A1BCF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| N | N1 | sing | 1.28Å | 1.37Å | |
| N1 | C2 | doub | 1.31Å | 1.32Å | |
| C3 | C2 | sing | 1.42Å | 1.43Å | |
| C4 | C3 | doub | 1.36Å | 1.35Å | |
| C5 | C4 | sing | 1.41Å | 1.44Å | |
| N | C5 | sing | 1.35Å | 1.38Å | |
| O | C5 | doub | 1.22Å | 1.22Å | |
| C2 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | O1 | doub | 1.22Å | 1.22Å | |
| N2 | C6 | sing | 1.35Å | 1.43Å | |
| C7 | N2 | sing | 1.46Å | 1.46Å | |
| C8 | N2 | sing | 1.46Å | 1.46Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C9 | N3 | doub | 1.29Å | 1.30Å | Aromatic |
| N3 | C10 | sing | 1.32Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.34Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.70Å | Aromatic |
| S | C9 | sing | 1.71Å | 1.73Å | Aromatic |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 112.2° | 109.5° |
| C | C1 | H4 | 108.8° | 109.5° |
| C | C1 | H3 | 108.8° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | N | N1 | 113.9° | 119.1° |
| C1 | N | C5 | 120.4° | 119.1° |
| N | C1 | H4 | 108.8° | 109.5° |
| N | C1 | H3 | 108.8° | 109.4° |
| N | N1 | C2 | 117.8° | 122.3° |
| N1 | N | C5 | 125.6° | 121.8° |
| N1 | C2 | C3 | 122.0° | 120.3° |
| N1 | C2 | C6 | 114.8° | 119.9° |
| C2 | C3 | C4 | 118.6° | 118.2° |
| C3 | C2 | C6 | 123.0° | 119.8° |
| C2 | C3 | H5 | 120.7° | 120.9° |
| C3 | C4 | C5 | 121.6° | 118.0° |
| C3 | C4 | H6 | 119.2° | 121.0° |
| C4 | C3 | H5 | 120.7° | 120.9° |
| C4 | C5 | N | 114.4° | 119.5° |
| C4 | C5 | O | 125.1° | 120.3° |
| C5 | C4 | H6 | 119.2° | 121.1° |
| N | C5 | O | 120.5° | 120.2° |
| C2 | C6 | O1 | 117.9° | 120.0° |
| C2 | C6 | N2 | 121.2° | 120.0° |
| O1 | C6 | N2 | 120.9° | 120.0° |
| C6 | N2 | C7 | 123.9° | 120.0° |
| C6 | N2 | C8 | 117.8° | 120.0° |
| C7 | N2 | C8 | 116.8° | 120.0° |
| N2 | C7 | H8 | 109.5° | 109.5° |
| N2 | C7 | H9 | 109.5° | 109.5° |
| N2 | C7 | H7 | 109.5° | 109.5° |
| N2 | C8 | C9 | 114.2° | 109.5° |
| N2 | C8 | H10 | 108.2° | 109.5° |
| N2 | C8 | H11 | 108.3° | 109.5° |
| C8 | C9 | N3 | 123.9° | 124.9° |
| C8 | C9 | S | 121.8° | 124.9° |
| C9 | C8 | H10 | 108.3° | 109.5° |
| C9 | C8 | H11 | 108.3° | 109.5° |
| C9 | N3 | C10 | 110.2° | 117.1° |
| N3 | C9 | S | 114.4° | 110.1° |
| N3 | C10 | C11 | 116.1° | 114.5° |
| N3 | C10 | H12 | 122.0° | 122.7° |
| C10 | C11 | S | 110.0° | 107.9° |
| C11 | C10 | H12 | 122.0° | 122.8° |
| C10 | C11 | H13 | 125.0° | 126.1° |
| C11 | S | C9 | 89.4° | 90.3° |
| S | C11 | H13 | 125.0° | 126.0° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H8 | C7 | H7 | 109.5° | 109.4° |
| H9 | C7 | H7 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H1 | C | H | 109.4° | 109.5° |
| H1 | C | H2 | 109.4° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | H4 | 120.4° | 120.0° |
| C | C1 | N | H3 | 120.4° | 120.0° |
| C | C1 | N | N1 | 67.1° | 90.0° |
| C | C1 | N | C5 | 112.4° | 90.0° |
| C | C1 | H4 | H3 | 118.8° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | N | N1 | C5 | 179.4° | 180.0° |
| C1 | N | N1 | C2 | 179.3° | 180.0° |
| C1 | N | C5 | C4 | 178.7° | 180.0° |
| C1 | N | C5 | O | 2.4° | 0.0° |
| N | C1 | H4 | H3 | 118.8° | 119.9° |
| N | C1 | C | H1 | 180.0° | 180.0° |
| N | C1 | C | H | 60.0° | 60.0° |
| N | C1 | C | H2 | 60.0° | 60.0° |
| N | N1 | C2 | C3 | 0.6° | 0.0° |
| N1 | N | C5 | C4 | 0.7° | 0.0° |
| N1 | N | C5 | O | 178.2° | 180.0° |
| N | N1 | C2 | C6 | 174.8° | 180.0° |
| N1 | N | C1 | H4 | 172.6° | 30.0° |
| N1 | N | C1 | H3 | 53.3° | 150.0° |
| N1 | C2 | C3 | C6 | 175.0° | 179.9° |
| N1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C2 | N1 | N | C5 | 0.1° | 0.0° |
| N1 | C2 | C6 | O1 | 51.2° | 173.3° |
| N1 | C2 | C6 | N2 | 127.7° | 6.7° |
| N1 | C2 | C3 | H5 | 179.3° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C6 | O1 | 124.2° | 6.8° |
| C3 | C2 | C6 | N2 | 57.0° | 173.2° |
| C2 | C3 | C4 | H6 | 179.9° | 180.0° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | N | 0.5° | 0.0° |
| C3 | C4 | C5 | O | 178.2° | 179.9° |
| C4 | C3 | C2 | C6 | 174.3° | 180.0° |
| C4 | C5 | N | O | 178.8° | 180.0° |
| C5 | C4 | C3 | H5 | 179.9° | 180.0° |
| N | C5 | C4 | H6 | 179.4° | 179.9° |
| C5 | N | C1 | H4 | 8.0° | 150.0° |
| C5 | N | C1 | H3 | 127.2° | 30.0° |
| O | C5 | C4 | H6 | 1.8° | 0.0° |
| C2 | C6 | O1 | N2 | 178.8° | 180.0° |
| C2 | C6 | N2 | C7 | 10.4° | 2.9° |
| C2 | C6 | N2 | C8 | 175.8° | 177.1° |
| C6 | C2 | C3 | H5 | 5.7° | 0.1° |
| O1 | C6 | N2 | C7 | 168.4° | 177.1° |
| O1 | C6 | N2 | C8 | 3.0° | 2.9° |
| C6 | N2 | C7 | C8 | 165.6° | 180.0° |
| C6 | N2 | C8 | C9 | 70.6° | 90.0° |
| C6 | N2 | C7 | H8 | 180.0° | 84.0° |
| C6 | N2 | C7 | H9 | 60.0° | 36.1° |
| C6 | N2 | C7 | H7 | 60.0° | 156.1° |
| C6 | N2 | C8 | H10 | 168.7° | 30.0° |
| C6 | N2 | C8 | H11 | 50.1° | 150.0° |
| C7 | N2 | C8 | C9 | 95.9° | 90.0° |
| N2 | C7 | H8 | H9 | 120.0° | 120.0° |
| N2 | C7 | H8 | H7 | 120.0° | 120.0° |
| N2 | C7 | H9 | H7 | 120.0° | 120.0° |
| C7 | N2 | C8 | H10 | 24.8° | 150.0° |
| C7 | N2 | C8 | H11 | 143.4° | 30.0° |
| N2 | C8 | C9 | H10 | 120.7° | 120.0° |
| N2 | C8 | C9 | H11 | 120.7° | 120.0° |
| N2 | C8 | C9 | N3 | 92.2° | 90.0° |
| N2 | C8 | C9 | S | 87.8° | 90.0° |
| C8 | N2 | C7 | H8 | 14.4° | 96.1° |
| C8 | N2 | C7 | H9 | 105.6° | 143.9° |
| C8 | N2 | C7 | H7 | 134.4° | 23.9° |
| N2 | C8 | H10 | H11 | 117.8° | 120.0° |
| C8 | C9 | N3 | S | 180.0° | 179.9° |
| C8 | C9 | N3 | C10 | 180.0° | 180.0° |
| C8 | C9 | S | C11 | 180.0° | 180.0° |
| C9 | C8 | H10 | H11 | 117.8° | 120.0° |
| C9 | N3 | C10 | C11 | 0.1° | 0.1° |
| N3 | C9 | S | C11 | 0.0° | 0.0° |
| N3 | C9 | C8 | H10 | 28.5° | 30.1° |
| N3 | C9 | C8 | H11 | 147.1° | 150.0° |
| C9 | N3 | C10 | H12 | 180.0° | 180.0° |
| N3 | C10 | C11 | H12 | 180.0° | 179.9° |
| N3 | C10 | C11 | S | 0.1° | 0.1° |
| C10 | N3 | C9 | S | 0.0° | 0.1° |
| N3 | C10 | C11 | H13 | 180.0° | 179.9° |
| C10 | C11 | S | H13 | 180.0° | 179.9° |
| C10 | C11 | S | C9 | 0.0° | 0.0° |
| S | C11 | C10 | H12 | 180.0° | 180.0° |
| S | C9 | C8 | H10 | 151.6° | 150.0° |
| S | C9 | C8 | H11 | 32.9° | 30.0° |
| C9 | S | C11 | H13 | 180.0° | 180.0° |
| H6 | C4 | C3 | H5 | 0.1° | 0.1° |
| H8 | C7 | H9 | H7 | 120.0° | 119.9° |
| H12 | C10 | C11 | H13 | 0.0° | 0.1° |
| H4 | C1 | C | H1 | 59.6° | 60.0° |
| H4 | C1 | C | H | 60.4° | 180.0° |
| H4 | C1 | C | H2 | 179.6° | 60.0° |
| H3 | C1 | C | H1 | 59.6° | 60.0° |
| H3 | C1 | C | H | 179.6° | 60.0° |
| H3 | C1 | C | H2 | 60.4° | 180.0° |
| H1 | C | H | H2 | 119.9° | 120.1° |
