | 126.6° |
| C1 | N13 | C10 | 121.8° | 120.0° |
| C1 | N13 | C16 | 125.7° | 120.1° |
| O4 | C3 | C5 | 110.1° | 106.9° |
| C3 | O4 | C6 | 102.4° | 107.6° |
| C3 | C5 | N7 | 107.3° | 107.6° |
| C3 | C5 | H5 | 126.3° | 126.2° |
| O4 | C6 | N8 | 120.8° | 125.5° |
| O4 | C6 | N7 | 115.4° | 108.9° |
| N8 | C6 | N7 | 123.9° | 125.5° |
| C6 | N8 | H81N | 109.5° | 119.9° |
| C6 | N8 | H82N | 109.4° | 120.0° |
| C6 | N7 | C5 | 104.8° | 108.9° |
| N7 | C5 | H5 | 126.4° | 126.2° |
| C10 | N13 | C16 | 112.5° | 120.0° |
| N13 | C10 | C9 | 110.3° | 109.5° |
| N13 | C10 | H101 | 109.2° | 109.5° |
| N13 | C10 | H102 | 109.0° | 109.5° |
| N13 | C16 | C18 | 111.4° | 109.5° |
| N13 | C16 | H161 | 108.8° | 109.5° |
| N13 | C16 | H162 | 108.4° | 109.4° |
| C10 | C9 | C11 | 120.1° | 120.0° |
| C10 | C9 | C12 | 119.9° | 120.0° |
| C9 | C10 | H101 | 109.2° | 109.4° |
| C9 | C10 | H102 | 109.0° | 109.5° |
| C11 | C9 | C12 | 120.0° | 120.0° |
| C9 | C11 | C14 | 120.1° | 120.0° |
| C9 | C11 | H11 | 120.0° | 120.0° |
| C9 | C12 | C15 | 119.7° | 120.0° |
| C9 | C12 | H12 | 120.1° | 120.0° |
| C11 | C14 | C17 | 120.0° | 120.0° |
| C14 | C11 | H11 | 119.9° | 120.0° |
| C11 | C14 | H14 | 120.0° | 120.0° |
| C14 | C17 | C15 | 120.1° | 120.0° |
| C17 | C14 | H14 | 120.0° | 120.0° |
| C14 | C17 | H17 | 120.0° | 119.9° |
| C17 | C15 | C12 | 120.1° | 120.0° |
| C15 | C17 | H17 | 119.9° | 120.1° |
| C17 | C15 | H15 | 120.0° | 120.0° |
| C15 | C12 | H12 | 120.2° | 120.0° |
| C12 | C15 | H15 | 119.9° | 120.0° |
| C16 | C18 | C19 | 121.9° | 120.0° |
| C16 | C18 | C20 | 118.2° | 120.0° |
| C18 | C16 | H161 | 108.8° | 109.5° |
| C18 | C16 | H162 | 108.4° | 109.5° |
| C19 | C18 | C20 | 119.9° | 120.0° |
| C18 | C19 | C21 | 120.0° | 119.9° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C18 | C20 | C22 | 120.2° | 120.0° |
| C18 | C20 | H20 | 119.9° | 120.0° |
| C19 | C21 | C23 | 120.1° | 120.0° |
| C21 | C19 | H19 | 120.0° | 120.0° |
| C19 | C21 | H21 | 120.0° | 120.0° |
| C21 | C23 | C22 | 119.9° | 120.0° |
| C23 | C21 | H21 | 119.9° | 120.0° |
| C21 | C23 | H23 | 120.1° | 120.0° |
| C23 | C22 | C20 | 120.0° | 120.1° |
| C22 | C23 | H23 | 120.1° | 120.0° |
| C23 | C22 | H22 | 120.0° | 120.0° |
| C22 | C20 | H20 | 119.9° | 120.1° |
| C20 | C22 | H22 | 120.0° | 120.0° |
| H81N | N8 | H82N | 109.5° | 120.1° |
| H101 | C10 | H102 | 110.1° | 109.5° |
| H161 | C16 | H162 | 111.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C3 | N13 | 179.1° | 179.7° |
| O2 | C1 | C3 | O4 | 2.9° | 177.7° |
| O2 | C1 | C3 | C5 | 175.7° | 2.1° |
| O2 | C1 | N13 | C10 | 8.4° | 4.8° |
| O2 | C1 | N13 | C16 | 171.6° | 175.2° |
| C1 | C3 | O4 | C5 | 179.0° | 179.8° |
| C1 | C3 | O4 | C6 | 179.6° | 180.0° |
| C1 | C3 | C5 | N7 | 178.8° | 179.8° |
| C3 | C1 | N13 | C10 | 172.5° | 175.5° |
| C3 | C1 | N13 | C16 | 7.5° | 4.6° |
| C1 | C3 | C5 | H5 | 1.2° | 0.1° |
| N13 | C1 | C3 | O4 | 178.0° | 2.6° |
| N13 | C1 | C3 | C5 | 3.5° | 177.7° |
| C1 | N13 | C10 | C16 | 180.0° | 180.0° |
| C1 | N13 | C10 | C9 | 116.9° | 95.4° |
| C1 | N13 | C16 | C18 | 104.7° | 89.0° |
| C1 | N13 | C10 | H101 | 3.1° | 144.7° |
| C1 | N13 | C10 | H102 | 123.4° | 24.6° |
| C1 | N13 | C16 | H161 | 15.3° | 150.9° |
| C1 | N13 | C16 | H162 | 136.2° | 30.9° |
| C3 | O4 | C6 | N8 | 179.8° | 180.0° |
| C3 | O4 | C6 | N7 | 0.9° | 0.1° |
| O4 | C3 | C5 | N7 | 0.2° | 0.4° |
| O4 | C3 | C5 | H5 | 179.8° | 179.7° |
| C5 | C3 | O4 | C6 | 0.6° | 0.2° |
| C3 | C5 | N7 | C6 | 0.3° | 0.4° |
| C3 | C5 | N7 | H5 | 180.0° | 179.9° |
| O4 | C6 | N8 | N7 | 178.8° | 179.9° |
| O4 | C6 | N7 | C5 | 0.8° | 0.3° |
| O4 | C6 | N8 | H81N | 62.2° | 0.1° |
| O4 | C6 | N8 | H82N | 57.7° | 180.0° |
| N8 | C6 | N7 | C5 | 179.7° | 179.8° |
| C6 | N8 | H81N | H82N | 120.0° | 179.8° |
| C6 | N7 | C5 | H5 | 179.7° | 179.7° |
| N7 | C6 | N8 | H81N | 118.9° | 180.0° |
| N7 | C6 | N8 | H82N | 121.1° | 0.1° |
| N13 | C10 | C9 | H101 | 120.0° | 120.0° |
| N13 | C10 | C9 | H102 | 119.6° | 120.0° |
| N13 | C10 | C9 | C11 | 122.2° | 96.1° |
| N13 | C10 | C9 | C12 | 57.0° | 84.1° |
| C10 | N13 | C16 | C18 | 75.4° | 90.9° |
| N13 | C10 | H101 | H102 | 119.7° | 120.1° |
| C10 | N13 | C16 | H161 | 164.7° | 29.1° |
| C10 | N13 | C16 | H162 | 43.8° | 149.1° |
| C16 | N13 | C10 | C9 | 63.1° | 84.7° |
| N13 | C16 | C18 | H161 | 120.0° | 120.0° |
| N13 | C16 | C18 | H162 | 119.2° | 120.0° |
| N13 | C16 | C18 | C19 | 24.4° | 83.9° |
| N13 | C16 | C18 | C20 | 155.0° | 96.3° |
| C16 | N13 | C10 | H101 | 176.9° | 35.3° |
| C16 | N13 | C10 | H102 | 56.6° | 155.3° |
| N13 | C16 | H161 | H162 | 119.2° | 119.9° |
| C10 | C9 | C11 | C12 | 179.2° | 179.8° |
| C10 | C9 | C11 | C14 | 179.8° | 180.0° |
| C10 | C9 | C12 | C15 | 179.8° | 179.8° |
| C9 | C10 | H101 | H102 | 119.7° | 120.0° |
| C10 | C9 | C11 | H11 | 0.2° | 0.0° |
| C10 | C9 | C12 | H12 | 0.2° | 0.0° |
| C9 | C11 | C14 | H11 | 180.0° | 180.0° |
| C9 | C11 | C14 | C17 | 0.2° | 0.0° |
| C11 | C9 | C12 | C15 | 1.0° | 0.4° |
| C11 | C9 | C10 | H101 | 117.8° | 23.8° |
| C11 | C9 | C10 | H102 | 2.6° | 143.9° |
| C11 | C9 | C12 | H12 | 179.0° | 179.8° |
| C9 | C11 | C14 | H14 | 179.8° | 180.0° |
| C12 | C9 | C11 | C14 | 0.6° | 0.2° |
| C9 | C12 | C15 | C17 | 0.6° | 0.4° |
| C9 | C12 | C15 | H12 | 180.0° | 179.8° |
| C12 | C9 | C10 | H101 | 63.0° | 155.9° |
| C12 | C9 | C10 | H102 | 176.6° | 35.9° |
| C12 | C9 | C11 | H11 | 179.4° | 179.8° |
| C9 | C12 | C15 | H15 | 179.4° | 179.7° |
| C11 | C14 | C17 | H14 | 180.0° | 179.9° |
| C11 | C14 | C17 | C15 | 0.6° | 0.1° |
| C11 | C14 | C17 | H17 | 179.3° | 179.9° |
| C14 | C17 | C15 | H17 | 180.0° | 180.0° |
| C14 | C17 | C15 | C12 | 0.2° | 0.2° |
| C17 | C14 | C11 | H11 | 179.8° | 180.0° |
| C14 | C17 | C15 | H15 | 179.7° | 180.0° |
| C17 | C15 | C12 | H15 | 180.0° | 179.9° |
| C17 | C15 | C12 | H12 | 179.4° | 179.8° |
| C15 | C17 | C14 | H14 | 179.4° | 180.0° |
| C12 | C15 | C17 | H17 | 179.7° | 179.8° |
| C16 | C18 | C19 | C20 | 179.5° | 179.7° |
| C16 | C18 | C19 | C21 | 179.8° | 180.0° |
| C16 | C18 | C20 | C22 | 179.9° | 179.8° |
| C18 | C16 | H161 | H162 | 119.2° | 120.0° |
| C16 | C18 | C19 | H19 | 0.2° | 0.0° |
| C16 | C18 | C20 | H20 | 0.1° | 0.0° |
| C18 | C19 | C21 | H19 | 180.0° | 179.9° |
| C18 | C19 | C21 | C23 | 0.4° | 0.0° |
| C19 | C18 | C20 | C22 | 0.6° | 0.5° |
| C19 | C18 | C16 | H161 | 95.5° | 36.1° |
| C19 | C18 | C16 | H162 | 143.6° | 156.1° |
| C19 | C18 | C20 | H20 | 179.4° | 179.7° |
| C18 | C19 | C21 | H21 | 179.7° | 180.0° |
| C20 | C18 | C19 | C21 | 0.3° | 0.3° |
| C18 | C20 | C22 | C23 | 0.2° | 0.4° |
| C18 | C20 | C22 | H20 | 180.0° | 179.8° |
| C20 | C18 | C16 | H161 | 85.0° | 143.7° |
| C20 | C18 | C16 | H162 | 35.9° | 23.6° |
| C20 | C18 | C19 | H19 | 179.7° | 179.8° |
| C18 | C20 | C22 | H22 | 179.8° | 179.8° |
| C19 | C21 | C23 | H21 | 180.0° | 180.0° |
| C19 | C21 | C23 | C22 | 0.7° | 0.0° |
| C19 | C21 | C23 | H23 | 179.3° | 180.0° |
| C21 | C23 | C22 | H23 | 180.0° | 180.0° |
| C21 | C23 | C22 | C20 | 0.5° | 0.2° |
| C23 | C21 | C19 | H19 | 179.6° | 180.0° |
| C21 | C23 | C22 | H22 | 179.5° | 180.0° |
| C23 | C22 | C20 | H22 | 180.0° | 179.8° |
| C23 | C22 | C20 | H20 | 179.8° | 179.8° |
| C22 | C23 | C21 | H21 | 179.3° | 180.0° |
| C20 | C22 | C23 | H23 | 179.5° | 179.8° |
| H11 | C11 | C14 | H14 | 0.2° | 0.1° |
| H12 | C12 | C15 | H15 | 0.6° | 0.0° |
| H14 | C14 | C17 | H17 | 0.7° | 0.0° |
| H17 | C17 | C15 | H15 | 0.3° | 0.0° |
| H19 | C19 | C21 | H21 | 0.4° | 0.0° |
| H20 | C20 | C22 | H22 | 0.2° | 0.0° |
| H21 | C21 | C23 | H23 | 0.7° | 0.0° |
| H23 | C23 | C22 | H22 | 0.5° | 0.0° |
