O2J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| O1 | C2 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | O2 | sing | 1.43Å | 1.42Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| O2 | C6 | sing | 1.43Å | 1.43Å | |
| N2 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C7 | sing | 1.39Å | 1.37Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| 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 | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 114.4° | 114.0° |
| O1 | C1 | H9 | 109.5° | 109.4° |
| O1 | C1 | H10 | 109.5° | 109.5° |
| O1 | C1 | H11 | 109.5° | 109.5° |
| O1 | C2 | C3 | 110.9° | 109.5° |
| O1 | C2 | H12 | 109.1° | 109.4° |
| O1 | C2 | H13 | 109.1° | 109.5° |
| C2 | C3 | C4 | 112.9° | 109.5° |
| C2 | C3 | O2 | 108.4° | 109.5° |
| C3 | C2 | H12 | 109.1° | 109.5° |
| C3 | C2 | H13 | 109.1° | 109.4° |
| C2 | C3 | H14 | 108.6° | 109.5° |
| C4 | C3 | O2 | 108.6° | 109.3° |
| C3 | C4 | N1 | 109.2° | 109.3° |
| C3 | C4 | H1 | 109.6° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.6° |
| C4 | C3 | H14 | 108.6° | 109.5° |
| C3 | O2 | C6 | 113.2° | 113.7° |
| O2 | C3 | H14 | 109.7° | 109.5° |
| C4 | N1 | C7 | 123.0° | 111.0° |
| C4 | N1 | C5 | 113.0° | 110.7° |
| N1 | C4 | H1 | 109.5° | 109.5° |
| N1 | C4 | H2 | 109.5° | 109.5° |
| O2 | C6 | C5 | 113.8° | 109.3° |
| O2 | C6 | H5 | 108.4° | 109.5° |
| O2 | C6 | H6 | 108.4° | 109.5° |
| C11 | N2 | C7 | 117.8° | 121.6° |
| N2 | C11 | C10 | 123.6° | 120.9° |
| N2 | C11 | H16 | 118.2° | 119.6° |
| N2 | C7 | N1 | 115.8° | 119.7° |
| N2 | C7 | C8 | 121.9° | 120.6° |
| C7 | N1 | C5 | 124.0° | 111.0° |
| N1 | C7 | C8 | 122.3° | 119.7° |
| N1 | C5 | C6 | 110.6° | 109.3° |
| N1 | C5 | H3 | 109.2° | 109.4° |
| N1 | C5 | H4 | 109.2° | 109.5° |
| C6 | C5 | H3 | 109.2° | 109.5° |
| C6 | C5 | H4 | 109.2° | 109.6° |
| C5 | C6 | H5 | 108.4° | 109.6° |
| C5 | C6 | H6 | 108.4° | 109.5° |
| C11 | C10 | C9 | 118.3° | 119.3° |
| C11 | C10 | H8 | 120.9° | 120.4° |
| C10 | C11 | H16 | 118.2° | 119.5° |
| C7 | C8 | C9 | 118.4° | 119.1° |
| C7 | C8 | H7 | 120.8° | 120.5° |
| C10 | C9 | C8 | 120.0° | 118.5° |
| C9 | C10 | H8 | 120.9° | 120.3° |
| C10 | C9 | H15 | 120.0° | 120.8° |
| C9 | C8 | H7 | 120.8° | 120.5° |
| C8 | C9 | H15 | 120.0° | 120.7° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.4° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 132.1° | 180.0° |
| O1 | C1 | H9 | H10 | 120.0° | 120.0° |
| O1 | C1 | H9 | H11 | 120.0° | 120.0° |
| O1 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | O1 | C2 | H12 | 11.9° | 60.0° |
| C1 | O1 | C2 | H13 | 107.7° | 60.0° |
| O1 | C2 | C3 | H12 | 120.2° | 120.0° |
| O1 | C2 | C3 | H13 | 120.2° | 120.0° |
| O1 | C2 | C3 | C4 | 45.5° | 175.0° |
| O1 | C2 | C3 | O2 | 74.8° | 65.2° |
| C2 | O1 | C1 | H9 | 180.0° | 180.0° |
| C2 | O1 | C1 | H10 | 60.0° | 60.0° |
| C2 | O1 | C1 | H11 | 60.0° | 60.0° |
| O1 | C2 | H12 | H13 | 119.4° | 120.0° |
| O1 | C2 | C3 | H14 | 166.0° | 54.9° |
| C2 | C3 | C4 | O2 | 120.2° | 120.0° |
| C2 | C3 | C4 | H14 | 120.6° | 120.0° |
| C2 | C3 | O2 | H14 | 118.5° | 120.1° |
| C2 | C3 | C4 | N1 | 170.2° | 176.8° |
| C2 | C3 | O2 | C6 | 165.5° | 178.6° |
| C2 | C3 | C4 | H1 | 50.2° | 56.9° |
| C2 | C3 | C4 | H2 | 69.9° | 63.2° |
| C3 | C2 | H12 | H13 | 119.4° | 120.0° |
| C4 | C3 | O2 | H14 | 118.5° | 119.9° |
| C3 | C4 | N1 | H1 | 120.0° | 119.9° |
| C3 | C4 | N1 | H2 | 119.9° | 120.0° |
| C4 | C3 | O2 | C6 | 42.5° | 58.6° |
| C3 | C4 | N1 | C7 | 148.0° | 177.6° |
| C3 | C4 | N1 | C5 | 29.8° | 58.6° |
| C3 | C4 | H1 | H2 | 120.1° | 120.1° |
| C4 | C3 | C2 | H12 | 165.7° | 55.0° |
| C4 | C3 | C2 | H13 | 74.8° | 65.0° |
| O2 | C3 | C4 | N1 | 69.6° | 56.8° |
| C3 | O2 | C6 | C5 | 18.1° | 58.6° |
| O2 | C3 | C4 | H1 | 170.4° | 63.1° |
| O2 | C3 | C4 | H2 | 50.3° | 176.8° |
| C3 | O2 | C6 | H5 | 102.6° | 61.4° |
| C3 | O2 | C6 | H6 | 138.7° | 178.6° |
| O2 | C3 | C2 | H12 | 45.4° | 174.8° |
| O2 | C3 | C2 | H13 | 164.9° | 54.8° |
| C4 | N1 | C7 | N2 | 5.5° | 112.7° |
| C4 | N1 | C7 | C5 | 177.5° | 123.6° |
| C4 | N1 | C5 | C6 | 28.7° | 58.6° |
| C4 | N1 | C7 | C8 | 173.8° | 67.6° |
| N1 | C4 | H1 | H2 | 120.1° | 120.1° |
| C4 | N1 | C5 | H3 | 91.5° | 178.5° |
| C4 | N1 | C5 | H4 | 148.9° | 61.4° |
| N1 | C4 | C3 | H14 | 49.6° | 63.2° |
| O2 | C6 | C5 | N1 | 56.8° | 56.9° |
| O2 | C6 | C5 | H5 | 120.6° | 120.0° |
| O2 | C6 | C5 | H6 | 120.6° | 119.9° |
| O2 | C6 | C5 | H3 | 63.4° | 176.8° |
| O2 | C6 | C5 | H4 | 177.0° | 63.1° |
| O2 | C6 | H5 | H6 | 118.0° | 120.1° |
| C6 | O2 | C3 | H14 | 76.1° | 61.3° |
| C11 | N2 | C7 | N1 | 179.6° | 180.0° |
| N2 | C11 | C10 | H16 | 180.0° | 179.8° |
| C11 | N2 | C7 | C8 | 0.3° | 0.3° |
| N2 | C11 | C10 | C9 | 0.4° | 0.2° |
| N2 | C11 | C10 | H8 | 179.6° | 180.0° |
| N2 | C7 | N1 | C8 | 179.3° | 179.8° |
| N2 | C7 | N1 | C5 | 176.9° | 123.7° |
| C7 | N2 | C11 | C10 | 0.4° | 0.0° |
| N2 | C7 | C8 | C9 | 0.2° | 0.3° |
| N2 | C7 | C8 | H7 | 179.8° | 179.8° |
| C7 | N2 | C11 | H16 | 179.6° | 179.8° |
| C7 | N1 | C5 | C6 | 153.5° | 177.6° |
| N1 | C7 | C8 | C9 | 179.5° | 179.9° |
| C7 | N1 | C4 | H1 | 28.0° | 62.5° |
| C7 | N1 | C4 | H2 | 92.1° | 57.6° |
| C7 | N1 | C5 | H3 | 86.3° | 57.7° |
| C7 | N1 | C5 | H4 | 33.3° | 62.4° |
| N1 | C7 | C8 | H7 | 0.5° | 0.0° |
| N1 | C5 | C6 | H3 | 120.2° | 119.9° |
| N1 | C5 | C6 | H4 | 120.2° | 120.0° |
| C5 | N1 | C7 | C8 | 3.8° | 56.1° |
| C5 | N1 | C4 | H1 | 149.8° | 61.3° |
| C5 | N1 | C4 | H2 | 90.1° | 178.6° |
| N1 | C5 | H3 | H4 | 119.4° | 120.1° |
| N1 | C5 | C6 | H5 | 63.8° | 63.1° |
| N1 | C5 | C6 | H6 | 177.4° | 176.8° |
| C6 | C5 | H3 | H4 | 119.5° | 120.2° |
| C5 | C6 | H5 | H6 | 118.1° | 120.1° |
| C11 | C10 | C9 | H8 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 0.3° | 0.2° |
| C11 | C10 | C9 | H15 | 179.7° | 179.7° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | H15 | 179.8° | 180.0° |
| C10 | C9 | C8 | H15 | 180.0° | 179.9° |
| C10 | C9 | C8 | H7 | 179.8° | 180.0° |
| C9 | C10 | C11 | H16 | 179.6° | 180.0° |
| C8 | C9 | C10 | H8 | 179.7° | 180.0° |
| H1 | C4 | C3 | H14 | 70.3° | 176.9° |
| H2 | C4 | C3 | H14 | 169.6° | 56.8° |
| H3 | C5 | C6 | H5 | 176.0° | 56.8° |
| H3 | C5 | C6 | H6 | 57.2° | 63.3° |
| H4 | C5 | C6 | H5 | 56.4° | 176.9° |
| H4 | C5 | C6 | H6 | 62.4° | 56.8° |
| H7 | C8 | C9 | H15 | 0.2° | 0.1° |
| H8 | C10 | C9 | H15 | 0.3° | 0.0° |
| H8 | C10 | C11 | H16 | 0.4° | 0.2° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H12 | C2 | C3 | H14 | 73.8° | 65.1° |
| H13 | C2 | C3 | H14 | 45.8° | 175.0° |
