2OI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C18 | sing | 1.74Å | 1.74Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | N12 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | C4 | doub | 1.34Å | 1.37Å | Aromatic |
| N12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.49Å | 1.50Å | |
| C4 | C3 | sing | 1.42Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.50Å | 1.53Å | |
| C11 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| O22 | C10 | sing | 1.36Å | 1.38Å | |
| O22 | C23 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | N7 | sing | 1.44Å | 1.50Å | |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.46Å | 1.50Å | |
| C2 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| N7 | C1 | sing | 1.35Å | 1.35Å | |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | O21 | doub | 1.22Å | 1.23Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| N7 | H15 | sing | 0.97Å | 1.00Å | |
| N12 | H16 | sing | 0.97Å | 1.00Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C18 | C19 | 119.6° | 120.0° |
| CL | C18 | C17 | 119.1° | 120.0° |
| C18 | C19 | C20 | 119.0° | 120.0° |
| C19 | C18 | C17 | 121.3° | 120.0° |
| C18 | C19 | H17 | 120.5° | 120.0° |
| C19 | C20 | C15 | 120.9° | 120.0° |
| C19 | C20 | H9 | 119.6° | 120.0° |
| C20 | C19 | H17 | 120.5° | 120.0° |
| C18 | C17 | C16 | 119.0° | 120.0° |
| C18 | C17 | H8 | 120.5° | 120.0° |
| C20 | C15 | C16 | 118.6° | 120.0° |
| C20 | C15 | C14 | 121.0° | 120.0° |
| C15 | C20 | H9 | 119.6° | 120.1° |
| C17 | C16 | C15 | 121.1° | 120.0° |
| C17 | C16 | H7 | 119.4° | 120.0° |
| C16 | C17 | H8 | 120.5° | 120.0° |
| C16 | C15 | C14 | 120.4° | 120.0° |
| C15 | C16 | H7 | 119.4° | 120.0° |
| C15 | C14 | C13 | 115.9° | 109.5° |
| C15 | C14 | H5 | 107.9° | 109.5° |
| C15 | C14 | H6 | 107.9° | 109.4° |
| C14 | C13 | N12 | 118.6° | 125.2° |
| C14 | C13 | C4 | 131.7° | 125.1° |
| C13 | C14 | H5 | 107.9° | 109.5° |
| C13 | C14 | H6 | 107.9° | 109.5° |
| N12 | C13 | C4 | 109.7° | 109.7° |
| C13 | N12 | C11 | 109.2° | 108.8° |
| C13 | N12 | H16 | 125.4° | 125.6° |
| C13 | C4 | C5 | 130.4° | 128.5° |
| C13 | C4 | C3 | 106.6° | 107.7° |
| N12 | C11 | C3 | 108.1° | 107.0° |
| N12 | C11 | C10 | 128.1° | 133.5° |
| C11 | N12 | H16 | 125.4° | 125.6° |
| C5 | C4 | C3 | 122.7° | 123.8° |
| C4 | C5 | C6 | 104.9° | 112.3° |
| C4 | C5 | H13 | 110.6° | 108.9° |
| C4 | C5 | H14 | 110.6° | 108.9° |
| C4 | C3 | C11 | 106.4° | 106.5° |
| C4 | C3 | C2 | 135.8° | 133.3° |
| C5 | C6 | N7 | 117.2° | 113.8° |
| C5 | C6 | H1 | 107.5° | 108.5° |
| C5 | C6 | H2 | 107.5° | 108.6° |
| C6 | C5 | H13 | 110.6° | 108.9° |
| C6 | C5 | H14 | 110.6° | 109.0° |
| C3 | C11 | C10 | 123.8° | 119.5° |
| C11 | C3 | C2 | 117.8° | 120.2° |
| C11 | C10 | O22 | 115.5° | 120.1° |
| C11 | C10 | C9 | 117.7° | 119.8° |
| C10 | O22 | C23 | 118.0° | 117.0° |
| O22 | C10 | C9 | 126.8° | 120.1° |
| O22 | C23 | H10 | 109.5° | 109.5° |
| O22 | C23 | H11 | 109.5° | 109.5° |
| O22 | C23 | H12 | 109.5° | 109.4° |
| C3 | C2 | C1 | 127.4° | 121.8° |
| C3 | C2 | C8 | 117.9° | 118.5° |
| C6 | N7 | C1 | 116.3° | 122.5° |
| N7 | C6 | H1 | 107.5° | 108.6° |
| N7 | C6 | H2 | 107.5° | 108.7° |
| C6 | N7 | H15 | 121.8° | 118.7° |
| C10 | C9 | C8 | 119.9° | 120.9° |
| C10 | C9 | H4 | 120.1° | 119.5° |
| C1 | C2 | C8 | 114.7° | 119.7° |
| C2 | C1 | N7 | 120.9° | 126.0° |
| C2 | C1 | O21 | 117.6° | 117.0° |
| C2 | C8 | C9 | 122.9° | 120.6° |
| C2 | C8 | H3 | 118.5° | 119.7° |
| N7 | C1 | O21 | 121.5° | 117.0° |
| C1 | N7 | H15 | 121.8° | 118.8° |
| C9 | C8 | H3 | 118.5° | 119.7° |
| C8 | C9 | H4 | 120.0° | 119.6° |
| H1 | C6 | H2 | 109.5° | 108.6° |
| H5 | C14 | H6 | 109.4° | 109.4° |
| H10 | C23 | H11 | 109.4° | 109.5° |
| H10 | C23 | H12 | 109.5° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H13 | C5 | H14 | 109.4° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C18 | C19 | C17 | 178.9° | 179.5° |
| CL | C18 | C19 | C20 | 179.6° | 179.7° |
| CL | C18 | C17 | C16 | 179.7° | 180.0° |
| CL | C18 | C17 | H8 | 0.3° | 0.1° |
| CL | C18 | C19 | H17 | 0.3° | 0.4° |
| C18 | C19 | C20 | H17 | 180.0° | 179.3° |
| C18 | C19 | C20 | C15 | 0.3° | 0.5° |
| C19 | C18 | C17 | C16 | 0.7° | 0.5° |
| C19 | C18 | C17 | H8 | 179.3° | 179.5° |
| C18 | C19 | C20 | H9 | 179.7° | 179.5° |
| C20 | C19 | C18 | C17 | 0.7° | 0.8° |
| C19 | C20 | C15 | H9 | 180.0° | 180.0° |
| C19 | C20 | C15 | C16 | 1.3° | 0.0° |
| C19 | C20 | C15 | C14 | 176.8° | 179.8° |
| C18 | C17 | C16 | H8 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.0° |
| C18 | C17 | C16 | H7 | 179.7° | 180.0° |
| C17 | C18 | C19 | H17 | 179.3° | 180.0° |
| C20 | C15 | C16 | C17 | 1.3° | 0.3° |
| C20 | C15 | C16 | C14 | 178.1° | 179.7° |
| C20 | C15 | C14 | C13 | 97.0° | 90.3° |
| C20 | C15 | C14 | H5 | 23.9° | 29.8° |
| C20 | C15 | C14 | H6 | 142.0° | 149.7° |
| C20 | C15 | C16 | H7 | 178.7° | 179.7° |
| C15 | C20 | C19 | H17 | 179.7° | 179.8° |
| C17 | C16 | C15 | H7 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 176.8° | 180.0° |
| C16 | C15 | C14 | C13 | 81.0° | 90.0° |
| C16 | C15 | C14 | H5 | 158.1° | 150.0° |
| C16 | C15 | C14 | H6 | 40.0° | 30.0° |
| C15 | C16 | C17 | H8 | 179.7° | 180.0° |
| C16 | C15 | C20 | H9 | 178.7° | 180.0° |
| C15 | C14 | C13 | H5 | 120.9° | 120.1° |
| C15 | C14 | C13 | H6 | 121.0° | 120.0° |
| C15 | C14 | C13 | N12 | 75.6° | 95.0° |
| C15 | C14 | C13 | C4 | 105.6° | 85.0° |
| C15 | C14 | H5 | H6 | 117.1° | 120.0° |
| C14 | C15 | C16 | H7 | 3.2° | 0.0° |
| C14 | C15 | C20 | H9 | 3.3° | 0.3° |
| C14 | C13 | N12 | C4 | 179.1° | 180.0° |
| C14 | C13 | N12 | C11 | 178.2° | 178.7° |
| C14 | C13 | C4 | C5 | 7.8° | 2.4° |
| C14 | C13 | C4 | C3 | 177.6° | 177.7° |
| C13 | C14 | H5 | H6 | 117.1° | 120.0° |
| C14 | C13 | N12 | H16 | 1.8° | 1.3° |
| C13 | N12 | C11 | H16 | 180.0° | 179.9° |
| N12 | C13 | C4 | C5 | 173.3° | 177.7° |
| N12 | C13 | C4 | C3 | 1.3° | 2.3° |
| C13 | N12 | C11 | C3 | 0.0° | 4.4° |
| C13 | N12 | C11 | C10 | 180.0° | 175.7° |
| N12 | C13 | C14 | H5 | 45.4° | 145.0° |
| N12 | C13 | C14 | H6 | 163.5° | 25.0° |
| C4 | C13 | N12 | C11 | 0.9° | 1.3° |
| C13 | C4 | C5 | C3 | 173.9° | 180.0° |
| C13 | C4 | C5 | C6 | 146.0° | 149.9° |
| C13 | C4 | C3 | C11 | 1.3° | 5.0° |
| C13 | C4 | C3 | C2 | 178.0° | 174.9° |
| C4 | C13 | C14 | H5 | 133.4° | 35.0° |
| C4 | C13 | C14 | H6 | 15.3° | 155.0° |
| C13 | C4 | C5 | H13 | 94.7° | 89.4° |
| C13 | C4 | C5 | H14 | 26.7° | 29.2° |
| C4 | C13 | N12 | H16 | 179.1° | 178.6° |
| N12 | C11 | C3 | C4 | 0.8° | 5.7° |
| N12 | C11 | C3 | C10 | 179.9° | 179.9° |
| N12 | C11 | C10 | O22 | 0.1° | 0.1° |
| N12 | C11 | C3 | C2 | 178.7° | 174.2° |
| N12 | C11 | C10 | C9 | 179.6° | 179.8° |
| C4 | C5 | C6 | H13 | 119.3° | 120.7° |
| C4 | C5 | C6 | H14 | 119.3° | 120.7° |
| C5 | C4 | C3 | C11 | 173.9° | 175.0° |
| C5 | C4 | C3 | C2 | 6.8° | 5.1° |
| C4 | C5 | C6 | N7 | 85.5° | 77.7° |
| C4 | C5 | C6 | H1 | 153.4° | 161.3° |
| C4 | C5 | C6 | H2 | 35.6° | 43.5° |
| C4 | C5 | H13 | H14 | 122.1° | 118.6° |
| C3 | C4 | C5 | C6 | 27.9° | 30.1° |
| C4 | C3 | C11 | C2 | 179.5° | 179.9° |
| C4 | C3 | C11 | C10 | 179.2° | 174.4° |
| C4 | C3 | C2 | C1 | 0.4° | 9.7° |
| C4 | C3 | C2 | C8 | 179.4° | 171.9° |
| C3 | C4 | C5 | H13 | 91.4° | 90.7° |
| C3 | C4 | C5 | H14 | 147.2° | 150.8° |
| C5 | C6 | N7 | H1 | 121.1° | 120.9° |
| C5 | C6 | N7 | H2 | 121.1° | 121.1° |
| C5 | C6 | N7 | C1 | 89.3° | 68.0° |
| C5 | C6 | H1 | H2 | 116.5° | 117.8° |
| C6 | C5 | H13 | H14 | 122.1° | 118.6° |
| C5 | C6 | N7 | H15 | 90.7° | 112.2° |
| C3 | C11 | C10 | O22 | 179.9° | 179.9° |
| C3 | C11 | C10 | C9 | 0.5° | 0.0° |
| C11 | C3 | C2 | C1 | 179.7° | 170.2° |
| C11 | C3 | C2 | C8 | 1.3° | 8.2° |
| C3 | C11 | N12 | H16 | 180.0° | 175.5° |
| C11 | C10 | O22 | C9 | 179.4° | 179.9° |
| C11 | C10 | O22 | C23 | 179.0° | 180.0° |
| C10 | C11 | C3 | C2 | 1.4° | 5.7° |
| C11 | C10 | C9 | C8 | 0.5° | 3.1° |
| C11 | C10 | C9 | H4 | 179.6° | 176.8° |
| C10 | C11 | N12 | H16 | 0.0° | 4.3° |
| O22 | C10 | C9 | C8 | 179.0° | 176.8° |
| O22 | C10 | C9 | H4 | 1.0° | 3.3° |
| C10 | O22 | C23 | H10 | 180.0° | 60.0° |
| C10 | O22 | C23 | H11 | 60.0° | 60.0° |
| C10 | O22 | C23 | H12 | 60.0° | 180.0° |
| C23 | O22 | C10 | C9 | 1.6° | 0.0° |
| O22 | C23 | H10 | H11 | 120.0° | 120.0° |
| O22 | C23 | H10 | H12 | 120.0° | 120.0° |
| O22 | C23 | H11 | H12 | 120.0° | 120.0° |
| C3 | C2 | C1 | C8 | 179.0° | 178.4° |
| C3 | C2 | C1 | N7 | 9.0° | 32.5° |
| C3 | C2 | C8 | C9 | 0.5° | 5.2° |
| C3 | C2 | C1 | O21 | 171.4° | 147.3° |
| C3 | C2 | C8 | H3 | 179.5° | 174.9° |
| C6 | N7 | C1 | C2 | 25.5° | 2.6° |
| C6 | N7 | C1 | H15 | 180.0° | 179.9° |
| C6 | N7 | C1 | O21 | 154.1° | 177.7° |
| N7 | C6 | H1 | H2 | 116.5° | 118.0° |
| N7 | C6 | C5 | H13 | 33.8° | 43.0° |
| N7 | C6 | C5 | H14 | 155.2° | 161.5° |
| C10 | C9 | C8 | C2 | 0.5° | 0.4° |
| C10 | C9 | C8 | H4 | 180.0° | 179.9° |
| C10 | C9 | C8 | H3 | 179.6° | 179.5° |
| C2 | C1 | N7 | O21 | 179.6° | 179.7° |
| C1 | C2 | C8 | C9 | 179.6° | 173.3° |
| C1 | C2 | C8 | H3 | 0.4° | 6.7° |
| C2 | C1 | N7 | H15 | 154.5° | 177.6° |
| C8 | C2 | C1 | N7 | 170.0° | 149.1° |
| C2 | C8 | C9 | H3 | 180.0° | 180.0° |
| C8 | C2 | C1 | O21 | 9.6° | 31.2° |
| C2 | C8 | C9 | H4 | 179.6° | 179.5° |
| C1 | N7 | C6 | H1 | 149.6° | 171.1° |
| C1 | N7 | C6 | H2 | 31.8° | 53.2° |
| O21 | C1 | N7 | H15 | 25.9° | 2.2° |
| H1 | C6 | C5 | H13 | 87.3° | 78.0° |
| H1 | C6 | C5 | H14 | 34.1° | 40.6° |
| H1 | C6 | N7 | H15 | 30.4° | 8.7° |
| H2 | C6 | C5 | H13 | 154.9° | 164.2° |
| H2 | C6 | C5 | H14 | 83.7° | 77.3° |
| H2 | C6 | N7 | H15 | 148.2° | 126.7° |
| H3 | C8 | C9 | H4 | 0.4° | 0.6° |
| H7 | C16 | C17 | H8 | 0.3° | 0.0° |
| H9 | C20 | C19 | H17 | 0.3° | 0.2° |
| H10 | C23 | H11 | H12 | 120.0° | 120.1° |
