ONZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C2 | doub | 1.21Å | 1.26Å | |
| O1 | C2 | sing | 1.34Å | 1.26Å | |
| C2 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | N5 | sing | 1.46Å | 1.44Å | |
| N5 | C6 | sing | 1.35Å | 1.38Å | |
| O15 | C14 | sing | 1.44Å | 1.43Å | |
| O15 | C16 | sing | 1.36Å | 1.37Å | |
| C14 | O13 | sing | 1.44Å | 1.43Å | |
| C6 | O7 | doub | 1.22Å | 1.22Å | |
| C6 | C8 | sing | 1.48Å | 1.47Å | |
| O13 | C12 | sing | 1.37Å | 1.37Å | |
| C16 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| N5 | H8 | sing | 0.97Å | 1.00Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C2 | O1 | 130.1° | 120.0° |
| O3 | C2 | C4 | 115.5° | 120.0° |
| O1 | C2 | C4 | 114.4° | 120.0° |
| C2 | O1 | H9 | 109.5° | 117.0° |
| C2 | C4 | N5 | 111.2° | 109.4° |
| C2 | C4 | H6 | 109.0° | 109.5° |
| C2 | C4 | H7 | 109.0° | 109.4° |
| C4 | N5 | C6 | 121.1° | 120.0° |
| N5 | C4 | H6 | 109.1° | 109.5° |
| N5 | C4 | H7 | 109.0° | 109.5° |
| C4 | N5 | H8 | 119.4° | 120.0° |
| N5 | C6 | O7 | 126.0° | 120.0° |
| N5 | C6 | C8 | 114.3° | 120.0° |
| C6 | N5 | H8 | 119.4° | 120.0° |
| C14 | O15 | C16 | 100.1° | 105.5° |
| O15 | C14 | O13 | 114.1° | 103.8° |
| O15 | C14 | H4 | 108.3° | 110.6° |
| O15 | C14 | H5 | 108.3° | 110.6° |
| O15 | C16 | C8 | 127.0° | 131.6° |
| O15 | C16 | C12 | 112.4° | 108.7° |
| C14 | O13 | C12 | 99.9° | 105.5° |
| O13 | C14 | H4 | 108.3° | 110.6° |
| O13 | C14 | H5 | 108.3° | 110.6° |
| O7 | C6 | C8 | 119.7° | 120.0° |
| C6 | C8 | C16 | 120.9° | 120.2° |
| C6 | C8 | C9 | 119.9° | 120.2° |
| O13 | C12 | C16 | 112.5° | 108.6° |
| O13 | C12 | C11 | 126.2° | 131.5° |
| C8 | C16 | C12 | 120.6° | 119.7° |
| C16 | C8 | C9 | 119.2° | 119.7° |
| C16 | C12 | C11 | 121.3° | 120.0° |
| C8 | C9 | C10 | 119.5° | 120.0° |
| C8 | C9 | H2 | 120.3° | 120.0° |
| C12 | C11 | C10 | 118.3° | 120.3° |
| C12 | C11 | H3 | 120.8° | 119.9° |
| C9 | C10 | C11 | 121.1° | 120.3° |
| C9 | C10 | H1 | 119.4° | 119.8° |
| C10 | C9 | H2 | 120.2° | 120.0° |
| C11 | C10 | H1 | 119.4° | 119.8° |
| C10 | C11 | H3 | 120.9° | 119.8° |
| H4 | C14 | H5 | 109.5° | 110.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C2 | O1 | C4 | 180.0° | 179.9° |
| O3 | C2 | C4 | N5 | 155.2° | 0.1° |
| O3 | C2 | C4 | H6 | 34.9° | 120.0° |
| O3 | C2 | C4 | H7 | 84.6° | 120.0° |
| O3 | C2 | O1 | H9 | 0.0° | 0.1° |
| O1 | C2 | C4 | N5 | 24.9° | 180.0° |
| O1 | C2 | C4 | H6 | 145.1° | 60.0° |
| O1 | C2 | C4 | H7 | 95.4° | 60.1° |
| C2 | C4 | N5 | H6 | 120.3° | 120.0° |
| C2 | C4 | N5 | H7 | 120.2° | 119.9° |
| C2 | C4 | N5 | C6 | 122.2° | 180.0° |
| C2 | C4 | H6 | H7 | 119.2° | 120.0° |
| C2 | C4 | N5 | H8 | 57.8° | 0.0° |
| C4 | C2 | O1 | H9 | 180.0° | 180.0° |
| C4 | N5 | C6 | H8 | 180.0° | 180.0° |
| C4 | N5 | C6 | O7 | 23.3° | 0.1° |
| C4 | N5 | C6 | C8 | 157.1° | 180.0° |
| N5 | C4 | H6 | H7 | 119.2° | 120.0° |
| N5 | C6 | O7 | C8 | 179.6° | 179.9° |
| N5 | C6 | C8 | C16 | 2.4° | 180.0° |
| N5 | C6 | C8 | C9 | 177.3° | 0.1° |
| C6 | N5 | C4 | H6 | 117.5° | 60.0° |
| C6 | N5 | C4 | H7 | 2.0° | 60.0° |
| O15 | C14 | O13 | H4 | 120.7° | 118.6° |
| O15 | C14 | O13 | H5 | 120.7° | 118.6° |
| O15 | C14 | O13 | C12 | 10.1° | 27.0° |
| C14 | O15 | C16 | C8 | 174.4° | 163.1° |
| C14 | O15 | C16 | C12 | 5.8° | 17.1° |
| O15 | C14 | H4 | H5 | 117.9° | 122.8° |
| C16 | O15 | C14 | O13 | 10.0° | 27.0° |
| O15 | C16 | C8 | C6 | 0.2° | 0.0° |
| O15 | C16 | C12 | O13 | 0.1° | 0.1° |
| O15 | C16 | C8 | C12 | 179.7° | 179.8° |
| O15 | C16 | C8 | C9 | 180.0° | 180.0° |
| O15 | C16 | C12 | C11 | 180.0° | 180.0° |
| C16 | O15 | C14 | H4 | 130.7° | 145.6° |
| C16 | O15 | C14 | H5 | 110.6° | 91.6° |
| C14 | O13 | C12 | C16 | 6.0° | 17.3° |
| C14 | O13 | C12 | C11 | 174.2° | 162.8° |
| O13 | C14 | H4 | H5 | 117.9° | 122.8° |
| O7 | C6 | C8 | C16 | 177.9° | 0.1° |
| O7 | C6 | C8 | C9 | 2.3° | 180.0° |
| O7 | C6 | N5 | H8 | 156.8° | 179.9° |
| C6 | C8 | C16 | C9 | 179.7° | 179.9° |
| C6 | C8 | C16 | C12 | 179.9° | 179.7° |
| C6 | C8 | C9 | C10 | 179.9° | 180.0° |
| C6 | C8 | C9 | H2 | 0.1° | 0.1° |
| C8 | C6 | N5 | H8 | 22.9° | 0.0° |
| O13 | C12 | C16 | C8 | 179.6° | 179.7° |
| O13 | C12 | C16 | C11 | 179.9° | 180.0° |
| O13 | C12 | C11 | C10 | 179.9° | 180.0° |
| O13 | C12 | C11 | H3 | 0.1° | 0.0° |
| C12 | O13 | C14 | H4 | 130.7° | 145.6° |
| C12 | O13 | C14 | H5 | 110.6° | 91.6° |
| C8 | C16 | C12 | C11 | 0.2° | 0.2° |
| C16 | C8 | C9 | C10 | 0.2° | 0.1° |
| C16 | C8 | C9 | H2 | 179.8° | 180.0° |
| C12 | C16 | C8 | C9 | 0.3° | 0.2° |
| C16 | C12 | C11 | C10 | 0.0° | 0.0° |
| C16 | C12 | C11 | H3 | 180.0° | 180.0° |
| C8 | C9 | C10 | H2 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.3° |
| C8 | C9 | C10 | H1 | 179.9° | 180.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.3° |
| C12 | C11 | C10 | H3 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 179.8° | 179.9° |
| C9 | C10 | C11 | H1 | 180.0° | 179.6° |
| C9 | C10 | C11 | H3 | 179.8° | 179.7° |
| C11 | C10 | C9 | H2 | 179.9° | 179.7° |
| H1 | C10 | C9 | H2 | 0.1° | 0.1° |
| H1 | C10 | C11 | H3 | 0.2° | 0.1° |
| H6 | C4 | N5 | H8 | 62.5° | 119.9° |
| H7 | C4 | N5 | H8 | 178.0° | 120.0° |
