8UB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.46Å | 1.45Å | |
| N1 | C7 | doub | 1.32Å | 1.33Å | |
| N1 | C3 | sing | 1.35Å | 1.39Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| C3 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | O | doub | 1.22Å | 1.23Å | |
| C6 | N | sing | 1.35Å | 1.35Å | |
| C4 | N | sing | 1.38Å | 1.39Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.35Å | 137.51Å | |
| C9 | C10 | sing | 1.42Å | 0.00Å | |
| C10 | C11 | doub | 1.37Å | 0.00Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 0.00Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 0.00Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 0.00Å | Aromatic |
| C9 | H3 | sing | 1.08Å | 0.00Å | |
| C11 | H9 | sing | 1.08Å | 0.00Å | |
| C12 | H11 | sing | 1.08Å | 0.00Å | |
| C13 | H13 | sing | 1.08Å | 0.00Å | |
| C13 | S1 | sing | 1.76Å | 0.00Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | N1 | 121.5° | 120.1° |
| C8 | C7 | C6 | 115.0° | 120.1° |
| C7 | C8 | H2 | 105.0° | 120.0° |
| C7 | C8 | C9 | 150.1° | 120.0° |
| C7 | N1 | C3 | 118.3° | 120.9° |
| N1 | C7 | C6 | 123.5° | 119.9° |
| N1 | C3 | C2 | 119.3° | 119.9° |
| N1 | C3 | C4 | 121.5° | 120.7° |
| C3 | C2 | C1 | 119.9° | 120.0° |
| C2 | C3 | C4 | 119.2° | 119.4° |
| C3 | C2 | H7 | 120.1° | 120.0° |
| C2 | C1 | C | 120.5° | 120.6° |
| C1 | C2 | H7 | 120.0° | 120.0° |
| C2 | C1 | H8 | 119.7° | 119.7° |
| C7 | C6 | O | 124.0° | 120.4° |
| C7 | C6 | N | 114.3° | 119.1° |
| C3 | C4 | N | 118.0° | 120.2° |
| C3 | C4 | C5 | 120.6° | 119.7° |
| C1 | C | C5 | 120.5° | 120.5° |
| C1 | C | H6 | 119.7° | 119.7° |
| C | C1 | H8 | 119.8° | 119.7° |
| O | C6 | N | 121.7° | 120.5° |
| C6 | N | C4 | 124.3° | 119.1° |
| C6 | N | H5 | 117.8° | 120.4° |
| N | C4 | C5 | 121.4° | 120.1° |
| C4 | N | H5 | 117.9° | 120.5° |
| C4 | C5 | C | 119.3° | 119.9° |
| C4 | C5 | H1 | 120.4° | 120.1° |
| C | C5 | H1 | 120.3° | 120.0° |
| C5 | C | H6 | 119.7° | 119.8° |
| H2 | C8 | C9 | 104.9° | 120.0° |
| C8 | C9 | C10 | 90.0° | 120.0° |
| C8 | C9 | H3 | 90.0° | 120.0° |
| C9 | C10 | C11 | 90.0° | 125.4° |
| C9 | C10 | S1 | 90.0° | 125.3° |
| C10 | C9 | H3 | 90.0° | 120.0° |
| C10 | C11 | C12 | 90.0° | 114.4° |
| C11 | C10 | S1 | 90.0° | 109.3° |
| C10 | C11 | H9 | 90.0° | 122.8° |
| C11 | C12 | C13 | 90.0° | 115.2° |
| C12 | C11 | H9 | 90.0° | 122.8° |
| C11 | C12 | H11 | 90.0° | 122.4° |
| C13 | C12 | H11 | 90.0° | 122.4° |
| C12 | C13 | H13 | 90.0° | 125.0° |
| C12 | C13 | S1 | 90.0° | 110.0° |
| C10 | S1 | C13 | 90.0° | 91.1° |
| H13 | C13 | S1 | 90.0° | 125.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | N1 | C6 | 179.0° | 179.2° |
| C8 | C7 | N1 | C3 | 178.5° | 180.0° |
| C8 | C7 | C6 | O | 1.1° | 0.3° |
| C8 | C7 | C6 | N | 178.7° | 179.7° |
| C7 | C8 | H2 | C9 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 90.0° | 180.0° |
| C7 | C8 | C9 | H3 | 90.0° | 0.1° |
| C7 | N1 | C3 | C2 | 179.1° | 179.5° |
| C7 | N1 | C3 | C4 | 0.2° | 0.6° |
| N1 | C7 | C6 | O | 179.9° | 179.4° |
| N1 | C7 | C6 | N | 0.4° | 0.6° |
| N1 | C7 | C8 | H2 | 27.0° | 180.0° |
| N1 | C7 | C8 | C9 | 153.0° | 0.1° |
| N1 | C3 | C2 | C4 | 179.3° | 180.0° |
| N1 | C3 | C2 | C1 | 179.0° | 180.0° |
| C3 | N1 | C7 | C6 | 0.5° | 0.9° |
| N1 | C3 | C4 | N | 0.2° | 0.0° |
| N1 | C3 | C4 | C5 | 179.1° | 179.8° |
| N1 | C3 | C2 | H7 | 0.9° | 0.1° |
| C3 | C2 | C1 | H7 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 0.1° | 0.3° |
| C2 | C3 | C4 | N | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| C3 | C2 | C1 | H8 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C | H8 | 180.0° | 179.8° |
| C2 | C1 | C | C5 | 0.1° | 0.3° |
| C2 | C1 | C | H6 | 179.9° | 179.7° |
| C7 | C6 | O | N | 179.7° | 180.0° |
| C7 | C6 | N | C4 | 0.1° | 0.1° |
| C6 | C7 | C8 | H2 | 152.1° | 0.9° |
| C7 | C6 | N | H5 | 179.9° | 179.9° |
| C6 | C7 | C8 | C9 | 27.9° | 179.1° |
| C3 | C4 | N | C6 | 0.4° | 0.2° |
| C3 | C4 | N | C5 | 179.3° | 179.8° |
| C3 | C4 | C5 | C | 0.0° | 0.2° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | N | H5 | 179.6° | 179.6° |
| C4 | C3 | C2 | H7 | 179.8° | 179.9° |
| C1 | C | C5 | C4 | 0.1° | 0.0° |
| C1 | C | C5 | H6 | 180.0° | 180.0° |
| C1 | C | C5 | H1 | 179.9° | 180.0° |
| C | C1 | C2 | H7 | 179.9° | 179.8° |
| O | C6 | N | C4 | 179.7° | 180.0° |
| O | C6 | N | H5 | 0.3° | 0.1° |
| C6 | N | C4 | H5 | 180.0° | 179.8° |
| C6 | N | C4 | C5 | 179.0° | 180.0° |
| N | C4 | C5 | C | 179.3° | 180.0° |
| N | C4 | C5 | H1 | 0.7° | 0.0° |
| C4 | C5 | C | H1 | 180.0° | 180.0° |
| C5 | C4 | N | H5 | 1.1° | 0.2° |
| C4 | C5 | C | H6 | 179.9° | 179.9° |
| C5 | C | C1 | H8 | 179.9° | 180.0° |
| H1 | C5 | C | H6 | 0.1° | 0.0° |
| H2 | C8 | C9 | C10 | 90.0° | 0.1° |
| H2 | C8 | C9 | H3 | 90.0° | 180.0° |
| H6 | C | C1 | H8 | 0.1° | 0.1° |
| H7 | C2 | C1 | H8 | 0.1° | 0.1° |
| C8 | C9 | C10 | H3 | 90.0° | 179.9° |
| C8 | C9 | C10 | C11 | 90.0° | 180.0° |
| C8 | C9 | C10 | S1 | 90.0° | 0.4° |
| C9 | C10 | C11 | S1 | 90.0° | 179.7° |
| C9 | C10 | C11 | C12 | 90.0° | 180.0° |
| C9 | C10 | C11 | H9 | 90.0° | 0.1° |
| C9 | C10 | S1 | C13 | 90.0° | 180.0° |
| C10 | C11 | C12 | H9 | 90.0° | 179.9° |
| C10 | C11 | C12 | C13 | 90.0° | 0.1° |
| C11 | C10 | C9 | H3 | 90.0° | 0.1° |
| C10 | C11 | C12 | H11 | 90.0° | 179.9° |
| C11 | C10 | S1 | C13 | 90.0° | 0.4° |
| C11 | C12 | C13 | H11 | 90.0° | 180.0° |
| C12 | C11 | C10 | S1 | 90.0° | 0.3° |
| C11 | C12 | C13 | H13 | 90.0° | 180.0° |
| C11 | C12 | C13 | S1 | 90.0° | 0.2° |
| C12 | C13 | S1 | C10 | 90.0° | 0.3° |
| C13 | C12 | C11 | H9 | 90.0° | 180.0° |
| C12 | C13 | H13 | S1 | 90.0° | 179.7° |
| S1 | C10 | C9 | H3 | 90.0° | 179.7° |
| S1 | C10 | C11 | H9 | 90.0° | 179.8° |
| C10 | S1 | C13 | H13 | 90.0° | 179.9° |
| H9 | C11 | C12 | H11 | 90.0° | 0.0° |
| H11 | C12 | C13 | H13 | 90.0° | 0.0° |
| H11 | C12 | C13 | S1 | 90.0° | 179.8° |
