A1BP5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C1 | C2 | doub | 1.34Å | 1.34Å | Aromatic |
| C2 | N | sing | 1.35Å | 1.37Å | Aromatic |
| N | C3 | doub | 1.30Å | 1.28Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | S | sing | 1.66Å | 1.63Å | |
| O | S | doub | 1.42Å | 1.42Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C5 | S | sing | 1.81Å | 1.77Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C8 | C6 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | C3 | sing | 1.34Å | 1.36Å | Aromatic |
| C1 | O2 | sing | 1.35Å | 1.38Å | Aromatic |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 136.5° | 126.4° |
| C | C1 | O2 | 116.1° | 126.4° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C2 | N | 110.3° | 107.6° |
| C2 | C1 | O2 | 107.4° | 107.1° |
| C1 | C2 | H4 | 124.8° | 126.2° |
| C2 | N | C3 | 104.3° | 108.7° |
| N | C2 | H4 | 124.9° | 126.2° |
| N | C3 | C4 | 127.2° | 125.6° |
| N | C3 | O2 | 114.5° | 108.7° |
| C3 | C4 | N1 | 109.8° | 109.5° |
| C4 | C3 | O2 | 118.3° | 125.6° |
| C3 | C4 | H5 | 109.4° | 109.5° |
| C3 | C4 | H6 | 109.4° | 109.4° |
| C4 | N1 | S | 121.0° | 120.0° |
| C4 | N1 | H7 | 106.5° | 120.0° |
| N1 | C4 | H5 | 109.4° | 109.5° |
| N1 | C4 | H6 | 109.4° | 109.5° |
| N1 | S | O | 106.9° | 104.3° |
| N1 | S | O1 | 106.6° | 104.3° |
| N1 | S | C5 | 107.0° | 104.4° |
| S | N1 | H7 | 106.5° | 120.0° |
| O | S | O1 | 119.5° | 121.0° |
| O | S | C5 | 107.4° | 110.5° |
| O1 | S | C5 | 108.8° | 110.5° |
| S | C5 | C6 | 117.7° | 109.4° |
| S | C5 | H8 | 107.4° | 109.5° |
| S | C5 | H9 | 107.4° | 109.4° |
| C5 | C6 | C7 | 110.4° | 109.5° |
| C5 | C6 | C8 | 110.9° | 109.5° |
| C6 | C5 | H8 | 107.4° | 109.5° |
| C6 | C5 | H9 | 107.4° | 109.5° |
| C5 | C6 | H | 107.7° | 109.5° |
| C7 | C6 | C8 | 112.2° | 109.5° |
| C7 | C6 | H | 107.7° | 109.4° |
| C6 | C7 | H10 | 109.5° | 109.5° |
| C6 | C7 | H12 | 109.5° | 109.5° |
| C6 | C7 | H11 | 109.4° | 109.5° |
| C6 | C8 | C9 | 120.7° | 120.0° |
| C6 | C8 | C13 | 120.8° | 120.0° |
| C8 | C6 | H | 107.8° | 109.5° |
| C8 | C9 | C10 | 120.7° | 120.0° |
| C9 | C8 | C13 | 118.5° | 120.0° |
| C8 | C9 | H13 | 119.7° | 119.9° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C9 | C10 | H14 | 119.9° | 120.0° |
| C10 | C9 | H13 | 119.6° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.0° |
| C11 | C10 | H14 | 120.0° | 120.0° |
| C10 | C11 | H15 | 120.1° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.0° |
| C11 | C12 | H16 | 119.9° | 120.0° |
| C12 | C11 | H15 | 120.1° | 120.0° |
| C12 | C13 | C8 | 120.7° | 120.1° |
| C12 | C13 | H17 | 119.6° | 120.0° |
| C13 | C12 | H16 | 119.9° | 120.0° |
| C8 | C13 | H17 | 119.6° | 120.0° |
| C3 | O2 | C1 | 103.5° | 107.8° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.4° | 109.5° |
| H10 | C7 | H12 | 109.4° | 109.4° |
| H10 | C7 | H11 | 109.5° | 109.4° |
| H12 | C7 | H11 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | O2 | 177.7° | 179.8° |
| C | C1 | C2 | N | 177.0° | 180.0° |
| C | C1 | O2 | C3 | 177.5° | 179.8° |
| C | C1 | C2 | H4 | 3.0° | 0.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N | H4 | 180.0° | 179.9° |
| C1 | C2 | N | C3 | 0.4° | 0.0° |
| C2 | C1 | O2 | C3 | 0.7° | 0.4° |
| C2 | C1 | C | H1 | 177.6° | 90.0° |
| C2 | C1 | C | H2 | 62.4° | 150.0° |
| C2 | C1 | C | H3 | 57.6° | 30.0° |
| C2 | N | C3 | C4 | 179.7° | 180.0° |
| C2 | N | C3 | O2 | 0.0° | 0.3° |
| N | C2 | C1 | O2 | 0.7° | 0.3° |
| N | C3 | C4 | O2 | 179.8° | 179.7° |
| N | C3 | C4 | N1 | 82.7° | 90.0° |
| N | C3 | O2 | C1 | 0.5° | 0.4° |
| N | C3 | C4 | H5 | 37.4° | 30.0° |
| N | C3 | C4 | H6 | 157.2° | 150.0° |
| C3 | N | C2 | H4 | 179.6° | 180.0° |
| C3 | C4 | N1 | H5 | 120.0° | 120.0° |
| C3 | C4 | N1 | H6 | 120.0° | 120.0° |
| C3 | C4 | N1 | S | 121.4° | 165.0° |
| C4 | C3 | O2 | C1 | 179.3° | 179.8° |
| C3 | C4 | N1 | H7 | 0.2° | 15.2° |
| C3 | C4 | H5 | H6 | 119.8° | 120.0° |
| C4 | N1 | S | H7 | 121.6° | 179.8° |
| C4 | N1 | S | O | 37.1° | 51.3° |
| C4 | N1 | S | O1 | 166.0° | 179.2° |
| C4 | N1 | S | C5 | 77.7° | 64.8° |
| N1 | C4 | C3 | O2 | 97.0° | 90.3° |
| N1 | C4 | H5 | H6 | 119.9° | 120.0° |
| N1 | S | O | O1 | 121.0° | 116.8° |
| N1 | S | O | C5 | 114.5° | 111.7° |
| N1 | S | O1 | C5 | 115.1° | 111.7° |
| N1 | S | C5 | C6 | 178.7° | 180.0° |
| S | N1 | C4 | H5 | 118.5° | 75.0° |
| S | N1 | C4 | H6 | 1.4° | 45.0° |
| N1 | S | C5 | H8 | 57.5° | 60.0° |
| N1 | S | C5 | H9 | 60.1° | 60.0° |
| O | S | O1 | C5 | 123.8° | 131.5° |
| O | S | C5 | C6 | 66.8° | 68.3° |
| O | S | N1 | H7 | 84.5° | 128.9° |
| O | S | C5 | H8 | 172.0° | 171.6° |
| O | S | C5 | H9 | 54.4° | 51.6° |
| O1 | S | C5 | C6 | 63.9° | 68.4° |
| O1 | S | N1 | H7 | 44.4° | 1.0° |
| O1 | S | C5 | H8 | 57.3° | 51.7° |
| O1 | S | C5 | H9 | 174.9° | 171.7° |
| S | C5 | C6 | H8 | 121.2° | 120.0° |
| S | C5 | C6 | H9 | 121.2° | 119.9° |
| S | C5 | C6 | C7 | 166.5° | 65.0° |
| S | C5 | C6 | C8 | 68.6° | 175.0° |
| C5 | S | N1 | H7 | 160.7° | 115.1° |
| S | C5 | H8 | H9 | 116.3° | 120.0° |
| S | C5 | C6 | H | 49.2° | 55.0° |
| C5 | C6 | C7 | C8 | 124.2° | 120.0° |
| C5 | C6 | C7 | H | 117.3° | 120.0° |
| C5 | C6 | C8 | H | 117.7° | 120.0° |
| C5 | C6 | C8 | C9 | 105.4° | 120.0° |
| C5 | C6 | C8 | C13 | 75.4° | 59.8° |
| C6 | C5 | H8 | H9 | 116.3° | 120.0° |
| C5 | C6 | C7 | H10 | 180.0° | 60.0° |
| C5 | C6 | C7 | H12 | 60.0° | 180.0° |
| C5 | C6 | C7 | H11 | 60.0° | 60.0° |
| C7 | C6 | C8 | H | 118.4° | 120.0° |
| C7 | C6 | C8 | C9 | 130.7° | 120.0° |
| C7 | C6 | C8 | C13 | 48.5° | 60.3° |
| C7 | C6 | C5 | H8 | 45.3° | 175.0° |
| C7 | C6 | C5 | H9 | 72.3° | 54.9° |
| C6 | C7 | H10 | H12 | 120.0° | 120.0° |
| C6 | C7 | H10 | H11 | 120.0° | 120.0° |
| C6 | C7 | H12 | H11 | 120.0° | 120.0° |
| C6 | C8 | C9 | C13 | 179.3° | 179.7° |
| C6 | C8 | C9 | C10 | 178.7° | 179.7° |
| C6 | C8 | C13 | C12 | 178.3° | 180.0° |
| C8 | C6 | C5 | H8 | 170.2° | 55.0° |
| C8 | C6 | C5 | H9 | 52.6° | 65.1° |
| C8 | C6 | C7 | H10 | 55.8° | 60.0° |
| C8 | C6 | C7 | H12 | 175.8° | 60.0° |
| C8 | C6 | C7 | H11 | 64.2° | 180.0° |
| C6 | C8 | C13 | H17 | 1.7° | 0.0° |
| C6 | C8 | C9 | H13 | 1.3° | 0.0° |
| C8 | C9 | C10 | H13 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.2° | 0.6° |
| C9 | C8 | C13 | C12 | 0.9° | 0.3° |
| C9 | C8 | C6 | H | 12.3° | 0.0° |
| C8 | C9 | C10 | H14 | 179.8° | 179.7° |
| C9 | C8 | C13 | H17 | 179.1° | 179.7° |
| C9 | C10 | C11 | H14 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.7° | 0.2° |
| C10 | C9 | C8 | C13 | 0.6° | 0.6° |
| C9 | C10 | C11 | H15 | 179.3° | 180.0° |
| C10 | C11 | C12 | H15 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C10 | C11 | C12 | H16 | 179.7° | 180.0° |
| C11 | C10 | C9 | H13 | 179.8° | 179.7° |
| C11 | C12 | C13 | H16 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 0.5° | 0.1° |
| C12 | C11 | C10 | H14 | 179.3° | 180.0° |
| C11 | C12 | C13 | H17 | 179.5° | 180.0° |
| C12 | C13 | C8 | H17 | 180.0° | 179.9° |
| C13 | C12 | C11 | H15 | 179.7° | 179.7° |
| C13 | C8 | C6 | H | 166.9° | 179.7° |
| C8 | C13 | C12 | H16 | 179.5° | 180.0° |
| C13 | C8 | C9 | H13 | 179.4° | 179.7° |
| O2 | C3 | C4 | H5 | 142.9° | 149.7° |
| O2 | C3 | C4 | H6 | 23.0° | 29.7° |
| O2 | C1 | C2 | H4 | 179.3° | 179.8° |
| O2 | C1 | C | H1 | 0.0° | 89.7° |
| O2 | C1 | C | H2 | 120.0° | 30.3° |
| O2 | C1 | C | H3 | 120.0° | 150.3° |
| H7 | N1 | C4 | H5 | 119.9° | 104.8° |
| H7 | N1 | C4 | H6 | 120.2° | 135.2° |
| H8 | C5 | C6 | H | 72.0° | 65.0° |
| H9 | C5 | C6 | H | 170.4° | 174.9° |
| H | C6 | C7 | H10 | 62.7° | 180.0° |
| H | C6 | C7 | H12 | 57.3° | 60.0° |
| H | C6 | C7 | H11 | 177.3° | 60.0° |
| H10 | C7 | H12 | H11 | 120.0° | 119.9° |
| H14 | C10 | C11 | H15 | 0.7° | 0.3° |
| H14 | C10 | C9 | H13 | 0.2° | 0.0° |
| H17 | C13 | C12 | H16 | 0.5° | 0.1° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H16 | C12 | C11 | H15 | 0.3° | 0.2° |
