A1B2P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.79Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | N | sing | 1.32Å | 1.33Å | Aromatic |
| N | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| O | C7 | doub | 1.21Å | 1.22Å | |
| C7 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | sing | 1.35Å | 1.32Å | |
| C12 | O1 | doub | 1.21Å | 1.23Å | |
| C13 | C11 | sing | 1.53Å | 1.54Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 103.4° | 103.0° |
| S | C | H2 | 109.5° | 109.4° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C1 | C2 | 121.4° | 120.5° |
| S | C1 | C5 | 121.3° | 120.5° |
| C1 | C2 | N | 124.4° | 120.7° |
| C2 | C1 | C5 | 117.1° | 119.0° |
| C1 | C2 | H4 | 117.8° | 119.7° |
| C2 | N | C3 | 116.8° | 121.8° |
| N | C2 | H4 | 117.8° | 119.7° |
| N | C3 | C4 | 123.8° | 121.0° |
| N | C3 | H5 | 118.1° | 119.5° |
| C3 | C4 | C5 | 120.1° | 119.3° |
| C3 | C4 | H6 | 119.9° | 120.4° |
| C4 | C3 | H5 | 118.1° | 119.6° |
| C4 | C5 | C1 | 117.7° | 118.3° |
| C4 | C5 | C6 | 118.5° | 120.9° |
| C5 | C4 | H6 | 120.0° | 120.3° |
| C1 | C5 | C6 | 123.8° | 120.8° |
| C5 | C6 | C7 | 113.0° | 109.4° |
| C5 | C6 | H7 | 108.6° | 109.4° |
| C5 | C6 | H8 | 108.6° | 109.5° |
| C6 | C7 | O | 120.7° | 120.0° |
| C6 | C7 | N1 | 117.3° | 120.0° |
| C7 | C6 | H7 | 108.6° | 109.5° |
| C7 | C6 | H8 | 108.6° | 109.5° |
| O | C7 | N1 | 122.0° | 120.0° |
| C7 | N1 | C8 | 124.2° | 120.6° |
| C7 | N1 | C13 | 121.9° | 120.6° |
| N1 | C8 | C9 | 111.0° | 108.8° |
| C8 | N1 | C13 | 113.9° | 118.8° |
| N1 | C8 | H10 | 109.1° | 109.6° |
| N1 | C8 | H9 | 109.1° | 109.6° |
| C8 | C9 | C10 | 110.7° | 109.3° |
| C9 | C8 | H10 | 109.1° | 109.5° |
| C9 | C8 | H9 | 109.1° | 109.6° |
| C8 | C9 | H11 | 109.1° | 109.5° |
| C8 | C9 | H12 | 109.2° | 109.5° |
| C9 | C10 | C11 | 111.4° | 109.6° |
| C9 | C10 | H13 | 109.0° | 109.5° |
| C9 | C10 | H14 | 109.0° | 109.4° |
| C10 | C9 | H11 | 109.2° | 109.5° |
| C10 | C9 | H12 | 109.2° | 109.5° |
| C10 | C11 | C12 | 111.0° | 109.5° |
| C10 | C11 | C13 | 109.9° | 109.3° |
| C11 | C10 | H13 | 109.0° | 109.5° |
| C11 | C10 | H14 | 109.0° | 109.4° |
| C10 | C11 | H | 107.1° | 109.5° |
| C11 | C12 | N2 | 116.0° | 120.0° |
| C11 | C12 | O1 | 121.3° | 120.0° |
| C12 | C11 | C13 | 114.3° | 109.5° |
| C12 | C11 | H | 107.2° | 109.5° |
| N2 | C12 | O1 | 122.7° | 120.0° |
| C12 | N2 | H16 | 120.0° | 120.0° |
| C12 | N2 | H15 | 120.0° | 120.0° |
| C11 | C13 | N1 | 111.1° | 108.8° |
| C11 | C13 | H17 | 109.1° | 109.6° |
| C11 | C13 | H18 | 109.0° | 109.6° |
| C13 | C11 | H | 107.0° | 109.5° |
| N1 | C13 | H17 | 109.1° | 109.6° |
| N1 | C13 | H18 | 109.1° | 109.6° |
| H7 | C6 | H8 | 109.4° | 109.5° |
| H10 | C8 | H9 | 109.5° | 109.7° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H17 | C13 | H18 | 109.5° | 109.7° |
| H16 | N2 | H15 | 120.0° | 120.0° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 4.2° | 0.0° |
| C | S | C1 | C5 | 179.4° | 179.9° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 120.1° |
| S | C | H1 | H3 | 120.0° | 120.1° |
| S | C1 | C2 | C5 | 175.3° | 179.9° |
| S | C1 | C2 | N | 173.4° | 179.4° |
| S | C1 | C5 | C4 | 173.5° | 180.0° |
| S | C1 | C5 | C6 | 4.2° | 0.0° |
| C1 | S | C | H2 | 180.0° | 60.0° |
| C1 | S | C | H1 | 60.0° | 180.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 6.6° | 0.0° |
| C1 | C2 | N | H4 | 180.0° | 179.4° |
| C1 | C2 | N | C3 | 0.7° | 0.8° |
| C2 | C1 | C5 | C4 | 1.8° | 0.0° |
| C2 | C1 | C5 | C6 | 179.5° | 180.0° |
| C2 | N | C3 | C4 | 0.6° | 0.5° |
| N | C2 | C1 | C5 | 2.0° | 0.5° |
| C2 | N | C3 | H5 | 179.3° | 179.5° |
| N | C3 | C4 | H5 | 180.0° | 180.0° |
| N | C3 | C4 | C5 | 0.7° | 0.0° |
| N | C3 | C4 | H6 | 179.3° | 179.7° |
| C3 | N | C2 | H4 | 179.3° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C1 | 0.6° | 0.3° |
| C3 | C4 | C5 | C6 | 178.5° | 179.7° |
| C4 | C5 | C1 | C6 | 177.7° | 180.0° |
| C4 | C5 | C6 | C7 | 112.6° | 95.0° |
| C4 | C5 | C6 | H7 | 7.9° | 25.0° |
| C4 | C5 | C6 | H8 | 126.9° | 145.0° |
| C5 | C4 | C3 | H5 | 179.3° | 180.0° |
| C1 | C5 | C6 | C7 | 69.7° | 85.0° |
| C1 | C5 | C4 | H6 | 179.4° | 180.0° |
| C1 | C5 | C6 | H7 | 169.8° | 155.0° |
| C1 | C5 | C6 | H8 | 50.9° | 35.0° |
| C5 | C1 | C2 | H4 | 178.0° | 180.0° |
| C5 | C6 | C7 | H7 | 120.5° | 119.9° |
| C5 | C6 | C7 | H8 | 120.5° | 120.0° |
| C5 | C6 | C7 | O | 6.3° | 0.0° |
| C5 | C6 | C7 | N1 | 173.3° | 180.0° |
| C6 | C5 | C4 | H6 | 1.5° | 0.0° |
| C5 | C6 | H7 | H8 | 118.4° | 120.0° |
| C6 | C7 | O | N1 | 179.5° | 180.0° |
| C6 | C7 | N1 | C8 | 6.9° | 0.0° |
| C6 | C7 | N1 | C13 | 175.6° | 179.7° |
| C7 | C6 | H7 | H8 | 118.4° | 120.0° |
| O | C7 | N1 | C8 | 173.6° | 180.0° |
| O | C7 | N1 | C13 | 4.0° | 0.2° |
| O | C7 | C6 | H7 | 114.3° | 120.0° |
| O | C7 | C6 | H8 | 126.8° | 120.0° |
| C7 | N1 | C8 | C13 | 177.7° | 179.7° |
| C7 | N1 | C8 | C9 | 125.6° | 126.1° |
| C7 | N1 | C13 | C11 | 125.6° | 126.2° |
| N1 | C7 | C6 | H7 | 66.2° | 60.1° |
| N1 | C7 | C6 | H8 | 52.7° | 60.0° |
| C7 | N1 | C8 | H10 | 114.2° | 114.1° |
| C7 | N1 | C8 | H9 | 5.4° | 6.3° |
| C7 | N1 | C13 | H17 | 114.2° | 6.4° |
| C7 | N1 | C13 | H18 | 5.3° | 114.1° |
| N1 | C8 | C9 | H10 | 120.2° | 119.8° |
| N1 | C8 | C9 | H9 | 120.2° | 119.8° |
| N1 | C8 | C9 | C10 | 54.6° | 54.6° |
| C8 | N1 | C13 | C11 | 56.7° | 53.6° |
| N1 | C8 | H10 | H9 | 119.3° | 120.4° |
| C8 | N1 | C13 | H17 | 63.6° | 173.4° |
| C8 | N1 | C13 | H18 | 176.9° | 66.2° |
| N1 | C8 | C9 | H11 | 174.8° | 174.6° |
| N1 | C8 | C9 | H12 | 65.6° | 65.3° |
| C8 | C9 | C10 | H11 | 120.2° | 120.0° |
| C8 | C9 | C10 | H12 | 120.2° | 119.9° |
| C8 | C9 | C10 | C11 | 54.6° | 61.3° |
| C9 | C8 | N1 | C13 | 56.7° | 53.6° |
| C9 | C8 | H10 | H9 | 119.3° | 120.3° |
| C8 | C9 | C10 | H13 | 65.7° | 178.6° |
| C8 | C9 | C10 | H14 | 174.9° | 58.7° |
| C8 | C9 | H11 | H12 | 119.4° | 120.0° |
| C9 | C10 | C11 | H13 | 120.3° | 120.1° |
| C9 | C10 | C11 | H14 | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 178.5° | 178.7° |
| C9 | C10 | C11 | C13 | 54.1° | 61.3° |
| C10 | C9 | C8 | H10 | 65.7° | 65.2° |
| C10 | C9 | C8 | H9 | 174.8° | 174.4° |
| C9 | C10 | H13 | H14 | 119.1° | 119.9° |
| C9 | C10 | C11 | H | 61.8° | 58.6° |
| C10 | C9 | H11 | H12 | 119.5° | 120.1° |
| C10 | C11 | C12 | C13 | 125.0° | 119.9° |
| C10 | C11 | C12 | H | 116.6° | 120.0° |
| C10 | C11 | C12 | N2 | 112.5° | 180.0° |
| C10 | C11 | C12 | O1 | 67.1° | 0.0° |
| C10 | C11 | C13 | H | 115.9° | 119.9° |
| C10 | C11 | C13 | N1 | 54.2° | 54.6° |
| C11 | C10 | H13 | H14 | 119.1° | 119.9° |
| C10 | C11 | C13 | H17 | 66.1° | 174.4° |
| C10 | C11 | C13 | H18 | 174.4° | 65.2° |
| C11 | C10 | C9 | H11 | 174.8° | 178.7° |
| C11 | C10 | C9 | H12 | 65.6° | 58.6° |
| C11 | C12 | N2 | O1 | 179.6° | 180.0° |
| C12 | C11 | C13 | H | 118.5° | 120.1° |
| C12 | C11 | C13 | N1 | 179.8° | 174.6° |
| C12 | C11 | C10 | H13 | 61.2° | 58.6° |
| C12 | C11 | C10 | H14 | 58.2° | 61.3° |
| C12 | C11 | C13 | H17 | 59.5° | 65.6° |
| C12 | C11 | C13 | H18 | 60.0° | 54.8° |
| C11 | C12 | N2 | H16 | 179.6° | 180.0° |
| C11 | C12 | N2 | H15 | 0.4° | 0.0° |
| N2 | C12 | C11 | C13 | 122.5° | 60.1° |
| C12 | N2 | H16 | H15 | 180.0° | 179.9° |
| N2 | C12 | C11 | H | 4.1° | 59.9° |
| O1 | C12 | C11 | C13 | 57.9° | 119.9° |
| O1 | C12 | N2 | H16 | 0.0° | 0.0° |
| O1 | C12 | N2 | H15 | 180.0° | 180.0° |
| O1 | C12 | C11 | H | 176.3° | 120.1° |
| C11 | C13 | N1 | H17 | 120.2° | 119.8° |
| C11 | C13 | N1 | H18 | 120.2° | 119.7° |
| C13 | C11 | C10 | H13 | 66.2° | 178.6° |
| C13 | C11 | C10 | H14 | 174.4° | 58.7° |
| C11 | C13 | H17 | H18 | 119.2° | 120.3° |
| C13 | N1 | C8 | H10 | 63.5° | 66.2° |
| C13 | N1 | C8 | H9 | 176.9° | 173.4° |
| N1 | C13 | H17 | H18 | 119.3° | 120.4° |
| N1 | C13 | C11 | H | 61.7° | 65.3° |
| H6 | C4 | C3 | H5 | 0.7° | 0.3° |
| H10 | C8 | C9 | H11 | 54.5° | 54.8° |
| H10 | C8 | C9 | H12 | 174.2° | 174.9° |
| H9 | C8 | C9 | H11 | 65.0° | 65.5° |
| H9 | C8 | C9 | H12 | 54.6° | 54.5° |
| H13 | C10 | C11 | H | 177.9° | 61.5° |
| H13 | C10 | C9 | H11 | 54.5° | 58.6° |
| H13 | C10 | C9 | H12 | 174.2° | 61.5° |
| H14 | C10 | C11 | H | 58.5° | 178.6° |
| H14 | C10 | C9 | H11 | 64.9° | 61.3° |
| H14 | C10 | C9 | H12 | 54.8° | 178.6° |
| H17 | C13 | C11 | H | 178.0° | 54.5° |
| H18 | C13 | C11 | H | 58.5° | 174.9° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
