A1B5V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.80Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| BR | C4 | sing | 1.89Å | 1.89Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O | C8 | doub | 1.21Å | 1.23Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.48Å | 1.46Å | |
| C9 | C10 | sing | 1.54Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N1 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | O1 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.47Å | 1.54Å | |
| C15 | C14 | sing | 1.55Å | 1.53Å | |
| N | C15 | sing | 1.45Å | 1.47Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | 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 | 104.1° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H1 | 109.5° | 109.5° |
| S | C1 | C2 | 122.3° | 120.1° |
| S | C1 | C6 | 117.4° | 120.1° |
| C1 | C2 | C3 | 120.2° | 119.9° |
| C2 | C1 | C6 | 120.3° | 119.9° |
| C1 | C2 | H4 | 119.9° | 120.1° |
| C2 | C3 | C4 | 118.9° | 120.1° |
| C2 | C3 | H5 | 120.6° | 119.9° |
| C3 | C2 | H4 | 119.9° | 120.0° |
| C3 | C4 | BR | 119.6° | 119.9° |
| C3 | C4 | C5 | 121.9° | 120.1° |
| C4 | C3 | H5 | 120.5° | 120.0° |
| BR | C4 | C5 | 118.5° | 119.9° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C4 | C5 | H6 | 120.0° | 120.0° |
| C5 | C6 | C1 | 118.6° | 119.9° |
| C5 | C6 | C7 | 116.0° | 120.1° |
| C6 | C5 | H6 | 120.0° | 119.9° |
| C1 | C6 | C7 | 125.1° | 120.0° |
| C6 | C7 | C8 | 109.6° | 109.5° |
| C6 | C7 | H8 | 109.4° | 109.4° |
| C6 | C7 | H7 | 109.4° | 109.5° |
| C7 | C8 | O | 120.3° | 120.0° |
| C7 | C8 | N | 117.3° | 120.0° |
| C8 | C7 | H8 | 109.5° | 109.4° |
| C8 | C7 | H7 | 109.4° | 109.5° |
| O | C8 | N | 122.3° | 120.0° |
| C8 | N | C9 | 119.1° | 118.7° |
| C8 | N | C15 | 124.3° | 118.7° |
| N | C9 | C10 | 114.5° | 112.1° |
| C9 | N | C15 | 116.5° | 122.7° |
| N | C9 | H9 | 108.2° | 109.0° |
| N | C9 | H10 | 108.2° | 108.8° |
| C9 | C10 | C11 | 114.9° | 110.2° |
| C9 | C10 | H12 | 108.1° | 109.3° |
| C9 | C10 | H11 | 108.1° | 109.3° |
| C10 | C9 | H9 | 108.2° | 109.0° |
| C10 | C9 | H10 | 108.2° | 108.9° |
| C10 | C11 | C12 | 113.0° | 109.4° |
| C11 | C10 | H12 | 108.1° | 109.4° |
| C11 | C10 | H11 | 108.1° | 109.4° |
| C10 | C11 | H13 | 108.6° | 109.5° |
| C10 | C11 | H14 | 108.6° | 109.5° |
| C11 | C12 | C13 | 110.9° | 108.5° |
| C11 | C12 | C14 | 115.2° | 114.3° |
| C11 | C12 | H | 106.9° | 108.5° |
| C12 | C11 | H13 | 108.6° | 109.5° |
| C12 | C11 | H14 | 108.6° | 109.5° |
| C12 | C13 | N1 | 115.8° | 120.0° |
| C12 | C13 | O1 | 121.3° | 120.0° |
| C13 | C12 | C14 | 109.4° | 108.5° |
| C13 | C12 | H | 107.1° | 108.5° |
| N1 | C13 | O1 | 122.9° | 120.0° |
| C13 | N1 | H15 | 120.0° | 120.0° |
| C13 | N1 | H16 | 120.0° | 120.0° |
| C12 | C14 | C15 | 119.6° | 110.3° |
| C14 | C12 | H | 106.9° | 108.3° |
| C12 | C14 | H17 | 106.9° | 109.3° |
| C12 | C14 | H18 | 106.9° | 109.3° |
| C14 | C15 | N | 114.8° | 109.6° |
| C14 | C15 | H20 | 108.1° | 109.5° |
| C14 | C15 | H19 | 108.1° | 109.5° |
| C15 | C14 | H17 | 106.9° | 109.4° |
| C15 | C14 | H18 | 106.9° | 109.3° |
| N | C15 | H20 | 108.1° | 109.4° |
| N | C15 | H19 | 108.1° | 109.4° |
| H15 | N1 | H16 | 120.0° | 120.0° |
| H8 | C7 | H7 | 109.5° | 109.5° |
| H12 | C10 | H11 | 109.5° | 109.3° |
| H20 | C15 | H19 | 109.5° | 109.4° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 108.9° |
| H17 | C14 | H18 | 109.5° | 109.2° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 109.5° |
| H3 | C | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 2.8° | 0.0° |
| C | S | C1 | C6 | 178.8° | 179.7° |
| S | C | H2 | H3 | 120.0° | 120.1° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H3 | H1 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 178.4° | 179.7° |
| S | C1 | C2 | C3 | 175.1° | 180.0° |
| S | C1 | C6 | C5 | 172.7° | 179.8° |
| S | C1 | C6 | C7 | 13.8° | 0.3° |
| C1 | S | C | H2 | 180.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 180.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 4.9° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 1.0° | 0.5° |
| C2 | C1 | C6 | C5 | 5.8° | 0.0° |
| C2 | C1 | C6 | C7 | 167.7° | 180.0° |
| C1 | C2 | C3 | H5 | 179.1° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | BR | 178.4° | 179.8° |
| C2 | C3 | C4 | C5 | 2.6° | 0.5° |
| C3 | C2 | C1 | C6 | 3.2° | 0.3° |
| C3 | C4 | BR | C5 | 179.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C4 | C3 | C2 | H4 | 179.0° | 179.8° |
| BR | C4 | C5 | C6 | 179.0° | 180.0° |
| BR | C4 | C5 | H6 | 1.0° | 0.0° |
| BR | C4 | C3 | H5 | 1.6° | 0.3° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 4.2° | 0.0° |
| C4 | C5 | C6 | C7 | 169.9° | 180.0° |
| C5 | C4 | C3 | H5 | 177.4° | 180.0° |
| C5 | C6 | C1 | C7 | 173.5° | 180.0° |
| C5 | C6 | C7 | C8 | 102.7° | 94.9° |
| C5 | C6 | C7 | H8 | 137.3° | 25.0° |
| C5 | C6 | C7 | H7 | 17.3° | 145.0° |
| C1 | C6 | C7 | C8 | 83.7° | 85.0° |
| C1 | C6 | C5 | H6 | 175.8° | 180.0° |
| C1 | C6 | C7 | H8 | 36.4° | 155.0° |
| C1 | C6 | C7 | H7 | 156.3° | 35.0° |
| C6 | C1 | C2 | H4 | 176.8° | 180.0° |
| C6 | C7 | C8 | H8 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | O | 6.1° | 0.0° |
| C6 | C7 | C8 | N | 169.7° | 180.0° |
| C7 | C6 | C5 | H6 | 10.1° | 0.0° |
| C6 | C7 | H8 | H7 | 119.9° | 120.0° |
| C7 | C8 | O | N | 175.6° | 180.0° |
| C7 | C8 | N | C9 | 169.1° | 0.0° |
| C7 | C8 | N | C15 | 15.3° | 180.0° |
| C8 | C7 | H8 | H7 | 120.0° | 120.0° |
| O | C8 | N | C9 | 6.6° | 180.0° |
| O | C8 | N | C15 | 168.9° | 0.0° |
| O | C8 | C7 | H8 | 126.1° | 120.0° |
| O | C8 | C7 | H7 | 113.9° | 120.0° |
| C8 | N | C9 | C15 | 175.9° | 180.0° |
| C8 | N | C9 | C10 | 116.5° | 137.8° |
| C8 | N | C15 | C14 | 98.8° | 89.2° |
| N | C8 | C7 | H8 | 49.7° | 60.0° |
| N | C8 | C7 | H7 | 70.3° | 60.0° |
| C8 | N | C15 | H20 | 140.4° | 30.8° |
| C8 | N | C15 | H19 | 22.0° | 150.6° |
| C8 | N | C9 | H9 | 122.8° | 101.4° |
| C8 | N | C9 | H10 | 4.3° | 17.3° |
| N | C9 | C10 | H9 | 120.7° | 120.8° |
| N | C9 | C10 | H10 | 120.7° | 120.5° |
| N | C9 | C10 | C11 | 60.6° | 40.5° |
| C9 | N | C15 | C14 | 85.5° | 90.8° |
| N | C9 | C10 | H12 | 178.6° | 79.7° |
| N | C9 | C10 | H11 | 60.2° | 160.7° |
| C9 | N | C15 | H20 | 35.3° | 149.2° |
| C9 | N | C15 | H19 | 153.7° | 29.4° |
| N | C9 | H9 | H10 | 117.7° | 118.6° |
| C9 | C10 | C11 | H12 | 120.8° | 120.2° |
| C9 | C10 | C11 | H11 | 120.8° | 120.1° |
| C9 | C10 | C11 | C12 | 81.1° | 91.9° |
| C10 | C9 | N | C15 | 67.7° | 42.2° |
| C9 | C10 | H12 | H11 | 117.5° | 119.6° |
| C9 | C10 | C11 | H13 | 39.5° | 28.1° |
| C9 | C10 | C11 | H14 | 158.4° | 148.2° |
| C10 | C9 | H9 | H10 | 117.7° | 118.7° |
| C10 | C11 | C12 | H13 | 120.5° | 119.9° |
| C10 | C11 | C12 | H14 | 120.5° | 119.9° |
| C10 | C11 | C12 | C13 | 161.1° | 153.7° |
| C10 | C11 | C12 | C14 | 74.0° | 85.0° |
| C11 | C10 | H12 | H11 | 117.5° | 119.7° |
| C10 | C11 | C12 | H | 44.7° | 36.1° |
| C10 | C11 | H13 | H14 | 118.4° | 120.0° |
| C11 | C10 | C9 | H9 | 60.2° | 161.3° |
| C11 | C10 | C9 | H10 | 178.7° | 80.0° |
| C11 | C12 | C13 | C14 | 128.1° | 124.8° |
| C11 | C12 | C13 | H | 116.3° | 117.7° |
| C11 | C12 | C13 | N1 | 114.7° | 177.7° |
| C11 | C12 | C13 | O1 | 67.6° | 2.3° |
| C11 | C12 | C14 | H | 118.7° | 121.1° |
| C11 | C12 | C14 | C15 | 15.1° | 62.8° |
| C12 | C11 | C10 | H12 | 158.2° | 28.3° |
| C12 | C11 | C10 | H11 | 39.8° | 148.0° |
| C12 | C11 | H13 | H14 | 118.4° | 120.1° |
| C11 | C12 | C14 | H17 | 106.4° | 176.9° |
| C11 | C12 | C14 | H18 | 136.5° | 57.5° |
| C12 | C13 | N1 | O1 | 177.6° | 180.0° |
| C13 | C12 | C14 | H | 115.6° | 117.6° |
| C13 | C12 | C14 | C15 | 140.7° | 175.9° |
| C12 | C13 | N1 | H15 | 177.6° | 180.0° |
| C12 | C13 | N1 | H16 | 2.3° | 0.3° |
| C13 | C12 | C11 | H13 | 78.4° | 86.3° |
| C13 | C12 | C11 | H14 | 40.6° | 33.8° |
| C13 | C12 | C14 | H17 | 19.3° | 55.6° |
| C13 | C12 | C14 | H18 | 97.8° | 63.8° |
| N1 | C13 | C12 | C14 | 117.1° | 57.5° |
| C13 | N1 | H15 | H16 | 180.0° | 179.8° |
| N1 | C13 | C12 | H | 1.6° | 60.0° |
| O1 | C13 | C12 | C14 | 60.5° | 122.5° |
| O1 | C13 | N1 | H15 | 0.0° | 0.1° |
| O1 | C13 | N1 | H16 | 180.0° | 179.7° |
| O1 | C13 | C12 | H | 176.1° | 120.0° |
| C12 | C14 | C15 | H17 | 121.4° | 120.3° |
| C12 | C14 | C15 | H18 | 121.4° | 120.2° |
| C12 | C14 | C15 | N | 54.6° | 71.3° |
| C12 | C14 | C15 | H20 | 66.1° | 168.7° |
| C12 | C14 | C15 | H19 | 175.4° | 48.8° |
| C14 | C12 | C11 | H13 | 46.5° | 35.0° |
| C14 | C12 | C11 | H14 | 165.5° | 155.1° |
| C12 | C14 | H17 | H18 | 115.4° | 119.5° |
| C14 | C15 | N | H20 | 120.8° | 120.1° |
| C14 | C15 | N | H19 | 120.8° | 120.1° |
| C14 | C15 | H20 | H19 | 117.5° | 120.0° |
| C15 | C14 | C12 | H | 103.6° | 58.4° |
| C15 | C14 | H17 | H18 | 115.4° | 119.6° |
| N | C15 | H20 | H19 | 117.6° | 119.9° |
| C15 | N | C9 | H9 | 53.1° | 78.6° |
| C15 | N | C9 | H10 | 171.6° | 162.8° |
| N | C15 | C14 | H17 | 176.1° | 168.5° |
| N | C15 | C14 | H18 | 66.8° | 48.9° |
| H12 | C10 | C11 | H13 | 81.3° | 148.3° |
| H12 | C10 | C11 | H14 | 37.7° | 91.7° |
| H12 | C10 | C9 | H9 | 60.6° | 41.0° |
| H12 | C10 | C9 | H10 | 57.9° | 159.8° |
| H11 | C10 | C11 | H13 | 160.3° | 92.0° |
| H11 | C10 | C11 | H14 | 80.8° | 28.0° |
| H11 | C10 | C9 | H9 | 179.0° | 78.6° |
| H11 | C10 | C9 | H10 | 60.5° | 40.2° |
| H20 | C15 | C14 | H17 | 55.3° | 48.4° |
| H20 | C15 | C14 | H18 | 172.4° | 71.1° |
| H19 | C15 | C14 | H17 | 63.1° | 71.5° |
| H19 | C15 | C14 | H18 | 54.0° | 169.0° |
| H | C12 | C11 | H13 | 165.2° | 156.0° |
| H | C12 | C11 | H14 | 75.8° | 83.9° |
| H | C12 | C14 | H17 | 134.9° | 61.9° |
| H | C12 | C14 | H18 | 17.8° | 178.6° |
| H2 | C | H3 | H1 | 119.9° | 120.0° |
| H5 | C3 | C2 | H4 | 1.0° | 0.2° |
