N6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | S3 | sing | 1.81Å | 1.77Å | |
| C9 | N10 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N10 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| O5 | S3 | doub | 1.42Å | 1.44Å | |
| C11 | N12 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| S3 | N6 | sing | 1.66Å | 1.64Å | |
| S3 | O4 | doub | 1.42Å | 1.43Å | |
| N12 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | N6 | sing | 1.39Å | 1.43Å | |
| C16 | C15 | sing | 1.46Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 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 | |
| C15 | H24 | sing | 1.08Å | 1.08Å | |
| N6 | H20 | sing | 0.97Å | 1.00Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å | |
| N12 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | S3 | 111.3° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H17 | 109.5° | 109.4° |
| C2 | C1 | H18 | 109.4° | 109.5° |
| C1 | C2 | H19 | 109.0° | 109.4° |
| C1 | C2 | H25 | 109.0° | 109.5° |
| C2 | S3 | O5 | 108.4° | 110.5° |
| C2 | S3 | N6 | 106.9° | 104.4° |
| C2 | S3 | O4 | 106.8° | 110.6° |
| S3 | C2 | H19 | 109.0° | 109.5° |
| S3 | C2 | H25 | 109.0° | 109.5° |
| N10 | C9 | C8 | 123.3° | 121.6° |
| C9 | N10 | C11 | 115.6° | 121.9° |
| N10 | C9 | H22 | 118.3° | 119.2° |
| C9 | C8 | C7 | 120.1° | 119.3° |
| C9 | C8 | H21 | 120.0° | 120.3° |
| C8 | C9 | H22 | 118.3° | 119.2° |
| N10 | C11 | N12 | 126.7° | 133.1° |
| N10 | C11 | C16 | 126.0° | 119.9° |
| C8 | C7 | C16 | 118.0° | 117.9° |
| C8 | C7 | N6 | 121.4° | 121.0° |
| C7 | C8 | H21 | 120.0° | 120.4° |
| O5 | S3 | N6 | 107.8° | 104.3° |
| O5 | S3 | O4 | 119.4° | 121.0° |
| N12 | C11 | C16 | 107.4° | 107.0° |
| C11 | N12 | C14 | 110.3° | 110.0° |
| C11 | N12 | H13 | 124.8° | 125.0° |
| C11 | C16 | C7 | 117.0° | 119.4° |
| C11 | C16 | C15 | 107.2° | 106.3° |
| N6 | S3 | O4 | 106.9° | 104.3° |
| S3 | N6 | C7 | 128.0° | 120.0° |
| S3 | N6 | H20 | 104.7° | 120.0° |
| N12 | C14 | C15 | 107.2° | 109.8° |
| N12 | C14 | H23 | 126.4° | 125.1° |
| C14 | N12 | H13 | 124.9° | 125.0° |
| C16 | C7 | N6 | 120.6° | 121.0° |
| C7 | C16 | C15 | 135.7° | 134.3° |
| C7 | N6 | H20 | 104.7° | 120.0° |
| C16 | C15 | C14 | 107.8° | 106.9° |
| C16 | C15 | H24 | 126.1° | 126.6° |
| C15 | C14 | H23 | 126.4° | 125.1° |
| C14 | C15 | H24 | 126.1° | 126.5° |
| H1 | C1 | H17 | 109.4° | 109.5° |
| H1 | C1 | H18 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.5° |
| H19 | C2 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | S3 | H19 | 120.3° | 120.0° |
| C1 | C2 | S3 | H25 | 120.3° | 120.0° |
| C1 | C2 | S3 | O5 | 178.4° | 68.4° |
| C1 | C2 | S3 | N6 | 62.4° | 180.0° |
| C1 | C2 | S3 | O4 | 51.8° | 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 | 119.2° | 120.0° |
| C2 | S3 | O5 | N6 | 115.4° | 111.7° |
| C2 | S3 | O5 | O4 | 122.4° | 131.5° |
| C2 | S3 | N6 | O4 | 114.1° | 116.1° |
| C2 | S3 | N6 | C7 | 74.5° | 65.0° |
| S3 | C2 | C1 | H1 | 180.0° | 60.0° |
| S3 | C2 | C1 | H17 | 60.0° | 180.0° |
| S3 | C2 | C1 | H18 | 60.0° | 60.0° |
| S3 | C2 | H19 | H25 | 119.1° | 120.1° |
| C2 | S3 | N6 | H20 | 163.0° | 115.0° |
| N10 | C9 | C8 | H22 | 180.0° | 179.7° |
| N10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | N10 | C11 | N12 | 180.0° | 179.9° |
| C9 | N10 | C11 | C16 | 0.1° | 0.5° |
| N10 | C9 | C8 | H21 | 180.0° | 180.0° |
| C8 | C9 | N10 | C11 | 0.0° | 0.2° |
| C9 | C8 | C7 | H21 | 180.0° | 180.0° |
| C9 | C8 | C7 | C16 | 0.0° | 0.0° |
| C9 | C8 | C7 | N6 | 179.9° | 179.8° |
| N10 | C11 | N12 | C16 | 180.0° | 179.5° |
| N10 | C11 | N12 | C14 | 180.0° | 179.4° |
| N10 | C11 | C16 | C7 | 0.1° | 0.5° |
| N10 | C11 | C16 | C15 | 180.0° | 179.6° |
| C11 | N10 | C9 | H22 | 180.0° | 180.0° |
| N10 | C11 | N12 | H13 | 0.1° | 0.5° |
| C8 | C7 | C16 | C11 | 0.1° | 0.2° |
| C8 | C7 | N6 | S3 | 31.0° | 35.2° |
| C8 | C7 | C16 | N6 | 179.9° | 179.8° |
| C8 | C7 | C16 | C15 | 180.0° | 179.8° |
| C8 | C7 | N6 | H20 | 91.5° | 144.8° |
| C7 | C8 | C9 | H22 | 180.0° | 179.7° |
| O5 | S3 | N6 | O4 | 129.5° | 127.8° |
| O5 | S3 | N6 | C7 | 41.9° | 178.9° |
| O5 | S3 | C2 | H19 | 58.2° | 51.6° |
| O5 | S3 | C2 | H25 | 61.2° | 171.6° |
| O5 | S3 | N6 | H20 | 80.6° | 1.1° |
| C11 | N12 | C14 | H13 | 180.0° | 180.0° |
| N12 | C11 | C16 | C7 | 179.9° | 180.0° |
| N12 | C11 | C16 | C15 | 0.0° | 0.0° |
| C11 | N12 | C14 | C15 | 0.0° | 0.1° |
| C11 | N12 | C14 | H23 | 180.0° | 180.0° |
| C16 | C11 | N12 | C14 | 0.0° | 0.0° |
| C11 | C16 | C7 | C15 | 179.9° | 180.0° |
| C11 | C16 | C7 | N6 | 180.0° | 180.0° |
| C11 | C16 | C15 | C14 | 0.0° | 0.0° |
| C11 | C16 | C15 | H24 | 179.9° | 180.0° |
| C16 | C11 | N12 | H13 | 180.0° | 180.0° |
| S3 | N6 | C7 | C16 | 149.1° | 145.0° |
| S3 | N6 | C7 | H20 | 122.5° | 180.0° |
| N6 | S3 | C2 | H19 | 57.8° | 60.0° |
| N6 | S3 | C2 | H25 | 177.3° | 60.0° |
| O4 | S3 | N6 | C7 | 171.4° | 51.1° |
| O4 | S3 | C2 | H19 | 172.0° | 171.7° |
| O4 | S3 | C2 | H25 | 68.5° | 51.6° |
| O4 | S3 | N6 | H20 | 48.9° | 128.9° |
| N12 | C14 | C15 | C16 | 0.0° | 0.1° |
| N12 | C14 | C15 | H23 | 180.0° | 180.0° |
| N12 | C14 | C15 | H24 | 180.0° | 180.0° |
| C7 | C16 | C15 | C14 | 179.9° | 180.0° |
| C16 | C7 | C8 | H21 | 179.9° | 180.0° |
| C7 | C16 | C15 | H24 | 0.1° | 0.0° |
| C16 | C7 | N6 | H20 | 88.5° | 35.0° |
| N6 | C7 | C16 | C15 | 0.1° | 0.0° |
| N6 | C7 | C8 | H21 | 0.0° | 0.2° |
| C16 | C15 | C14 | H24 | 180.0° | 180.0° |
| C16 | C15 | C14 | H23 | 180.0° | 180.0° |
| C15 | C14 | N12 | H13 | 180.0° | 180.0° |
| H1 | C1 | H17 | H18 | 120.0° | 120.0° |
| H1 | C1 | C2 | H19 | 59.7° | 180.0° |
| H1 | C1 | C2 | H25 | 59.7° | 60.0° |
| H17 | C1 | C2 | H19 | 60.3° | 60.0° |
| H17 | C1 | C2 | H25 | 179.7° | 60.0° |
| H18 | C1 | C2 | H19 | 179.7° | 60.0° |
| H18 | C1 | C2 | H25 | 60.3° | 180.0° |
| H21 | C8 | C9 | H22 | 0.0° | 0.3° |
| H23 | C14 | C15 | H24 | 0.1° | 0.0° |
| H23 | C14 | N12 | H13 | 0.0° | 0.0° |
