A1BSX
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 | 1.50Å | 1.51Å | |
| O1 | C4 | doub | 1.21Å | 1.23Å | |
| C4 | N1 | sing | 1.33Å | 1.36Å | |
| N1 | C5 | sing | 1.46Å | 1.46Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.74Å | |
| C9 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | N2 | sing | 1.34Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| N3 | C11 | doub | 1.32Å | 1.36Å | Aromatic |
| C11 | C9 | sing | 1.47Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | N1 | sing | 1.46Å | 1.47Å | |
| C1 | C13 | sing | 1.53Å | 1.54Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| 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 | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.8° | 120.0° |
| N | C | C1 | 116.1° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H3 | 120.0° | 119.9° |
| O | C | C1 | 121.1° | 120.0° |
| C | C1 | C2 | 111.1° | 109.6° |
| C | C1 | C13 | 113.4° | 109.7° |
| C | C1 | H | 107.9° | 109.7° |
| C1 | C2 | C3 | 111.6° | 108.6° |
| C2 | C1 | C13 | 108.7° | 108.7° |
| C1 | C2 | H5 | 108.9° | 109.5° |
| C1 | C2 | H4 | 108.9° | 109.8° |
| C2 | C1 | H | 107.7° | 109.6° |
| C2 | C3 | C4 | 114.8° | 109.9° |
| C2 | C3 | H7 | 108.1° | 109.4° |
| C2 | C3 | H6 | 108.1° | 109.3° |
| C3 | C2 | H5 | 108.9° | 109.7° |
| C3 | C2 | H4 | 109.0° | 109.7° |
| C3 | C4 | O1 | 119.9° | 118.2° |
| C3 | C4 | N1 | 117.5° | 123.5° |
| C4 | C3 | H7 | 108.1° | 109.4° |
| C4 | C3 | H6 | 108.1° | 109.4° |
| O1 | C4 | N1 | 122.6° | 118.2° |
| C4 | N1 | C5 | 119.1° | 118.0° |
| C4 | N1 | C13 | 127.5° | 124.1° |
| N1 | C5 | C6 | 115.0° | 109.5° |
| C5 | N1 | C13 | 113.2° | 118.0° |
| N1 | C5 | H8 | 108.1° | 109.5° |
| N1 | C5 | H9 | 108.1° | 109.5° |
| C5 | C6 | C7 | 121.2° | 119.1° |
| C5 | C6 | C12 | 119.5° | 119.1° |
| C6 | C5 | H8 | 108.0° | 109.4° |
| C6 | C5 | H9 | 108.1° | 109.5° |
| C6 | C7 | C8 | 120.4° | 121.7° |
| C7 | C6 | C12 | 119.2° | 121.8° |
| C6 | C7 | H10 | 119.8° | 119.1° |
| C7 | C8 | CL | 118.5° | 120.3° |
| C7 | C8 | C9 | 121.9° | 119.5° |
| C8 | C7 | H10 | 119.8° | 119.1° |
| CL | C8 | C9 | 119.6° | 120.3° |
| C8 | C9 | C10 | 137.9° | 134.8° |
| C8 | C9 | C11 | 117.5° | 118.8° |
| C9 | C10 | N2 | 105.2° | 107.9° |
| C10 | C9 | C11 | 104.6° | 106.4° |
| C9 | C10 | H11 | 127.4° | 126.1° |
| C10 | N2 | N3 | 115.4° | 110.0° |
| N2 | C10 | H11 | 127.4° | 126.1° |
| C10 | N2 | H1 | 122.3° | 125.0° |
| N2 | N3 | C11 | 103.5° | 108.9° |
| N3 | N2 | H1 | 122.3° | 125.0° |
| N3 | C11 | C9 | 111.3° | 106.8° |
| N3 | C11 | C12 | 128.2° | 134.6° |
| C9 | C11 | C12 | 120.5° | 118.6° |
| C11 | C12 | C6 | 120.4° | 119.6° |
| C11 | C12 | H12 | 119.8° | 120.2° |
| C6 | C12 | H12 | 119.8° | 120.2° |
| N1 | C13 | C1 | 112.0° | 110.5° |
| N1 | C13 | H14 | 108.8° | 109.3° |
| N1 | C13 | H13 | 108.8° | 109.3° |
| C1 | C13 | H14 | 108.8° | 109.3° |
| C1 | C13 | H13 | 108.8° | 109.1° |
| C13 | C1 | H | 107.7° | 109.4° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H14 | C13 | H13 | 109.5° | 109.3° |
| H7 | C3 | H6 | 109.5° | 109.4° |
| H5 | C2 | H4 | 109.5° | 109.7° |
| H2 | N | H3 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 178.6° | 179.9° |
| N | C | C1 | C2 | 96.3° | 59.9° |
| N | C | C1 | C13 | 140.9° | 179.2° |
| N | C | C1 | H | 21.7° | 60.5° |
| C | N | H2 | H3 | 180.0° | 179.9° |
| O | C | C1 | C2 | 82.4° | 120.0° |
| O | C | C1 | C13 | 40.4° | 0.7° |
| O | C | C1 | H | 159.7° | 119.6° |
| O | C | N | H2 | 0.0° | 180.0° |
| O | C | N | H3 | 180.0° | 0.1° |
| C | C1 | C2 | C13 | 125.5° | 120.0° |
| C | C1 | C2 | H | 118.1° | 120.5° |
| C | C1 | C2 | C3 | 174.8° | 172.7° |
| C | C1 | C13 | N1 | 170.9° | 170.6° |
| C | C1 | C13 | H | 119.4° | 120.4° |
| C | C1 | C13 | H14 | 68.7° | 69.0° |
| C | C1 | C13 | H13 | 50.6° | 50.4° |
| C | C1 | C2 | H5 | 54.5° | 67.6° |
| C | C1 | C2 | H4 | 64.8° | 52.8° |
| C1 | C | N | H2 | 178.6° | 0.1° |
| C1 | C | N | H3 | 1.4° | 180.0° |
| C1 | C2 | C3 | H5 | 120.3° | 119.6° |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 45.2° | 48.7° |
| C2 | C1 | C13 | N1 | 46.8° | 50.8° |
| C2 | C1 | C13 | H | 116.5° | 119.7° |
| C2 | C1 | C13 | H14 | 167.2° | 171.1° |
| C2 | C1 | C13 | H13 | 73.6° | 69.5° |
| C1 | C2 | C3 | H7 | 75.6° | 168.8° |
| C1 | C2 | C3 | H6 | 166.0° | 71.3° |
| C1 | C2 | H5 | H4 | 119.0° | 120.5° |
| C2 | C3 | C4 | H7 | 120.8° | 120.1° |
| C2 | C3 | C4 | H6 | 120.8° | 120.0° |
| C2 | C3 | C4 | O1 | 160.4° | 162.4° |
| C2 | C3 | C4 | N1 | 17.5° | 17.6° |
| C3 | C2 | C1 | C13 | 59.7° | 67.3° |
| C2 | C3 | H7 | H6 | 117.6° | 119.8° |
| C3 | C2 | H5 | H4 | 119.1° | 120.5° |
| C3 | C2 | C1 | H | 56.8° | 52.2° |
| C3 | C4 | O1 | N1 | 177.8° | 180.0° |
| C3 | C4 | N1 | C5 | 179.7° | 177.7° |
| C3 | C4 | N1 | C13 | 6.2° | 2.5° |
| C4 | C3 | H7 | H6 | 117.6° | 119.8° |
| C4 | C3 | C2 | H5 | 165.5° | 70.9° |
| C4 | C3 | C2 | H4 | 75.1° | 168.7° |
| O1 | C4 | N1 | C5 | 2.4° | 2.2° |
| O1 | C4 | N1 | C13 | 171.7° | 177.5° |
| O1 | C4 | C3 | H7 | 78.9° | 42.3° |
| O1 | C4 | C3 | H6 | 39.6° | 77.5° |
| C4 | N1 | C5 | C13 | 174.9° | 179.8° |
| C4 | N1 | C5 | C6 | 93.0° | 90.0° |
| C4 | N1 | C13 | C1 | 21.9° | 19.3° |
| C4 | N1 | C5 | H8 | 27.8° | 150.0° |
| C4 | N1 | C5 | H9 | 146.2° | 30.0° |
| C4 | N1 | C13 | H14 | 142.2° | 139.7° |
| C4 | N1 | C13 | H13 | 98.5° | 100.8° |
| N1 | C4 | C3 | H7 | 103.3° | 137.7° |
| N1 | C4 | C3 | H6 | 138.3° | 102.5° |
| N1 | C5 | C6 | H8 | 120.8° | 120.0° |
| N1 | C5 | C6 | H9 | 120.8° | 120.0° |
| N1 | C5 | C6 | C7 | 2.9° | 90.0° |
| N1 | C5 | C6 | C12 | 179.4° | 90.0° |
| C5 | N1 | C13 | C1 | 163.7° | 160.9° |
| N1 | C5 | H8 | H9 | 117.5° | 120.1° |
| C5 | N1 | C13 | H14 | 43.4° | 40.6° |
| C5 | N1 | C13 | H13 | 75.9° | 79.0° |
| C5 | C6 | C7 | C12 | 176.6° | 180.0° |
| C5 | C6 | C7 | C8 | 174.4° | 180.0° |
| C5 | C6 | C12 | C11 | 174.6° | 180.0° |
| C6 | C5 | N1 | C13 | 92.1° | 89.7° |
| C6 | C5 | H8 | H9 | 117.5° | 120.0° |
| C5 | C6 | C7 | H10 | 5.6° | 0.0° |
| C5 | C6 | C12 | H12 | 5.4° | 0.0° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C6 | C7 | C8 | CL | 178.3° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | C12 | C11 | 2.0° | 0.0° |
| C7 | C6 | C5 | H8 | 117.9° | 30.0° |
| C7 | C6 | C5 | H9 | 123.7° | 150.0° |
| C7 | C6 | C12 | H12 | 178.0° | 180.0° |
| C7 | C8 | CL | C9 | 178.4° | 179.9° |
| C7 | C8 | C9 | C10 | 178.6° | 180.0° |
| C7 | C8 | C9 | C11 | 2.3° | 0.0° |
| C8 | C7 | C6 | C12 | 2.2° | 0.0° |
| CL | C8 | C9 | C10 | 3.1° | 0.1° |
| CL | C8 | C9 | C11 | 176.0° | 179.9° |
| CL | C8 | C7 | H10 | 1.7° | 0.0° |
| C8 | C9 | C10 | C11 | 179.2° | 180.0° |
| C8 | C9 | C10 | N2 | 178.3° | 180.0° |
| C8 | C9 | C11 | N3 | 178.2° | 180.0° |
| C8 | C9 | C11 | C12 | 2.4° | 0.0° |
| C9 | C8 | C7 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | H11 | 1.7° | 0.0° |
| C9 | C10 | N2 | H11 | 180.0° | 180.0° |
| C9 | C10 | N2 | N3 | 0.4° | 0.0° |
| C10 | C9 | C11 | N3 | 1.2° | 0.0° |
| C10 | C9 | C11 | C12 | 178.2° | 180.0° |
| C9 | C10 | N2 | H1 | 179.6° | 179.9° |
| C10 | N2 | N3 | H1 | 180.0° | 179.9° |
| C10 | N2 | N3 | C11 | 0.4° | 0.0° |
| N2 | C10 | C9 | C11 | 0.9° | 0.0° |
| N2 | N3 | C11 | C9 | 1.0° | 0.0° |
| N2 | N3 | C11 | C12 | 178.4° | 180.0° |
| N3 | N2 | C10 | H11 | 179.6° | 180.0° |
| N3 | C11 | C9 | C12 | 179.4° | 179.9° |
| N3 | C11 | C12 | C6 | 179.6° | 180.0° |
| C11 | N3 | N2 | H1 | 179.7° | 180.0° |
| N3 | C11 | C12 | H12 | 0.4° | 0.1° |
| C9 | C11 | C12 | C6 | 0.2° | 0.0° |
| C11 | C9 | C10 | H11 | 179.1° | 180.0° |
| C9 | C11 | C12 | H12 | 179.7° | 180.0° |
| C11 | C12 | C6 | H12 | 180.0° | 180.0° |
| C12 | C6 | C5 | H8 | 58.6° | 150.0° |
| C12 | C6 | C5 | H9 | 59.8° | 30.0° |
| C12 | C6 | C7 | H10 | 177.8° | 180.0° |
| N1 | C13 | C1 | H14 | 120.4° | 120.3° |
| N1 | C13 | C1 | H13 | 120.4° | 120.2° |
| C13 | N1 | C5 | H8 | 147.1° | 30.2° |
| C13 | N1 | C5 | H9 | 28.7° | 150.3° |
| N1 | C13 | H14 | H13 | 118.8° | 119.6° |
| N1 | C13 | C1 | H | 69.7° | 68.9° |
| C1 | C13 | H14 | H13 | 118.8° | 119.3° |
| C13 | C1 | C2 | H5 | 180.0° | 52.3° |
| C13 | C1 | C2 | H4 | 60.7° | 172.8° |
| H11 | C10 | N2 | H1 | 0.4° | 0.0° |
| H14 | C13 | C1 | H | 50.7° | 51.4° |
| H13 | C13 | C1 | H | 170.0° | 170.8° |
| H7 | C3 | C2 | H5 | 44.7° | 49.3° |
| H7 | C3 | C2 | H4 | 164.1° | 71.2° |
| H6 | C3 | C2 | H5 | 73.7° | 169.1° |
| H6 | C3 | C2 | H4 | 45.6° | 48.6° |
| H5 | C2 | C1 | H | 63.5° | 171.9° |
| H4 | C2 | C1 | H | 177.1° | 67.7° |
