A1JUV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.46Å | 1.41Å | |
| C7 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | O2 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | doub | 1.36Å | 1.37Å | |
| C13 | C12 | doub | 1.31Å | 1.30Å | |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.38Å | 1.38Å | |
| C9 | O2 | sing | 1.36Å | 1.37Å | |
| C9 | C1 | sing | 1.46Å | 1.44Å | |
| N1 | C1 | sing | 1.34Å | 1.36Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.5° | 120.6° |
| C5 | C6 | C7 | 120.3° | 119.8° |
| C6 | C5 | H4 | 119.8° | 119.7° |
| C5 | C6 | H5 | 119.9° | 120.1° |
| C5 | C4 | C3 | 120.7° | 120.6° |
| C5 | C4 | H3 | 119.6° | 119.8° |
| C4 | C5 | H4 | 119.8° | 119.7° |
| C6 | C7 | C8 | 122.5° | 120.7° |
| C6 | C7 | C2 | 118.2° | 119.8° |
| C7 | C6 | H5 | 119.9° | 120.0° |
| C4 | C3 | C2 | 119.4° | 119.9° |
| C4 | C3 | H2 | 120.3° | 120.1° |
| C3 | C4 | H3 | 119.7° | 119.6° |
| C8 | C7 | C2 | 119.2° | 119.5° |
| C7 | C8 | C9 | 120.5° | 118.7° |
| C7 | C8 | H6 | 119.7° | 120.6° |
| C7 | C2 | C3 | 121.0° | 119.3° |
| C7 | C2 | N1 | 118.9° | 120.2° |
| C11 | C10 | O2 | 106.5° | 109.5° |
| C10 | C11 | C12 | 112.6° | 109.5° |
| C11 | C10 | H7 | 110.2° | 109.5° |
| C11 | C10 | H8 | 110.2° | 109.4° |
| C10 | C11 | H9 | 108.7° | 109.5° |
| C10 | C11 | H10 | 108.7° | 109.4° |
| C10 | O2 | C9 | 118.9° | 117.0° |
| O2 | C10 | H7 | 110.2° | 109.5° |
| O2 | C10 | H8 | 110.2° | 109.5° |
| C8 | C9 | O2 | 122.6° | 120.2° |
| C8 | C9 | C1 | 119.9° | 119.6° |
| C9 | C8 | H6 | 119.8° | 120.7° |
| C13 | C12 | C11 | 126.0° | 120.0° |
| C13 | C12 | H11 | 117.0° | 120.0° |
| C12 | C13 | H12 | 120.0° | 120.0° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C12 | C11 | H9 | 108.7° | 109.5° |
| C12 | C11 | H10 | 108.7° | 109.4° |
| C11 | C12 | H11 | 117.0° | 120.1° |
| C3 | C2 | N1 | 120.2° | 120.5° |
| C2 | C3 | H2 | 120.3° | 120.0° |
| C2 | N1 | C1 | 123.3° | 121.2° |
| C2 | N1 | H1 | 118.3° | 119.4° |
| O2 | C9 | C1 | 117.4° | 120.2° |
| C9 | C1 | N1 | 118.1° | 120.8° |
| C9 | C1 | O1 | 122.1° | 119.5° |
| N1 | C1 | O1 | 119.8° | 119.6° |
| C1 | N1 | H1 | 118.3° | 119.4° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H12 | C13 | H13 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.1° | 0.0° |
| C5 | C6 | C7 | C8 | 179.5° | 180.0° |
| C5 | C6 | C7 | C2 | 0.4° | 0.1° |
| C6 | C5 | C4 | H3 | 178.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.8° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.1° | 0.0° |
| C5 | C4 | C3 | H2 | 178.9° | 179.9° |
| C4 | C5 | C6 | H5 | 179.2° | 180.0° |
| C6 | C7 | C8 | C2 | 179.8° | 179.9° |
| C6 | C7 | C8 | C9 | 180.0° | 179.7° |
| C6 | C7 | C2 | C3 | 0.3° | 0.1° |
| C6 | C7 | C2 | N1 | 179.8° | 179.9° |
| C7 | C6 | C5 | H4 | 179.2° | 180.0° |
| C6 | C7 | C8 | H6 | 0.0° | 0.1° |
| C4 | C3 | C2 | C7 | 0.7° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | N1 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 178.9° | 180.0° |
| C7 | C8 | C9 | H6 | 180.0° | 179.7° |
| C8 | C7 | C2 | C3 | 179.5° | 180.0° |
| C8 | C7 | C2 | N1 | 0.1° | 0.0° |
| C7 | C8 | C9 | O2 | 179.3° | 180.0° |
| C7 | C8 | C9 | C1 | 0.6° | 0.6° |
| C8 | C7 | C6 | H5 | 0.5° | 0.1° |
| C2 | C7 | C8 | C9 | 0.2° | 0.3° |
| C7 | C2 | C3 | N1 | 179.4° | 180.0° |
| C7 | C2 | N1 | C1 | 0.0° | 0.0° |
| C7 | C2 | N1 | H1 | 180.0° | 179.9° |
| C7 | C2 | C3 | H2 | 179.3° | 180.0° |
| C2 | C7 | C6 | H5 | 179.6° | 180.0° |
| C2 | C7 | C8 | H6 | 179.8° | 180.0° |
| C11 | C10 | O2 | H7 | 119.5° | 120.0° |
| C11 | C10 | O2 | H8 | 119.5° | 119.9° |
| C10 | C11 | C12 | C13 | 149.5° | 125.0° |
| C10 | C11 | C12 | H9 | 120.4° | 120.1° |
| C10 | C11 | C12 | H10 | 120.5° | 119.9° |
| C11 | C10 | O2 | C9 | 139.7° | 180.0° |
| C11 | C10 | H7 | H8 | 121.4° | 120.0° |
| C10 | C11 | H9 | H10 | 118.6° | 120.0° |
| C10 | C11 | C12 | H11 | 30.5° | 54.9° |
| C10 | O2 | C9 | C8 | 50.5° | 0.0° |
| O2 | C10 | C11 | C12 | 67.4° | 180.0° |
| C10 | O2 | C9 | C1 | 130.6° | 179.4° |
| O2 | C10 | H7 | H8 | 121.4° | 120.0° |
| O2 | C10 | C11 | H9 | 53.0° | 60.0° |
| O2 | C10 | C11 | H10 | 172.1° | 60.0° |
| C8 | C9 | O2 | C1 | 178.8° | 179.4° |
| C8 | C9 | C1 | N1 | 0.6° | 0.5° |
| C8 | C9 | C1 | O1 | 178.7° | 179.7° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| C13 | C12 | C11 | H9 | 90.0° | 5.0° |
| C13 | C12 | C11 | H10 | 29.0° | 115.1° |
| C12 | C13 | H12 | H13 | 180.0° | 180.0° |
| C12 | C11 | C10 | H7 | 52.1° | 59.9° |
| C12 | C11 | C10 | H8 | 173.0° | 60.1° |
| C12 | C11 | H9 | H10 | 118.6° | 120.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 0.0° | 0.0° |
| C3 | C2 | N1 | C1 | 179.4° | 180.0° |
| C3 | C2 | N1 | H1 | 0.5° | 0.0° |
| C2 | C3 | C4 | H3 | 178.9° | 180.0° |
| C2 | N1 | C1 | C9 | 0.3° | 0.2° |
| C2 | N1 | C1 | H1 | 180.0° | 179.9° |
| C2 | N1 | C1 | O1 | 179.0° | 180.0° |
| N1 | C2 | C3 | H2 | 0.1° | 0.1° |
| O2 | C9 | C1 | N1 | 179.5° | 179.9° |
| O2 | C9 | C1 | O1 | 0.2° | 0.3° |
| O2 | C9 | C8 | H6 | 0.7° | 0.3° |
| C9 | O2 | C10 | H7 | 20.2° | 60.0° |
| C9 | O2 | C10 | H8 | 100.8° | 60.0° |
| C9 | C1 | N1 | O1 | 179.3° | 179.8° |
| C9 | C1 | N1 | H1 | 179.7° | 179.7° |
| C1 | C9 | C8 | H6 | 179.5° | 179.8° |
| O1 | C1 | N1 | H1 | 1.0° | 0.1° |
| H2 | C3 | C4 | H3 | 1.1° | 0.0° |
| H3 | C4 | C5 | H4 | 1.1° | 0.0° |
| H4 | C5 | C6 | H5 | 0.8° | 0.0° |
| H7 | C10 | C11 | H9 | 172.6° | 180.0° |
| H7 | C10 | C11 | H10 | 68.4° | 60.0° |
| H8 | C10 | C11 | H9 | 66.5° | 60.0° |
| H8 | C10 | C11 | H10 | 52.5° | 180.0° |
| H9 | C11 | C12 | H11 | 90.0° | 175.0° |
| H10 | C11 | C12 | H11 | 151.0° | 65.0° |
| H11 | C12 | C13 | H12 | 0.0° | 0.1° |
| H11 | C12 | C13 | H13 | 180.0° | 180.0° |
