O4I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | N1 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C17 | sing | 1.53Å | 1.52Å | |
| C14 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C15 | sing | 1.35Å | 1.33Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C16 | CL2 | sing | 1.80Å | 1.77Å | |
| C15 | O3 | doub | 1.21Å | 1.30Å | |
| N1 | C18 | sing | 1.47Å | 1.48Å | |
| N1 | C10 | sing | 1.35Å | 1.37Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| O2 | C10 | doub | 1.21Å | 1.24Å | |
| C10 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O1 | sing | 1.43Å | 1.45Å | |
| O1 | C4 | sing | 1.36Å | 1.38Å | |
| C9 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | CL1 | sing | 1.74Å | 1.73Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | N1 | 111.0° | 108.8° |
| C11 | C12 | C13 | 111.4° | 109.3° |
| C12 | C11 | H11 | 109.1° | 109.6° |
| C12 | C11 | H12 | 109.1° | 109.6° |
| C11 | C12 | H13 | 109.0° | 109.5° |
| C11 | C12 | H14 | 109.0° | 109.4° |
| C11 | N1 | C18 | 113.6° | 118.7° |
| C11 | N1 | C10 | 121.4° | 120.6° |
| N1 | C11 | H11 | 109.1° | 109.6° |
| N1 | C11 | H12 | 109.1° | 109.6° |
| C12 | C13 | C14 | 109.2° | 109.5° |
| C12 | C13 | C17 | 110.9° | 109.5° |
| C13 | C12 | H13 | 109.0° | 109.5° |
| C13 | C12 | H14 | 109.0° | 109.5° |
| C12 | C13 | H15 | 108.5° | 109.5° |
| C14 | C13 | C17 | 111.4° | 109.5° |
| C13 | C14 | N2 | 112.6° | 109.5° |
| C14 | C13 | H15 | 108.4° | 109.5° |
| C13 | C14 | H16 | 108.7° | 109.5° |
| C13 | C14 | H17 | 108.7° | 109.5° |
| C13 | C17 | C18 | 111.7° | 109.3° |
| C17 | C13 | H15 | 108.4° | 109.4° |
| C13 | C17 | H21 | 108.9° | 109.4° |
| C13 | C17 | H22 | 108.9° | 109.6° |
| C14 | N2 | C15 | 122.5° | 120.0° |
| N2 | C14 | H16 | 108.7° | 109.5° |
| N2 | C14 | H17 | 108.7° | 109.5° |
| C14 | N2 | H18 | 118.7° | 120.0° |
| N2 | C15 | C16 | 114.0° | 120.0° |
| N2 | C15 | O3 | 123.2° | 120.0° |
| C15 | N2 | H18 | 118.8° | 120.0° |
| C15 | C16 | CL2 | 117.2° | 109.4° |
| C16 | C15 | O3 | 122.8° | 120.0° |
| C15 | C16 | H19 | 107.5° | 109.5° |
| C15 | C16 | H20 | 107.5° | 109.5° |
| CL2 | C16 | H19 | 107.5° | 109.5° |
| CL2 | C16 | H20 | 107.5° | 109.5° |
| C18 | N1 | C10 | 124.9° | 120.7° |
| N1 | C18 | C17 | 111.1° | 108.8° |
| N1 | C18 | H23 | 109.0° | 109.6° |
| N1 | C18 | H24 | 109.1° | 109.5° |
| N1 | C10 | O2 | 120.5° | 120.0° |
| N1 | C10 | C2 | 122.4° | 120.0° |
| C18 | C17 | H21 | 108.9° | 109.5° |
| C18 | C17 | H22 | 108.9° | 109.5° |
| C17 | C18 | H23 | 109.1° | 109.4° |
| C17 | C18 | H24 | 109.1° | 109.8° |
| O2 | C10 | C2 | 117.0° | 120.0° |
| C10 | C2 | C1 | 112.6° | 109.5° |
| C10 | C2 | C3 | 110.5° | 109.5° |
| C10 | C2 | O1 | 112.6° | 109.5° |
| C1 | C2 | C3 | 110.4° | 109.5° |
| C1 | C2 | O1 | 105.6° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C3 | C2 | O1 | 104.8° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | O1 | C4 | 126.7° | 117.0° |
| O1 | C4 | C9 | 123.7° | 120.1° |
| O1 | C4 | C5 | 115.9° | 120.0° |
| C4 | C9 | C8 | 119.7° | 120.0° |
| C9 | C4 | C5 | 120.4° | 119.9° |
| C4 | C9 | H10 | 120.2° | 120.0° |
| C9 | C8 | C7 | 119.1° | 120.1° |
| C9 | C8 | H9 | 120.5° | 120.0° |
| C8 | C9 | H10 | 120.1° | 120.0° |
| C4 | C5 | C6 | 120.1° | 119.9° |
| C4 | C5 | H7 | 119.9° | 120.0° |
| C8 | C7 | C6 | 122.2° | 120.1° |
| C8 | C7 | CL1 | 117.8° | 120.0° |
| C7 | C8 | H9 | 120.4° | 120.0° |
| C5 | C6 | C7 | 118.5° | 120.0° |
| C6 | C5 | H7 | 120.0° | 120.0° |
| C5 | C6 | H8 | 120.8° | 119.9° |
| C6 | C7 | CL1 | 119.9° | 120.0° |
| C7 | C6 | H8 | 120.7° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.4° | 109.7° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.4° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| H21 | C17 | H22 | 109.4° | 109.5° |
| H23 | C18 | H24 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | N1 | H11 | 120.2° | 119.8° |
| C12 | C11 | N1 | H12 | 120.2° | 119.8° |
| C11 | C12 | C13 | H13 | 120.3° | 120.0° |
| C11 | C12 | C13 | H14 | 120.3° | 119.9° |
| C11 | C12 | C13 | C14 | 177.6° | 178.6° |
| C11 | C12 | C13 | C17 | 54.5° | 61.4° |
| C12 | C11 | N1 | C18 | 56.5° | 53.7° |
| C12 | C11 | N1 | C10 | 121.9° | 126.7° |
| C12 | C11 | H11 | H12 | 119.3° | 120.4° |
| C11 | C12 | H13 | H14 | 119.1° | 120.0° |
| C11 | C12 | C13 | H15 | 64.4° | 58.6° |
| N1 | C11 | C12 | C13 | 56.0° | 54.7° |
| C11 | N1 | C18 | C10 | 178.4° | 179.7° |
| C11 | N1 | C18 | C17 | 54.3° | 53.6° |
| C11 | N1 | C10 | O2 | 4.1° | 173.1° |
| C11 | N1 | C10 | C2 | 177.5° | 7.0° |
| N1 | C11 | H11 | H12 | 119.3° | 120.4° |
| N1 | C11 | C12 | H13 | 64.3° | 65.3° |
| N1 | C11 | C12 | H14 | 176.3° | 174.6° |
| C11 | N1 | C18 | H23 | 66.0° | 65.9° |
| C11 | N1 | C18 | H24 | 174.5° | 173.6° |
| C12 | C13 | C14 | C17 | 122.8° | 120.1° |
| C12 | C13 | C14 | H15 | 118.0° | 120.0° |
| C12 | C13 | C17 | H15 | 119.0° | 120.0° |
| C12 | C13 | C14 | N2 | 175.0° | 175.0° |
| C12 | C13 | C17 | C18 | 52.3° | 61.4° |
| C13 | C12 | C11 | H11 | 64.3° | 174.5° |
| C13 | C12 | C11 | H12 | 176.2° | 65.1° |
| C13 | C12 | H13 | H14 | 119.1° | 120.1° |
| C12 | C13 | C14 | H16 | 64.6° | 65.0° |
| C12 | C13 | C14 | H17 | 54.5° | 55.0° |
| C12 | C13 | C17 | H21 | 68.0° | 58.6° |
| C12 | C13 | C17 | H22 | 172.7° | 178.6° |
| C14 | C13 | C17 | H15 | 119.2° | 120.0° |
| C13 | C14 | N2 | H16 | 120.5° | 120.0° |
| C13 | C14 | N2 | H17 | 120.5° | 120.0° |
| C13 | C14 | N2 | C15 | 167.9° | 180.0° |
| C14 | C13 | C17 | C18 | 174.2° | 178.6° |
| C14 | C13 | C12 | H13 | 57.3° | 61.4° |
| C14 | C13 | C12 | H14 | 62.1° | 58.7° |
| C13 | C14 | H16 | H17 | 118.6° | 120.0° |
| C13 | C14 | N2 | H18 | 12.1° | 0.0° |
| C14 | C13 | C17 | H21 | 53.8° | 61.5° |
| C14 | C13 | C17 | H22 | 65.5° | 58.6° |
| C17 | C13 | C14 | N2 | 62.2° | 64.9° |
| C13 | C17 | C18 | N1 | 51.7° | 54.6° |
| C13 | C17 | C18 | H21 | 120.4° | 119.9° |
| C13 | C17 | C18 | H22 | 120.4° | 120.0° |
| C17 | C13 | C12 | H13 | 65.8° | 58.6° |
| C17 | C13 | C12 | H14 | 174.8° | 178.7° |
| C17 | C13 | C14 | H16 | 58.3° | 55.1° |
| C17 | C13 | C14 | H17 | 177.3° | 175.1° |
| C13 | C17 | H21 | H22 | 119.0° | 120.1° |
| C13 | C17 | C18 | H23 | 68.5° | 65.0° |
| C13 | C17 | C18 | H24 | 172.0° | 174.5° |
| C14 | N2 | C15 | H18 | 180.0° | 180.0° |
| C14 | N2 | C15 | C16 | 170.9° | 180.0° |
| C14 | N2 | C15 | O3 | 6.5° | 0.0° |
| N2 | C14 | C13 | H15 | 57.0° | 55.0° |
| N2 | C14 | H16 | H17 | 118.6° | 120.0° |
| N2 | C15 | C16 | O3 | 177.4° | 180.0° |
| N2 | C15 | C16 | CL2 | 31.6° | 180.0° |
| C15 | N2 | C14 | H16 | 47.5° | 60.0° |
| C15 | N2 | C14 | H17 | 71.6° | 60.0° |
| N2 | C15 | C16 | H19 | 152.8° | 60.0° |
| N2 | C15 | C16 | H20 | 89.5° | 60.0° |
| C15 | C16 | CL2 | H19 | 121.1° | 120.0° |
| C15 | C16 | CL2 | H20 | 121.1° | 120.0° |
| C16 | C15 | N2 | H18 | 9.1° | 0.0° |
| C15 | C16 | H19 | H20 | 116.4° | 120.0° |
| CL2 | C16 | C15 | O3 | 151.0° | 0.0° |
| CL2 | C16 | H19 | H20 | 116.5° | 120.0° |
| O3 | C15 | N2 | H18 | 173.5° | 180.0° |
| O3 | C15 | C16 | H19 | 29.8° | 120.0° |
| O3 | C15 | C16 | H20 | 87.9° | 120.0° |
| N1 | C18 | C17 | H23 | 120.3° | 119.7° |
| N1 | C18 | C17 | H24 | 120.3° | 119.8° |
| C18 | N1 | C10 | O2 | 174.1° | 6.6° |
| C18 | N1 | C10 | C2 | 4.3° | 173.4° |
| C18 | N1 | C11 | H11 | 63.7° | 173.4° |
| C18 | N1 | C11 | H12 | 176.8° | 66.2° |
| N1 | C18 | C17 | H21 | 68.6° | 65.3° |
| N1 | C18 | C17 | H22 | 172.1° | 174.7° |
| N1 | C18 | H23 | H24 | 119.2° | 120.3° |
| C10 | N1 | C18 | C17 | 124.1° | 126.7° |
| N1 | C10 | O2 | C2 | 178.5° | 180.0° |
| N1 | C10 | C2 | C1 | 68.8° | 70.0° |
| N1 | C10 | C2 | C3 | 167.2° | 170.0° |
| N1 | C10 | C2 | O1 | 50.5° | 50.0° |
| C10 | N1 | C11 | H11 | 117.9° | 6.9° |
| C10 | N1 | C11 | H12 | 1.7° | 113.5° |
| C10 | N1 | C18 | H23 | 115.6° | 113.7° |
| C10 | N1 | C18 | H24 | 3.8° | 6.7° |
| C18 | C17 | C13 | H15 | 66.6° | 58.7° |
| C18 | C17 | H21 | H22 | 118.9° | 120.1° |
| C17 | C18 | H23 | H24 | 119.2° | 120.5° |
| O2 | C10 | C2 | C1 | 112.7° | 110.0° |
| O2 | C10 | C2 | C3 | 11.2° | 10.0° |
| O2 | C10 | C2 | O1 | 128.0° | 130.0° |
| C10 | C2 | C1 | C3 | 124.0° | 120.0° |
| C10 | C2 | C1 | O1 | 123.3° | 120.0° |
| C10 | C2 | C3 | O1 | 121.5° | 120.0° |
| C10 | C2 | O1 | C4 | 53.1° | 59.9° |
| C10 | C2 | C1 | H1 | 180.0° | 55.0° |
| C10 | C2 | C1 | H2 | 60.0° | 64.9° |
| C10 | C2 | C1 | H3 | 60.0° | 175.1° |
| C10 | C2 | C3 | H4 | 180.0° | 173.8° |
| C10 | C2 | C3 | H5 | 60.0° | 66.1° |
| C10 | C2 | C3 | H6 | 60.0° | 53.8° |
| C1 | C2 | C3 | O1 | 113.2° | 120.0° |
| C1 | C2 | O1 | C4 | 176.3° | 179.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 54.8° | 53.8° |
| C1 | C2 | C3 | H5 | 65.2° | 173.9° |
| C1 | C2 | C3 | H6 | 174.8° | 66.2° |
| C3 | C2 | O1 | C4 | 67.1° | 60.0° |
| C3 | C2 | C1 | H1 | 56.0° | 65.0° |
| C3 | C2 | C1 | H2 | 176.0° | 175.1° |
| C3 | C2 | C1 | H3 | 64.0° | 55.1° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | O1 | C4 | C9 | 5.7° | 6.3° |
| C2 | O1 | C4 | C5 | 176.1° | 174.0° |
| O1 | C2 | C1 | H1 | 56.7° | 175.0° |
| O1 | C2 | C1 | H2 | 63.3° | 55.0° |
| O1 | C2 | C1 | H3 | 176.7° | 64.9° |
| O1 | C2 | C3 | H4 | 58.5° | 66.2° |
| O1 | C2 | C3 | H5 | 178.4° | 53.9° |
| O1 | C2 | C3 | H6 | 61.6° | 173.8° |
| O1 | C4 | C9 | C5 | 178.0° | 179.6° |
| O1 | C4 | C9 | C8 | 179.6° | 179.8° |
| O1 | C4 | C5 | C6 | 179.4° | 179.9° |
| O1 | C4 | C5 | H7 | 0.6° | 0.1° |
| O1 | C4 | C9 | H10 | 0.4° | 0.1° |
| C4 | C9 | C8 | H10 | 180.0° | 179.6° |
| C4 | C9 | C8 | C7 | 2.1° | 0.6° |
| C9 | C4 | C5 | C6 | 1.2° | 0.3° |
| C9 | C4 | C5 | H7 | 178.8° | 179.7° |
| C4 | C9 | C8 | H9 | 177.9° | 179.8° |
| C8 | C9 | C4 | C5 | 1.6° | 0.6° |
| C9 | C8 | C7 | H9 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 2.2° | 0.3° |
| C9 | C8 | C7 | CL1 | 179.1° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.3° | 0.0° |
| C4 | C5 | C6 | H8 | 178.7° | 180.0° |
| C5 | C4 | C9 | H10 | 178.4° | 179.8° |
| C8 | C7 | C6 | C5 | 1.9° | 0.0° |
| C8 | C7 | C6 | CL1 | 178.6° | 179.9° |
| C8 | C7 | C6 | H8 | 178.1° | 180.0° |
| C7 | C8 | C9 | H10 | 177.9° | 179.8° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | CL1 | 179.5° | 180.0° |
| C7 | C6 | C5 | H7 | 178.7° | 180.0° |
| C6 | C7 | C8 | H9 | 177.7° | 180.0° |
| CL1 | C7 | C6 | H8 | 0.5° | 0.0° |
| CL1 | C7 | C8 | H9 | 0.9° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C5 | C6 | H8 | 1.3° | 0.0° |
| H9 | C8 | C9 | H10 | 2.1° | 0.1° |
| H11 | C11 | C12 | H13 | 175.4° | 54.5° |
| H11 | C11 | C12 | H14 | 56.0° | 65.6° |
| H12 | C11 | C12 | H13 | 55.9° | 174.9° |
| H12 | C11 | C12 | H14 | 63.5° | 54.8° |
| H13 | C12 | C13 | H15 | 175.3° | 178.5° |
| H14 | C12 | C13 | H15 | 55.9° | 61.3° |
| H15 | C13 | C14 | H16 | 177.4° | 175.0° |
| H15 | C13 | C14 | H17 | 63.5° | 65.0° |
| H15 | C13 | C17 | H21 | 173.0° | 178.6° |
| H15 | C13 | C17 | H22 | 53.7° | 61.4° |
| H16 | C14 | N2 | H18 | 132.6° | 120.0° |
| H17 | C14 | N2 | H18 | 108.4° | 120.0° |
| H21 | C17 | C18 | H23 | 171.1° | 175.1° |
| H21 | C17 | C18 | H24 | 51.7° | 54.6° |
| H22 | C17 | C18 | H23 | 51.8° | 55.0° |
| H22 | C17 | C18 | H24 | 67.6° | 65.5° |
