O1I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| CL | C13 | sing | 1.74Å | 1.74Å | |
| O | C6 | doub | 1.21Å | 1.22Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C8 | sing | 1.43Å | 1.42Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.3° | 121.8° |
| N | C3 | C2 | 123.4° | 120.9° |
| N | C3 | H14 | 118.3° | 119.5° |
| N | C4 | C5 | 123.7° | 120.7° |
| N | C4 | H2 | 118.1° | 119.7° |
| C3 | C2 | C1 | 119.7° | 119.2° |
| C2 | C3 | H14 | 118.3° | 119.6° |
| C3 | C2 | H15 | 120.2° | 120.4° |
| C4 | C5 | C1 | 118.4° | 119.0° |
| C4 | C5 | N1 | 116.6° | 120.5° |
| C5 | C4 | H2 | 118.2° | 119.6° |
| C2 | C1 | C5 | 117.5° | 118.4° |
| C2 | C1 | C | 120.3° | 120.8° |
| C1 | C2 | H15 | 120.2° | 120.4° |
| C1 | C5 | N1 | 123.0° | 120.5° |
| C5 | C1 | C | 122.2° | 120.8° |
| C5 | N1 | C6 | 134.8° | 120.0° |
| C5 | N1 | H1 | 112.6° | 120.0° |
| C1 | C | H11 | 109.5° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| N1 | C6 | O | 122.8° | 120.0° |
| N1 | C6 | C7 | 114.7° | 120.0° |
| C6 | N1 | H1 | 112.6° | 120.0° |
| CL | C13 | C14 | 118.9° | 120.0° |
| CL | C13 | C12 | 119.4° | 120.0° |
| O | C6 | C7 | 122.2° | 120.0° |
| C6 | C7 | C9 | 109.0° | 109.5° |
| C6 | C7 | C8 | 112.7° | 109.5° |
| C6 | C7 | H3 | 107.0° | 109.5° |
| C13 | C14 | C9 | 119.6° | 120.0° |
| C14 | C13 | C12 | 121.7° | 120.0° |
| C13 | C14 | H9 | 120.2° | 120.0° |
| C14 | C9 | C7 | 119.3° | 120.0° |
| C14 | C9 | C10 | 119.0° | 120.0° |
| C9 | C14 | H9 | 120.2° | 120.0° |
| C13 | C12 | C11 | 118.7° | 120.0° |
| C13 | C12 | H7 | 120.6° | 120.1° |
| C9 | C7 | C8 | 113.7° | 109.5° |
| C7 | C9 | C10 | 121.6° | 120.0° |
| C9 | C7 | H3 | 107.1° | 109.5° |
| C7 | C8 | O1 | 109.9° | 109.5° |
| C8 | C7 | H3 | 107.0° | 109.5° |
| C7 | C8 | H4 | 109.4° | 109.5° |
| C7 | C8 | H5 | 109.4° | 109.5° |
| C9 | C10 | C11 | 120.7° | 120.1° |
| C9 | C10 | H6 | 119.7° | 119.9° |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C11 | C12 | H7 | 120.7° | 119.9° |
| C12 | C11 | H8 | 119.9° | 120.1° |
| O1 | C8 | H4 | 109.3° | 109.5° |
| O1 | C8 | H5 | 109.4° | 109.5° |
| C8 | O1 | H10 | 109.5° | 114.0° |
| C11 | C10 | H6 | 119.6° | 120.0° |
| C10 | C11 | H8 | 119.9° | 120.0° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H11 | C | H12 | 109.4° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H14 | 180.0° | 179.5° |
| C3 | N | C4 | C5 | 2.7° | 0.0° |
| N | C3 | C2 | C1 | 0.2° | 0.8° |
| C3 | N | C4 | H2 | 177.3° | 179.8° |
| N | C3 | C2 | H15 | 179.8° | 180.0° |
| C4 | N | C3 | C2 | 2.0° | 0.5° |
| N | C4 | C5 | H2 | 180.0° | 179.8° |
| N | C4 | C5 | C1 | 1.2° | 0.2° |
| N | C4 | C5 | N1 | 163.0° | 179.8° |
| C4 | N | C3 | H14 | 178.0° | 180.0° |
| C3 | C2 | C1 | H15 | 180.0° | 179.2° |
| C3 | C2 | C1 | C5 | 1.8° | 0.5° |
| C3 | C2 | C1 | C | 179.0° | 179.5° |
| C4 | C5 | C1 | C2 | 1.1° | 0.0° |
| C4 | C5 | C1 | N1 | 163.1° | 180.0° |
| C4 | C5 | C1 | C | 178.3° | 180.0° |
| C4 | C5 | N1 | C6 | 118.7° | 24.8° |
| C4 | C5 | N1 | H1 | 61.3° | 154.9° |
| C2 | C1 | C5 | C | 177.2° | 180.0° |
| C2 | C1 | C5 | N1 | 164.2° | 180.0° |
| C2 | C1 | C | H11 | 88.6° | 90.0° |
| C2 | C1 | C | H12 | 151.4° | 30.0° |
| C2 | C1 | C | H13 | 31.4° | 150.0° |
| C1 | C2 | C3 | H14 | 179.8° | 179.7° |
| C1 | C5 | N1 | C6 | 44.7° | 155.2° |
| C1 | C5 | N1 | H1 | 135.3° | 25.1° |
| C1 | C5 | C4 | H2 | 178.8° | 180.0° |
| C5 | C1 | C | H11 | 88.5° | 90.0° |
| C5 | C1 | C | H12 | 31.5° | 150.0° |
| C5 | C1 | C | H13 | 151.5° | 30.0° |
| C5 | C1 | C2 | H15 | 178.2° | 179.7° |
| N1 | C5 | C1 | C | 18.6° | 0.1° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | O | 29.0° | 5.7° |
| C5 | N1 | C6 | C7 | 156.0° | 174.3° |
| N1 | C5 | C4 | H2 | 17.0° | 0.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C | C1 | C2 | H15 | 1.0° | 0.3° |
| N1 | C6 | O | C7 | 174.6° | 180.0° |
| N1 | C6 | C7 | C9 | 132.4° | 180.0° |
| N1 | C6 | C7 | C8 | 100.4° | 60.0° |
| N1 | C6 | C7 | H3 | 16.9° | 60.0° |
| CL | C13 | C14 | C12 | 177.7° | 179.6° |
| CL | C13 | C14 | C9 | 176.8° | 179.6° |
| CL | C13 | C12 | C11 | 175.7° | 180.0° |
| CL | C13 | C12 | H7 | 4.3° | 0.4° |
| CL | C13 | C14 | H9 | 3.2° | 0.5° |
| O | C6 | C7 | C9 | 42.6° | 0.0° |
| O | C6 | C7 | C8 | 84.6° | 120.0° |
| O | C6 | N1 | H1 | 151.0° | 174.6° |
| O | C6 | C7 | H3 | 158.0° | 120.0° |
| C6 | C7 | C9 | C14 | 85.2° | 120.0° |
| C6 | C7 | C9 | C8 | 126.7° | 120.0° |
| C6 | C7 | C9 | H3 | 115.4° | 120.0° |
| C6 | C7 | C8 | H3 | 117.3° | 120.0° |
| C6 | C7 | C9 | C10 | 93.1° | 60.1° |
| C6 | C7 | C8 | O1 | 58.8° | 65.0° |
| C7 | C6 | N1 | H1 | 24.0° | 5.4° |
| C6 | C7 | C8 | H4 | 178.8° | 175.0° |
| C6 | C7 | C8 | H5 | 61.3° | 55.0° |
| C13 | C14 | C9 | H9 | 180.0° | 179.1° |
| C13 | C14 | C9 | C7 | 177.5° | 179.5° |
| C13 | C14 | C9 | C10 | 0.9° | 0.6° |
| C14 | C13 | C12 | C11 | 2.0° | 0.4° |
| C14 | C13 | C12 | H7 | 178.0° | 180.0° |
| C9 | C14 | C13 | C12 | 0.9° | 0.7° |
| C14 | C9 | C7 | C10 | 178.3° | 179.9° |
| C14 | C9 | C7 | C8 | 148.1° | 120.0° |
| C14 | C9 | C10 | C11 | 1.5° | 0.1° |
| C14 | C9 | C7 | H3 | 30.2° | 0.0° |
| C14 | C9 | C10 | H6 | 178.5° | 179.7° |
| C13 | C12 | C11 | H7 | 180.0° | 179.6° |
| C13 | C12 | C11 | C10 | 1.3° | 0.1° |
| C13 | C12 | C11 | H8 | 178.6° | 179.9° |
| C12 | C13 | C14 | H9 | 179.1° | 179.9° |
| C9 | C7 | C8 | H3 | 118.0° | 120.0° |
| C9 | C7 | C8 | O1 | 176.5° | 175.0° |
| C7 | C9 | C10 | C11 | 176.9° | 180.0° |
| C9 | C7 | C8 | H4 | 56.5° | 55.0° |
| C9 | C7 | C8 | H5 | 63.4° | 65.0° |
| C7 | C9 | C10 | H6 | 3.1° | 0.2° |
| C7 | C9 | C14 | H9 | 2.5° | 0.4° |
| C8 | C7 | C9 | C10 | 33.5° | 60.0° |
| C7 | C8 | O1 | H4 | 120.1° | 120.0° |
| C7 | C8 | O1 | H5 | 120.1° | 120.0° |
| C7 | C8 | H4 | H5 | 119.8° | 120.0° |
| C7 | C8 | O1 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.3° |
| C9 | C10 | C11 | H6 | 180.0° | 179.8° |
| C10 | C9 | C7 | H3 | 151.5° | 180.0° |
| C9 | C10 | C11 | H8 | 179.7° | 179.8° |
| C10 | C9 | C14 | H9 | 179.1° | 179.7° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | H6 | 179.6° | 179.9° |
| O1 | C8 | C7 | H3 | 58.6° | 55.0° |
| O1 | C8 | H4 | H5 | 119.8° | 120.0° |
| C10 | C11 | C12 | H7 | 178.6° | 179.5° |
| H3 | C7 | C8 | H4 | 61.5° | 65.0° |
| H3 | C7 | C8 | H5 | 178.6° | 175.0° |
| H4 | C8 | O1 | H10 | 59.9° | 60.0° |
| H5 | C8 | O1 | H10 | 59.9° | 60.0° |
| H6 | C10 | C11 | H8 | 0.3° | 0.0° |
| H7 | C12 | C11 | H8 | 1.4° | 0.5° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
| H14 | C3 | C2 | H15 | 0.2° | 0.5° |
