MW5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C5 | doub | 1.22Å | 1.27Å | |
| C5 | N2 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | sing | 1.40Å | 1.37Å | |
| N2 | N3 | sing | 1.40Å | 1.33Å | |
| N2 | C2 | sing | 1.36Å | 1.38Å | |
| N3 | C1 | doub | 1.30Å | 1.31Å | |
| C1 | N1 | sing | 1.37Å | 1.36Å | |
| C4 | C3 | doub | 1.38Å | 1.41Å | |
| C4 | C6 | sing | 1.51Å | 1.50Å | |
| C3 | CL | sing | 1.74Å | 1.72Å | |
| C3 | N4 | sing | 1.33Å | 1.33Å | |
| N4 | C2 | doub | 1.32Å | 1.34Å | |
| C2 | N1 | sing | 1.37Å | 1.30Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | HA | sing | 0.97Å | 1.00Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C5 | N2 | 120.7° | 120.6° |
| O | C5 | C4 | 121.3° | 120.6° |
| N2 | C5 | C4 | 118.0° | 118.8° |
| C5 | N2 | N3 | 128.2° | 132.5° |
| C5 | N2 | C2 | 123.5° | 120.2° |
| C5 | C4 | C3 | 116.0° | 118.7° |
| C5 | C4 | C6 | 124.2° | 120.6° |
| N3 | N2 | C2 | 108.1° | 107.3° |
| N2 | N3 | C1 | 104.0° | 108.4° |
| N2 | C2 | N4 | 119.9° | 121.0° |
| N2 | C2 | N1 | 110.1° | 106.9° |
| N3 | C1 | N1 | 114.2° | 109.3° |
| N3 | C1 | H1 | 122.9° | 125.4° |
| C1 | N1 | C2 | 103.1° | 108.2° |
| N1 | C1 | H1 | 122.9° | 125.3° |
| C1 | N1 | HA | 128.5° | 125.9° |
| C3 | C4 | C6 | 119.8° | 120.7° |
| C4 | C3 | CL | 118.3° | 120.0° |
| C4 | C3 | N4 | 126.0° | 120.0° |
| C4 | C6 | C7 | 118.8° | 109.4° |
| C4 | C6 | H61C | 106.5° | 109.5° |
| C4 | C6 | H62C | 106.4° | 109.4° |
| CL | C3 | N4 | 115.5° | 120.0° |
| C3 | N4 | C2 | 116.6° | 121.3° |
| N4 | C2 | N1 | 129.9° | 132.1° |
| C2 | N1 | HA | 128.4° | 125.9° |
| C6 | C7 | C12 | 122.4° | 120.0° |
| C6 | C7 | C8 | 119.5° | 120.0° |
| C7 | C6 | H61C | 106.5° | 109.5° |
| C7 | C6 | H62C | 106.5° | 109.4° |
| C12 | C7 | C8 | 117.9° | 120.0° |
| C7 | C12 | C11 | 121.1° | 120.0° |
| C7 | C12 | H12 | 119.5° | 120.1° |
| C7 | C8 | C9 | 121.6° | 120.0° |
| C7 | C8 | H8 | 119.2° | 120.0° |
| C12 | C11 | C10 | 120.1° | 120.0° |
| C11 | C12 | H12 | 119.5° | 119.9° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C11 | C10 | C9 | 118.0° | 120.0° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| C11 | C10 | H10 | 121.0° | 120.0° |
| C10 | C9 | C8 | 121.0° | 120.0° |
| C9 | C10 | H10 | 121.0° | 120.0° |
| C10 | C9 | H9 | 119.5° | 120.0° |
| C9 | C8 | H8 | 119.2° | 120.1° |
| C8 | C9 | H9 | 119.5° | 120.0° |
| H61C | C6 | H62C | 112.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C5 | N2 | C4 | 179.4° | 179.7° |
| O | C5 | N2 | N3 | 1.2° | 0.1° |
| O | C5 | N2 | C2 | 174.9° | 180.0° |
| O | C5 | C4 | C3 | 177.6° | 180.0° |
| O | C5 | C4 | C6 | 3.8° | 0.0° |
| C5 | N2 | N3 | C2 | 174.5° | 179.9° |
| C5 | N2 | N3 | C1 | 179.2° | 180.0° |
| N2 | C5 | C4 | C3 | 1.9° | 0.3° |
| N2 | C5 | C4 | C6 | 176.7° | 179.7° |
| C5 | N2 | C2 | N4 | 4.8° | 0.0° |
| C5 | N2 | C2 | N1 | 178.7° | 180.0° |
| C4 | C5 | N2 | N3 | 178.3° | 179.8° |
| C4 | C5 | N2 | C2 | 4.5° | 0.3° |
| C5 | C4 | C3 | C6 | 178.6° | 180.0° |
| C5 | C4 | C3 | CL | 176.0° | 179.9° |
| C5 | C4 | C3 | N4 | 0.6° | 0.0° |
| C5 | C4 | C6 | C7 | 82.8° | 85.0° |
| C5 | C4 | C6 | H61C | 37.2° | 35.0° |
| C5 | C4 | C6 | H62C | 157.2° | 155.0° |
| N2 | N3 | C1 | N1 | 6.9° | 0.0° |
| N3 | N2 | C2 | N4 | 179.6° | 180.0° |
| N3 | N2 | C2 | N1 | 3.9° | 0.0° |
| N2 | N3 | C1 | H1 | 173.1° | 180.0° |
| C2 | N2 | N3 | C1 | 6.3° | 0.0° |
| N2 | C2 | N1 | C1 | 0.3° | 0.0° |
| N2 | C2 | N4 | C3 | 2.1° | 0.3° |
| N2 | C2 | N4 | N1 | 175.8° | 179.9° |
| N2 | C2 | N1 | HA | 179.8° | 180.0° |
| N3 | C1 | N1 | H1 | 180.0° | 180.0° |
| N3 | C1 | N1 | C2 | 4.6° | 0.0° |
| N3 | C1 | N1 | HA | 175.5° | 180.0° |
| C1 | N1 | C2 | N4 | 175.9° | 180.0° |
| C1 | N1 | C2 | HA | 180.0° | 180.0° |
| C4 | C3 | CL | N4 | 175.9° | 179.9° |
| C4 | C3 | N4 | C2 | 0.4° | 0.3° |
| C3 | C4 | C6 | C7 | 98.7° | 95.0° |
| C3 | C4 | C6 | H61C | 141.3° | 145.0° |
| C3 | C4 | C6 | H62C | 21.3° | 25.0° |
| C6 | C4 | C3 | CL | 5.4° | 0.1° |
| C6 | C4 | C3 | N4 | 179.2° | 180.0° |
| C4 | C6 | C7 | H61C | 120.0° | 120.0° |
| C4 | C6 | C7 | H62C | 120.0° | 119.9° |
| C4 | C6 | C7 | C12 | 33.0° | 90.0° |
| C4 | C6 | C7 | C8 | 151.4° | 90.3° |
| C4 | C6 | H61C | H62C | 116.1° | 120.0° |
| CL | C3 | N4 | C2 | 176.0° | 179.7° |
| C3 | N4 | C2 | N1 | 177.9° | 179.7° |
| N4 | C2 | N1 | HA | 4.1° | 0.0° |
| C2 | N1 | C1 | H1 | 175.4° | 180.0° |
| C6 | C7 | C12 | C8 | 175.7° | 179.7° |
| C6 | C7 | C12 | C11 | 179.0° | 180.0° |
| C6 | C7 | C8 | C9 | 175.9° | 179.8° |
| C7 | C6 | H61C | H62C | 116.2° | 120.0° |
| C6 | C7 | C12 | H12 | 1.0° | 0.0° |
| C6 | C7 | C8 | H8 | 4.1° | 0.0° |
| C7 | C12 | C11 | H12 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 5.3° | 0.0° |
| C12 | C7 | C8 | C9 | 0.1° | 0.5° |
| C12 | C7 | C6 | H61C | 87.0° | 30.0° |
| C12 | C7 | C6 | H62C | 153.0° | 150.0° |
| C12 | C7 | C8 | H8 | 180.0° | 179.7° |
| C7 | C12 | C11 | H11 | 174.7° | 179.9° |
| C8 | C7 | C12 | C11 | 3.3° | 0.2° |
| C7 | C8 | C9 | C10 | 1.3° | 0.4° |
| C7 | C8 | C9 | H8 | 180.0° | 179.8° |
| C8 | C7 | C6 | H61C | 88.6° | 149.7° |
| C8 | C7 | C6 | H62C | 31.4° | 29.7° |
| C8 | C7 | C12 | H12 | 176.6° | 179.7° |
| C7 | C8 | C9 | H9 | 178.7° | 179.7° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 3.7° | 0.1° |
| C12 | C11 | C10 | H10 | 176.2° | 179.9° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.5° | 0.2° |
| C10 | C11 | C12 | H12 | 174.7° | 180.0° |
| C11 | C10 | C9 | H9 | 179.5° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 179.8° |
| C10 | C9 | C8 | H8 | 178.6° | 179.8° |
| C9 | C10 | C11 | H11 | 176.2° | 180.0° |
| C8 | C9 | C10 | H10 | 179.4° | 179.8° |
| H1 | C1 | N1 | HA | 4.5° | 0.0° |
| H12 | C12 | C11 | H11 | 5.3° | 0.1° |
| H8 | C8 | C9 | H9 | 1.3° | 0.1° |
| H11 | C11 | C10 | H10 | 3.8° | 0.0° |
| H10 | C10 | C9 | H9 | 0.6° | 0.0° |
