N8U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | S3 | sing | 1.81Å | 1.78Å | |
| C14 | N13 | doub | 1.30Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.35Å | Aromatic |
| N13 | N11 | sing | 1.40Å | 1.35Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C10 | sing | 1.41Å | 1.37Å | Aromatic |
| C16 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| O5 | S3 | doub | 1.42Å | 1.43Å | |
| S3 | N6 | sing | 1.66Å | 1.62Å | |
| S3 | O4 | doub | 1.42Å | 1.43Å | |
| N11 | C10 | sing | 1.37Å | 1.35Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N6 | sing | 1.40Å | 1.41Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H23 | sing | 1.08Å | 1.08Å | |
| C16 | H24 | sing | 1.08Å | 1.08Å | |
| N6 | H20 | sing | 0.97Å | 1.00Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å | |
| N11 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | S3 | 112.2° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C1 | C2 | H19 | 108.8° | 109.5° |
| C1 | C2 | H25 | 108.8° | 109.5° |
| C2 | S3 | O5 | 108.3° | 110.6° |
| C2 | S3 | N6 | 108.0° | 104.4° |
| C2 | S3 | O4 | 106.7° | 110.5° |
| S3 | C2 | H19 | 108.8° | 109.5° |
| S3 | C2 | H25 | 108.8° | 109.5° |
| N13 | C14 | C15 | 111.5° | 107.8° |
| C14 | N13 | N11 | 105.6° | 110.1° |
| N13 | C14 | H23 | 124.3° | 126.1° |
| C14 | C15 | C16 | 135.2° | 133.9° |
| C14 | C15 | C10 | 105.9° | 106.4° |
| C15 | C14 | H23 | 124.3° | 126.2° |
| N13 | N11 | C10 | 110.0° | 109.1° |
| N13 | N11 | H12 | 125.0° | 125.5° |
| C16 | C15 | C10 | 119.0° | 119.7° |
| C15 | C16 | C7 | 119.6° | 119.4° |
| C15 | C16 | H24 | 120.2° | 120.3° |
| C15 | C10 | N11 | 107.1° | 106.7° |
| C15 | C10 | C9 | 121.6° | 119.6° |
| C16 | C7 | N6 | 122.7° | 119.8° |
| C16 | C7 | C8 | 120.2° | 120.3° |
| C7 | C16 | H24 | 120.2° | 120.3° |
| O5 | S3 | N6 | 107.3° | 104.3° |
| O5 | S3 | O4 | 119.8° | 121.0° |
| N6 | S3 | O4 | 106.3° | 104.3° |
| S3 | N6 | C7 | 122.0° | 120.0° |
| S3 | N6 | H20 | 106.3° | 120.0° |
| N11 | C10 | C9 | 131.3° | 133.7° |
| C10 | N11 | H12 | 125.0° | 125.5° |
| C10 | C9 | C8 | 119.1° | 120.1° |
| C10 | C9 | H22 | 120.4° | 119.9° |
| N6 | C7 | C8 | 117.1° | 119.8° |
| C7 | N6 | H20 | 106.2° | 120.0° |
| C7 | C8 | C9 | 120.4° | 120.8° |
| C7 | C8 | H21 | 119.8° | 119.6° |
| C9 | C8 | H21 | 119.8° | 119.6° |
| C8 | C9 | H22 | 120.4° | 120.0° |
| H1 | C1 | H17 | 109.5° | 109.4° |
| H1 | C1 | H18 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.5° |
| H19 | C2 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | S3 | H19 | 120.4° | 120.0° |
| C1 | C2 | S3 | H25 | 120.4° | 120.0° |
| C1 | C2 | S3 | O5 | 77.7° | 68.4° |
| C1 | C2 | S3 | N6 | 166.4° | 180.0° |
| C1 | C2 | S3 | O4 | 52.5° | 68.4° |
| C2 | C1 | H1 | H17 | 120.0° | 120.0° |
| C2 | C1 | H1 | H18 | 120.0° | 120.0° |
| C2 | C1 | H17 | H18 | 120.0° | 120.0° |
| C1 | C2 | H19 | H25 | 118.7° | 120.0° |
| C2 | S3 | O5 | N6 | 116.3° | 111.7° |
| C2 | S3 | O5 | O4 | 122.5° | 131.5° |
| C2 | S3 | N6 | O4 | 114.2° | 116.0° |
| C2 | S3 | N6 | C7 | 44.7° | 65.0° |
| S3 | C2 | C1 | H1 | 180.0° | 60.0° |
| S3 | C2 | C1 | H17 | 60.0° | 60.0° |
| S3 | C2 | C1 | H18 | 60.0° | 180.0° |
| S3 | C2 | H19 | H25 | 118.8° | 120.0° |
| C2 | S3 | N6 | H20 | 77.0° | 115.0° |
| N13 | C14 | C15 | H23 | 180.0° | 179.5° |
| N13 | C14 | C15 | C16 | 179.9° | 179.7° |
| N13 | C14 | C15 | C10 | 0.0° | 0.4° |
| C14 | N13 | N11 | C10 | 0.0° | 0.5° |
| C14 | N13 | N11 | H12 | 180.0° | 179.5° |
| C15 | C14 | N13 | N11 | 0.0° | 0.5° |
| C14 | C15 | C16 | C10 | 179.8° | 179.9° |
| C14 | C15 | C16 | C7 | 180.0° | 180.0° |
| C14 | C15 | C10 | N11 | 0.0° | 0.1° |
| C14 | C15 | C10 | C9 | 180.0° | 179.8° |
| C14 | C15 | C16 | H24 | 0.0° | 0.0° |
| N13 | N11 | C10 | C15 | 0.0° | 0.2° |
| N13 | N11 | C10 | H12 | 180.0° | 180.0° |
| N13 | N11 | C10 | C9 | 180.0° | 180.0° |
| N11 | N13 | C14 | H23 | 180.0° | 180.0° |
| C15 | C16 | C7 | H24 | 180.0° | 180.0° |
| C16 | C15 | C10 | N11 | 179.9° | 179.9° |
| C16 | C15 | C10 | C9 | 0.1° | 0.2° |
| C15 | C16 | C7 | N6 | 179.9° | 180.0° |
| C15 | C16 | C7 | C8 | 0.2° | 0.3° |
| C16 | C15 | C14 | H23 | 0.1° | 0.2° |
| C10 | C15 | C16 | C7 | 0.2° | 0.0° |
| C15 | C10 | N11 | C9 | 180.0° | 179.9° |
| C15 | C10 | C9 | C8 | 0.1° | 0.2° |
| C10 | C15 | C14 | H23 | 180.0° | 179.9° |
| C10 | C15 | C16 | H24 | 179.8° | 179.9° |
| C15 | C10 | C9 | H22 | 179.9° | 180.0° |
| C15 | C10 | N11 | H12 | 180.0° | 179.8° |
| C16 | C7 | N6 | S3 | 127.0° | 135.3° |
| C16 | C7 | N6 | C8 | 179.9° | 179.7° |
| C16 | C7 | C8 | C9 | 0.1° | 0.3° |
| C16 | C7 | C8 | H21 | 179.9° | 179.8° |
| C16 | C7 | N6 | H20 | 5.3° | 44.7° |
| O5 | S3 | N6 | O4 | 129.4° | 127.9° |
| O5 | S3 | N6 | C7 | 161.2° | 178.9° |
| O5 | S3 | C2 | H19 | 161.9° | 51.7° |
| O5 | S3 | C2 | H25 | 42.7° | 171.6° |
| O5 | S3 | N6 | H20 | 39.5° | 1.1° |
| S3 | N6 | C7 | H20 | 121.7° | 180.0° |
| S3 | N6 | C7 | C8 | 53.0° | 45.0° |
| N6 | S3 | C2 | H19 | 46.0° | 60.0° |
| N6 | S3 | C2 | H25 | 73.2° | 60.0° |
| O4 | S3 | N6 | C7 | 69.4° | 51.1° |
| O4 | S3 | C2 | H19 | 67.9° | 171.6° |
| O4 | S3 | C2 | H25 | 172.9° | 51.7° |
| O4 | S3 | N6 | H20 | 168.8° | 128.9° |
| N11 | C10 | C9 | C8 | 179.9° | 180.0° |
| N11 | C10 | C9 | H22 | 0.1° | 0.2° |
| C10 | C9 | C8 | C7 | 0.1° | 0.1° |
| C10 | C9 | C8 | H22 | 180.0° | 179.8° |
| C10 | C9 | C8 | H21 | 179.9° | 180.0° |
| C9 | C10 | N11 | H12 | 0.0° | 0.1° |
| N6 | C7 | C8 | C9 | 179.9° | 180.0° |
| N6 | C7 | C8 | H21 | 0.1° | 0.1° |
| N6 | C7 | C16 | H24 | 0.1° | 0.0° |
| C7 | C8 | C9 | H21 | 180.0° | 179.9° |
| C8 | C7 | C16 | H24 | 179.8° | 179.7° |
| C8 | C7 | N6 | H20 | 174.8° | 135.0° |
| C7 | C8 | C9 | H22 | 179.9° | 179.7° |
| H1 | C1 | H17 | H18 | 120.0° | 120.0° |
| H1 | C1 | C2 | H19 | 59.6° | 60.0° |
| H1 | C1 | C2 | H25 | 59.6° | NaN° |
| H17 | C1 | C2 | H19 | 60.4° | 180.0° |
| H17 | C1 | C2 | H25 | 179.5° | 60.0° |
| H18 | C1 | C2 | H19 | 179.6° | 60.0° |
| H18 | C1 | C2 | H25 | 60.5° | 60.0° |
| H21 | C8 | C9 | H22 | 0.1° | 0.1° |
