A1BZP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C1 | N | doub | 1.31Å | 1.32Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.36Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.49Å | |
| C3 | C5 | doub | 1.36Å | 1.36Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | N2 | sing | 1.41Å | 1.42Å | |
| N2 | S | sing | 1.66Å | 1.64Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | C6 | sing | 1.76Å | 1.76Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | F | sing | 1.35Å | 1.36Å | |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 120.6° | 125.8° |
| C | C1 | C5 | 130.3° | 125.8° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | N | N1 | 105.5° | 108.4° |
| N | C1 | C5 | 109.1° | 108.4° |
| N | N1 | C2 | 119.3° | 126.0° |
| N | N1 | C3 | 112.6° | 107.9° |
| C2 | N1 | C3 | 128.1° | 126.1° |
| N1 | C2 | H4 | 109.5° | 109.4° |
| N1 | C2 | H3 | 109.4° | 109.5° |
| N1 | C2 | H5 | 109.5° | 109.5° |
| N1 | C3 | C4 | 124.0° | 126.2° |
| N1 | C3 | C5 | 106.2° | 107.6° |
| C4 | C3 | C5 | 129.8° | 126.2° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.4° | 109.5° |
| C3 | C5 | C1 | 106.6° | 107.9° |
| C3 | C5 | N2 | 127.4° | 126.1° |
| C1 | C5 | N2 | 125.9° | 126.0° |
| C5 | N2 | S | 121.3° | 120.0° |
| C5 | N2 | H9 | 106.4° | 120.0° |
| N2 | S | O | 107.0° | 106.4° |
| N2 | S | O1 | 107.0° | 106.4° |
| N2 | S | C6 | 106.0° | 107.2° |
| S | N2 | H9 | 106.4° | 120.0° |
| O | S | O1 | 119.8° | 123.2° |
| O | S | C6 | 107.8° | 106.4° |
| O1 | S | C6 | 108.4° | 106.4° |
| S | C6 | C7 | 119.7° | 120.0° |
| S | C6 | C11 | 118.8° | 120.0° |
| C6 | C7 | C8 | 119.1° | 120.1° |
| C7 | C6 | C11 | 121.5° | 120.0° |
| C6 | C7 | H10 | 120.4° | 119.9° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C8 | C7 | H10 | 120.5° | 120.0° |
| C7 | C8 | H11 | 119.7° | 120.0° |
| C8 | C9 | C10 | 118.1° | 120.0° |
| C9 | C8 | H11 | 119.7° | 120.0° |
| C8 | C9 | H12 | 120.9° | 120.0° |
| C9 | C10 | F | 118.3° | 120.1° |
| C9 | C10 | C11 | 123.7° | 120.0° |
| C10 | C9 | H12 | 121.0° | 120.0° |
| F | C10 | C11 | 118.0° | 120.0° |
| C10 | C11 | C6 | 117.0° | 120.0° |
| C10 | C11 | H13 | 121.5° | 120.1° |
| C6 | C11 | H13 | 121.5° | 120.0° |
| H7 | C4 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H6 | C4 | H8 | 109.5° | 109.4° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.4° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H3 | C2 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C5 | 178.8° | 180.0° |
| C | C1 | N | N1 | 178.7° | 180.0° |
| C | C1 | C5 | C3 | 178.4° | 180.0° |
| C | C1 | C5 | N2 | 4.6° | 0.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | N | N1 | C2 | 179.9° | 179.7° |
| C1 | N | N1 | C3 | 0.1° | 0.0° |
| N | C1 | C5 | C3 | 0.2° | 0.0° |
| N | C1 | C5 | N2 | 176.7° | 180.0° |
| N | C1 | C | H1 | 0.0° | 89.1° |
| N | C1 | C | H2 | 120.0° | 150.9° |
| N | C1 | C | H | 120.0° | 30.9° |
| N | N1 | C2 | C3 | 180.0° | 179.6° |
| N | N1 | C3 | C4 | 179.8° | 180.0° |
| N | N1 | C3 | C5 | 0.2° | 0.0° |
| N1 | N | C1 | C5 | 0.1° | 0.0° |
| N | N1 | C2 | H4 | 0.0° | 90.4° |
| N | N1 | C2 | H3 | 120.0° | 29.6° |
| N | N1 | C2 | H5 | 120.0° | 149.7° |
| C2 | N1 | C3 | C4 | 0.2° | 0.3° |
| C2 | N1 | C3 | C5 | 179.8° | 179.7° |
| N1 | C2 | H4 | H3 | 120.0° | 120.0° |
| N1 | C2 | H4 | H5 | 120.0° | 120.0° |
| N1 | C2 | H3 | H5 | 120.0° | 120.1° |
| N1 | C3 | C4 | C5 | 179.5° | 180.0° |
| N1 | C3 | C5 | C1 | 0.3° | 0.0° |
| N1 | C3 | C5 | N2 | 176.6° | 180.0° |
| N1 | C3 | C4 | H7 | 90.2° | 90.0° |
| N1 | C3 | C4 | H6 | 149.8° | 150.0° |
| N1 | C3 | C4 | H8 | 29.8° | 30.0° |
| C3 | N1 | C2 | H4 | 180.0° | 90.0° |
| C3 | N1 | C2 | H3 | 60.0° | 150.0° |
| C3 | N1 | C2 | H5 | 60.0° | 29.9° |
| C4 | C3 | C5 | C1 | 179.8° | 180.0° |
| C4 | C3 | C5 | N2 | 2.9° | 0.0° |
| C3 | C4 | H7 | H6 | 120.0° | 120.0° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C3 | C4 | H6 | H8 | 120.0° | 120.0° |
| C3 | C5 | C1 | N2 | 177.0° | 180.0° |
| C3 | C5 | N2 | S | 98.3° | 122.3° |
| C5 | C3 | C4 | H7 | 90.3° | 90.0° |
| C5 | C3 | C4 | H6 | 29.7° | 30.0° |
| C5 | C3 | C4 | H8 | 149.7° | 149.9° |
| C3 | C5 | N2 | H9 | 23.3° | 57.6° |
| C1 | C5 | N2 | S | 78.0° | 57.8° |
| C5 | C1 | C | H1 | 178.5° | 90.9° |
| C5 | C1 | C | H2 | 61.4° | 29.1° |
| C5 | C1 | C | H | 58.5° | 149.1° |
| C1 | C5 | N2 | H9 | 160.3° | 122.4° |
| C5 | N2 | S | H9 | 121.6° | 179.9° |
| C5 | N2 | S | O | 37.8° | 174.9° |
| C5 | N2 | S | O1 | 167.3° | 52.3° |
| C5 | N2 | S | C6 | 77.1° | 61.3° |
| N2 | S | O | O1 | 121.8° | 122.9° |
| N2 | S | O | C6 | 113.7° | 114.1° |
| N2 | S | O1 | C6 | 114.0° | 114.1° |
| N2 | S | C6 | C7 | 102.8° | 94.1° |
| N2 | S | C6 | C11 | 78.2° | 86.2° |
| O | S | O1 | C6 | 124.2° | 123.0° |
| O | S | C6 | C7 | 11.5° | 19.4° |
| O | S | C6 | C11 | 167.5° | 160.3° |
| O | S | N2 | H9 | 159.4° | 5.0° |
| O1 | S | C6 | C7 | 142.6° | 152.3° |
| O1 | S | C6 | C11 | 36.4° | 27.4° |
| O1 | S | N2 | H9 | 71.0° | 127.9° |
| S | C6 | C7 | C11 | 179.0° | 179.7° |
| S | C6 | C7 | C8 | 179.3° | 179.7° |
| S | C6 | C11 | C10 | 179.1° | 179.7° |
| S | C6 | C7 | H10 | 0.7° | 0.3° |
| S | C6 | C11 | H13 | 0.9° | 0.3° |
| C6 | S | N2 | H9 | 44.5° | 118.6° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C7 | C6 | C11 | C10 | 0.1° | 0.0° |
| C6 | C7 | C8 | H11 | 179.7° | 180.0° |
| C7 | C6 | C11 | H13 | 179.9° | 180.0° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | C6 | C11 | 0.3° | 0.0° |
| C7 | C8 | C9 | H12 | 179.9° | 179.9° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | F | 179.8° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C9 | C8 | C7 | H10 | 179.7° | 179.9° |
| C9 | C10 | F | C11 | 179.8° | 180.0° |
| C9 | C10 | C11 | C6 | 0.0° | 0.0° |
| C10 | C9 | C8 | H11 | 179.9° | 179.9° |
| C9 | C10 | C11 | H13 | 179.9° | 180.0° |
| F | C10 | C11 | C6 | 179.8° | 180.0° |
| F | C10 | C11 | H13 | 0.1° | 0.0° |
| F | C10 | C9 | H12 | 0.2° | 0.1° |
| C10 | C11 | C6 | H13 | 180.0° | 180.0° |
| C11 | C10 | C9 | H12 | 180.0° | 180.0° |
| C11 | C6 | C7 | H10 | 179.7° | 180.0° |
| H7 | C4 | H6 | H8 | 120.0° | 120.1° |
| H10 | C7 | C8 | H11 | 0.3° | 0.1° |
| H11 | C8 | C9 | H12 | 0.1° | 0.0° |
| H1 | C | H2 | H | 120.0° | 120.0° |
| H4 | C2 | H3 | H5 | 120.0° | 120.0° |
