A1B4P
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 | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.36Å | |
| N | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| O1 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| N1 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | O2 | doub | 1.21Å | 1.23Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N | C14 | sing | 1.47Å | 1.47Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | 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 | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 104.1° | 103.0° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H | 109.5° | 109.5° |
| S | C | H2 | 109.5° | 109.5° |
| S | C1 | C2 | 120.7° | 120.1° |
| S | C1 | C6 | 118.9° | 120.1° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C2 | C1 | C6 | 120.3° | 119.8° |
| C1 | C2 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C3 | C2 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.2° |
| C3 | C4 | H5 | 119.9° | 119.9° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.1° |
| C5 | C4 | H5 | 119.9° | 119.9° |
| C4 | C5 | H6 | 119.3° | 119.9° |
| C5 | C6 | C1 | 117.9° | 119.9° |
| C5 | C6 | C7 | 118.1° | 120.1° |
| C6 | C5 | H6 | 119.4° | 120.0° |
| C1 | C6 | C7 | 124.0° | 120.0° |
| C6 | C7 | C8 | 113.2° | 109.4° |
| C6 | C7 | H7 | 108.5° | 109.5° |
| C6 | C7 | H8 | 108.5° | 109.5° |
| C7 | C8 | O | 120.8° | 120.0° |
| C7 | C8 | N | 117.2° | 120.0° |
| C8 | C7 | H7 | 108.5° | 109.4° |
| C8 | C7 | H8 | 108.5° | 109.4° |
| O | C8 | N | 122.0° | 120.0° |
| C8 | N | C9 | 123.7° | 120.6° |
| C8 | N | C14 | 119.6° | 120.7° |
| N | C9 | C10 | 113.4° | 108.8° |
| C9 | N | C14 | 115.5° | 118.7° |
| N | C9 | H10 | 108.5° | 109.6° |
| N | C9 | H9 | 108.5° | 109.7° |
| C9 | C10 | C11 | 110.2° | 109.3° |
| C9 | C10 | H11 | 109.3° | 109.5° |
| C9 | C10 | H12 | 109.3° | 109.5° |
| C10 | C9 | H10 | 108.5° | 109.6° |
| C10 | C9 | H9 | 108.5° | 109.6° |
| C10 | C11 | C12 | 111.7° | 109.6° |
| C11 | C10 | H11 | 109.3° | 109.5° |
| C11 | C10 | H12 | 109.3° | 109.5° |
| C10 | C11 | H14 | 108.9° | 109.5° |
| C10 | C11 | H13 | 108.9° | 109.4° |
| C11 | C12 | O1 | 108.8° | 109.5° |
| C11 | C12 | C13 | 110.4° | 109.5° |
| C11 | C12 | C14 | 108.9° | 109.3° |
| C12 | C11 | H14 | 108.9° | 109.4° |
| C12 | C11 | H13 | 108.9° | 109.5° |
| O1 | C12 | C13 | 112.7° | 109.5° |
| O1 | C12 | C14 | 108.4° | 109.5° |
| C12 | O1 | H15 | 109.5° | 114.0° |
| C12 | C13 | N1 | 118.1° | 120.0° |
| C12 | C13 | O2 | 120.0° | 120.0° |
| C13 | C12 | C14 | 107.5° | 109.5° |
| N1 | C13 | O2 | 121.8° | 120.0° |
| C13 | N1 | H17 | 120.0° | 120.0° |
| C13 | N1 | H16 | 120.0° | 120.0° |
| C12 | C14 | N | 113.9° | 108.8° |
| C12 | C14 | H18 | 108.3° | 109.6° |
| C12 | C14 | H19 | 108.3° | 109.6° |
| N | C14 | H18 | 108.4° | 109.6° |
| N | C14 | H19 | 108.4° | 109.6° |
| H17 | N1 | H16 | 120.0° | 120.0° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H14 | C11 | H13 | 109.4° | 109.4° |
| H10 | C9 | H9 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.6° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.4° |
| H | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 4.3° | 0.0° |
| C | S | C1 | C6 | 178.6° | 179.7° |
| S | C | H1 | H | 120.0° | 120.0° |
| S | C | H1 | H2 | 120.0° | 120.0° |
| S | C | H | H2 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 177.1° | 179.7° |
| S | C1 | C2 | C3 | 176.3° | 180.0° |
| S | C1 | C6 | C5 | 176.1° | 179.7° |
| S | C1 | C6 | C7 | 2.3° | 0.4° |
| C1 | S | C | H1 | 180.0° | 60.0° |
| C1 | S | C | H | 60.0° | 180.0° |
| C1 | S | C | H2 | 60.0° | 59.9° |
| S | C1 | C2 | H3 | 3.7° | 0.3° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.6° |
| C2 | C1 | C6 | C5 | 1.0° | 0.1° |
| C2 | C1 | C6 | C7 | 179.4° | 179.9° |
| C1 | C2 | C3 | H4 | 179.9° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.8° | 0.6° |
| C3 | C2 | C1 | C6 | 0.8° | 0.3° |
| C2 | C3 | C4 | H5 | 179.2° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.6° | 0.4° |
| C3 | C4 | C5 | H6 | 179.4° | 179.7° |
| C4 | C3 | C2 | H3 | 179.9° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.3° | 0.1° |
| C4 | C5 | C6 | C7 | 178.8° | 180.0° |
| C5 | C4 | C3 | H4 | 179.2° | 180.0° |
| C5 | C6 | C1 | C7 | 178.4° | 179.9° |
| C5 | C6 | C7 | C8 | 122.0° | 95.0° |
| C6 | C5 | C4 | H5 | 179.4° | 180.0° |
| C5 | C6 | C7 | H7 | 1.4° | 24.9° |
| C5 | C6 | C7 | H8 | 117.5° | 145.0° |
| C1 | C6 | C7 | C8 | 59.7° | 85.1° |
| C1 | C6 | C5 | H6 | 179.7° | 180.0° |
| C1 | C6 | C7 | H7 | 179.8° | 155.0° |
| C1 | C6 | C7 | H8 | 60.9° | 34.9° |
| C6 | C1 | C2 | H3 | 179.2° | 180.0° |
| C6 | C7 | C8 | H7 | 120.5° | 120.0° |
| C6 | C7 | C8 | H8 | 120.5° | 120.0° |
| C6 | C7 | C8 | O | 17.6° | 0.0° |
| C6 | C7 | C8 | N | 165.9° | 180.0° |
| C7 | C6 | C5 | H6 | 1.2° | 0.1° |
| C6 | C7 | H7 | H8 | 118.3° | 120.1° |
| C7 | C8 | O | N | 176.3° | 180.0° |
| C7 | C8 | N | C9 | 11.6° | 0.0° |
| C7 | C8 | N | C14 | 178.5° | 180.0° |
| C8 | C7 | H7 | H8 | 118.3° | 119.9° |
| O | C8 | N | C9 | 164.8° | 180.0° |
| O | C8 | N | C14 | 2.1° | 0.0° |
| O | C8 | C7 | H7 | 102.9° | 120.0° |
| O | C8 | C7 | H8 | 138.2° | 120.0° |
| C8 | N | C9 | C14 | 167.5° | 180.0° |
| C8 | N | C9 | C10 | 144.7° | 126.4° |
| C8 | N | C14 | C12 | 143.6° | 126.4° |
| N | C8 | C7 | H7 | 73.5° | 60.0° |
| N | C8 | C7 | H8 | 45.4° | 60.0° |
| C8 | N | C9 | H10 | 94.7° | 6.5° |
| C8 | N | C9 | H9 | 24.1° | 113.7° |
| C8 | N | C14 | H18 | 95.7° | 113.8° |
| C8 | N | C14 | H19 | 23.0° | 6.5° |
| N | C9 | C10 | H10 | 120.6° | 119.8° |
| N | C9 | C10 | H9 | 120.6° | 120.0° |
| N | C9 | C10 | C11 | 51.3° | 54.6° |
| C9 | N | C14 | C12 | 48.4° | 53.6° |
| N | C9 | C10 | H11 | 171.4° | 65.3° |
| N | C9 | C10 | H12 | 68.8° | 174.6° |
| N | C9 | H10 | H9 | 118.2° | 120.4° |
| C9 | N | C14 | H18 | 72.3° | 66.2° |
| C9 | N | C14 | H19 | 169.0° | 173.4° |
| C9 | C10 | C11 | H11 | 120.1° | 119.9° |
| C9 | C10 | C11 | H12 | 120.1° | 120.0° |
| C9 | C10 | C11 | C12 | 57.0° | 61.3° |
| C10 | C9 | N | C14 | 47.8° | 53.6° |
| C9 | C10 | H11 | H12 | 119.7° | 120.1° |
| C9 | C10 | C11 | H14 | 63.3° | 58.7° |
| C9 | C10 | C11 | H13 | 177.4° | 178.6° |
| C10 | C9 | H10 | H9 | 118.2° | 120.3° |
| C10 | C11 | C12 | H14 | 120.3° | 120.0° |
| C10 | C11 | C12 | H13 | 120.4° | 120.0° |
| C10 | C11 | C12 | O1 | 61.4° | 58.6° |
| C10 | C11 | C12 | C13 | 174.4° | 178.7° |
| C10 | C11 | C12 | C14 | 56.6° | 61.4° |
| C11 | C10 | H11 | H12 | 119.7° | 120.1° |
| C10 | C11 | H14 | H13 | 119.0° | 119.9° |
| C11 | C10 | C9 | H10 | 69.3° | 174.4° |
| C11 | C10 | C9 | H9 | 171.8° | 65.4° |
| C11 | C12 | O1 | C13 | 122.8° | 120.1° |
| C11 | C12 | O1 | C14 | 118.3° | 119.9° |
| C11 | C12 | C13 | C14 | 118.7° | 119.8° |
| C11 | C12 | C13 | N1 | 131.3° | 155.1° |
| C11 | C12 | C13 | O2 | 51.6° | 24.9° |
| C11 | C12 | C14 | N | 51.6° | 54.7° |
| C12 | C11 | C10 | H11 | 177.1° | 58.5° |
| C12 | C11 | C10 | H12 | 63.1° | 178.7° |
| C11 | C12 | O1 | H15 | 180.0° | 179.9° |
| C12 | C11 | H14 | H13 | 118.9° | 120.0° |
| C11 | C12 | C14 | H18 | 69.1° | 65.2° |
| C11 | C12 | C14 | H19 | 172.2° | 174.5° |
| O1 | C12 | C13 | C14 | 119.4° | 120.1° |
| O1 | C12 | C13 | N1 | 9.3° | 35.0° |
| O1 | C12 | C13 | O2 | 173.5° | 145.0° |
| O1 | C12 | C14 | N | 66.7° | 65.3° |
| O1 | C12 | C11 | H14 | 178.3° | 178.6° |
| O1 | C12 | C11 | H13 | 59.0° | 61.4° |
| O1 | C12 | C14 | H18 | 172.7° | 174.9° |
| O1 | C12 | C14 | H19 | 54.0° | 54.5° |
| C12 | C13 | N1 | O2 | 177.1° | 180.0° |
| C13 | C12 | C14 | N | 171.2° | 174.6° |
| C12 | C13 | N1 | H17 | 177.1° | 180.0° |
| C12 | C13 | N1 | H16 | 2.9° | 0.3° |
| C13 | C12 | O1 | H15 | 57.1° | 60.0° |
| C13 | C12 | C11 | H14 | 54.1° | 61.3° |
| C13 | C12 | C11 | H13 | 65.2° | 58.7° |
| C13 | C12 | C14 | H18 | 50.5° | 54.8° |
| C13 | C12 | C14 | H19 | 68.1° | 65.5° |
| N1 | C13 | C12 | C14 | 110.0° | 85.1° |
| C13 | N1 | H17 | H16 | 180.0° | 179.8° |
| O2 | C13 | C12 | C14 | 67.1° | 94.9° |
| O2 | C13 | N1 | H17 | 0.0° | 0.0° |
| O2 | C13 | N1 | H16 | 180.0° | 179.7° |
| C12 | C14 | N | H18 | 120.7° | 119.8° |
| C12 | C14 | N | H19 | 120.6° | 119.8° |
| C14 | C12 | O1 | H15 | 61.8° | 60.1° |
| C14 | C12 | C11 | H14 | 63.7° | 58.6° |
| C14 | C12 | C11 | H13 | 177.0° | 178.6° |
| C12 | C14 | H18 | H19 | 117.9° | 120.3° |
| C14 | N | C9 | H10 | 72.7° | 173.4° |
| C14 | N | C9 | H9 | 168.4° | 66.3° |
| N | C14 | H18 | H19 | 118.0° | 120.4° |
| H5 | C4 | C5 | H6 | 0.6° | 0.1° |
| H5 | C4 | C3 | H4 | 0.8° | 0.4° |
| H11 | C10 | C11 | H14 | 56.8° | 178.6° |
| H11 | C10 | C11 | H13 | 62.5° | 61.5° |
| H11 | C10 | C9 | H10 | 50.8° | 54.5° |
| H11 | C10 | C9 | H9 | 68.1° | 174.7° |
| H12 | C10 | C11 | H14 | 176.6° | 61.3° |
| H12 | C10 | C11 | H13 | 57.3° | 58.6° |
| H12 | C10 | C9 | H10 | 170.6° | 65.6° |
| H12 | C10 | C9 | H9 | 51.7° | 54.6° |
| H1 | C | H | H2 | 120.0° | 119.9° |
| H4 | C3 | C2 | H3 | 0.1° | 0.3° |
