NU4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | sing | 1.39Å | 1.41Å | |
| N1 | C6 | sing | 1.35Å | 1.37Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| N2 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.34Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.47Å | |
| C6 | O2 | doub | 1.22Å | 1.23Å | |
| C3 | O1 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | C2 | doub | 1.36Å | 1.36Å | Aromatic |
| O1 | C2 | sing | 1.34Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N1 | C6 | 128.0° | 120.0° |
| N1 | C7 | C8 | 121.9° | 120.8° |
| N1 | C7 | C11 | 120.5° | 120.8° |
| C7 | N1 | H1 | 116.0° | 120.0° |
| N1 | C6 | C5 | 115.4° | 120.0° |
| N1 | C6 | O2 | 122.8° | 120.0° |
| C6 | N1 | H1 | 116.0° | 120.0° |
| C7 | C8 | C9 | 118.9° | 119.1° |
| C8 | C7 | C11 | 117.6° | 118.3° |
| C7 | C8 | H3 | 120.6° | 120.5° |
| C8 | C9 | N2 | 124.2° | 120.8° |
| C9 | C8 | H3 | 120.5° | 120.4° |
| C8 | C9 | H10 | 117.9° | 119.5° |
| C7 | C11 | C10 | 118.9° | 119.1° |
| C7 | C11 | H8 | 120.6° | 120.4° |
| C9 | N2 | C10 | 116.2° | 121.9° |
| N2 | C9 | H10 | 117.9° | 119.6° |
| C11 | C10 | N2 | 124.3° | 120.8° |
| C11 | C10 | H4 | 117.9° | 119.6° |
| C10 | C11 | H8 | 120.6° | 120.5° |
| N2 | C10 | H4 | 117.9° | 119.6° |
| C3 | C4 | C5 | 107.4° | 105.9° |
| C4 | C3 | O1 | 109.8° | 109.1° |
| C3 | C4 | H2 | 126.3° | 127.0° |
| C4 | C3 | H9 | 125.1° | 125.4° |
| C4 | C5 | C6 | 128.2° | 127.2° |
| C4 | C5 | C2 | 106.2° | 105.6° |
| C5 | C4 | H2 | 126.3° | 127.1° |
| C5 | C6 | O2 | 121.8° | 120.0° |
| C6 | C5 | C2 | 125.6° | 127.2° |
| C3 | O1 | C2 | 107.2° | 110.9° |
| O1 | C3 | H9 | 125.1° | 125.5° |
| C5 | C2 | O1 | 109.4° | 108.4° |
| C5 | C2 | C1 | 134.8° | 125.8° |
| O1 | C2 | C1 | 115.8° | 125.8° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.4° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N1 | C6 | H1 | 180.0° | 179.8° |
| N1 | C7 | C8 | C11 | 179.7° | 179.7° |
| N1 | C7 | C8 | C9 | 179.9° | 180.0° |
| N1 | C7 | C11 | C10 | 179.8° | 180.0° |
| C7 | N1 | C6 | C5 | 159.1° | 174.7° |
| C7 | N1 | C6 | O2 | 21.0° | 5.2° |
| N1 | C7 | C8 | H3 | 0.1° | 0.1° |
| N1 | C7 | C11 | H8 | 0.2° | 0.0° |
| C6 | N1 | C7 | C8 | 39.6° | 32.8° |
| C6 | N1 | C7 | C11 | 140.8° | 147.5° |
| N1 | C6 | C5 | C4 | 12.5° | 0.1° |
| N1 | C6 | C5 | O2 | 179.9° | 179.9° |
| N1 | C6 | C5 | C2 | 167.7° | 180.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | N2 | 0.2° | 0.1° |
| C8 | C7 | C11 | C10 | 0.5° | 0.3° |
| C8 | C7 | N1 | H1 | 140.4° | 147.0° |
| C8 | C7 | C11 | H8 | 179.5° | 179.7° |
| C7 | C8 | C9 | H10 | 179.8° | 180.0° |
| C9 | C8 | C7 | C11 | 0.4° | 0.3° |
| C8 | C9 | N2 | H10 | 180.0° | 179.9° |
| C8 | C9 | N2 | C10 | 0.1° | 0.2° |
| C7 | C11 | C10 | H8 | 180.0° | 180.0° |
| C7 | C11 | C10 | N2 | 0.4° | 0.0° |
| C11 | C7 | N1 | H1 | 39.2° | 32.7° |
| C11 | C7 | C8 | H3 | 179.6° | 179.8° |
| C7 | C11 | C10 | H4 | 179.5° | 180.0° |
| C9 | N2 | C10 | C11 | 0.3° | 0.3° |
| N2 | C9 | C8 | H3 | 179.8° | 179.9° |
| C9 | N2 | C10 | H4 | 179.7° | 179.7° |
| C11 | C10 | N2 | H4 | 180.0° | 180.0° |
| N2 | C10 | C11 | H8 | 179.5° | 180.0° |
| C10 | N2 | C9 | H10 | 179.9° | 179.7° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 179.8° | 180.0° |
| C4 | C3 | O1 | H9 | 180.0° | 180.0° |
| C3 | C4 | C5 | C2 | 0.1° | 0.0° |
| C4 | C3 | O1 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | C2 | 179.8° | 180.0° |
| C4 | C5 | C6 | O2 | 167.4° | 180.0° |
| C5 | C4 | C3 | O1 | 0.0° | 0.0° |
| C4 | C5 | C2 | O1 | 0.1° | 0.0° |
| C4 | C5 | C2 | C1 | 179.9° | 180.0° |
| C5 | C4 | C3 | H9 | 180.0° | 180.0° |
| C6 | C5 | C2 | O1 | 179.7° | 180.0° |
| C6 | C5 | C2 | C1 | 0.1° | 0.0° |
| C5 | C6 | N1 | H1 | 20.9° | 5.1° |
| C6 | C5 | C4 | H2 | 0.3° | 0.3° |
| O2 | C6 | C5 | C2 | 12.4° | 0.0° |
| O2 | C6 | N1 | H1 | 159.0° | 175.0° |
| C3 | O1 | C2 | C5 | 0.1° | 0.0° |
| C3 | O1 | C2 | C1 | 180.0° | 180.0° |
| O1 | C3 | C4 | H2 | 180.0° | 179.7° |
| C5 | C2 | O1 | C1 | 179.9° | 180.0° |
| C2 | C5 | C4 | H2 | 179.9° | 179.7° |
| C5 | C2 | C1 | H5 | 179.8° | 90.0° |
| C5 | C2 | C1 | H6 | 59.8° | 150.0° |
| C5 | C2 | C1 | H7 | 60.2° | 30.0° |
| O1 | C2 | C1 | H5 | 0.0° | 90.0° |
| O1 | C2 | C1 | H6 | 120.0° | 30.1° |
| O1 | C2 | C1 | H7 | 120.0° | 150.0° |
| C2 | O1 | C3 | H9 | 179.9° | 180.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.1° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| H2 | C4 | C3 | H9 | 0.0° | 0.3° |
| H3 | C8 | C9 | H10 | 0.2° | 0.2° |
| H4 | C10 | C11 | H8 | 0.5° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
