O7I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C9 | sing | 1.34Å | 1.33Å | Aromatic |
| N2 | C1 | doub | 1.33Å | 1.33Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C2 | sing | 1.42Å | 1.40Å | Aromatic |
| C8 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.42Å | 1.39Å | Aromatic |
| C1 | C11 | sing | 1.48Å | 1.42Å | |
| C2 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | O1 | sing | 1.36Å | 1.36Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.36Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.55Å | 1.53Å | |
| C18 | C14 | sing | 1.54Å | 1.54Å | |
| C21 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C17 | C16 | sing | 1.55Å | 1.54Å | |
| C19 | C20 | sing | 1.48Å | 1.54Å | |
| O3 | C20 | doub | 1.22Å | 1.25Å | |
| C14 | C15 | sing | 1.54Å | 1.52Å | |
| C20 | O2 | sing | 1.35Å | 1.25Å | |
| C16 | C15 | sing | 1.54Å | 1.52Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | 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) |
| N1 | C10 | N2 | 122.5° | 123.0° |
| C10 | N1 | C9 | 120.4° | 120.4° |
| N1 | C10 | H9 | 118.8° | 118.5° |
| C10 | N2 | C1 | 121.0° | 121.5° |
| N2 | C10 | H9 | 118.8° | 118.5° |
| N1 | C9 | C8 | 120.2° | 121.9° |
| N1 | C9 | C2 | 118.1° | 118.7° |
| N2 | C1 | C2 | 117.9° | 118.2° |
| N2 | C1 | C11 | 116.1° | 120.9° |
| C8 | C9 | C2 | 121.8° | 119.4° |
| C9 | C8 | C5 | 119.5° | 119.4° |
| C9 | C8 | H8 | 120.3° | 120.3° |
| C9 | C2 | C1 | 120.1° | 118.1° |
| C9 | C2 | C3 | 118.1° | 119.9° |
| C8 | C5 | O1 | 125.1° | 119.6° |
| C8 | C5 | C4 | 118.4° | 120.7° |
| C5 | C8 | H8 | 120.3° | 120.3° |
| C7 | C6 | O1 | 104.9° | 109.5° |
| C7 | C6 | H3 | 110.6° | 109.5° |
| C7 | C6 | H4 | 110.6° | 109.4° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.4° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | O1 | C5 | 113.8° | 117.0° |
| O1 | C6 | H3 | 110.6° | 109.5° |
| O1 | C6 | H4 | 110.6° | 109.4° |
| C2 | C1 | C11 | 125.9° | 120.9° |
| C1 | C2 | C3 | 121.8° | 122.0° |
| C1 | C11 | C22 | 121.0° | 120.0° |
| C1 | C11 | C12 | 120.4° | 120.0° |
| C2 | C3 | C4 | 120.0° | 119.7° |
| C2 | C3 | H1 | 120.0° | 120.1° |
| O1 | C5 | C4 | 116.5° | 119.7° |
| C5 | C4 | C3 | 122.2° | 120.9° |
| C5 | C4 | H2 | 118.9° | 119.5° |
| C22 | C11 | C12 | 118.0° | 120.0° |
| C11 | C22 | C21 | 120.4° | 120.0° |
| C11 | C22 | H22 | 119.8° | 120.0° |
| C11 | C12 | C13 | 122.0° | 120.0° |
| C11 | C12 | H10 | 119.0° | 120.0° |
| C22 | C21 | C19 | 120.9° | 120.0° |
| C22 | C21 | H21 | 119.6° | 120.1° |
| C21 | C22 | H22 | 119.8° | 120.0° |
| C4 | C3 | H1 | 120.0° | 120.1° |
| C3 | C4 | H2 | 118.9° | 119.6° |
| C12 | C13 | C19 | 118.9° | 120.0° |
| C12 | C13 | C14 | 121.0° | 120.0° |
| C13 | C12 | H10 | 119.0° | 120.0° |
| C17 | C18 | C14 | 106.9° | 104.2° |
| C18 | C17 | C16 | 105.5° | 102.8° |
| C18 | C17 | H17 | 110.5° | 110.8° |
| C18 | C17 | H18 | 110.5° | 110.9° |
| C17 | C18 | H19 | 110.1° | 110.4° |
| C17 | C18 | H20 | 110.1° | 110.5° |
| C18 | C14 | C13 | 110.4° | 110.1° |
| C18 | C14 | C15 | 106.8° | 106.6° |
| C18 | C14 | H11 | 110.2° | 110.1° |
| C14 | C18 | H19 | 110.1° | 110.5° |
| C14 | C18 | H20 | 110.1° | 110.5° |
| C21 | C19 | C13 | 119.6° | 120.0° |
| C21 | C19 | C20 | 117.8° | 120.0° |
| C19 | C21 | H21 | 119.6° | 119.9° |
| C19 | C13 | C14 | 120.1° | 120.0° |
| C13 | C19 | C20 | 122.6° | 120.0° |
| C13 | C14 | C15 | 108.4° | 110.0° |
| C13 | C14 | H11 | 110.5° | 110.0° |
| C17 | C16 | C15 | 105.0° | 104.2° |
| C17 | C16 | H15 | 110.6° | 110.5° |
| C17 | C16 | H16 | 110.6° | 110.6° |
| C16 | C17 | H17 | 110.5° | 110.7° |
| C16 | C17 | H18 | 110.5° | 110.8° |
| C19 | C20 | O3 | 115.6° | 120.0° |
| C19 | C20 | O2 | 120.0° | 120.0° |
| O3 | C20 | O2 | 124.4° | 120.0° |
| C14 | C15 | C16 | 105.1° | 106.6° |
| C15 | C14 | H11 | 110.4° | 110.0° |
| C14 | C15 | H12 | 110.5° | 110.0° |
| C14 | C15 | H13 | 110.5° | 110.1° |
| C20 | O2 | H14 | 109.5° | 117.0° |
| C16 | C15 | H12 | 110.6° | 110.0° |
| C16 | C15 | H13 | 110.6° | 110.1° |
| C15 | C16 | H15 | 110.6° | 110.5° |
| C15 | C16 | H16 | 110.6° | 110.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.4° | 109.5° |
| H12 | C15 | H13 | 109.5° | 110.1° |
| H15 | C16 | H16 | 109.4° | 110.5° |
| H17 | C17 | H18 | 109.5° | 110.7° |
| H19 | C18 | H20 | 109.4° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C10 | N2 | H9 | 180.0° | 179.2° |
| N1 | C10 | N2 | C1 | 0.4° | 0.5° |
| C10 | N1 | C9 | C8 | 179.6° | 179.4° |
| C10 | N1 | C9 | C2 | 0.5° | 0.5° |
| N2 | C10 | N1 | C9 | 0.4° | 0.7° |
| C10 | N2 | C1 | C2 | 0.4° | 0.0° |
| C10 | N2 | C1 | C11 | 176.6° | 179.8° |
| N1 | C9 | C8 | C2 | 179.9° | 179.9° |
| N1 | C9 | C8 | C5 | 179.5° | 180.0° |
| N1 | C9 | C2 | C1 | 0.5° | 0.0° |
| N1 | C9 | C2 | C3 | 179.8° | 179.9° |
| N1 | C9 | C8 | H8 | 0.5° | 0.1° |
| C9 | N1 | C10 | H9 | 179.6° | 180.0° |
| N2 | C1 | C2 | C9 | 0.4° | 0.2° |
| N2 | C1 | C2 | C11 | 175.8° | 179.8° |
| N2 | C1 | C2 | C3 | 179.9° | 179.7° |
| N2 | C1 | C11 | C22 | 36.0° | 44.4° |
| N2 | C1 | C11 | C12 | 135.1° | 135.4° |
| C1 | N2 | C10 | H9 | 179.7° | 179.7° |
| C9 | C8 | C5 | H8 | 180.0° | 179.9° |
| C8 | C9 | C2 | C1 | 179.6° | 179.9° |
| C8 | C9 | C2 | C3 | 0.0° | 0.0° |
| C9 | C8 | C5 | O1 | 179.5° | 180.0° |
| C9 | C8 | C5 | C4 | 0.1° | 0.1° |
| C2 | C9 | C8 | C5 | 0.6° | 0.1° |
| C9 | C2 | C1 | C3 | 179.6° | 179.9° |
| C9 | C2 | C1 | C11 | 176.2° | 180.0° |
| C9 | C2 | C3 | C4 | 1.3° | 0.0° |
| C9 | C2 | C3 | H1 | 178.7° | 179.9° |
| C2 | C9 | C8 | H8 | 179.4° | 180.0° |
| C8 | C5 | O1 | C6 | 11.3° | 180.0° |
| C8 | C5 | O1 | C4 | 179.6° | 179.9° |
| C8 | C5 | C4 | C3 | 1.4° | 0.1° |
| C8 | C5 | C4 | H2 | 178.6° | 180.0° |
| C7 | C6 | O1 | H3 | 119.3° | 120.1° |
| C7 | C6 | O1 | H4 | 119.3° | 119.9° |
| C7 | C6 | O1 | C5 | 174.7° | 180.0° |
| C7 | C6 | H3 | H4 | 122.1° | 120.0° |
| C6 | C7 | H5 | H6 | 120.0° | 120.0° |
| C6 | C7 | H5 | H7 | 120.0° | 120.1° |
| C6 | C7 | H6 | H7 | 120.0° | 120.0° |
| C6 | O1 | C5 | C4 | 169.2° | 0.0° |
| O1 | C6 | H3 | H4 | 122.1° | 119.9° |
| O1 | C6 | C7 | H5 | 180.0° | 60.0° |
| O1 | C6 | C7 | H6 | 60.0° | 60.0° |
| O1 | C6 | C7 | H7 | 60.0° | 180.0° |
| C2 | C1 | C11 | C22 | 148.1° | 135.4° |
| C2 | C1 | C11 | C12 | 40.7° | 44.8° |
| C1 | C2 | C3 | C4 | 178.3° | 179.9° |
| C1 | C2 | C3 | H1 | 1.7° | 0.1° |
| C11 | C1 | C2 | C3 | 4.1° | 0.1° |
| C1 | C11 | C22 | C12 | 171.3° | 179.8° |
| C1 | C11 | C22 | C21 | 176.4° | 179.7° |
| C1 | C11 | C12 | C13 | 176.6° | 180.0° |
| C1 | C11 | C12 | H10 | 3.4° | 0.1° |
| C1 | C11 | C22 | H22 | 3.6° | 0.1° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | H2 | 177.9° | 179.9° |
| O1 | C5 | C4 | C3 | 178.2° | 180.0° |
| O1 | C5 | C4 | H2 | 1.8° | 0.1° |
| C5 | O1 | C6 | H3 | 66.0° | 60.0° |
| C5 | O1 | C6 | H4 | 55.5° | 60.0° |
| O1 | C5 | C8 | H8 | 0.5° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 177.9° | 179.9° |
| C4 | C5 | C8 | H8 | 179.9° | 180.0° |
| C11 | C22 | C21 | H22 | 180.0° | 179.8° |
| C22 | C11 | C12 | C13 | 5.2° | 0.2° |
| C11 | C22 | C21 | C19 | 2.3° | 0.5° |
| C22 | C11 | C12 | H10 | 174.8° | 179.7° |
| C11 | C22 | C21 | H21 | 177.7° | 179.7° |
| C12 | C11 | C22 | C21 | 5.1° | 0.5° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C19 | 2.4° | 0.0° |
| C11 | C12 | C13 | C14 | 176.5° | 179.9° |
| C12 | C11 | C22 | H22 | 174.9° | 179.7° |
| C22 | C21 | C19 | H21 | 180.0° | 179.8° |
| C22 | C21 | C19 | C13 | 0.6° | 0.2° |
| C22 | C21 | C19 | C20 | 179.4° | 179.7° |
| C12 | C13 | C14 | C18 | 49.5° | 51.2° |
| C12 | C13 | C19 | C21 | 0.6° | 0.0° |
| C12 | C13 | C19 | C14 | 179.0° | 179.9° |
| C12 | C13 | C19 | C20 | 179.3° | 180.0° |
| C12 | C13 | C14 | C15 | 67.1° | 66.0° |
| C12 | C13 | C14 | H11 | 171.7° | 172.6° |
| C17 | C18 | C14 | H19 | 119.6° | 118.6° |
| C17 | C18 | C14 | H20 | 119.6° | 118.7° |
| C17 | C18 | C14 | C13 | 123.9° | 142.9° |
| C18 | C17 | C16 | H17 | 119.4° | 118.3° |
| C18 | C17 | C16 | H18 | 119.4° | 118.5° |
| C17 | C18 | C14 | C15 | 6.3° | 23.6° |
| C18 | C17 | C16 | C15 | 29.2° | 37.9° |
| C17 | C18 | C14 | H11 | 113.7° | 95.7° |
| C18 | C17 | C16 | H15 | 148.5° | 156.6° |
| C18 | C17 | C16 | H16 | 90.2° | 80.8° |
| C18 | C17 | H17 | H18 | 121.9° | 123.5° |
| C17 | C18 | H19 | H20 | 121.2° | 122.6° |
| C18 | C14 | C13 | C19 | 131.6° | 128.8° |
| C18 | C14 | C13 | C15 | 116.6° | 117.2° |
| C18 | C14 | C13 | H11 | 122.2° | 121.5° |
| C14 | C18 | C17 | C16 | 14.0° | 37.9° |
| C18 | C14 | C15 | H11 | 119.8° | 119.3° |
| C18 | C14 | C15 | C16 | 24.4° | 0.0° |
| C18 | C14 | C15 | H12 | 143.7° | 119.2° |
| C18 | C14 | C15 | H13 | 94.9° | 119.3° |
| C14 | C18 | C17 | H17 | 105.3° | 80.4° |
| C14 | C18 | C17 | H18 | 133.4° | 156.3° |
| C14 | C18 | H19 | H20 | 121.2° | 122.6° |
| C21 | C19 | C13 | C20 | 178.7° | 180.0° |
| C21 | C19 | C13 | C14 | 179.5° | 179.9° |
| C21 | C19 | C20 | O3 | 50.5° | 139.0° |
| C21 | C19 | C20 | O2 | 127.7° | 41.0° |
| C19 | C21 | C22 | H22 | 177.7° | 179.7° |
| C13 | C19 | C20 | O3 | 128.3° | 41.0° |
| C19 | C13 | C14 | C15 | 111.8° | 114.0° |
| C13 | C19 | C20 | O2 | 53.5° | 138.9° |
| C19 | C13 | C12 | H10 | 177.6° | 180.0° |
| C19 | C13 | C14 | H11 | 9.3° | 7.3° |
| C13 | C19 | C21 | H21 | 179.4° | 180.0° |
| C14 | C13 | C19 | C20 | 1.7° | 0.0° |
| C13 | C14 | C15 | H11 | 121.2° | 121.3° |
| C13 | C14 | C15 | C16 | 143.4° | 119.3° |
| C14 | C13 | C12 | H10 | 3.5° | 0.0° |
| C13 | C14 | C15 | H12 | 97.3° | 121.4° |
| C13 | C14 | C15 | H13 | 24.0° | 0.0° |
| C13 | C14 | C18 | H19 | 116.5° | 24.2° |
| C13 | C14 | C18 | H20 | 4.3° | 98.4° |
| C17 | C16 | C15 | C14 | 33.1° | 23.6° |
| C17 | C16 | C15 | H15 | 119.3° | 118.7° |
| C17 | C16 | C15 | H16 | 119.3° | 118.8° |
| C17 | C16 | C15 | H12 | 152.4° | 95.7° |
| C17 | C16 | C15 | H13 | 86.2° | 142.9° |
| C17 | C16 | H15 | H16 | 122.0° | 122.6° |
| C16 | C17 | H17 | H18 | 121.8° | 123.2° |
| C16 | C17 | C18 | H19 | 105.6° | 80.8° |
| C16 | C17 | C18 | H20 | 133.7° | 156.6° |
| C19 | C20 | O3 | O2 | 178.1° | 180.0° |
| C19 | C20 | O2 | H14 | 178.0° | 180.0° |
| C20 | C19 | C21 | H21 | 0.6° | 0.1° |
| O3 | C20 | O2 | H14 | 0.0° | 0.0° |
| C14 | C15 | C16 | H12 | 119.3° | 119.2° |
| C14 | C15 | C16 | H13 | 119.3° | 119.3° |
| C14 | C15 | H12 | H13 | 122.0° | 121.5° |
| C14 | C15 | C16 | H15 | 152.5° | 142.3° |
| C14 | C15 | C16 | H16 | 86.2° | 95.2° |
| C15 | C14 | C18 | H19 | 125.9° | 95.0° |
| C15 | C14 | C18 | H20 | 113.3° | 142.3° |
| C16 | C15 | C14 | H11 | 95.4° | 119.3° |
| C16 | C15 | H12 | H13 | 122.0° | 121.4° |
| C15 | C16 | H15 | H16 | 122.1° | 122.6° |
| C15 | C16 | C17 | H17 | 90.2° | 80.4° |
| C15 | C16 | C17 | H18 | 148.6° | 156.4° |
| H1 | C3 | C4 | H2 | 2.1° | 0.0° |
| H3 | C6 | C7 | H5 | 60.7° | 180.0° |
| H3 | C6 | C7 | H6 | 59.3° | 60.0° |
| H3 | C6 | C7 | H7 | 179.3° | 59.9° |
| H4 | C6 | C7 | H5 | 60.8° | 60.0° |
| H4 | C6 | C7 | H6 | 179.2° | 180.0° |
| H4 | C6 | C7 | H7 | 59.3° | 60.1° |
| H5 | C7 | H6 | H7 | 120.0° | 120.0° |
| H11 | C14 | C15 | H12 | 23.9° | 0.1° |
| H11 | C14 | C15 | H13 | 145.3° | 121.3° |
| H11 | C14 | C18 | H19 | 5.9° | 145.7° |
| H11 | C14 | C18 | H20 | 126.7° | 23.0° |
| H12 | C15 | C16 | H15 | 88.2° | 23.0° |
| H12 | C15 | C16 | H16 | 33.1° | 145.6° |
| H13 | C15 | C16 | H15 | 33.2° | 98.4° |
| H13 | C15 | C16 | H16 | 154.6° | 24.1° |
| H15 | C16 | C17 | H17 | 29.1° | 38.3° |
| H15 | C16 | C17 | H18 | 92.1° | 84.9° |
| H16 | C16 | C17 | H17 | 150.5° | 160.9° |
| H16 | C16 | C17 | H18 | 29.2° | 37.7° |
| H17 | C17 | C18 | H19 | 135.1° | 160.9° |
| H17 | C17 | C18 | H20 | 14.3° | 38.3° |
| H18 | C17 | C18 | H19 | 13.8° | 37.7° |
| H18 | C17 | C18 | H20 | 107.0° | 85.0° |
| H21 | C21 | C22 | H22 | 2.3° | 0.1° |
