51X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C12 | doub | 1.22Å | 1.35Å | |
| C10 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.39Å | |
| C12 | N1 | sing | 1.34Å | 1.40Å | |
| C11 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | O | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.51Å | 1.56Å | |
| N1 | C4 | sing | 1.46Å | 1.48Å | |
| N1 | C5 | sing | 1.35Å | 1.40Å | |
| C6 | C7 | sing | 1.39Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.43Å | |
| C5 | O2 | doub | 1.21Å | 1.35Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | OXT | sing | 1.34Å | 1.33Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C12 | C11 | 130.8° | 125.7° |
| O1 | C12 | N1 | 120.2° | 125.7° |
| C9 | C10 | C11 | 119.8° | 119.7° |
| C10 | C9 | C8 | 121.1° | 120.5° |
| C10 | C9 | H8 | 119.4° | 119.8° |
| C9 | C10 | H9 | 120.1° | 120.2° |
| C10 | C11 | C12 | 132.7° | 134.3° |
| C10 | C11 | C6 | 118.5° | 119.8° |
| C11 | C10 | H9 | 120.1° | 120.1° |
| C9 | C8 | C7 | 119.4° | 120.5° |
| C9 | C8 | H7 | 120.3° | 119.8° |
| C8 | C9 | H8 | 119.4° | 119.8° |
| C11 | C12 | N1 | 109.1° | 108.6° |
| C12 | C11 | C6 | 108.8° | 105.9° |
| C12 | N1 | C4 | 128.8° | 124.5° |
| C12 | N1 | C5 | 106.6° | 111.1° |
| C11 | C6 | C7 | 121.9° | 119.8° |
| C11 | C6 | C5 | 106.7° | 105.9° |
| C8 | C7 | C6 | 119.3° | 119.7° |
| C8 | C7 | H6 | 120.3° | 120.1° |
| C7 | C8 | H7 | 120.3° | 119.7° |
| O | C3 | C4 | 117.5° | 120.0° |
| O | C3 | OXT | 123.9° | 120.0° |
| C3 | C4 | N1 | 114.6° | 109.5° |
| C3 | C4 | H4 | 108.2° | 109.5° |
| C3 | C4 | H5 | 108.2° | 109.5° |
| C4 | C3 | OXT | 118.6° | 120.0° |
| C4 | N1 | C5 | 124.5° | 124.4° |
| N1 | C4 | H4 | 108.1° | 109.4° |
| N1 | C4 | H5 | 108.2° | 109.5° |
| N1 | C5 | C6 | 108.8° | 108.6° |
| N1 | C5 | O2 | 121.1° | 125.7° |
| C7 | C6 | C5 | 131.5° | 134.3° |
| C6 | C7 | H6 | 120.3° | 120.1° |
| C6 | C5 | O2 | 130.1° | 125.7° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| C3 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C12 | C11 | C10 | 0.9° | 0.1° |
| O1 | C12 | C11 | N1 | 179.6° | 179.8° |
| O1 | C12 | C11 | C6 | 179.4° | 179.9° |
| O1 | C12 | N1 | C4 | 2.6° | 0.2° |
| O1 | C12 | N1 | C5 | 179.4° | 179.7° |
| C9 | C10 | C11 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 179.6° | 180.0° |
| C9 | C10 | C11 | C6 | 0.1° | 0.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C10 | C9 | C8 | H7 | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C11 | C12 | C6 | 179.7° | 180.0° |
| C10 | C11 | C12 | N1 | 179.5° | 179.8° |
| C10 | C11 | C6 | C7 | 0.0° | 0.0° |
| C10 | C11 | C6 | C5 | 179.7° | 180.0° |
| C11 | C10 | C9 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.2° | 0.1° |
| C9 | C8 | C7 | H6 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 179.9° | 179.9° |
| C11 | C12 | N1 | C4 | 177.8° | 180.0° |
| C11 | C12 | N1 | C5 | 0.3° | 0.4° |
| C12 | C11 | C6 | C7 | 179.8° | 180.0° |
| C12 | C11 | C6 | C5 | 0.1° | 0.0° |
| C12 | C11 | C10 | H9 | 0.4° | 0.1° |
| N1 | C12 | C11 | C6 | 0.2° | 0.3° |
| C12 | N1 | C4 | C3 | 35.1° | 90.0° |
| C12 | N1 | C4 | C5 | 177.8° | 179.5° |
| C12 | N1 | C5 | C6 | 0.3° | 0.4° |
| C12 | N1 | C5 | O2 | 179.8° | 179.9° |
| C12 | N1 | C4 | H4 | 85.7° | 30.0° |
| C12 | N1 | C4 | H5 | 155.8° | 150.0° |
| C11 | C6 | C7 | C8 | 0.2° | 0.1° |
| C11 | C6 | C5 | N1 | 0.1° | 0.2° |
| C11 | C6 | C7 | C5 | 179.6° | 179.9° |
| C11 | C6 | C5 | O2 | 179.9° | 180.0° |
| C11 | C6 | C7 | H6 | 179.8° | 180.0° |
| C6 | C11 | C10 | H9 | 179.9° | 179.9° |
| C8 | C7 | C6 | H6 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 179.5° | 180.0° |
| C7 | C8 | C9 | H8 | 179.9° | 179.9° |
| O | C3 | C4 | OXT | 178.9° | 179.8° |
| O | C3 | C4 | N1 | 164.8° | 0.0° |
| O | C3 | C4 | H4 | 44.0° | 120.0° |
| O | C3 | C4 | H5 | 74.5° | 120.0° |
| O | C3 | OXT | HXT | 0.0° | 0.1° |
| C3 | C4 | N1 | H4 | 120.8° | 120.0° |
| C3 | C4 | N1 | H5 | 120.7° | 120.0° |
| C3 | C4 | N1 | C5 | 147.2° | 90.5° |
| C3 | C4 | H4 | H5 | 117.7° | 120.0° |
| C4 | C3 | OXT | HXT | 178.8° | 179.7° |
| C4 | N1 | C5 | C6 | 177.9° | 180.0° |
| C4 | N1 | C5 | O2 | 2.0° | 0.3° |
| N1 | C4 | H4 | H5 | 117.6° | 120.0° |
| N1 | C4 | C3 | OXT | 16.4° | 179.8° |
| N1 | C5 | C6 | C7 | 179.5° | 179.7° |
| N1 | C5 | C6 | O2 | 179.9° | 179.7° |
| C5 | N1 | C4 | H4 | 92.0° | 149.5° |
| C5 | N1 | C4 | H5 | 26.4° | 29.5° |
| C7 | C6 | C5 | O2 | 0.4° | 0.0° |
| C6 | C7 | C8 | H7 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 0.6° | 0.1° |
| H4 | C4 | C3 | OXT | 137.1° | 60.3° |
| H5 | C4 | C3 | OXT | 104.4° | 59.7° |
| H6 | C7 | C8 | H7 | 0.2° | 0.1° |
| H7 | C8 | C9 | H8 | 0.1° | 0.1° |
| H8 | C9 | C10 | H9 | 0.0° | 0.0° |
