O0Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.35Å | Aromatic |
| O | C8 | sing | 1.36Å | 1.39Å | |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.34Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.45Å | |
| N | C2 | sing | 1.46Å | 1.41Å | |
| N | C1 | sing | 1.47Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| O | H7 | sing | 0.97Å | 0.95Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 116.7° | 120.1° |
| C7 | C6 | C5 | 122.7° | 120.1° |
| C7 | C6 | H2 | 118.7° | 119.9° |
| C6 | C7 | H3 | 121.7° | 120.0° |
| C7 | C8 | O | 116.2° | 120.1° |
| C7 | C8 | C9 | 122.1° | 119.9° |
| C8 | C7 | H3 | 121.6° | 119.9° |
| O | C8 | C9 | 121.7° | 120.0° |
| C8 | O | H7 | 109.5° | 114.0° |
| C6 | C5 | C4 | 120.6° | 120.1° |
| C6 | C5 | H1 | 119.7° | 120.0° |
| C5 | C6 | H2 | 118.7° | 119.9° |
| C8 | C9 | C4 | 121.9° | 119.9° |
| C8 | C9 | H15 | 119.1° | 120.0° |
| C5 | C4 | C9 | 116.0° | 119.9° |
| C5 | C4 | N | 119.7° | 120.0° |
| C4 | C5 | H1 | 119.7° | 120.0° |
| C9 | C4 | N | 124.4° | 120.1° |
| C4 | C9 | H15 | 119.0° | 120.1° |
| C4 | N | C2 | 111.6° | 120.0° |
| C4 | N | C1 | 117.6° | 119.9° |
| C2 | N | C1 | 107.4° | 120.0° |
| N | C2 | C3 | 116.0° | 109.5° |
| N | C2 | H10 | 107.8° | 109.4° |
| N | C2 | H11 | 107.8° | 109.5° |
| N | C1 | C | 109.1° | 109.4° |
| N | C1 | H8 | 109.5° | 109.5° |
| N | C1 | H9 | 109.6° | 109.5° |
| C3 | C2 | H10 | 107.8° | 109.5° |
| C3 | C2 | H11 | 107.8° | 109.5° |
| C2 | C3 | H12 | 109.5° | 109.4° |
| C2 | C3 | H13 | 109.5° | 109.4° |
| C2 | C3 | H14 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C | C1 | H8 | 109.6° | 109.5° |
| C | C1 | H9 | 109.6° | 109.5° |
| H4 | C | H5 | 109.5° | 109.4° |
| H4 | C | H6 | 109.4° | 109.4° |
| H5 | C | H6 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H12 | C3 | H14 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | O | 179.2° | 180.0° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.5° | 0.2° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H1 | 179.9° | 180.0° |
| C7 | C8 | O | C9 | 179.7° | 179.7° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | C8 | C9 | C4 | 0.5° | 0.5° |
| C8 | C7 | C6 | H2 | 179.7° | 179.9° |
| C7 | C8 | O | H7 | 180.0° | 90.0° |
| C7 | C8 | C9 | H15 | 179.5° | 180.0° |
| O | C8 | C9 | C4 | 179.3° | 179.8° |
| O | C8 | C7 | H3 | 0.8° | 0.0° |
| O | C8 | C9 | H15 | 0.7° | 0.2° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C6 | C5 | C4 | C9 | 0.0° | 0.2° |
| C6 | C5 | C4 | N | 178.7° | 180.0° |
| C5 | C6 | C7 | H3 | 179.7° | 180.0° |
| C8 | C9 | C4 | C5 | 0.2° | 0.4° |
| C8 | C9 | C4 | H15 | 180.0° | 179.6° |
| C8 | C9 | C4 | N | 178.8° | 179.8° |
| C9 | C8 | C7 | H3 | 179.5° | 179.7° |
| C9 | C8 | O | H7 | 0.2° | 90.3° |
| C5 | C4 | C9 | N | 178.6° | 179.8° |
| C5 | C4 | N | C2 | 116.7° | 0.0° |
| C5 | C4 | N | C1 | 118.4° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | C9 | H15 | 179.8° | 180.0° |
| C9 | C4 | N | C2 | 64.7° | 179.7° |
| C9 | C4 | N | C1 | 60.1° | 0.2° |
| C9 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | N | C2 | C1 | 130.3° | 180.0° |
| C4 | N | C2 | C3 | 87.8° | 90.0° |
| C4 | N | C1 | C | 57.1° | 90.0° |
| N | C4 | C5 | H1 | 1.3° | 0.0° |
| C4 | N | C1 | H8 | 62.8° | 150.0° |
| C4 | N | C1 | H9 | 177.1° | 30.0° |
| C4 | N | C2 | H10 | 33.2° | 150.0° |
| C4 | N | C2 | H11 | 151.3° | 30.0° |
| N | C4 | C9 | H15 | 1.2° | 0.2° |
| N | C2 | C3 | H10 | 120.9° | 120.0° |
| N | C2 | C3 | H11 | 120.9° | 120.0° |
| C2 | N | C1 | C | 176.0° | 90.0° |
| C2 | N | C1 | H8 | 64.1° | 30.0° |
| C2 | N | C1 | H9 | 56.1° | 150.0° |
| N | C2 | H10 | H11 | 117.1° | 120.0° |
| N | C2 | C3 | H12 | 180.0° | 60.0° |
| N | C2 | C3 | H13 | 60.0° | 60.0° |
| N | C2 | C3 | H14 | 60.0° | 180.0° |
| C1 | N | C2 | C3 | 42.6° | 90.0° |
| N | C1 | C | H8 | 119.9° | 120.0° |
| N | C1 | C | H9 | 119.9° | 120.0° |
| N | C1 | C | H4 | 180.0° | 180.0° |
| N | C1 | C | H5 | 60.0° | 60.1° |
| N | C1 | C | H6 | 60.0° | 60.0° |
| N | C1 | H8 | H9 | 120.2° | 120.0° |
| C1 | N | C2 | H10 | 163.5° | 30.0° |
| C1 | N | C2 | H11 | 78.4° | 150.0° |
| C3 | C2 | H10 | H11 | 117.0° | 120.0° |
| C2 | C3 | H12 | H13 | 120.0° | 119.9° |
| C2 | C3 | H12 | H14 | 120.0° | 120.0° |
| C2 | C3 | H13 | H14 | 120.0° | 120.0° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H6 | 120.0° | 120.1° |
| C | C1 | H8 | H9 | 120.2° | 120.0° |
| H1 | C5 | C6 | H2 | 0.1° | 0.0° |
| H2 | C6 | C7 | H3 | 0.3° | 0.1° |
| H4 | C | H5 | H6 | 120.0° | 119.9° |
| H4 | C | C1 | H8 | 60.1° | 60.0° |
| H4 | C | C1 | H9 | 60.1° | 60.0° |
| H5 | C | C1 | H8 | 179.9° | 180.0° |
| H5 | C | C1 | H9 | 59.9° | 60.0° |
| H6 | C | C1 | H8 | 59.9° | 60.0° |
| H6 | C | C1 | H9 | 179.9° | 180.0° |
| H10 | C2 | C3 | H12 | 59.1° | 180.0° |
| H10 | C2 | C3 | H13 | 179.1° | 60.0° |
| H10 | C2 | C3 | H14 | 60.9° | 60.0° |
| H11 | C2 | C3 | H12 | 59.1° | 60.0° |
| H11 | C2 | C3 | H13 | 60.9° | 180.0° |
| H11 | C2 | C3 | H14 | 179.0° | 60.0° |
| H12 | C3 | H13 | H14 | 120.0° | 120.1° |
