ON1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | C8 | sing | 1.31Å | 1.33Å | Aromatic |
| O1 | C10 | sing | 1.36Å | 1.36Å | |
| C2 | CL2 | sing | 1.74Å | 1.72Å | |
| C3 | CL1 | sing | 1.74Å | 1.73Å | |
| C3 | C2 | doub | 1.38Å | 1.47Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O4 | C12 | doub | 1.21Å | 1.24Å | |
| C5 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | doub | 1.38Å | 1.45Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C9 | N1 | doub | 1.33Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.46Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | N2 | sing | 1.32Å | 1.38Å | Aromatic |
| C11 | O2 | sing | 1.36Å | 1.32Å | |
| C12 | O3 | sing | 1.35Å | 1.25Å | |
| C12 | C9 | sing | 1.48Å | 1.50Å | |
| O1 | H71 | sing | 0.97Å | 0.95Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 120.3° | 120.0° |
| C1 | C2 | CL2 | 117.0° | 120.0° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C2 | C1 | C6 | 119.3° | 120.0° |
| H1 | C1 | C6 | 120.3° | 120.0° |
| N1 | C8 | N2 | 125.6° | 122.2° |
| N1 | C8 | C7 | 116.4° | 119.0° |
| C8 | N1 | C9 | 118.8° | 121.0° |
| O1 | C10 | C9 | 126.5° | 121.0° |
| O1 | C10 | C11 | 118.7° | 121.0° |
| C10 | O1 | H71 | 109.5° | 114.0° |
| CL2 | C2 | C3 | 122.5° | 120.0° |
| CL1 | C3 | C2 | 122.8° | 120.1° |
| CL1 | C3 | C4 | 117.5° | 120.0° |
| C2 | C3 | C4 | 119.7° | 119.9° |
| HO3 | O3 | C12 | 109.5° | 117.0° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| H4 | C4 | C5 | 120.2° | 120.0° |
| O4 | C12 | O3 | 121.3° | 120.0° |
| O4 | C12 | C9 | 121.5° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.1° |
| C4 | C5 | H5 | 119.5° | 120.0° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | C1 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.6° | 120.0° |
| C1 | C6 | C7 | 119.4° | 120.0° |
| C6 | C7 | H7 | 108.7° | 109.4° |
| C6 | C7 | H7A | 108.7° | 109.5° |
| C6 | C7 | C8 | 111.8° | 109.5° |
| H7 | C7 | H7A | 110.2° | 109.5° |
| H7 | C7 | C8 | 108.7° | 109.4° |
| H7A | C7 | C8 | 108.7° | 109.5° |
| N2 | C8 | C7 | 118.1° | 118.9° |
| C8 | N2 | C11 | 117.4° | 121.0° |
| N1 | C9 | C10 | 120.3° | 118.8° |
| N1 | C9 | C12 | 113.8° | 120.6° |
| C9 | C10 | C11 | 114.8° | 118.1° |
| C10 | C9 | C12 | 125.9° | 120.6° |
| C10 | C11 | N2 | 123.0° | 119.0° |
| C10 | C11 | O2 | 120.1° | 120.5° |
| N2 | C11 | O2 | 116.9° | 120.5° |
| C11 | O2 | H8 | 109.5° | 114.0° |
| O3 | C12 | C9 | 117.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | C6 | 180.0° | 179.7° |
| C1 | C2 | CL2 | C3 | 179.7° | 180.0° |
| C1 | C2 | C3 | CL1 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | C7 | 179.8° | 180.0° |
| H1 | C1 | C2 | CL2 | 0.3° | 0.0° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C6 | C5 | 179.9° | 179.8° |
| H1 | C1 | C6 | C7 | 0.2° | 0.2° |
| N1 | C8 | C7 | C6 | 117.2° | 90.0° |
| N1 | C8 | C7 | H7 | 2.8° | 30.0° |
| N1 | C8 | C7 | H7A | 122.8° | 150.0° |
| N1 | C8 | N2 | C7 | 179.7° | 180.0° |
| C8 | N1 | C9 | C10 | 0.3° | 0.0° |
| N1 | C8 | N2 | C11 | 0.1° | 0.0° |
| C8 | N1 | C9 | C12 | 179.6° | 180.0° |
| O1 | C10 | C9 | N1 | 179.6° | 180.0° |
| O1 | C10 | C9 | C11 | 180.0° | 180.0° |
| O1 | C10 | C11 | N2 | 179.7° | 180.0° |
| O1 | C10 | C11 | O2 | 0.2° | 0.0° |
| O1 | C10 | C9 | C12 | 0.5° | 0.0° |
| CL2 | C2 | C3 | CL1 | 0.1° | 0.0° |
| CL2 | C2 | C3 | C4 | 179.8° | 180.0° |
| CL2 | C2 | C1 | C6 | 179.7° | 179.7° |
| CL1 | C3 | C2 | C4 | 180.0° | 180.0° |
| CL1 | C3 | C4 | H4 | 0.2° | 0.0° |
| CL1 | C3 | C4 | C5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.3° |
| HO3 | O3 | C12 | O4 | 0.0° | 0.0° |
| HO3 | O3 | C12 | C9 | 179.7° | 180.0° |
| C3 | C4 | H4 | C5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.7° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| O4 | C12 | C9 | N1 | 179.6° | 180.0° |
| O4 | C12 | C9 | C10 | 0.4° | 0.0° |
| O4 | C12 | O3 | C9 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 0.0° | 0.5° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C5 | C6 | C1 | C7 | 179.9° | 179.5° |
| C5 | C6 | C7 | H7 | 55.8° | 150.0° |
| C5 | C6 | C7 | H7A | 175.9° | 30.0° |
| C5 | C6 | C7 | C8 | 64.2° | 90.0° |
| H5 | C5 | C6 | C1 | 180.0° | 179.8° |
| H5 | C5 | C6 | C7 | 0.1° | 0.3° |
| C1 | C6 | C7 | H7 | 124.0° | 29.5° |
| C1 | C6 | C7 | H7A | 4.0° | 149.5° |
| C1 | C6 | C7 | C8 | 116.0° | 90.4° |
| C6 | C7 | H7 | H7A | 119.1° | 120.1° |
| C6 | C7 | H7 | C8 | 121.9° | 120.0° |
| C6 | C7 | H7A | C8 | 121.9° | 120.1° |
| C6 | C7 | C8 | N2 | 62.5° | 90.0° |
| H7 | C7 | H7A | C8 | 119.1° | 119.9° |
| H7 | C7 | C8 | N2 | 177.5° | 150.0° |
| H7A | C7 | C8 | N2 | 57.5° | 30.1° |
| N2 | C8 | N1 | C9 | 0.1° | 0.0° |
| C8 | N2 | C11 | C10 | 0.0° | 0.0° |
| C8 | N2 | C11 | O2 | 180.0° | 180.0° |
| C7 | C8 | N1 | C9 | 179.8° | 180.0° |
| C7 | C8 | N2 | C11 | 179.6° | 180.0° |
| N1 | C9 | C10 | C12 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 0.4° | 0.0° |
| N1 | C9 | C12 | O3 | 0.1° | 0.0° |
| C9 | C10 | C11 | N2 | 0.2° | 0.0° |
| C9 | C10 | C11 | O2 | 179.8° | 180.0° |
| C10 | C9 | C12 | O3 | 179.9° | 180.0° |
| C9 | C10 | O1 | H71 | 0.5° | 90.0° |
| C10 | C11 | N2 | O2 | 180.0° | 180.0° |
| C11 | C10 | C9 | C12 | 179.6° | 180.0° |
| C11 | C10 | O1 | H71 | 179.5° | 90.0° |
| C10 | C11 | O2 | H8 | 180.0° | 90.0° |
| N2 | C11 | O2 | H8 | 0.0° | 90.0° |
