NU3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.35Å | 1.35Å | |
| C | O | doub | 1.22Å | 1.24Å | |
| C | C1 | sing | 1.47Å | 1.50Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| O1 | C10 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C6 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | C13 | sing | 1.35Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C13 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| N | HN | sing | 0.97Å | 1.00Å | |
| N | HNA | sing | 0.97Å | 1.00Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.2° | 120.0° |
| N | C | C1 | 117.9° | 120.0° |
| C | N | HN | 120.0° | 120.0° |
| C | N | HNA | 120.0° | 120.1° |
| O | C | C1 | 119.8° | 120.0° |
| C | C1 | C2 | 119.3° | 120.3° |
| C | C1 | C13 | 119.0° | 120.3° |
| C2 | C1 | C13 | 121.7° | 119.4° |
| C1 | C2 | C3 | 120.7° | 120.4° |
| C1 | C2 | H2 | 119.6° | 119.8° |
| C1 | C13 | N2 | 136.3° | 133.3° |
| C1 | C13 | C5 | 115.2° | 119.3° |
| C5 | N1 | C6 | 107.2° | 107.0° |
| N1 | C5 | C4 | 130.7° | 133.8° |
| N1 | C5 | C13 | 105.6° | 106.1° |
| C5 | N1 | HN1 | 126.4° | 126.5° |
| N1 | C6 | N2 | 112.6° | 109.6° |
| N1 | C6 | C7 | 122.8° | 125.2° |
| C6 | N1 | HN1 | 126.4° | 126.5° |
| O1 | C10 | C9 | 121.2° | 119.9° |
| O1 | C10 | C11 | 119.0° | 119.9° |
| C10 | O1 | HO1 | 109.5° | 114.1° |
| C2 | C3 | C4 | 120.4° | 120.6° |
| C3 | C2 | H2 | 119.6° | 119.8° |
| C2 | C3 | H3 | 119.8° | 119.7° |
| C6 | N2 | C13 | 106.1° | 109.8° |
| N2 | C6 | C7 | 124.6° | 125.2° |
| N2 | C13 | C5 | 108.5° | 107.4° |
| C3 | C4 | C5 | 118.2° | 120.2° |
| C4 | C3 | H3 | 119.8° | 119.7° |
| C3 | C4 | H4 | 120.9° | 119.9° |
| C4 | C5 | C13 | 123.7° | 120.1° |
| C5 | C4 | H4 | 120.9° | 119.9° |
| C6 | C7 | C8 | 121.1° | 120.1° |
| C6 | C7 | C12 | 120.4° | 120.1° |
| C8 | C7 | C12 | 118.5° | 119.8° |
| C7 | C8 | C9 | 120.9° | 119.9° |
| C7 | C8 | H8 | 119.6° | 120.0° |
| C7 | C12 | C11 | 120.9° | 119.9° |
| C7 | C12 | H12 | 119.6° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.1° |
| C9 | C8 | H8 | 119.6° | 120.1° |
| C8 | C9 | H9 | 120.0° | 119.9° |
| C9 | C10 | C11 | 119.8° | 120.2° |
| C10 | C9 | H9 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C10 | C11 | H11 | 120.0° | 119.9° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | H12 | 119.5° | 120.1° |
| HN | N | HNA | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 178.2° | 179.7° |
| N | C | C1 | C2 | 177.8° | 0.0° |
| N | C | C1 | C13 | 5.4° | 179.7° |
| C | N | HN | HNA | 180.0° | 180.0° |
| O | C | C1 | C2 | 0.4° | 179.7° |
| O | C | C1 | C13 | 176.3° | 0.5° |
| O | C | N | HN | 0.0° | 0.0° |
| O | C | N | HNA | 180.0° | 180.0° |
| C | C1 | C2 | C13 | 176.7° | 179.7° |
| C | C1 | C2 | C3 | 174.2° | 179.9° |
| C | C1 | C13 | N2 | 5.8° | 0.0° |
| C | C1 | C13 | C5 | 174.8° | 179.7° |
| C1 | C | N | HN | 178.2° | 179.8° |
| C1 | C | N | HNA | 1.8° | 0.3° |
| C | C1 | C2 | H2 | 5.8° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C13 | N2 | 177.6° | 179.7° |
| C1 | C2 | C3 | C4 | 1.5° | 0.1° |
| C2 | C1 | C13 | C5 | 1.9° | 0.6° |
| C1 | C2 | C3 | H3 | 178.5° | 180.0° |
| C1 | C13 | C5 | N1 | 179.8° | 179.7° |
| C13 | C1 | C2 | C3 | 2.4° | 0.3° |
| C1 | C13 | N2 | C6 | 179.4° | 179.3° |
| C1 | C13 | N2 | C5 | 179.5° | 179.8° |
| C1 | C13 | C5 | C4 | 0.5° | 0.6° |
| C13 | C1 | C2 | H2 | 177.6° | 179.7° |
| C5 | N1 | C6 | HN1 | 180.0° | 179.9° |
| C5 | N1 | C6 | N2 | 1.2° | 0.6° |
| N1 | C5 | C13 | N2 | 0.6° | 0.1° |
| N1 | C5 | C4 | C3 | 179.3° | 180.0° |
| N1 | C5 | C4 | C13 | 179.6° | 179.7° |
| C5 | N1 | C6 | C7 | 177.2° | 180.0° |
| N1 | C5 | C4 | H4 | 0.7° | 0.1° |
| N1 | C6 | N2 | C7 | 178.3° | 179.4° |
| N1 | C6 | N2 | C13 | 0.7° | 0.7° |
| C6 | N1 | C5 | C4 | 178.6° | 180.0° |
| C6 | N1 | C5 | C13 | 1.1° | 0.2° |
| N1 | C6 | C7 | C8 | 12.4° | 180.0° |
| N1 | C6 | C7 | C12 | 169.1° | 0.3° |
| O1 | C10 | C9 | C8 | 178.5° | 180.0° |
| O1 | C10 | C9 | C11 | 178.5° | 180.0° |
| O1 | C10 | C11 | C12 | 179.1° | 179.7° |
| O1 | C10 | C9 | H9 | 1.5° | 0.0° |
| O1 | C10 | C11 | H11 | 0.9° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C6 | N2 | C13 | C5 | 0.0° | 0.5° |
| N2 | C6 | C7 | C8 | 165.7° | 0.6° |
| N2 | C6 | C7 | C12 | 12.7° | 179.7° |
| N2 | C6 | N1 | HN1 | 178.9° | 179.5° |
| N2 | C13 | C5 | C4 | 179.0° | 179.6° |
| C13 | N2 | C6 | C7 | 177.6° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C13 | 0.3° | 0.3° |
| C4 | C3 | C2 | H2 | 178.5° | 180.0° |
| C4 | C5 | N1 | HN1 | 1.4° | 0.1° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C13 | C5 | N1 | HN1 | 179.0° | 179.8° |
| C13 | C5 | C4 | H4 | 179.7° | 179.8° |
| C6 | C7 | C8 | C12 | 178.5° | 179.7° |
| C6 | C7 | C8 | C9 | 176.9° | 180.0° |
| C6 | C7 | C12 | C11 | 177.5° | 179.7° |
| C7 | C6 | N1 | HN1 | 2.8° | 0.1° |
| C6 | C7 | C8 | H8 | 3.0° | 0.0° |
| C6 | C7 | C12 | H12 | 2.5° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.1° | 0.0° |
| C8 | C7 | C12 | C11 | 1.0° | 0.6° |
| C7 | C8 | C9 | H9 | 178.9° | 180.0° |
| C8 | C7 | C12 | H12 | 179.0° | 179.8° |
| C12 | C7 | C8 | C9 | 1.5° | 0.3° |
| C7 | C12 | C11 | C10 | 0.0° | 0.6° |
| C7 | C12 | C11 | H12 | 180.0° | 179.7° |
| C12 | C7 | C8 | H8 | 178.5° | 179.7° |
| C7 | C12 | C11 | H11 | 180.0° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | C10 | C11 | C12 | 0.5° | 0.3° |
| C9 | C10 | O1 | HO1 | 180.0° | 90.0° |
| C10 | C9 | C8 | H8 | 179.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.5° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C11 | C10 | O1 | HO1 | 1.5° | 89.9° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.8° |
| H2 | C2 | C3 | H3 | 1.5° | 0.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| H8 | C8 | C9 | H9 | 1.0° | 0.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
