5AV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N5 | doub | 1.31Å | 1.37Å | Aromatic |
| C7 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| N5 | N | sing | 1.40Å | 1.44Å | Aromatic |
| C3 | N | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | N4 | sing | 1.34Å | 1.34Å | Aromatic |
| N | C2 | sing | 1.37Å | 1.46Å | Aromatic |
| N4 | C | doub | 1.32Å | 1.33Å | Aromatic |
| N8 | C2 | sing | 1.38Å | 1.40Å | |
| N8 | C9 | sing | 1.47Å | 1.44Å | |
| C2 | C1 | doub | 1.37Å | 1.37Å | Aromatic |
| S | C10 | sing | 1.76Å | 1.72Å | Aromatic |
| S | C11 | sing | 1.71Å | 1.72Å | Aromatic |
| C | C1 | sing | 1.40Å | 1.37Å | Aromatic |
| C | CL | sing | 1.74Å | 1.70Å | |
| C9 | C10 | sing | 1.51Å | 1.48Å | |
| C15 | C11 | sing | 1.51Å | 1.48Å | |
| C10 | C13 | doub | 1.34Å | 1.38Å | Aromatic |
| C11 | N12 | doub | 1.29Å | 1.31Å | Aromatic |
| C13 | N12 | sing | 1.32Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.47Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| N8 | H9 | sing | 0.97Å | 1.00Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | N5 | 109.8° | 109.0° |
| C6 | C7 | C3 | 106.9° | 107.6° |
| C6 | C7 | H1 | 126.6° | 126.2° |
| C7 | C6 | H8 | 125.1° | 125.5° |
| C6 | N5 | N | 106.8° | 108.8° |
| N5 | C6 | H8 | 125.1° | 125.5° |
| C7 | C3 | N | 108.4° | 106.9° |
| C7 | C3 | N4 | 131.2° | 132.5° |
| C3 | C7 | H1 | 126.6° | 126.2° |
| N5 | N | C3 | 108.2° | 107.7° |
| N5 | N | C2 | 126.1° | 132.6° |
| N | C3 | N4 | 120.4° | 120.6° |
| C3 | N | C2 | 125.7° | 119.8° |
| C3 | N4 | C | 113.5° | 121.0° |
| N | C2 | N8 | 117.6° | 120.5° |
| N | C2 | C1 | 111.7° | 119.0° |
| N4 | C | C1 | 130.5° | 120.4° |
| N4 | C | CL | 112.5° | 119.8° |
| C2 | N8 | C9 | 115.0° | 120.0° |
| N8 | C2 | C1 | 130.7° | 120.5° |
| C2 | N8 | H9 | 108.1° | 120.0° |
| N8 | C9 | C10 | 118.4° | 109.5° |
| N8 | C9 | H2 | 107.2° | 109.5° |
| N8 | C9 | H3 | 107.2° | 109.5° |
| C9 | N8 | H9 | 108.1° | 120.0° |
| C2 | C1 | C | 118.1° | 119.3° |
| C2 | C1 | H7 | 120.9° | 120.4° |
| C10 | S | C11 | 89.7° | 90.3° |
| S | C10 | C9 | 123.2° | 126.0° |
| S | C10 | C13 | 109.7° | 107.9° |
| S | C11 | C15 | 120.3° | 124.9° |
| S | C11 | N12 | 114.8° | 110.2° |
| C1 | C | CL | 116.9° | 119.8° |
| C | C1 | H7 | 120.9° | 120.3° |
| C9 | C10 | C13 | 127.1° | 126.1° |
| C10 | C9 | H2 | 107.2° | 109.5° |
| C10 | C9 | H3 | 107.2° | 109.5° |
| C15 | C11 | N12 | 124.9° | 124.9° |
| C11 | C15 | H4 | 109.5° | 109.5° |
| C11 | C15 | H5 | 109.5° | 109.5° |
| C11 | C15 | H6 | 109.5° | 109.4° |
| C10 | C13 | N12 | 114.9° | 114.5° |
| C10 | C13 | C14 | 125.4° | 122.7° |
| C11 | N12 | C13 | 110.9° | 117.1° |
| N12 | C13 | C14 | 119.6° | 122.8° |
| C13 | C14 | H10 | 109.5° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.5° |
| C13 | C14 | H12 | 109.5° | 109.5° |
| H2 | C9 | H3 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.4° | 109.5° |
| H4 | C15 | H6 | 109.4° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.4° |
| H10 | C14 | H11 | 109.5° | 109.4° |
| H10 | C14 | H12 | 109.4° | 109.5° |
| H11 | C14 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | N5 | H8 | 180.0° | 180.0° |
| C6 | C7 | C3 | H1 | 180.0° | 179.9° |
| C7 | C6 | N5 | N | 1.0° | 0.0° |
| C6 | C7 | C3 | N | 0.1° | 0.0° |
| C6 | C7 | C3 | N4 | 178.1° | 180.0° |
| N5 | C6 | C7 | C3 | 0.6° | 0.0° |
| C6 | N5 | N | C3 | 1.1° | 0.0° |
| C6 | N5 | N | C2 | 178.7° | 180.0° |
| N5 | C6 | C7 | H1 | 179.4° | 180.0° |
| C7 | C3 | N | N5 | 0.7° | 0.0° |
| C7 | C3 | N | N4 | 178.3° | 180.0° |
| C7 | C3 | N | C2 | 179.1° | 180.0° |
| C7 | C3 | N4 | C | 179.3° | 180.0° |
| C3 | C7 | C6 | H8 | 179.3° | 180.0° |
| N5 | N | C3 | C2 | 179.8° | 180.0° |
| N5 | N | C3 | N4 | 179.0° | 180.0° |
| N5 | N | C2 | N8 | 0.0° | 0.3° |
| N5 | N | C2 | C1 | 179.8° | 180.0° |
| N | N5 | C6 | H8 | 178.9° | 180.0° |
| N | C3 | N4 | C | 1.5° | 0.0° |
| C3 | N | C2 | N8 | 179.7° | 179.7° |
| C3 | N | C2 | C1 | 0.5° | 0.1° |
| N | C3 | C7 | H1 | 180.0° | 179.9° |
| N4 | C3 | N | C2 | 0.8° | 0.0° |
| C3 | N4 | C | C1 | 1.1° | 0.0° |
| C3 | N4 | C | CL | 178.7° | 180.0° |
| N4 | C3 | C7 | H1 | 1.9° | 0.0° |
| N | C2 | N8 | C1 | 179.8° | 179.7° |
| N | C2 | N8 | C9 | 173.3° | 179.7° |
| N | C2 | C1 | C | 0.9° | 0.1° |
| N | C2 | C1 | H7 | 179.1° | 180.0° |
| N | C2 | N8 | H9 | 52.5° | 0.3° |
| N4 | C | C1 | C2 | 0.2° | 0.0° |
| N4 | C | C1 | CL | 179.8° | 180.0° |
| N4 | C | C1 | H7 | 179.8° | 180.0° |
| C2 | N8 | C9 | H9 | 120.8° | 179.9° |
| N8 | C2 | C1 | C | 179.3° | 179.7° |
| C2 | N8 | C9 | C10 | 70.0° | 180.0° |
| C2 | N8 | C9 | H2 | 168.7° | 60.0° |
| C2 | N8 | C9 | H3 | 51.2° | 60.0° |
| N8 | C2 | C1 | H7 | 0.7° | 0.3° |
| C9 | N8 | C2 | C1 | 6.9° | 0.0° |
| N8 | C9 | C10 | S | 6.7° | 90.3° |
| N8 | C9 | C10 | H2 | 121.2° | 120.0° |
| N8 | C9 | C10 | H3 | 121.3° | 120.0° |
| N8 | C9 | C10 | C13 | 172.3° | 90.0° |
| N8 | C9 | H2 | H3 | 116.0° | 120.0° |
| C2 | C1 | C | H7 | 180.0° | 180.0° |
| C2 | C1 | C | CL | 179.9° | 180.0° |
| C1 | C2 | N8 | H9 | 127.7° | 180.0° |
| S | C10 | C9 | C13 | 179.0° | 179.6° |
| C10 | S | C11 | C15 | 179.3° | 179.9° |
| C10 | S | C11 | N12 | 0.1° | 0.2° |
| S | C10 | C13 | N12 | 0.0° | 0.3° |
| S | C10 | C13 | C14 | 179.7° | 179.7° |
| S | C10 | C9 | H2 | 114.5° | 29.7° |
| S | C10 | C9 | H3 | 128.0° | 149.7° |
| C11 | S | C10 | C9 | 179.1° | 180.0° |
| S | C11 | C15 | N12 | 179.3° | 179.8° |
| C11 | S | C10 | C13 | 0.0° | 0.3° |
| S | C11 | N12 | C13 | 0.1° | 0.1° |
| S | C11 | C15 | H4 | 0.0° | 89.9° |
| S | C11 | C15 | H5 | 120.0° | 30.1° |
| S | C11 | C15 | H6 | 120.0° | 150.1° |
| CL | C | C1 | H7 | 0.0° | 0.0° |
| C9 | C10 | C13 | N12 | 179.0° | 180.0° |
| C9 | C10 | C13 | C14 | 0.6° | 0.1° |
| C10 | C9 | H2 | H3 | 116.0° | 120.0° |
| C10 | C9 | N8 | H9 | 50.8° | 0.0° |
| C15 | C11 | N12 | C13 | 179.2° | 180.0° |
| C11 | C15 | H4 | H5 | 120.0° | 120.1° |
| C11 | C15 | H4 | H6 | 120.0° | 120.0° |
| C11 | C15 | H5 | H6 | 120.0° | 120.0° |
| C10 | C13 | N12 | C11 | 0.1° | 0.1° |
| C10 | C13 | N12 | C14 | 179.7° | 180.0° |
| C13 | C10 | C9 | H2 | 66.5° | 150.0° |
| C13 | C10 | C9 | H3 | 51.0° | 30.0° |
| C10 | C13 | C14 | H10 | 179.6° | 90.0° |
| C10 | C13 | C14 | H11 | 60.3° | 150.0° |
| C10 | C13 | C14 | H12 | 59.6° | 30.0° |
| C11 | N12 | C13 | C14 | 179.8° | 179.9° |
| N12 | C11 | C15 | H4 | 179.3° | 89.9° |
| N12 | C11 | C15 | H5 | 59.3° | 150.0° |
| N12 | C11 | C15 | H6 | 60.7° | 30.1° |
| N12 | C13 | C14 | H10 | 0.0° | 90.0° |
| N12 | C13 | C14 | H11 | 120.0° | 30.0° |
| N12 | C13 | C14 | H12 | 120.0° | 150.0° |
| C13 | C14 | H10 | H11 | 120.0° | 120.0° |
| C13 | C14 | H10 | H12 | 120.0° | 120.0° |
| C13 | C14 | H11 | H12 | 120.0° | 120.0° |
| H1 | C7 | C6 | H8 | 0.7° | 0.0° |
| H2 | C9 | N8 | H9 | 70.5° | 120.0° |
| H3 | C9 | N8 | H9 | 172.0° | 120.0° |
| H4 | C15 | H5 | H6 | 120.0° | 120.0° |
| H10 | C14 | H11 | H12 | 119.9° | 119.9° |
