O3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.43Å | |
| C7 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C2 | sing | 1.35Å | 1.37Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.55Å | 1.54Å | |
| C3 | C6 | sing | 1.55Å | 1.53Å | |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| C5 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C6 | sing | 1.48Å | 1.47Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.5° | 120.1° |
| C9 | C8 | C7 | 120.1° | 119.9° |
| C9 | C8 | H7 | 119.9° | 120.1° |
| C8 | C9 | H15 | 119.8° | 119.9° |
| C9 | C10 | C11 | 120.3° | 120.1° |
| C9 | C10 | H8 | 119.9° | 119.9° |
| C10 | C9 | H15 | 119.7° | 120.0° |
| C8 | C7 | N1 | 120.5° | 120.0° |
| C8 | C7 | C12 | 118.6° | 119.9° |
| C7 | C8 | H7 | 119.9° | 120.1° |
| O1 | C2 | N1 | 119.8° | 120.0° |
| O1 | C2 | C3 | 122.3° | 120.0° |
| C10 | C11 | C12 | 120.4° | 120.1° |
| C11 | C10 | H8 | 119.9° | 120.0° |
| C10 | C11 | H12 | 119.8° | 119.9° |
| N1 | C7 | C12 | 120.9° | 120.1° |
| C7 | N1 | C1 | 116.4° | 120.0° |
| C7 | N1 | C2 | 123.1° | 120.0° |
| C7 | C12 | C11 | 120.2° | 120.0° |
| C7 | C12 | H13 | 119.9° | 120.0° |
| C1 | N1 | C2 | 120.5° | 120.0° |
| N1 | C1 | H9 | 109.5° | 109.5° |
| N1 | C1 | H10 | 109.4° | 109.4° |
| N1 | C1 | H11 | 109.5° | 109.4° |
| N1 | C2 | C3 | 117.5° | 120.0° |
| C2 | C3 | C4 | 115.9° | 111.0° |
| C2 | C3 | C6 | 114.2° | 111.0° |
| C2 | C3 | H14 | 108.8° | 110.9° |
| C12 | C11 | H12 | 119.8° | 120.0° |
| C11 | C12 | H13 | 119.9° | 120.0° |
| C4 | C3 | C6 | 99.7° | 101.7° |
| C3 | C4 | C5 | 104.0° | 103.0° |
| C3 | C4 | H1 | 110.8° | 110.7° |
| C3 | C4 | H2 | 110.8° | 110.8° |
| C4 | C3 | H14 | 108.7° | 111.0° |
| C3 | C6 | N2 | 104.1° | 104.8° |
| C3 | C6 | H5 | 110.8° | 110.4° |
| C3 | C6 | H6 | 110.8° | 110.4° |
| C6 | C3 | H14 | 108.9° | 111.0° |
| C4 | C5 | N2 | 107.1° | 107.2° |
| C5 | C4 | H1 | 110.8° | 110.8° |
| C5 | C4 | H2 | 110.8° | 110.7° |
| C4 | C5 | H3 | 110.0° | 109.9° |
| C4 | C5 | H4 | 110.1° | 109.9° |
| C5 | N2 | C6 | 106.1° | 108.6° |
| N2 | C5 | H3 | 110.1° | 109.9° |
| N2 | C5 | H4 | 110.1° | 109.9° |
| C5 | N2 | H16 | 110.3° | 110.9° |
| N2 | C6 | H5 | 110.8° | 110.3° |
| N2 | C6 | H6 | 110.8° | 110.5° |
| C6 | N2 | H16 | 110.3° | 111.0° |
| H1 | C4 | H2 | 109.5° | 110.6° |
| H3 | C5 | H4 | 109.5° | 110.0° |
| H5 | C6 | H6 | 109.5° | 110.3° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H15 | 180.0° | 179.9° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.4° | 0.2° |
| C9 | C8 | C7 | N1 | 178.6° | 180.0° |
| C9 | C8 | C7 | C12 | 1.5° | 0.3° |
| C8 | C9 | C10 | H8 | 179.6° | 179.9° |
| C10 | C9 | C8 | C7 | 0.9° | 0.1° |
| C9 | C10 | C11 | H8 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.4° | 0.3° |
| C10 | C9 | C8 | H7 | 179.1° | 179.9° |
| C9 | C10 | C11 | H12 | 179.5° | 179.7° |
| C8 | C7 | N1 | C12 | 177.0° | 179.7° |
| C8 | C7 | N1 | C1 | 114.3° | 114.0° |
| C8 | C7 | N1 | C2 | 69.3° | 65.7° |
| C8 | C7 | C12 | C11 | 1.5° | 0.3° |
| C8 | C7 | C12 | H13 | 178.5° | 179.7° |
| C7 | C8 | C9 | H15 | 179.1° | 180.0° |
| O1 | C2 | N1 | C7 | 70.8° | 5.3° |
| O1 | C2 | N1 | C1 | 112.9° | 174.4° |
| O1 | C2 | N1 | C3 | 173.0° | 180.0° |
| O1 | C2 | C3 | C4 | 26.4° | 0.0° |
| O1 | C2 | C3 | C6 | 88.7° | 112.3° |
| O1 | C2 | C3 | H14 | 149.3° | 123.8° |
| C10 | C11 | C12 | C7 | 1.0° | 0.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | H13 | 179.0° | 180.0° |
| C11 | C10 | C9 | H15 | 179.6° | 179.7° |
| C7 | N1 | C1 | C2 | 176.5° | 179.8° |
| C7 | N1 | C2 | C3 | 102.1° | 174.7° |
| N1 | C7 | C12 | C11 | 178.6° | 180.0° |
| N1 | C7 | C8 | H7 | 1.5° | 0.1° |
| C7 | N1 | C1 | H9 | 180.0° | 90.2° |
| C7 | N1 | C1 | H10 | 60.0° | 29.7° |
| C7 | N1 | C1 | H11 | 60.0° | 149.7° |
| N1 | C7 | C12 | H13 | 1.4° | 0.0° |
| C12 | C7 | N1 | C1 | 68.7° | 65.7° |
| C12 | C7 | N1 | C2 | 107.7° | 114.6° |
| C7 | C12 | C11 | H13 | 180.0° | 180.0° |
| C12 | C7 | C8 | H7 | 178.6° | 179.8° |
| C7 | C12 | C11 | H12 | 178.9° | 180.0° |
| C1 | N1 | C2 | C3 | 74.1° | 5.6° |
| N1 | C1 | H9 | H10 | 120.0° | 119.9° |
| N1 | C1 | H9 | H11 | 120.0° | 120.0° |
| N1 | C1 | H10 | H11 | 120.0° | 120.0° |
| N1 | C2 | C3 | C4 | 160.8° | 180.0° |
| N1 | C2 | C3 | C6 | 84.1° | 67.7° |
| C2 | N1 | C1 | H9 | 3.5° | 90.0° |
| C2 | N1 | C1 | H10 | 116.5° | 150.0° |
| C2 | N1 | C1 | H11 | 123.5° | 30.0° |
| N1 | C2 | C3 | H14 | 37.9° | 56.1° |
| C2 | C3 | C4 | C6 | 123.1° | 118.1° |
| C2 | C3 | C4 | H14 | 122.9° | 123.8° |
| C2 | C3 | C6 | H14 | 121.9° | 123.8° |
| C2 | C3 | C4 | C5 | 88.2° | 153.8° |
| C2 | C3 | C6 | N2 | 80.8° | 155.1° |
| C2 | C3 | C4 | H1 | 152.6° | 35.3° |
| C2 | C3 | C4 | H2 | 30.9° | 87.8° |
| C2 | C3 | C6 | H5 | 38.4° | 36.4° |
| C2 | C3 | C6 | H6 | 160.1° | 85.9° |
| C12 | C11 | C10 | H8 | 179.6° | 179.9° |
| C4 | C3 | C6 | H14 | 113.8° | 118.1° |
| C3 | C4 | C5 | H1 | 119.1° | 118.4° |
| C3 | C4 | C5 | H2 | 119.1° | 118.5° |
| C3 | C4 | C5 | N2 | 14.7° | 22.3° |
| C4 | C3 | C6 | N2 | 43.5° | 37.1° |
| C3 | C4 | H1 | H2 | 122.5° | 123.2° |
| C3 | C4 | C5 | H3 | 134.4° | 97.1° |
| C3 | C4 | C5 | H4 | 104.9° | 141.7° |
| C4 | C3 | C6 | H5 | 162.7° | 81.7° |
| C4 | C3 | C6 | H6 | 75.6° | 156.1° |
| C6 | C3 | C4 | C5 | 34.9° | 35.7° |
| C3 | C6 | N2 | C5 | 35.8° | 24.1° |
| C3 | C6 | N2 | H5 | 119.1° | 118.8° |
| C3 | C6 | N2 | H6 | 119.1° | 118.9° |
| C6 | C3 | C4 | H1 | 84.3° | 82.8° |
| C6 | C3 | C4 | H2 | 154.0° | 154.1° |
| C3 | C6 | H5 | H6 | 122.5° | 122.3° |
| C3 | C6 | N2 | H16 | 155.3° | 98.1° |
| C4 | C5 | N2 | H3 | 119.6° | 119.4° |
| C4 | C5 | N2 | H4 | 119.6° | 119.4° |
| C4 | C5 | N2 | C6 | 12.8° | 0.9° |
| C5 | C4 | H1 | H2 | 122.5° | 123.2° |
| C4 | C5 | H3 | H4 | 121.1° | 121.1° |
| C5 | C4 | C3 | H14 | 148.8° | 82.5° |
| C4 | C5 | N2 | H16 | 132.3° | 121.3° |
| C5 | N2 | C6 | H16 | 119.4° | 122.2° |
| N2 | C5 | C4 | H1 | 104.4° | 96.1° |
| N2 | C5 | C4 | H2 | 133.8° | 140.8° |
| N2 | C5 | H3 | H4 | 121.1° | 121.1° |
| C5 | N2 | C6 | H5 | 155.0° | 94.7° |
| C5 | N2 | C6 | H6 | 83.3° | 143.0° |
| C6 | N2 | C5 | H3 | 106.8° | 120.4° |
| C6 | N2 | C5 | H4 | 132.4° | 118.5° |
| N2 | C6 | H5 | H6 | 122.5° | 122.4° |
| N2 | C6 | C3 | H14 | 157.3° | 81.1° |
| H1 | C4 | C5 | H3 | 15.2° | 144.5° |
| H1 | C4 | C5 | H4 | 136.0° | 23.3° |
| H1 | C4 | C3 | H14 | 29.7° | 159.1° |
| H2 | C4 | C5 | H3 | 106.5° | 21.4° |
| H2 | C4 | C5 | H4 | 14.2° | 99.8° |
| H2 | C4 | C3 | H14 | 92.1° | 36.0° |
| H3 | C5 | N2 | H16 | 12.6° | 1.9° |
| H4 | C5 | N2 | H16 | 108.1° | 119.3° |
| H5 | C6 | C3 | H14 | 83.5° | 160.1° |
| H5 | C6 | N2 | H16 | 85.6° | 143.1° |
| H6 | C6 | C3 | H14 | 38.2° | 37.9° |
| H6 | C6 | N2 | H16 | 36.1° | 20.8° |
| H7 | C8 | C9 | H15 | 0.9° | 0.1° |
| H8 | C10 | C11 | H12 | 0.5° | 0.1° |
| H8 | C10 | C9 | H15 | 0.4° | 0.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.1° |
| H12 | C11 | C12 | H13 | 1.0° | 0.0° |
