N4U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C9 | C7 | sing | 1.51Å | 1.52Å | |
| N6 | C5 | sing | 1.40Å | 1.42Å | |
| N6 | C7 | sing | 1.35Å | 1.34Å | |
| C11 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O8 | doub | 1.21Å | 1.23Å | |
| N12 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C7 | 114.1° | 109.5° |
| C9 | C10 | H19 | 109.5° | 109.5° |
| C9 | C10 | H20 | 109.4° | 109.4° |
| C9 | C10 | H1 | 109.5° | 109.5° |
| C10 | C9 | H18 | 108.3° | 109.5° |
| C10 | C9 | H22 | 108.3° | 109.4° |
| C9 | C7 | N6 | 114.9° | 120.0° |
| C9 | C7 | O8 | 122.5° | 120.0° |
| C7 | C9 | H18 | 108.3° | 109.5° |
| C7 | C9 | H22 | 108.3° | 109.5° |
| C5 | N6 | C7 | 124.3° | 120.0° |
| N6 | C5 | C11 | 120.7° | 120.9° |
| N6 | C5 | C4 | 121.4° | 120.9° |
| C5 | N6 | H17 | 117.9° | 120.0° |
| N6 | C7 | O8 | 122.6° | 120.0° |
| C7 | N6 | H17 | 117.9° | 120.0° |
| C5 | C11 | N12 | 121.3° | 119.0° |
| C11 | C5 | C4 | 118.0° | 118.3° |
| C5 | C11 | H21 | 119.3° | 120.5° |
| C11 | N12 | C2 | 116.9° | 121.0° |
| N12 | C11 | H21 | 119.3° | 120.5° |
| C5 | C4 | N3 | 121.5° | 119.0° |
| C5 | C4 | H16 | 119.2° | 120.5° |
| N12 | C2 | N3 | 125.8° | 121.9° |
| N12 | C2 | C1 | 117.1° | 119.1° |
| C4 | N3 | C2 | 116.6° | 120.9° |
| N3 | C4 | H16 | 119.2° | 120.5° |
| N3 | C2 | C1 | 117.2° | 119.0° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.4° |
| C2 | C1 | H13 | 109.4° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H13 | 109.5° | 109.5° |
| H15 | C1 | H13 | 109.5° | 109.4° |
| H19 | C10 | H20 | 109.5° | 109.5° |
| H19 | C10 | H1 | 109.4° | 109.5° |
| H20 | C10 | H1 | 109.5° | 109.5° |
| H18 | C9 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C7 | H18 | 120.7° | 120.0° |
| C10 | C9 | C7 | H22 | 120.7° | 119.9° |
| C10 | C9 | C7 | N6 | 148.3° | 180.0° |
| C10 | C9 | C7 | O8 | 32.1° | 0.1° |
| C9 | C10 | H19 | H20 | 120.0° | 120.0° |
| C9 | C10 | H19 | H1 | 120.0° | 120.0° |
| C9 | C10 | H20 | H1 | 120.0° | 120.0° |
| C10 | C9 | H18 | H22 | 117.9° | 120.0° |
| C9 | C7 | N6 | C5 | 174.6° | 174.8° |
| C9 | C7 | N6 | O8 | 179.6° | 180.0° |
| C7 | C9 | C10 | H19 | 180.0° | 59.9° |
| C7 | C9 | C10 | H20 | 60.0° | 60.1° |
| C7 | C9 | C10 | H1 | 60.0° | 180.0° |
| C7 | C9 | H18 | H22 | 117.9° | 120.0° |
| C9 | C7 | N6 | H17 | 5.4° | 5.3° |
| C5 | N6 | C7 | H17 | 180.0° | 179.9° |
| N6 | C5 | C11 | C4 | 180.0° | 179.5° |
| N6 | C5 | C11 | N12 | 180.0° | 179.8° |
| C5 | N6 | C7 | O8 | 5.0° | 5.2° |
| N6 | C5 | C4 | N3 | 180.0° | 180.0° |
| N6 | C5 | C11 | H21 | 0.0° | 0.6° |
| N6 | C5 | C4 | H16 | 0.0° | 0.5° |
| C7 | N6 | C5 | C11 | 138.6° | 148.0° |
| C7 | N6 | C5 | C4 | 41.4° | 32.5° |
| N6 | C7 | C9 | H18 | 27.6° | 60.0° |
| N6 | C7 | C9 | H22 | 91.0° | 60.0° |
| C5 | C11 | N12 | H21 | 180.0° | 179.2° |
| C5 | C11 | N12 | C2 | 0.1° | 0.5° |
| C11 | C5 | C4 | N3 | 0.0° | 0.5° |
| C11 | C5 | N6 | H17 | 41.4° | 31.9° |
| C11 | C5 | C4 | H16 | 180.0° | 179.9° |
| N12 | C11 | C5 | C4 | 0.0° | 0.8° |
| C11 | N12 | C2 | N3 | 0.1° | 0.0° |
| C11 | N12 | C2 | C1 | 180.0° | 179.7° |
| C5 | C4 | N3 | H16 | 180.0° | 179.5° |
| C5 | C4 | N3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C11 | H21 | 180.0° | 180.0° |
| C4 | C5 | N6 | H17 | 138.6° | 147.6° |
| O8 | C7 | C9 | H18 | 152.8° | 120.0° |
| O8 | C7 | C9 | H22 | 88.6° | 120.0° |
| O8 | C7 | N6 | H17 | 175.0° | 174.7° |
| N12 | C2 | N3 | C4 | 0.1° | 0.2° |
| N12 | C2 | N3 | C1 | 179.9° | 179.7° |
| N12 | C2 | C1 | H14 | 0.0° | 89.7° |
| N12 | C2 | C1 | H15 | 120.0° | 30.3° |
| N12 | C2 | C1 | H13 | 120.0° | 150.3° |
| C2 | N12 | C11 | H21 | 179.9° | 179.7° |
| C4 | N3 | C2 | C1 | 180.0° | 179.9° |
| N3 | C2 | C1 | H14 | 179.9° | 90.0° |
| N3 | C2 | C1 | H15 | 59.9° | 149.9° |
| N3 | C2 | C1 | H13 | 60.1° | 30.0° |
| C2 | N3 | C4 | H16 | 180.0° | 179.6° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| C2 | C1 | H14 | H13 | 120.0° | 120.0° |
| C2 | C1 | H15 | H13 | 120.0° | 119.9° |
| H14 | C1 | H15 | H13 | 120.0° | 120.0° |
| H19 | C10 | H20 | H1 | 120.0° | 120.0° |
| H19 | C10 | C9 | H18 | 59.3° | 180.0° |
| H19 | C10 | C9 | H22 | 59.3° | 60.0° |
| H20 | C10 | C9 | H18 | 60.7° | 60.0° |
| H20 | C10 | C9 | H22 | 179.4° | 180.0° |
| H1 | C10 | C9 | H18 | 179.3° | 60.0° |
| H1 | C10 | C9 | H22 | 60.7° | 60.0° |
