A1B13
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| O | C2 | doub | 1.21Å | 1.22Å | |
| C2 | N | sing | 1.35Å | 1.35Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| 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 | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.44Å | Aromatic |
| C11 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | S | sing | 1.76Å | 1.70Å | Aromatic |
| S | C9 | sing | 1.76Å | 1.72Å | 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 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | 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 | 109.8° | 109.4° |
| C | C1 | C9 | 111.6° | 109.5° |
| C | C1 | H | 108.8° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.4° | 109.5° |
| C1 | C | H4 | 109.5° | 109.4° |
| C1 | C2 | O | 120.6° | 120.0° |
| C1 | C2 | N | 118.0° | 120.0° |
| C2 | C1 | C9 | 108.7° | 109.5° |
| C2 | C1 | H | 108.9° | 109.4° |
| O | C2 | N | 121.3° | 120.0° |
| C2 | N | C3 | 125.9° | 120.6° |
| C2 | N | C8 | 121.4° | 120.6° |
| N | C3 | C4 | 110.2° | 108.7° |
| C3 | N | C8 | 112.7° | 118.7° |
| N | C3 | H6 | 109.3° | 109.6° |
| N | C3 | H5 | 109.3° | 109.7° |
| C3 | C4 | C5 | 110.3° | 109.3° |
| C3 | C4 | H7 | 109.2° | 109.5° |
| C3 | C4 | H8 | 109.3° | 109.6° |
| C4 | C3 | H6 | 109.3° | 109.6° |
| C4 | C3 | H5 | 109.3° | 109.6° |
| C4 | C5 | C6 | 111.7° | 109.6° |
| C5 | C4 | H7 | 109.3° | 109.5° |
| C5 | C4 | H8 | 109.3° | 109.5° |
| C4 | C5 | H9 | 108.9° | 109.4° |
| C4 | C5 | H10 | 108.9° | 109.5° |
| C5 | C6 | C7 | 110.8° | 109.5° |
| C5 | C6 | C8 | 109.5° | 109.3° |
| C6 | C5 | H9 | 108.9° | 109.4° |
| C6 | C5 | H10 | 108.9° | 109.5° |
| C5 | C6 | H1 | 108.2° | 109.5° |
| C6 | C7 | N1 | 115.9° | 120.0° |
| C6 | C7 | O1 | 121.0° | 120.0° |
| C7 | C6 | C8 | 111.7° | 109.5° |
| C7 | C6 | H1 | 108.4° | 109.5° |
| N1 | C7 | O1 | 123.0° | 119.9° |
| C7 | N1 | H12 | 120.0° | 120.0° |
| C7 | N1 | H11 | 120.0° | 120.0° |
| C6 | C8 | N | 110.1° | 108.8° |
| C8 | C6 | H1 | 108.2° | 109.5° |
| C6 | C8 | H13 | 109.3° | 109.6° |
| C6 | C8 | H14 | 109.3° | 109.6° |
| N | C8 | H13 | 109.3° | 109.6° |
| N | C8 | H14 | 109.3° | 109.7° |
| C1 | C9 | C10 | 127.8° | 125.2° |
| C1 | C9 | S | 121.8° | 125.2° |
| C9 | C1 | H | 109.0° | 109.5° |
| C9 | C10 | C11 | 111.2° | 114.9° |
| C10 | C9 | S | 110.4° | 109.6° |
| C9 | C10 | H15 | 124.4° | 122.6° |
| C10 | C11 | C12 | 113.1° | 114.9° |
| C11 | C10 | H15 | 124.4° | 122.5° |
| C10 | C11 | H16 | 123.5° | 122.5° |
| C11 | C12 | S | 112.5° | 109.6° |
| C11 | C12 | H17 | 123.8° | 125.2° |
| C12 | C11 | H16 | 123.4° | 122.5° |
| C12 | S | C9 | 92.8° | 91.0° |
| S | C12 | H17 | 123.8° | 125.2° |
| H12 | N1 | H11 | 120.0° | 120.0° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.6° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H4 | 109.4° | 109.5° |
| H3 | C | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C9 | 122.3° | 120.0° |
| C | C1 | C2 | H | 119.0° | 120.0° |
| C | C1 | C2 | O | 59.2° | 95.1° |
| C | C1 | C2 | N | 119.6° | 85.0° |
| C | C1 | C9 | H | 120.2° | 120.1° |
| C | C1 | C9 | C10 | 1.3° | 120.0° |
| C | C1 | C9 | S | 178.7° | 60.0° |
| C1 | C | H2 | H3 | 120.0° | 120.1° |
| C1 | C | H2 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 119.9° |
| C1 | C2 | O | N | 178.8° | 180.0° |
| C1 | C2 | N | C3 | 0.8° | 5.1° |
| C1 | C2 | N | C8 | 179.5° | 175.0° |
| C2 | C1 | C9 | H | 118.6° | 120.0° |
| C2 | C1 | C9 | C10 | 122.5° | 120.0° |
| C2 | C1 | C9 | S | 57.5° | 60.0° |
| C2 | C1 | C | H2 | 180.0° | 58.9° |
| C2 | C1 | C | H3 | 60.0° | 61.1° |
| C2 | C1 | C | H4 | 60.0° | 178.9° |
| O | C2 | N | C3 | 178.0° | 174.9° |
| O | C2 | N | C8 | 1.7° | 5.0° |
| O | C2 | C1 | C9 | 63.1° | 24.9° |
| O | C2 | C1 | H | 178.2° | 145.0° |
| C2 | N | C3 | C8 | 179.8° | 179.9° |
| C2 | N | C3 | C4 | 120.1° | 126.5° |
| C2 | N | C8 | C6 | 119.7° | 126.4° |
| N | C2 | C1 | C9 | 118.0° | 155.0° |
| C2 | N | C8 | H13 | 120.2° | 113.7° |
| C2 | N | C8 | H14 | 0.4° | 6.6° |
| C2 | N | C3 | H6 | 119.8° | 6.7° |
| C2 | N | C3 | H5 | 0.0° | 113.7° |
| N | C2 | C1 | H | 0.6° | 35.0° |
| N | C3 | C4 | H6 | 120.1° | 119.8° |
| N | C3 | C4 | H5 | 120.1° | 120.0° |
| N | C3 | C4 | C5 | 55.5° | 54.6° |
| C3 | N | C8 | C6 | 60.6° | 53.7° |
| N | C3 | C4 | H7 | 175.6° | 65.3° |
| N | C3 | C4 | H8 | 64.7° | 174.6° |
| C3 | N | C8 | H13 | 59.6° | 66.2° |
| C3 | N | C8 | H14 | 179.4° | 173.5° |
| N | C3 | H6 | H5 | 119.7° | 120.5° |
| C3 | C4 | C5 | H7 | 120.1° | 119.9° |
| C3 | C4 | C5 | H8 | 120.1° | 120.0° |
| C3 | C4 | C5 | C6 | 53.9° | 61.3° |
| C4 | C3 | N | C8 | 60.1° | 53.7° |
| C3 | C4 | H7 | H8 | 119.6° | 120.1° |
| C3 | C4 | C5 | H9 | 66.4° | 58.7° |
| C3 | C4 | C5 | H10 | 174.2° | 178.6° |
| C4 | C3 | H6 | H5 | 119.7° | 120.3° |
| C4 | C5 | C6 | H9 | 120.3° | 120.0° |
| C4 | C5 | C6 | H10 | 120.4° | 120.1° |
| C4 | C5 | C6 | C7 | 177.5° | 178.7° |
| C4 | C5 | C6 | C8 | 53.8° | 61.3° |
| C5 | C4 | H7 | H8 | 119.6° | 120.1° |
| C4 | C5 | H9 | H10 | 119.0° | 119.9° |
| C4 | C5 | C6 | H1 | 63.9° | 58.6° |
| C5 | C4 | C3 | H6 | 64.6° | 174.4° |
| C5 | C4 | C3 | H5 | 175.6° | 65.3° |
| C5 | C6 | C7 | C8 | 122.3° | 119.8° |
| C5 | C6 | C7 | H1 | 118.6° | 120.0° |
| C5 | C6 | C7 | N1 | 116.4° | 60.0° |
| C5 | C6 | C7 | O1 | 63.4° | 120.0° |
| C5 | C6 | C8 | H1 | 117.7° | 119.9° |
| C5 | C6 | C8 | N | 56.1° | 54.6° |
| C6 | C5 | C4 | H7 | 174.0° | 58.6° |
| C6 | C5 | C4 | H8 | 66.2° | 178.6° |
| C6 | C5 | H9 | H10 | 118.9° | 120.0° |
| C5 | C6 | C8 | H13 | 64.0° | 65.2° |
| C5 | C6 | C8 | H14 | 176.2° | 174.5° |
| C6 | C7 | N1 | O1 | 179.8° | 180.0° |
| C7 | C6 | C8 | H1 | 119.2° | 120.1° |
| C7 | C6 | C8 | N | 179.2° | 174.6° |
| C6 | C7 | N1 | H12 | 179.8° | 0.0° |
| C6 | C7 | N1 | H11 | 0.2° | 179.7° |
| C7 | C6 | C5 | H9 | 57.1° | 61.3° |
| C7 | C6 | C5 | H10 | 62.2° | 58.6° |
| C7 | C6 | C8 | H13 | 59.1° | 54.8° |
| C7 | C6 | C8 | H14 | 60.7° | 65.5° |
| N1 | C7 | C6 | C8 | 121.2° | 179.8° |
| C7 | N1 | H12 | H11 | 180.0° | 179.6° |
| N1 | C7 | C6 | H1 | 2.1° | 60.1° |
| O1 | C7 | C6 | C8 | 58.9° | 0.2° |
| O1 | C7 | N1 | H12 | 0.0° | 180.0° |
| O1 | C7 | N1 | H11 | 180.0° | 0.3° |
| O1 | C7 | C6 | H1 | 178.0° | 119.9° |
| C6 | C8 | N | H13 | 120.1° | 119.8° |
| C6 | C8 | N | H14 | 120.1° | 119.9° |
| C8 | C6 | C5 | H9 | 66.5° | 58.7° |
| C8 | C6 | C5 | H10 | 174.2° | 178.6° |
| C6 | C8 | H13 | H14 | 119.7° | 120.3° |
| N | C8 | C6 | H1 | 61.6° | 65.3° |
| N | C8 | H13 | H14 | 119.7° | 120.4° |
| C8 | N | C3 | H6 | 60.0° | 173.4° |
| C8 | N | C3 | H5 | 179.8° | 66.2° |
| C1 | C9 | C10 | S | 180.0° | 180.0° |
| C1 | C9 | C10 | C11 | 179.9° | 180.0° |
| C1 | C9 | S | C12 | 179.9° | 180.0° |
| C1 | C9 | C10 | H15 | 0.1° | 0.3° |
| C9 | C1 | C | H2 | 59.4° | 178.9° |
| C9 | C1 | C | H3 | 179.5° | 58.9° |
| C9 | C1 | C | H4 | 60.5° | 61.1° |
| C9 | C10 | C11 | H15 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | S | C12 | 0.1° | 0.0° |
| C10 | C9 | C1 | H | 118.9° | 0.1° |
| C9 | C10 | C11 | H16 | 179.9° | 179.7° |
| C10 | C11 | C12 | H16 | 180.0° | 179.8° |
| C10 | C11 | C12 | S | 0.1° | 0.0° |
| C11 | C10 | C9 | S | 0.1° | 0.0° |
| C10 | C11 | C12 | H17 | 180.0° | 180.0° |
| C11 | C12 | S | H17 | 180.0° | 180.0° |
| C11 | C12 | S | C9 | 0.0° | 0.0° |
| C12 | C11 | C10 | H15 | 179.9° | 179.7° |
| S | C12 | C11 | H16 | 179.9° | 179.7° |
| S | C9 | C10 | H15 | 179.9° | 179.7° |
| S | C9 | C1 | H | 61.1° | 179.9° |
| C9 | S | C12 | H17 | 180.0° | 180.0° |
| H7 | C4 | C5 | H9 | 53.7° | 178.6° |
| H7 | C4 | C5 | H10 | 65.7° | 61.5° |
| H7 | C4 | C3 | H6 | 55.5° | 54.4° |
| H7 | C4 | C3 | H5 | 64.3° | 174.7° |
| H8 | C4 | C5 | H9 | 173.4° | 61.4° |
| H8 | C4 | C5 | H10 | 54.1° | 58.5° |
| H8 | C4 | C3 | H6 | 175.3° | 65.6° |
| H8 | C4 | C3 | H5 | 55.4° | 54.7° |
| H9 | C5 | C6 | H1 | 175.8° | 178.6° |
| H10 | C5 | C6 | H1 | 56.5° | 61.5° |
| H1 | C6 | C8 | H13 | 178.3° | 174.9° |
| H1 | C6 | C8 | H14 | 58.4° | 54.7° |
| H15 | C10 | C11 | H16 | 0.1° | 0.0° |
| H | C1 | C | H2 | 60.9° | 61.0° |
| H | C1 | C | H3 | 59.1° | 178.9° |
| H | C1 | C | H4 | 179.1° | 59.0° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H17 | C12 | C11 | H16 | 0.0° | 0.2° |
