O9O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C15 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C14 | sing | 1.33Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C21 | sing | 1.42Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.36Å | 1.36Å | Aromatic |
| C13 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C21 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| O2 | C11 | doub | 1.21Å | 1.23Å | |
| C11 | N | sing | 1.35Å | 1.35Å | |
| C20 | C19 | sing | 1.36Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| N | C10 | sing | 1.40Å | 1.41Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.74Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | O1 | sing | 1.36Å | 1.36Å | |
| C5 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.39Å | |
| C1 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.35Å | |
| O | C | sing | 1.43Å | 1.44Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N1 | C14 | 117.6° | 122.8° |
| N1 | C15 | C16 | 123.8° | 119.9° |
| N1 | C15 | H3 | 118.1° | 120.1° |
| N1 | C14 | C13 | 125.2° | 121.9° |
| N1 | C14 | H11 | 117.4° | 119.1° |
| C15 | C16 | C17 | 123.4° | 122.1° |
| C15 | C16 | C21 | 117.4° | 118.5° |
| C16 | C15 | H3 | 118.1° | 120.0° |
| C14 | C13 | C21 | 117.3° | 118.7° |
| C14 | C13 | C12 | 121.9° | 120.7° |
| C13 | C14 | H11 | 117.4° | 119.0° |
| C17 | C16 | C21 | 119.1° | 119.3° |
| C16 | C17 | C18 | 120.5° | 119.6° |
| C16 | C17 | H4 | 119.7° | 120.2° |
| C16 | C21 | C13 | 118.7° | 118.2° |
| C16 | C21 | C20 | 118.1° | 119.6° |
| C17 | C18 | C19 | 120.7° | 121.1° |
| C18 | C17 | H4 | 119.8° | 120.2° |
| C17 | C18 | H10 | 119.7° | 119.4° |
| C21 | C13 | C12 | 120.8° | 120.7° |
| C13 | C21 | C20 | 123.3° | 122.2° |
| C13 | C12 | C11 | 110.1° | 109.4° |
| C13 | C12 | H7 | 109.3° | 109.5° |
| C13 | C12 | H8 | 109.3° | 109.5° |
| C21 | C20 | C19 | 121.0° | 119.5° |
| C21 | C20 | H5 | 119.5° | 120.3° |
| C12 | C11 | O2 | 121.9° | 120.0° |
| C12 | C11 | N | 114.2° | 120.0° |
| C11 | C12 | H7 | 109.3° | 109.4° |
| C11 | C12 | H8 | 109.3° | 109.5° |
| C18 | C19 | C20 | 120.6° | 121.0° |
| C18 | C19 | H9 | 119.7° | 119.5° |
| C19 | C18 | H10 | 119.6° | 119.5° |
| O2 | C11 | N | 123.9° | 120.0° |
| C11 | N | C10 | 127.4° | 120.0° |
| C11 | N | H12 | 116.3° | 120.0° |
| C19 | C20 | H5 | 119.5° | 120.3° |
| C20 | C19 | H9 | 119.7° | 119.5° |
| C4 | C3 | C2 | 120.1° | 118.6° |
| C3 | C4 | C5 | 117.1° | 119.2° |
| C3 | C4 | H1 | 121.4° | 120.4° |
| C4 | C3 | H14 | 120.0° | 120.7° |
| C3 | C2 | C1 | 117.2° | 119.2° |
| C2 | C3 | H14 | 119.9° | 120.7° |
| C3 | C2 | H15 | 121.4° | 120.4° |
| N | C10 | C9 | 119.7° | 120.0° |
| N | C10 | C22 | 120.2° | 120.1° |
| C10 | N | H12 | 116.3° | 120.0° |
| C4 | C5 | O1 | 117.7° | 119.7° |
| C4 | C5 | N2 | 124.6° | 120.7° |
| C5 | C4 | H1 | 121.5° | 120.4° |
| C2 | C1 | N2 | 124.3° | 120.7° |
| C2 | C1 | O | 115.4° | 119.7° |
| C1 | C2 | H15 | 121.4° | 120.3° |
| C9 | C10 | C22 | 120.1° | 120.0° |
| C10 | C9 | C8 | 118.8° | 120.0° |
| C10 | C9 | H13 | 120.6° | 120.0° |
| C10 | C22 | C6 | 119.5° | 119.9° |
| C10 | C22 | H6 | 120.3° | 120.0° |
| C9 | C8 | CL | 118.9° | 119.9° |
| C9 | C8 | C7 | 122.2° | 120.1° |
| C8 | C9 | H13 | 120.6° | 120.0° |
| C22 | C6 | C7 | 121.2° | 120.0° |
| C22 | C6 | O1 | 117.7° | 120.0° |
| C6 | C22 | H6 | 120.3° | 120.1° |
| CL | C8 | C7 | 118.9° | 120.0° |
| C8 | C7 | C6 | 118.2° | 120.1° |
| C8 | C7 | H2 | 120.9° | 120.0° |
| O1 | C5 | N2 | 117.6° | 119.6° |
| C5 | O1 | C6 | 122.0° | 118.0° |
| C5 | N2 | C1 | 116.6° | 121.6° |
| C7 | C6 | O1 | 120.9° | 120.0° |
| C6 | C7 | H2 | 120.9° | 120.0° |
| N2 | C1 | O | 120.3° | 119.7° |
| C1 | O | C | 118.2° | 117.0° |
| O | C | H16 | 109.5° | 109.5° |
| O | C | H17 | 109.5° | 109.5° |
| O | C | H18 | 109.5° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.4° | 109.5° |
| H17 | C | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C15 | C16 | H3 | 180.0° | 179.9° |
| C15 | N1 | C14 | C13 | 0.7° | 0.0° |
| N1 | C15 | C16 | C17 | 178.7° | 180.0° |
| N1 | C15 | C16 | C21 | 0.3° | 0.0° |
| C15 | N1 | C14 | H11 | 179.3° | 179.9° |
| C14 | N1 | C15 | C16 | 0.7° | 0.0° |
| N1 | C14 | C13 | H11 | 180.0° | 180.0° |
| N1 | C14 | C13 | C21 | 0.2° | 0.1° |
| N1 | C14 | C13 | C12 | 178.5° | 180.0° |
| C14 | N1 | C15 | H3 | 179.3° | 180.0° |
| C15 | C16 | C17 | C21 | 179.0° | 180.0° |
| C15 | C16 | C17 | C18 | 178.7° | 180.0° |
| C15 | C16 | C21 | C13 | 0.2° | 0.1° |
| C15 | C16 | C21 | C20 | 178.6° | 179.9° |
| C15 | C16 | C17 | H4 | 1.3° | 0.0° |
| C14 | C13 | C21 | C16 | 0.3° | 0.1° |
| C14 | C13 | C21 | C12 | 178.6° | 179.9° |
| C14 | C13 | C21 | C20 | 178.5° | 180.0° |
| C14 | C13 | C12 | C11 | 87.0° | 95.0° |
| C14 | C13 | C12 | H7 | 153.0° | 24.9° |
| C14 | C13 | C12 | H8 | 33.1° | 145.0° |
| C16 | C17 | C18 | H4 | 180.0° | 179.9° |
| C17 | C16 | C21 | C13 | 179.3° | 179.9° |
| C17 | C16 | C21 | C20 | 0.4° | 0.1° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | H3 | 1.2° | 0.1° |
| C16 | C17 | C18 | H10 | 179.9° | 180.0° |
| C21 | C16 | C17 | C18 | 0.3° | 0.1° |
| C16 | C21 | C13 | C20 | 178.8° | 179.9° |
| C16 | C21 | C13 | C12 | 179.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.1° | 0.1° |
| C21 | C16 | C15 | H3 | 179.7° | 179.9° |
| C21 | C16 | C17 | H4 | 179.7° | 180.0° |
| C16 | C21 | C20 | H5 | 179.9° | 180.0° |
| C17 | C18 | C19 | H10 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C17 | C18 | C19 | H9 | 179.6° | 180.0° |
| C21 | C13 | C12 | C11 | 91.6° | 85.1° |
| C13 | C21 | C20 | C19 | 179.0° | 179.9° |
| C13 | C21 | C20 | H5 | 1.0° | 0.1° |
| C21 | C13 | C12 | H7 | 28.5° | 155.0° |
| C21 | C13 | C12 | H8 | 148.3° | 34.9° |
| C21 | C13 | C14 | H11 | 179.8° | 180.0° |
| C12 | C13 | C21 | C20 | 0.1° | 0.1° |
| C13 | C12 | C11 | H7 | 120.1° | 120.0° |
| C13 | C12 | C11 | H8 | 120.1° | 120.0° |
| C13 | C12 | C11 | O2 | 15.3° | 0.0° |
| C13 | C12 | C11 | N | 164.8° | 180.0° |
| C13 | C12 | H7 | H8 | 119.7° | 120.1° |
| C12 | C13 | C14 | H11 | 1.5° | 0.1° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C21 | C20 | C19 | H5 | 180.0° | 179.9° |
| C21 | C20 | C19 | H9 | 179.7° | 180.0° |
| C12 | C11 | O2 | N | 179.9° | 180.0° |
| C12 | C11 | N | C10 | 176.8° | 174.1° |
| C11 | C12 | H7 | H8 | 119.7° | 120.0° |
| C12 | C11 | N | H12 | 3.2° | 5.8° |
| C18 | C19 | C20 | H9 | 180.0° | 180.0° |
| C19 | C18 | C17 | H4 | 179.9° | 180.0° |
| C18 | C19 | C20 | H5 | 179.7° | 180.0° |
| O2 | C11 | N | C10 | 3.1° | 5.8° |
| O2 | C11 | C12 | H7 | 104.8° | 120.0° |
| O2 | C11 | C12 | H8 | 135.4° | 120.0° |
| O2 | C11 | N | H12 | 176.9° | 174.3° |
| C11 | N | C10 | H12 | 180.0° | 179.9° |
| C11 | N | C10 | C9 | 150.5° | 154.1° |
| C11 | N | C10 | C22 | 29.2° | 26.6° |
| N | C11 | C12 | H7 | 75.1° | 60.0° |
| N | C11 | C12 | H8 | 44.7° | 60.0° |
| C20 | C19 | C18 | H10 | 179.6° | 180.0° |
| C4 | C3 | C2 | H14 | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C3 | C4 | C5 | O1 | 179.0° | 179.7° |
| C3 | C4 | C5 | N2 | 0.3° | 0.3° |
| C4 | C3 | C2 | H15 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | C2 | C1 | H15 | 180.0° | 179.9° |
| C3 | C2 | C1 | N2 | 0.5° | 0.4° |
| C3 | C2 | C1 | O | 179.6° | 180.0° |
| C2 | C3 | C4 | H1 | 179.5° | 179.7° |
| N | C10 | C9 | C22 | 179.7° | 179.3° |
| N | C10 | C9 | C8 | 179.7° | 180.0° |
| N | C10 | C22 | C6 | 179.6° | 179.8° |
| N | C10 | C22 | H6 | 0.5° | 0.7° |
| N | C10 | C9 | H13 | 0.3° | 0.7° |
| C4 | C5 | O1 | N2 | 179.4° | 180.0° |
| C4 | C5 | O1 | C6 | 5.9° | 175.0° |
| C4 | C5 | N2 | C1 | 0.3° | 0.6° |
| C5 | C4 | C3 | H14 | 179.5° | 180.0° |
| C2 | C1 | N2 | C5 | 0.7° | 0.6° |
| C2 | C1 | N2 | O | 179.9° | 179.7° |
| C2 | C1 | O | C | 179.3° | 179.9° |
| C1 | C2 | C3 | H14 | 179.8° | 179.9° |
| C10 | C9 | C8 | H13 | 180.0° | 179.3° |
| C9 | C10 | C22 | C6 | 0.1° | 0.5° |
| C10 | C9 | C8 | CL | 175.2° | 179.5° |
| C10 | C9 | C8 | C7 | 1.5° | 0.5° |
| C9 | C10 | C22 | H6 | 179.9° | 180.0° |
| C9 | C10 | N | H12 | 29.5° | 26.0° |
| C22 | C10 | C9 | C8 | 0.6° | 0.8° |
| C10 | C22 | C6 | H6 | 180.0° | 179.5° |
| C10 | C22 | C6 | C7 | 0.1° | 0.0° |
| C10 | C22 | C6 | O1 | 175.6° | 179.8° |
| C22 | C10 | N | H12 | 150.8° | 153.3° |
| C22 | C10 | C9 | H13 | 179.4° | 180.0° |
| C9 | C8 | CL | C7 | 176.8° | 180.0° |
| C9 | C8 | C7 | C6 | 1.5° | 0.1° |
| C9 | C8 | C7 | H2 | 178.5° | 180.0° |
| C22 | C6 | C7 | C8 | 0.7° | 0.2° |
| C22 | C6 | O1 | C5 | 107.2° | 105.1° |
| C22 | C6 | C7 | O1 | 175.4° | 179.8° |
| C22 | C6 | C7 | H2 | 179.3° | 179.8° |
| CL | C8 | C7 | C6 | 175.2° | 180.0° |
| CL | C8 | C7 | H2 | 4.8° | 0.0° |
| CL | C8 | C9 | H13 | 4.8° | 0.2° |
| C8 | C7 | C6 | H2 | 180.0° | 179.9° |
| C8 | C7 | C6 | O1 | 174.7° | 180.0° |
| C7 | C8 | C9 | H13 | 178.5° | 179.8° |
| C5 | O1 | C6 | C7 | 77.2° | 75.1° |
| O1 | C5 | N2 | C1 | 179.6° | 179.5° |
| O1 | C5 | C4 | H1 | 1.0° | 0.1° |
| N2 | C5 | O1 | C6 | 173.4° | 5.0° |
| C5 | N2 | C1 | O | 179.4° | 179.7° |
| N2 | C5 | C4 | H1 | 179.7° | 180.0° |
| C7 | C6 | C22 | H6 | 179.9° | 179.6° |
| O1 | C6 | C7 | H2 | 5.3° | 0.0° |
| O1 | C6 | C22 | H6 | 4.4° | 0.2° |
| N2 | C1 | O | C | 0.6° | 0.3° |
| N2 | C1 | C2 | H15 | 179.5° | 179.7° |
| O | C1 | C2 | H15 | 0.4° | 0.1° |
| C1 | O | C | H16 | 180.0° | 180.0° |
| C1 | O | C | H17 | 60.0° | 60.0° |
| C1 | O | C | H18 | 60.0° | 60.0° |
| O | C | H16 | H17 | 120.0° | 120.0° |
| O | C | H16 | H18 | 120.0° | 120.0° |
| O | C | H17 | H18 | 120.0° | 120.0° |
| H1 | C4 | C3 | H14 | 0.5° | 0.3° |
| H4 | C17 | C18 | H10 | 0.1° | 0.1° |
| H5 | C20 | C19 | H9 | 0.3° | 0.0° |
| H9 | C19 | C18 | H10 | 0.4° | 0.0° |
| H14 | C3 | C2 | H15 | 0.2° | 0.0° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
