OIX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C12 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C18 | sing | 1.42Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | C18 | sing | 1.46Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.50Å | |
| C18 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | O2 | doub | 1.22Å | 1.23Å | |
| C9 | N | sing | 1.35Å | 1.33Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| N | C8 | sing | 1.47Å | 1.46Å | |
| C17 | C16 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| O1 | C6 | sing | 1.36Å | 1.37Å | |
| O1 | C7 | sing | 1.43Å | 1.44Å | |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N1 | C11 | 117.6° | 123.6° |
| N1 | C12 | C13 | 124.2° | 120.9° |
| N1 | C12 | H11 | 117.9° | 119.5° |
| N1 | C11 | C10 | 124.4° | 121.4° |
| N1 | C11 | H12 | 117.8° | 119.3° |
| C12 | C13 | C14 | 123.3° | 122.1° |
| C12 | C13 | C18 | 117.7° | 118.6° |
| C13 | C12 | H11 | 117.9° | 119.5° |
| C11 | C10 | C18 | 118.3° | 117.7° |
| C11 | C10 | C9 | 119.9° | 121.1° |
| C10 | C11 | H12 | 117.7° | 119.3° |
| C14 | C13 | C18 | 119.0° | 119.2° |
| C13 | C14 | C15 | 120.6° | 119.5° |
| C13 | C14 | H10 | 119.7° | 120.3° |
| C13 | C18 | C10 | 117.8° | 117.8° |
| C13 | C18 | C17 | 118.0° | 119.9° |
| C14 | C15 | C16 | 120.8° | 121.1° |
| C14 | C15 | H7 | 119.6° | 119.4° |
| C15 | C14 | H10 | 119.7° | 120.2° |
| C18 | C10 | C9 | 121.0° | 121.2° |
| C10 | C18 | C17 | 124.2° | 122.4° |
| C10 | C9 | O2 | 121.9° | 120.0° |
| C10 | C9 | N | 115.6° | 120.0° |
| C18 | C17 | C16 | 120.9° | 119.4° |
| C18 | C17 | H8 | 119.5° | 120.3° |
| O2 | C9 | N | 122.5° | 120.0° |
| C9 | N | C8 | 121.7° | 120.0° |
| C9 | N | H13 | 119.2° | 120.0° |
| C15 | C16 | C17 | 120.7° | 120.9° |
| C16 | C15 | H7 | 119.6° | 119.5° |
| C15 | C16 | H9 | 119.7° | 119.5° |
| N | C8 | C7 | 111.5° | 109.5° |
| N | C8 | H5 | 108.9° | 109.5° |
| N | C8 | H6 | 108.9° | 109.5° |
| C8 | N | H13 | 119.2° | 120.0° |
| C16 | C17 | H8 | 119.5° | 120.3° |
| C17 | C16 | H9 | 119.7° | 119.5° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C5 | C4 | C3 | 120.6° | 120.2° |
| C5 | C4 | H1 | 119.7° | 120.0° |
| C4 | C5 | H2 | 120.2° | 120.0° |
| C5 | C6 | O1 | 124.4° | 120.0° |
| C5 | C6 | C1 | 120.0° | 119.9° |
| C6 | C5 | H2 | 120.2° | 120.0° |
| C4 | C3 | C2 | 120.5° | 120.1° |
| C3 | C4 | H1 | 119.7° | 119.9° |
| C4 | C3 | H17 | 119.7° | 120.0° |
| C8 | C7 | O1 | 107.0° | 109.5° |
| C8 | C7 | H3 | 110.1° | 109.5° |
| C8 | C7 | H4 | 110.1° | 109.5° |
| C7 | C8 | H5 | 108.9° | 109.5° |
| C7 | C8 | H6 | 109.0° | 109.5° |
| C6 | O1 | C7 | 118.7° | 117.0° |
| O1 | C6 | C1 | 115.5° | 120.1° |
| O1 | C7 | H3 | 110.1° | 109.5° |
| O1 | C7 | H4 | 110.1° | 109.5° |
| C6 | C1 | C2 | 119.8° | 119.8° |
| C6 | C1 | O | 115.3° | 120.1° |
| C3 | C2 | C1 | 119.6° | 120.0° |
| C2 | C3 | H17 | 119.8° | 119.9° |
| C3 | C2 | H18 | 120.2° | 120.0° |
| C2 | C1 | O | 124.9° | 120.1° |
| C1 | C2 | H18 | 120.2° | 120.0° |
| C1 | O | C | 117.8° | 117.0° |
| O | C | H14 | 109.5° | 109.5° |
| O | C | H15 | 109.5° | 109.5° |
| O | C | H16 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H14 | C | H15 | 109.4° | 109.4° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C12 | C13 | H11 | 180.0° | 180.0° |
| C12 | N1 | C11 | C10 | 1.5° | 0.0° |
| N1 | C12 | C13 | C14 | 179.9° | 180.0° |
| N1 | C12 | C13 | C18 | 0.6° | 0.0° |
| C12 | N1 | C11 | H12 | 178.5° | 180.0° |
| C11 | N1 | C12 | C13 | 1.0° | 0.0° |
| N1 | C11 | C10 | H12 | 180.0° | 180.0° |
| N1 | C11 | C10 | C18 | 0.4° | 0.0° |
| N1 | C11 | C10 | C9 | 170.4° | 180.0° |
| C11 | N1 | C12 | H11 | 179.0° | 180.0° |
| C12 | C13 | C14 | C18 | 179.4° | 180.0° |
| C12 | C13 | C14 | C15 | 178.7° | 180.0° |
| C12 | C13 | C18 | C10 | 1.7° | 0.0° |
| C12 | C13 | C18 | C17 | 177.9° | 180.0° |
| C12 | C13 | C14 | H10 | 1.3° | 0.0° |
| C11 | C10 | C18 | C13 | 1.2° | 0.1° |
| C11 | C10 | C18 | C9 | 169.9° | 179.9° |
| C11 | C10 | C18 | C17 | 178.3° | 180.0° |
| C11 | C10 | C9 | O2 | 91.8° | 180.0° |
| C11 | C10 | C9 | N | 90.7° | 0.1° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C14 | C13 | C18 | C10 | 178.9° | 179.9° |
| C14 | C13 | C18 | C17 | 1.5° | 0.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.1° |
| C13 | C14 | C15 | H7 | 179.4° | 179.9° |
| C14 | C13 | C12 | H11 | 0.1° | 0.0° |
| C18 | C13 | C14 | C15 | 0.7° | 0.0° |
| C13 | C18 | C10 | C17 | 179.5° | 180.0° |
| C13 | C18 | C10 | C9 | 168.7° | 180.0° |
| C13 | C18 | C17 | C16 | 1.2° | 0.1° |
| C13 | C18 | C17 | H8 | 178.8° | 180.0° |
| C18 | C13 | C14 | H10 | 179.3° | 180.0° |
| C18 | C13 | C12 | H11 | 179.4° | 180.0° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.9° | 0.1° |
| C14 | C15 | C16 | H9 | 179.1° | 179.9° |
| C18 | C10 | C9 | O2 | 78.0° | 0.1° |
| C18 | C10 | C9 | N | 99.5° | 180.0° |
| C10 | C18 | C17 | C16 | 179.3° | 179.9° |
| C10 | C18 | C17 | H8 | 0.7° | 0.0° |
| C18 | C10 | C11 | H12 | 179.6° | 179.9° |
| C9 | C10 | C18 | C17 | 11.8° | 0.0° |
| C10 | C9 | O2 | N | 177.3° | 179.9° |
| C10 | C9 | N | C8 | 172.4° | 180.0° |
| C9 | C10 | C11 | H12 | 9.5° | 0.0° |
| C10 | C9 | N | H13 | 7.6° | 0.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.1° |
| C18 | C17 | C16 | H8 | 180.0° | 179.9° |
| C18 | C17 | C16 | H9 | 180.0° | 179.9° |
| O2 | C9 | N | C8 | 5.0° | 0.0° |
| O2 | C9 | N | H13 | 174.9° | 180.0° |
| C9 | N | C8 | H13 | 180.0° | 180.0° |
| C9 | N | C8 | C7 | 153.7° | 180.0° |
| C9 | N | C8 | H5 | 86.0° | 60.0° |
| C9 | N | C8 | H6 | 33.4° | 60.0° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | H8 | 180.0° | 179.9° |
| C16 | C15 | C14 | H10 | 179.5° | 180.0° |
| N | C8 | C7 | H5 | 120.3° | 120.0° |
| N | C8 | C7 | H6 | 120.3° | 120.0° |
| N | C8 | C7 | O1 | 34.0° | 65.0° |
| N | C8 | C7 | H3 | 153.6° | 175.0° |
| N | C8 | C7 | H4 | 85.6° | 55.0° |
| N | C8 | H5 | H6 | 119.1° | 120.0° |
| C17 | C16 | C15 | H7 | 179.1° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | O1 | 175.2° | 180.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C5 | C4 | C3 | H17 | 179.5° | 179.7° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C5 | C6 | O1 | C1 | 175.9° | 180.0° |
| C5 | C6 | O1 | C7 | 30.0° | 0.0° |
| C5 | C6 | C1 | C2 | 0.5° | 0.0° |
| C5 | C6 | C1 | O | 179.9° | 179.9° |
| C6 | C5 | C4 | H1 | 179.5° | 179.8° |
| C4 | C3 | C2 | H17 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C4 | C5 | H2 | 179.5° | 179.9° |
| C4 | C3 | C2 | H18 | 179.6° | 180.0° |
| C8 | C7 | O1 | C6 | 179.5° | 180.0° |
| C8 | C7 | O1 | H3 | 119.6° | 120.0° |
| C8 | C7 | O1 | H4 | 119.6° | 120.0° |
| C8 | C7 | H3 | H4 | 121.1° | 120.0° |
| C7 | C8 | H5 | H6 | 119.1° | 120.0° |
| C7 | C8 | N | H13 | 26.2° | 0.0° |
| O1 | C6 | C1 | C2 | 175.6° | 180.0° |
| O1 | C6 | C1 | O | 3.8° | 0.0° |
| O1 | C6 | C5 | H2 | 4.8° | 0.1° |
| C6 | O1 | C7 | H3 | 60.9° | 60.0° |
| C6 | O1 | C7 | H4 | 59.8° | 60.0° |
| C7 | O1 | C6 | C1 | 154.1° | 180.0° |
| O1 | C7 | H3 | H4 | 121.1° | 120.0° |
| O1 | C7 | C8 | H5 | 86.3° | 175.0° |
| O1 | C7 | C8 | H6 | 154.3° | 55.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | O | 179.3° | 179.9° |
| C6 | C1 | O | C | 179.8° | 180.0° |
| C1 | C6 | C5 | H2 | 179.5° | 179.9° |
| C6 | C1 | C2 | H18 | 179.6° | 180.0° |
| C3 | C2 | C1 | H18 | 180.0° | 180.0° |
| C3 | C2 | C1 | O | 179.8° | 179.9° |
| C2 | C3 | C4 | H1 | 179.6° | 179.8° |
| C2 | C1 | O | C | 0.5° | 0.1° |
| C1 | C2 | C3 | H17 | 179.6° | 179.8° |
| C1 | O | C | H14 | 180.0° | 60.0° |
| C1 | O | C | H15 | 60.0° | 59.9° |
| C1 | O | C | H16 | 60.0° | 180.0° |
| O | C1 | C2 | H18 | 0.2° | 0.0° |
| O | C | H14 | H15 | 120.0° | 120.0° |
| O | C | H14 | H16 | 120.0° | 120.0° |
| O | C | H15 | H16 | 120.0° | 120.0° |
| H1 | C4 | C5 | H2 | 0.5° | 0.3° |
| H1 | C4 | C3 | H17 | 0.4° | 0.0° |
| H3 | C7 | C8 | H5 | 33.3° | 55.0° |
| H3 | C7 | C8 | H6 | 86.1° | 65.0° |
| H4 | C7 | C8 | H5 | 154.1° | 65.0° |
| H4 | C7 | C8 | H6 | 34.7° | 175.0° |
| H5 | C8 | N | H13 | 94.0° | 120.0° |
| H6 | C8 | N | H13 | 146.5° | 120.0° |
| H7 | C15 | C16 | H9 | 0.9° | 0.0° |
| H7 | C15 | C14 | H10 | 0.5° | 0.1° |
| H8 | C17 | C16 | H9 | 0.0° | 0.1° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
| H17 | C3 | C2 | H18 | 0.4° | 0.2° |
