A1B19
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| O | C2 | doub | 1.21Å | 1.22Å | |
| C2 | N | sing | 1.35Å | 1.37Å | |
| N | C3 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| N1 | C7 | sing | 1.35Å | 1.32Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| C8 | C6 | sing | 1.53Å | 1.53Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C9 | C1 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | doub | 1.33Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | S | sing | 1.76Å | 1.68Å | Aromatic |
| S | C9 | sing | 1.76Å | 1.71Å | Aromatic |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 113.9° | 109.5° |
| C | C1 | C9 | 116.1° | 109.5° |
| C | C1 | H | 105.6° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C2 | O | 118.3° | 120.0° |
| C1 | C2 | N | 120.6° | 120.0° |
| C2 | C1 | C9 | 108.8° | 109.5° |
| C2 | C1 | H | 105.8° | 109.5° |
| O | C2 | N | 121.2° | 120.0° |
| C2 | N | C3 | 129.4° | 120.6° |
| C2 | N | C8 | 119.2° | 120.6° |
| N | C3 | C4 | 111.6° | 108.8° |
| C3 | N | C8 | 111.3° | 118.8° |
| N | C3 | H5 | 108.9° | 109.7° |
| N | C3 | H6 | 109.0° | 109.7° |
| C3 | C4 | C5 | 110.9° | 109.4° |
| C3 | C4 | H7 | 109.1° | 109.5° |
| C3 | C4 | H8 | 109.1° | 109.5° |
| C4 | C3 | H5 | 109.0° | 109.6° |
| C4 | C3 | H6 | 108.9° | 109.6° |
| C4 | C5 | C6 | 111.1° | 109.5° |
| C5 | C4 | H7 | 109.1° | 109.5° |
| C5 | C4 | H8 | 109.1° | 109.5° |
| C4 | C5 | H9 | 109.1° | 109.5° |
| C4 | C5 | H10 | 109.1° | 109.5° |
| C5 | C6 | C7 | 111.5° | 109.5° |
| C5 | C6 | C8 | 107.1° | 109.3° |
| C6 | C5 | H9 | 109.1° | 109.4° |
| C6 | C5 | H10 | 109.0° | 109.5° |
| C5 | C6 | H1 | 106.8° | 109.5° |
| C6 | C7 | N1 | 116.0° | 120.0° |
| C6 | C7 | O1 | 121.2° | 120.0° |
| C7 | C6 | C8 | 117.1° | 109.5° |
| C7 | C6 | H1 | 107.0° | 109.5° |
| N1 | C7 | O1 | 122.7° | 120.0° |
| C7 | N1 | H12 | 120.0° | 119.9° |
| C7 | N1 | H11 | 120.0° | 120.0° |
| C6 | C8 | N | 110.5° | 108.8° |
| C8 | C6 | H1 | 106.8° | 109.5° |
| C6 | C8 | H13 | 109.2° | 109.6° |
| C6 | C8 | H14 | 109.2° | 109.6° |
| N | C8 | H13 | 109.2° | 109.6° |
| N | C8 | H14 | 109.2° | 109.7° |
| C1 | C9 | C10 | 125.1° | 125.2° |
| C1 | C9 | S | 124.2° | 125.2° |
| C9 | C1 | H | 105.8° | 109.5° |
| C9 | C10 | C11 | 112.6° | 114.9° |
| C10 | C9 | S | 110.4° | 109.6° |
| C9 | C10 | H15 | 123.7° | 122.5° |
| C10 | C11 | C12 | 112.4° | 115.0° |
| C11 | C10 | H15 | 123.7° | 122.6° |
| C10 | C11 | H16 | 123.8° | 122.5° |
| C11 | C12 | S | 112.1° | 109.5° |
| C11 | C12 | H17 | 123.9° | 125.2° |
| C12 | C11 | H16 | 123.8° | 122.5° |
| C12 | S | C9 | 92.5° | 91.0° |
| S | C12 | H17 | 123.9° | 125.2° |
| H12 | N1 | H11 | 120.0° | 120.0° |
| H7 | C4 | H8 | 109.5° | 109.4° |
| H9 | C5 | H10 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.5° | 109.6° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H3 | C | H4 | 109.4° | 109.4° |
| H3 | C | H2 | 109.5° | 109.5° |
| H4 | C | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C9 | 131.2° | 120.0° |
| C | C1 | C2 | H | 115.5° | 120.0° |
| C | C1 | C2 | O | 147.4° | 100.4° |
| C | C1 | C2 | N | 33.2° | 79.5° |
| C | C1 | C9 | H | 116.7° | 120.0° |
| C | C1 | C9 | C10 | 90.8° | 120.1° |
| C | C1 | C9 | S | 97.1° | 60.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.1° |
| C1 | C | H4 | H2 | 120.0° | 120.0° |
| C1 | C2 | O | N | 179.4° | 180.0° |
| C1 | C2 | N | C3 | 7.5° | 175.9° |
| C1 | C2 | N | C8 | 170.4° | 4.2° |
| C2 | C1 | C9 | H | 113.3° | 120.0° |
| C2 | C1 | C9 | C10 | 139.2° | 120.0° |
| C2 | C1 | C9 | S | 32.9° | 60.0° |
| C2 | C1 | C | H3 | 180.0° | 176.6° |
| C2 | C1 | C | H4 | 60.0° | 56.7° |
| C2 | C1 | C | H2 | 60.0° | 63.3° |
| O | C2 | N | C3 | 172.0° | 4.1° |
| O | C2 | N | C8 | 10.2° | 175.8° |
| O | C2 | C1 | C9 | 81.4° | 19.6° |
| O | C2 | C1 | H | 31.9° | 139.6° |
| C2 | N | C3 | C8 | 178.0° | 179.9° |
| C2 | N | C3 | C4 | 125.0° | 126.4° |
| C2 | N | C8 | C6 | 119.5° | 126.4° |
| N | C2 | C1 | C9 | 98.1° | 160.5° |
| C2 | N | C8 | H13 | 120.3° | 113.8° |
| C2 | N | C8 | H14 | 0.6° | 6.5° |
| C2 | N | C3 | H5 | 114.7° | 6.6° |
| C2 | N | C3 | H6 | 4.7° | 113.8° |
| N | C2 | C1 | H | 148.6° | 40.5° |
| N | C3 | C4 | H5 | 120.3° | 119.9° |
| N | C3 | C4 | H6 | 120.3° | 119.9° |
| N | C3 | C4 | C5 | 52.5° | 54.6° |
| C3 | N | C8 | C6 | 62.3° | 53.5° |
| N | C3 | C4 | H7 | 172.8° | 65.4° |
| N | C3 | C4 | H8 | 67.7° | 174.6° |
| C3 | N | C8 | H13 | 57.9° | 66.2° |
| C3 | N | C8 | H14 | 177.6° | 173.4° |
| N | C3 | H5 | H6 | 119.1° | 120.4° |
| C3 | C4 | C5 | H7 | 120.2° | 120.0° |
| C3 | C4 | C5 | H8 | 120.2° | 120.0° |
| C3 | C4 | C5 | C6 | 54.0° | 61.3° |
| C4 | C3 | N | C8 | 57.1° | 53.5° |
| C3 | C4 | H7 | H8 | 119.3° | 120.1° |
| C3 | C4 | C5 | H9 | 66.3° | 58.6° |
| C3 | C4 | C5 | H10 | 174.2° | 178.6° |
| C4 | C3 | H5 | H6 | 119.0° | 120.2° |
| C4 | C5 | C6 | H9 | 120.2° | 120.0° |
| C4 | C5 | C6 | H10 | 120.3° | 120.1° |
| C4 | C5 | C6 | C7 | 173.3° | 178.7° |
| C4 | C5 | C6 | C8 | 57.3° | 61.3° |
| C5 | C4 | H7 | H8 | 119.4° | 120.0° |
| C4 | C5 | H9 | H10 | 119.3° | 120.0° |
| C4 | C5 | C6 | H1 | 56.8° | 58.7° |
| C5 | C4 | C3 | H5 | 67.8° | 174.5° |
| C5 | C4 | C3 | H6 | 172.9° | 65.3° |
| C5 | C6 | C7 | C8 | 123.9° | 119.9° |
| C5 | C6 | C7 | H1 | 116.4° | 120.1° |
| C5 | C6 | C7 | N1 | 108.7° | 60.0° |
| C5 | C6 | C7 | O1 | 70.4° | 120.0° |
| C5 | C6 | C8 | H1 | 114.1° | 120.0° |
| C5 | C6 | C8 | N | 61.4° | 54.6° |
| C6 | C5 | C4 | H7 | 174.2° | 58.7° |
| C6 | C5 | C4 | H8 | 66.2° | 178.7° |
| C6 | C5 | H9 | H10 | 119.2° | 120.0° |
| C5 | C6 | C8 | H13 | 58.8° | 65.2° |
| C5 | C6 | C8 | H14 | 178.5° | 174.6° |
| C6 | C7 | N1 | O1 | 179.1° | 180.0° |
| C7 | C6 | C8 | H1 | 119.8° | 120.1° |
| C7 | C6 | C8 | N | 172.5° | 174.6° |
| C6 | C7 | N1 | H12 | 179.1° | 0.0° |
| C6 | C7 | N1 | H11 | 0.9° | 179.7° |
| C7 | C6 | C5 | H9 | 66.4° | 61.3° |
| C7 | C6 | C5 | H10 | 53.1° | 58.6° |
| C7 | C6 | C8 | H13 | 67.3° | 54.8° |
| C7 | C6 | C8 | H14 | 52.4° | 65.5° |
| N1 | C7 | C6 | C8 | 127.4° | 179.9° |
| C7 | N1 | H12 | H11 | 180.0° | 179.7° |
| N1 | C7 | C6 | H1 | 7.7° | 60.1° |
| O1 | C7 | C6 | C8 | 53.4° | 0.1° |
| O1 | C7 | N1 | H12 | 0.0° | 180.0° |
| O1 | C7 | N1 | H11 | 180.0° | 0.3° |
| O1 | C7 | C6 | H1 | 173.2° | 119.9° |
| C6 | C8 | N | H13 | 120.1° | 119.8° |
| C6 | C8 | N | H14 | 120.2° | 119.9° |
| C8 | C6 | C5 | H9 | 62.9° | 58.7° |
| C8 | C6 | C5 | H10 | 177.6° | 178.6° |
| C6 | C8 | H13 | H14 | 119.6° | 120.3° |
| N | C8 | C6 | H1 | 52.7° | 65.4° |
| N | C8 | H13 | H14 | 119.5° | 120.4° |
| C8 | N | C3 | H5 | 63.3° | 173.4° |
| C8 | N | C3 | H6 | 177.4° | 66.3° |
| C1 | C9 | C10 | S | 173.0° | 179.9° |
| C1 | C9 | C10 | C11 | 172.0° | 180.0° |
| C1 | C9 | S | C12 | 172.2° | 180.0° |
| C1 | C9 | C10 | H15 | 8.0° | 0.3° |
| C9 | C1 | C | H3 | 52.4° | 56.6° |
| C9 | C1 | C | H4 | 67.5° | 63.3° |
| C9 | C1 | C | H2 | 172.4° | 176.7° |
| C9 | C10 | C11 | H15 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 0.6° | 0.1° |
| C10 | C9 | S | C12 | 1.0° | 0.0° |
| C10 | C9 | C1 | H | 25.9° | 0.0° |
| C9 | C10 | C11 | H16 | 179.3° | 179.7° |
| C10 | C11 | C12 | H16 | 180.0° | 179.8° |
| C10 | C11 | C12 | S | 0.1° | 0.0° |
| C11 | C10 | C9 | S | 1.1° | 0.1° |
| C10 | C11 | C12 | H17 | 179.9° | 180.0° |
| C11 | C12 | S | H17 | 180.0° | 179.9° |
| C11 | C12 | S | C9 | 0.6° | 0.0° |
| C12 | C11 | C10 | H15 | 179.4° | 179.7° |
| S | C12 | C11 | H16 | 179.9° | 179.8° |
| S | C9 | C10 | H15 | 178.9° | 179.7° |
| S | C9 | C1 | H | 146.2° | 180.0° |
| C9 | S | C12 | H17 | 179.4° | 179.9° |
| H7 | C4 | C5 | H9 | 53.9° | 178.6° |
| H7 | C4 | C5 | H10 | 65.6° | 61.4° |
| H7 | C4 | C3 | H5 | 52.5° | 54.5° |
| H7 | C4 | C3 | H6 | 66.9° | 174.7° |
| H8 | C4 | C5 | H9 | 173.5° | 61.4° |
| H8 | C4 | C5 | H10 | 54.0° | 58.6° |
| H8 | C4 | C3 | H5 | 172.0° | 65.5° |
| H8 | C4 | C3 | H6 | 52.7° | 54.7° |
| H9 | C5 | C6 | H1 | 177.0° | 178.6° |
| H10 | C5 | C6 | H1 | 63.4° | 61.4° |
| H1 | C6 | C8 | H13 | 172.9° | 174.8° |
| H1 | C6 | C8 | H14 | 67.4° | 54.6° |
| H15 | C10 | C11 | H16 | 0.7° | 0.1° |
| H | C1 | C | H3 | 64.4° | 63.4° |
| H | C1 | C | H4 | 175.6° | 176.6° |
| H | C1 | C | H2 | 55.6° | 56.6° |
| H3 | C | H4 | H2 | 120.0° | 120.0° |
| H17 | C12 | C11 | H16 | 0.1° | 0.2° |
