OKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | sing | 1.53Å | 1.64Å | |
| C1 | H43 | sing | 1.09Å | 1.10Å | |
| O1 | C1 | sing | 1.43Å | 1.49Å | |
| O1 | H41 | sing | 0.97Å | 0.95Å | |
| O2 | C2 | doub | 1.21Å | 1.43Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.53Å | 1.60Å | |
| C4 | C5 | sing | 1.51Å | 1.58Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | C10 | sing | 1.38Å | 1.47Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.45Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.47Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.39Å | 1.49Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | O3 | sing | 1.36Å | 1.45Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 1.01Å | 1.00Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å | |
| C2 | H42 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | H43 | 106.8° | 109.5° |
| C3 | C1 | O1 | 105.2° | 109.5° |
| C3 | C1 | C2 | 118.2° | 109.5° |
| C1 | C3 | N1 | 113.3° | 109.5° |
| C1 | C3 | H3 | 105.1° | 109.5° |
| C1 | C3 | C4 | 109.4° | 109.5° |
| H43 | C1 | O1 | 115.3° | 109.5° |
| H43 | C1 | C2 | 101.5° | 109.4° |
| C1 | O1 | H41 | 109.5° | 114.0° |
| O1 | C1 | C2 | 110.2° | 109.5° |
| O2 | C2 | C1 | 125.3° | 120.0° |
| O2 | C2 | H42 | 117.3° | 120.0° |
| C1 | C2 | H42 | 117.3° | 120.0° |
| N1 | C3 | H3 | 111.2° | 109.4° |
| N1 | C3 | C4 | 103.1° | 109.5° |
| C3 | N1 | H11 | 109.5° | 111.0° |
| C3 | N1 | H12 | 109.5° | 111.0° |
| H3 | C3 | C4 | 115.0° | 109.5° |
| C3 | C4 | C5 | 112.1° | 109.5° |
| C3 | C4 | H4 | 108.6° | 109.5° |
| C3 | C4 | H5 | 108.6° | 109.5° |
| C5 | C4 | H4 | 108.6° | 109.5° |
| C5 | C4 | H5 | 108.6° | 109.4° |
| C4 | C5 | C10 | 121.1° | 119.9° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| H4 | C4 | H5 | 110.3° | 109.5° |
| C10 | C5 | C6 | 118.4° | 120.1° |
| C5 | C10 | C9 | 122.6° | 120.1° |
| C5 | C10 | H10 | 118.7° | 120.0° |
| C5 | C6 | C7 | 119.9° | 120.1° |
| C5 | C6 | H6 | 120.1° | 119.9° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | C8 | 119.3° | 119.9° |
| C6 | C7 | H7 | 120.4° | 120.0° |
| C8 | C7 | H7 | 120.3° | 120.1° |
| C7 | C8 | C9 | 120.0° | 119.9° |
| C7 | C8 | O3 | 121.0° | 120.0° |
| C9 | C8 | O3 | 119.0° | 120.0° |
| C8 | C9 | H9 | 120.2° | 120.1° |
| C8 | C9 | C10 | 119.6° | 119.9° |
| C8 | O3 | H8 | 109.5° | 114.0° |
| H9 | C9 | C10 | 120.2° | 120.0° |
| C9 | C10 | H10 | 118.7° | 120.0° |
| H11 | N1 | H12 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | H43 | O1 | 116.5° | 120.0° |
| C3 | C1 | H43 | C2 | 124.4° | 120.0° |
| C3 | C1 | O1 | C2 | 128.5° | 120.0° |
| C3 | C1 | O1 | H41 | 134.7° | 60.0° |
| C3 | C1 | C2 | O2 | 135.0° | 120.0° |
| C1 | C3 | N1 | H3 | 118.2° | 120.0° |
| C1 | C3 | N1 | C4 | 118.1° | 120.0° |
| C1 | C3 | H3 | C4 | 120.3° | 120.1° |
| C1 | C3 | C4 | C5 | 170.2° | 175.0° |
| C1 | C3 | C4 | H4 | 69.8° | 65.0° |
| C1 | C3 | C4 | H5 | 50.2° | 55.0° |
| C1 | C3 | N1 | H11 | 180.0° | 64.0° |
| C1 | C3 | N1 | H12 | 60.0° | 60.0° |
| C3 | C1 | C2 | H42 | 45.0° | 60.0° |
| H43 | C1 | O1 | C2 | 114.1° | 120.0° |
| H43 | C1 | O1 | H41 | 107.9° | 180.0° |
| H43 | C1 | C2 | O2 | 108.6° | 120.0° |
| H43 | C1 | C3 | N1 | 27.6° | 60.0° |
| H43 | C1 | C3 | H3 | 149.2° | 179.9° |
| H43 | C1 | C3 | C4 | 86.8° | 60.0° |
| H43 | C1 | C2 | H42 | 71.3° | 60.0° |
| O1 | C1 | C2 | O2 | 14.0° | 0.0° |
| O1 | C1 | C3 | N1 | 150.6° | 180.0° |
| O1 | C1 | C3 | H3 | 87.7° | 60.1° |
| O1 | C1 | C3 | C4 | 36.3° | 60.0° |
| O1 | C1 | C2 | H42 | 166.0° | 180.0° |
| H41 | O1 | C1 | C2 | 6.2° | 60.0° |
| O2 | C2 | C1 | H42 | 180.0° | 180.0° |
| C2 | C1 | C3 | N1 | 85.9° | 60.0° |
| C2 | C1 | C3 | H3 | 35.8° | 59.9° |
| C2 | C1 | C3 | C4 | 159.8° | 180.0° |
| N1 | C3 | H3 | C4 | 116.7° | 120.0° |
| N1 | C3 | C4 | C5 | 69.0° | 65.0° |
| N1 | C3 | C4 | H4 | 51.0° | 55.0° |
| N1 | C3 | C4 | H5 | 171.0° | 175.0° |
| C3 | N1 | H11 | H12 | 120.0° | 123.9° |
| H3 | C3 | C4 | C5 | 52.2° | 54.9° |
| H3 | C3 | C4 | H4 | 172.2° | 175.0° |
| H3 | C3 | C4 | H5 | 67.8° | 65.0° |
| H3 | C3 | N1 | H11 | 61.8° | 56.0° |
| H3 | C3 | N1 | H12 | 58.2° | 180.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.1° |
| C3 | C4 | C5 | H5 | 120.0° | 120.0° |
| C3 | C4 | H4 | H5 | 118.9° | 120.0° |
| C3 | C4 | C5 | C10 | 0.8° | 90.1° |
| C3 | C4 | C5 | C6 | 176.1° | 89.7° |
| C4 | C3 | N1 | H11 | 61.9° | 176.0° |
| C4 | C3 | N1 | H12 | 178.1° | 60.0° |
| C5 | C4 | H4 | H5 | 118.9° | 120.0° |
| C4 | C5 | C10 | C6 | 175.3° | 179.8° |
| C4 | C5 | C6 | C7 | 177.6° | 180.0° |
| C4 | C5 | C6 | H6 | 2.4° | 0.0° |
| C4 | C5 | C10 | C9 | 178.9° | 179.8° |
| C4 | C5 | C10 | H10 | 1.1° | 0.1° |
| H4 | C4 | C5 | C10 | 120.8° | 30.0° |
| H4 | C4 | C5 | C6 | 64.0° | 150.2° |
| H5 | C4 | C5 | C10 | 119.2° | 150.0° |
| H5 | C4 | C5 | C6 | 56.1° | 30.3° |
| C10 | C5 | C6 | C7 | 2.3° | 0.2° |
| C10 | C5 | C6 | H6 | 177.7° | 179.8° |
| C5 | C10 | C9 | C8 | 4.7° | 0.4° |
| C5 | C10 | C9 | H9 | 175.3° | 179.8° |
| C5 | C10 | C9 | H10 | 180.0° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 2.0° | 0.0° |
| C5 | C6 | C7 | H7 | 178.0° | 180.0° |
| C6 | C5 | C10 | C9 | 5.8° | 0.5° |
| C6 | C5 | C10 | H10 | 174.2° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 3.1° | 0.0° |
| C6 | C7 | C8 | O3 | 173.7° | 180.0° |
| H6 | C6 | C7 | C8 | 178.0° | 180.0° |
| H6 | C6 | C7 | H7 | 2.0° | 0.0° |
| C7 | C8 | C9 | O3 | 176.8° | 180.0° |
| C7 | C8 | O3 | H8 | 180.0° | 90.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.2° |
| H7 | C7 | C8 | C9 | 176.9° | 180.0° |
| H7 | C7 | C8 | O3 | 6.3° | 0.1° |
| C9 | C8 | O3 | H8 | 3.2° | 90.0° |
| C8 | C9 | H9 | C10 | 180.0° | 179.8° |
| C8 | C9 | C10 | H10 | 175.3° | 179.7° |
| O3 | C8 | C9 | H9 | 3.0° | 0.0° |
| O3 | C8 | C9 | C10 | 177.0° | 179.8° |
| H9 | C9 | C10 | H10 | 4.7° | 0.1° |
