A1B17
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.54Å | |
| C6 | S | sing | 1.83Å | 1.83Å | |
| S | C7 | sing | 1.83Å | 1.79Å | |
| C7 | C8 | sing | 1.52Å | 1.50Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | N2 | sing | 1.31Å | 1.35Å | Aromatic |
| N2 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | C12 | sing | 1.37Å | 1.40Å | Aromatic |
| C12 | C6 | sing | 1.52Å | 1.50Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C13 | sing | 1.53Å | 1.53Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.9° | 120.0° |
| N | C | C1 | 115.8° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.3° | 120.0° |
| C | C1 | C2 | 111.8° | 109.5° |
| C | C1 | C13 | 110.6° | 109.8° |
| C | C1 | H | 108.4° | 109.5° |
| C1 | C2 | C3 | 111.0° | 109.7° |
| C2 | C1 | C13 | 109.6° | 109.2° |
| C1 | C2 | H5 | 109.1° | 109.2° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| C2 | C1 | H | 108.2° | 109.5° |
| C2 | C3 | C4 | 110.5° | 109.3° |
| C2 | C3 | H7 | 109.2° | 109.5° |
| C2 | C3 | H6 | 109.2° | 109.5° |
| C3 | C2 | H5 | 109.1° | 109.5° |
| C3 | C2 | H4 | 109.1° | 109.4° |
| C3 | C4 | N1 | 111.6° | 108.8° |
| C3 | C4 | H9 | 108.9° | 109.6° |
| C3 | C4 | H8 | 108.9° | 109.7° |
| C4 | C3 | H7 | 109.2° | 109.5° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | N1 | C5 | 125.2° | 120.6° |
| C4 | N1 | C13 | 113.9° | 118.7° |
| N1 | C4 | H9 | 108.9° | 109.6° |
| N1 | C4 | H8 | 109.0° | 109.6° |
| N1 | C5 | O1 | 121.5° | 120.0° |
| N1 | C5 | C6 | 119.1° | 120.0° |
| C5 | N1 | C13 | 120.6° | 120.6° |
| O1 | C5 | C6 | 119.3° | 120.0° |
| C5 | C6 | S | 110.4° | 110.6° |
| C5 | C6 | C12 | 111.9° | 110.6° |
| C5 | C6 | H1 | 110.3° | 110.5° |
| C6 | S | C7 | 91.7° | 94.5° |
| S | C6 | C12 | 106.3° | 103.6° |
| S | C6 | H1 | 107.0° | 110.6° |
| S | C7 | C8 | 106.2° | 103.5° |
| S | C7 | H10 | 110.3° | 110.6° |
| S | C7 | H11 | 110.3° | 110.8° |
| C7 | C8 | C9 | 127.1° | 125.4° |
| C7 | C8 | C12 | 115.2° | 115.7° |
| C8 | C7 | H10 | 110.3° | 110.6° |
| C8 | C7 | H11 | 110.3° | 110.6° |
| C8 | C9 | C10 | 119.3° | 119.4° |
| C9 | C8 | C12 | 117.6° | 118.8° |
| C8 | C9 | H12 | 120.4° | 120.3° |
| C9 | C10 | C11 | 118.6° | 118.7° |
| C9 | C10 | H13 | 120.7° | 120.6° |
| C10 | C9 | H12 | 120.4° | 120.2° |
| C10 | C11 | N2 | 123.8° | 120.4° |
| C11 | C10 | H13 | 120.7° | 120.7° |
| C10 | C11 | H14 | 118.1° | 119.8° |
| C11 | N2 | C12 | 116.1° | 123.1° |
| N2 | C11 | H14 | 118.1° | 119.8° |
| N2 | C12 | C8 | 124.6° | 119.7° |
| N2 | C12 | C6 | 123.5° | 124.8° |
| C8 | C12 | C6 | 111.9° | 115.5° |
| C12 | C6 | H1 | 110.8° | 110.8° |
| N1 | C13 | C1 | 108.4° | 108.8° |
| N1 | C13 | H16 | 109.7° | 109.6° |
| N1 | C13 | H15 | 109.7° | 109.6° |
| C1 | C13 | H16 | 109.8° | 109.6° |
| C1 | C13 | H15 | 109.7° | 109.7° |
| C13 | C1 | H | 108.2° | 109.3° |
| H9 | C4 | H8 | 109.5° | 109.6° |
| H10 | C7 | H11 | 109.4° | 110.5° |
| H16 | C13 | H15 | 109.5° | 109.6° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H3 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 178.5° | 180.0° |
| N | C | C1 | C2 | 110.0° | 60.0° |
| N | C | C1 | C13 | 127.6° | 179.9° |
| N | C | C1 | H | 9.1° | 60.1° |
| C | N | H3 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 71.4° | 120.0° |
| O | C | C1 | C13 | 50.9° | 0.1° |
| O | C | C1 | H | 169.4° | 119.9° |
| O | C | N | H3 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C13 | 122.9° | 120.2° |
| C | C1 | C2 | H | 119.3° | 120.1° |
| C | C1 | C2 | C3 | 179.9° | 178.6° |
| C | C1 | C13 | N1 | 177.1° | 174.6° |
| C | C1 | C13 | H | 118.6° | 120.1° |
| C | C1 | C13 | H16 | 57.2° | 65.7° |
| C | C1 | C13 | H15 | 63.1° | 54.8° |
| C | C1 | C2 | H5 | 59.9° | 61.4° |
| C | C1 | C2 | H4 | 59.7° | 58.5° |
| C1 | C | N | H3 | 178.5° | 0.0° |
| C1 | C | N | H2 | 1.5° | 180.0° |
| C1 | C2 | C3 | H5 | 120.2° | 119.8° |
| C1 | C2 | C3 | H4 | 120.2° | 120.2° |
| C1 | C2 | C3 | C4 | 52.5° | 61.1° |
| C2 | C1 | C13 | N1 | 59.3° | 54.5° |
| C2 | C1 | C13 | H | 117.7° | 119.8° |
| C2 | C1 | C13 | H16 | 179.1° | 174.3° |
| C2 | C1 | C13 | H15 | 60.5° | 65.3° |
| C1 | C2 | C3 | H7 | 67.7° | 178.9° |
| C1 | C2 | C3 | H6 | 172.7° | 58.8° |
| C1 | C2 | H5 | H4 | 119.3° | 119.9° |
| C2 | C3 | C4 | H7 | 120.1° | 119.9° |
| C2 | C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | N1 | 51.5° | 54.7° |
| C3 | C2 | C1 | C13 | 57.0° | 61.1° |
| C2 | C3 | C4 | H9 | 171.8° | 65.1° |
| C2 | C3 | C4 | H8 | 68.8° | 174.5° |
| C2 | C3 | H7 | H6 | 119.5° | 120.2° |
| C3 | C2 | H5 | H4 | 119.3° | 120.0° |
| C3 | C2 | C1 | H | 60.8° | 58.6° |
| C3 | C4 | N1 | H9 | 120.3° | 119.8° |
| C3 | C4 | N1 | H8 | 120.3° | 119.9° |
| C3 | C4 | N1 | C5 | 117.1° | 126.4° |
| C3 | C4 | N1 | C13 | 57.3° | 53.9° |
| C3 | C4 | H9 | H8 | 119.0° | 120.4° |
| C4 | C3 | H7 | H6 | 119.5° | 120.0° |
| C4 | C3 | C2 | H5 | 172.7° | 58.7° |
| C4 | C3 | C2 | H4 | 67.8° | 178.6° |
| C4 | N1 | C5 | C13 | 174.0° | 179.7° |
| C4 | N1 | C5 | O1 | 176.1° | 180.0° |
| C4 | N1 | C5 | C6 | 3.7° | 0.0° |
| C4 | N1 | C13 | C1 | 60.7° | 53.9° |
| N1 | C4 | H9 | H8 | 119.0° | 120.3° |
| C4 | N1 | C13 | H16 | 179.5° | 173.6° |
| C4 | N1 | C13 | H15 | 59.1° | 66.0° |
| N1 | C4 | C3 | H7 | 68.6° | 174.6° |
| N1 | C4 | C3 | H6 | 171.7° | 65.3° |
| N1 | C5 | O1 | C6 | 179.8° | 180.0° |
| N1 | C5 | C6 | S | 78.2° | 91.4° |
| N1 | C5 | C6 | C12 | 163.6° | 154.4° |
| C5 | N1 | C13 | C1 | 114.0° | 126.4° |
| C5 | N1 | C4 | H9 | 3.2° | 113.8° |
| C5 | N1 | C4 | H8 | 122.6° | 6.5° |
| N1 | C5 | C6 | H1 | 39.8° | 31.4° |
| C5 | N1 | C13 | H16 | 5.9° | 6.6° |
| C5 | N1 | C13 | H15 | 126.2° | 113.7° |
| O1 | C5 | C6 | S | 102.0° | 88.6° |
| O1 | C5 | C6 | C12 | 16.2° | 25.6° |
| O1 | C5 | N1 | C13 | 9.9° | 0.3° |
| O1 | C5 | C6 | H1 | 140.0° | 148.6° |
| C5 | C6 | S | C12 | 121.6° | 118.5° |
| C5 | C6 | S | H1 | 120.0° | 122.8° |
| C5 | C6 | S | C7 | 95.2° | 142.1° |
| C5 | C6 | C12 | N2 | 81.6° | 43.9° |
| C5 | C6 | C12 | C8 | 100.8° | 136.0° |
| C5 | C6 | C12 | H1 | 123.5° | 122.9° |
| C6 | C5 | N1 | C13 | 170.3° | 179.7° |
| C6 | S | C7 | C8 | 25.6° | 23.6° |
| S | C6 | C12 | N2 | 157.8° | 162.4° |
| S | C6 | C12 | C8 | 19.8° | 17.5° |
| S | C6 | C12 | H1 | 115.9° | 118.6° |
| C6 | S | C7 | H10 | 93.9° | 94.9° |
| C6 | S | C7 | H11 | 145.1° | 142.2° |
| S | C7 | C8 | H10 | 119.5° | 118.5° |
| S | C7 | C8 | H11 | 119.5° | 118.7° |
| S | C7 | C8 | C9 | 158.1° | 162.5° |
| S | C7 | C8 | C12 | 19.1° | 17.5° |
| C7 | S | C6 | C12 | 26.3° | 23.6° |
| C7 | S | C6 | H1 | 144.7° | 95.1° |
| S | C7 | H10 | H11 | 121.5° | 123.1° |
| C7 | C8 | C9 | C12 | 177.1° | 180.0° |
| C7 | C8 | C9 | C10 | 175.5° | 180.0° |
| C7 | C8 | C12 | N2 | 176.7° | 179.9° |
| C7 | C8 | C12 | C6 | 0.8° | 0.0° |
| C8 | C7 | H10 | H11 | 121.5° | 122.8° |
| C7 | C8 | C9 | H12 | 4.5° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.1° | 0.0° |
| C9 | C8 | C12 | N2 | 0.7° | 0.1° |
| C9 | C8 | C12 | C6 | 178.2° | 180.0° |
| C9 | C8 | C7 | H10 | 82.4° | 79.0° |
| C9 | C8 | C7 | H11 | 38.6° | 43.8° |
| C8 | C9 | C10 | H13 | 178.9° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 180.0° |
| C9 | C10 | C11 | N2 | 0.3° | 0.1° |
| C10 | C9 | C8 | C12 | 1.6° | 0.1° |
| C9 | C10 | C11 | H14 | 179.6° | 180.0° |
| C10 | C11 | N2 | H14 | 180.0° | 179.9° |
| C10 | C11 | N2 | C12 | 1.2° | 0.1° |
| C11 | C10 | C9 | H12 | 178.9° | 179.9° |
| C11 | N2 | C12 | C8 | 0.7° | 0.1° |
| C11 | N2 | C12 | C6 | 176.5° | 179.9° |
| N2 | C11 | C10 | H13 | 179.6° | 180.0° |
| N2 | C12 | C8 | C6 | 177.5° | 180.0° |
| N2 | C12 | C6 | H1 | 41.9° | 79.0° |
| C12 | N2 | C11 | H14 | 178.7° | 180.0° |
| C8 | C12 | C6 | H1 | 135.6° | 101.0° |
| C12 | C8 | C7 | H10 | 100.4° | 101.0° |
| C12 | C8 | C7 | H11 | 138.6° | 136.2° |
| C12 | C8 | C9 | H12 | 178.4° | 179.9° |
| N1 | C13 | C1 | H16 | 119.8° | 119.7° |
| N1 | C13 | C1 | H15 | 119.8° | 119.8° |
| C13 | N1 | C4 | H9 | 177.6° | 65.9° |
| C13 | N1 | C4 | H8 | 63.0° | 173.8° |
| N1 | C13 | H16 | H15 | 120.5° | 120.3° |
| N1 | C13 | C1 | H | 58.4° | 65.3° |
| C1 | C13 | H16 | H15 | 120.5° | 120.5° |
| C13 | C1 | C2 | H5 | 177.2° | 58.9° |
| C13 | C1 | C2 | H4 | 63.2° | 178.7° |
| H9 | C4 | C3 | H7 | 51.7° | 54.8° |
| H9 | C4 | C3 | H6 | 68.0° | 174.9° |
| H8 | C4 | C3 | H7 | 171.0° | 65.6° |
| H8 | C4 | C3 | H6 | 51.3° | 54.5° |
| H13 | C10 | C11 | H14 | 0.4° | 0.1° |
| H13 | C10 | C9 | H12 | 1.1° | 0.0° |
| H16 | C13 | C1 | H | 61.4° | 54.5° |
| H15 | C13 | C1 | H | 178.3° | 174.9° |
| H7 | C3 | C2 | H5 | 52.6° | 61.2° |
| H7 | C3 | C2 | H4 | 172.1° | 58.7° |
| H6 | C3 | C2 | H5 | 67.1° | 178.6° |
| H6 | C3 | C2 | H4 | 52.4° | 61.4° |
| H5 | C2 | C1 | H | 59.4° | 178.6° |
| H4 | C2 | C1 | H | 179.0° | 61.6° |
