A1IBC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N4 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C7 | C6 | sing | 1.53Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.49Å | |
| N4 | S2 | sing | 1.66Å | 1.61Å | |
| C6 | C8 | sing | 1.53Å | 1.50Å | |
| O3 | S2 | doub | 1.42Å | 1.43Å | |
| S2 | O1 | doub | 1.42Å | 1.43Å | |
| S2 | C9 | sing | 1.76Å | 1.76Å | |
| C9 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.08Å | 1.08Å | |
| C11 | H24 | sing | 1.08Å | 1.08Å | |
| C12 | H25 | sing | 1.08Å | 1.08Å | |
| C13 | H26 | sing | 1.08Å | 1.08Å | |
| C14 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C5 | C6 | 112.7° | 109.5° |
| C5 | N4 | S2 | 120.6° | 120.0° |
| C5 | N4 | H15 | 106.6° | 120.0° |
| N4 | C5 | H16 | 108.7° | 109.5° |
| N4 | C5 | H17 | 108.6° | 109.5° |
| C5 | C6 | C7 | 118.9° | 117.5° |
| C5 | C6 | C8 | 119.1° | 117.5° |
| C6 | C5 | H16 | 108.6° | 109.5° |
| C6 | C5 | H17 | 108.7° | 109.4° |
| C5 | C6 | H18 | 115.8° | 115.5° |
| C6 | C7 | C8 | 60.1° | 60.0° |
| C7 | C6 | C8 | 59.7° | 60.0° |
| C7 | C6 | H18 | 115.8° | 117.5° |
| C6 | C7 | H20 | 120.0° | 117.5° |
| C6 | C7 | H19 | 120.0° | 117.5° |
| C7 | C8 | C6 | 60.1° | 60.0° |
| C8 | C7 | H20 | 120.0° | 117.5° |
| C8 | C7 | H19 | 120.0° | 117.5° |
| C7 | C8 | H22 | 120.0° | 117.5° |
| C7 | C8 | H21 | 120.0° | 117.5° |
| N4 | S2 | O3 | 106.2° | 106.4° |
| N4 | S2 | O1 | 107.0° | 106.4° |
| N4 | S2 | C9 | 108.4° | 107.2° |
| S2 | N4 | H15 | 106.6° | 120.0° |
| C8 | C6 | H18 | 115.8° | 117.5° |
| C6 | C8 | H22 | 120.0° | 117.5° |
| C6 | C8 | H21 | 120.0° | 117.5° |
| O3 | S2 | O1 | 119.6° | 123.1° |
| O3 | S2 | C9 | 108.0° | 106.4° |
| O1 | S2 | C9 | 107.2° | 106.4° |
| S2 | C9 | C14 | 120.0° | 120.0° |
| S2 | C9 | C10 | 119.8° | 120.0° |
| C14 | C9 | C10 | 120.2° | 120.0° |
| C9 | C14 | C13 | 119.8° | 119.9° |
| C9 | C14 | H27 | 120.1° | 120.0° |
| C9 | C10 | C11 | 119.9° | 119.9° |
| C9 | C10 | H23 | 120.0° | 120.0° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C14 | C13 | H26 | 120.1° | 120.0° |
| C13 | C14 | H27 | 120.0° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C11 | C10 | H23 | 120.1° | 120.1° |
| C10 | C11 | H24 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.0° |
| C13 | C12 | H25 | 119.9° | 120.0° |
| C12 | C13 | H26 | 120.1° | 120.0° |
| C12 | C11 | H24 | 120.0° | 120.0° |
| C11 | C12 | H25 | 119.9° | 120.0° |
| H16 | C5 | H17 | 109.5° | 109.5° |
| H20 | C7 | H19 | 109.5° | 115.6° |
| H22 | C8 | H21 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C5 | C6 | H16 | 120.5° | 120.0° |
| N4 | C5 | C6 | H17 | 120.5° | 120.0° |
| N4 | C5 | C6 | C7 | 173.3° | 116.3° |
| C5 | N4 | S2 | H15 | 121.5° | 179.8° |
| N4 | C5 | C6 | C8 | 117.3° | 175.0° |
| C5 | N4 | S2 | O3 | 21.5° | 48.8° |
| C5 | N4 | S2 | O1 | 150.3° | 178.3° |
| C5 | N4 | S2 | C9 | 94.3° | 64.7° |
| N4 | C5 | H16 | H17 | 118.5° | 120.1° |
| N4 | C5 | C6 | H18 | 28.1° | 29.3° |
| C5 | C6 | C7 | C8 | 108.7° | 107.5° |
| C5 | C6 | C7 | H18 | 145.1° | 144.9° |
| C6 | C5 | N4 | S2 | 64.0° | 165.0° |
| C5 | C6 | C8 | H18 | 145.5° | 145.0° |
| C6 | C5 | N4 | H15 | 57.6° | 15.2° |
| C6 | C5 | H16 | H17 | 118.5° | 120.0° |
| C5 | C6 | C7 | H20 | 0.8° | 0.0° |
| C5 | C6 | C7 | H19 | 141.8° | 145.0° |
| C5 | C6 | C8 | H22 | 1.1° | 145.0° |
| C5 | C6 | C8 | H21 | 142.1° | 0.1° |
| C6 | C7 | C8 | H20 | 109.5° | 107.5° |
| C6 | C7 | C8 | H19 | 109.5° | 107.5° |
| C7 | C6 | C8 | H18 | 106.1° | 107.5° |
| C7 | C6 | C5 | H16 | 66.3° | 123.7° |
| C7 | C6 | C5 | H17 | 52.8° | 3.7° |
| C6 | C7 | H20 | H19 | 144.7° | 145.7° |
| C6 | C7 | C8 | H22 | 109.5° | 107.5° |
| C6 | C7 | C8 | H21 | 109.5° | 107.5° |
| C8 | C7 | H20 | H19 | 144.7° | 145.7° |
| C7 | C8 | H22 | H21 | 144.6° | 145.7° |
| N4 | S2 | O3 | O1 | 121.0° | 123.0° |
| N4 | S2 | O3 | C9 | 116.1° | 114.1° |
| N4 | S2 | O1 | C9 | 116.1° | 114.1° |
| N4 | S2 | C9 | C14 | 41.1° | 90.0° |
| N4 | S2 | C9 | C10 | 139.0° | 90.5° |
| S2 | N4 | C5 | H16 | 56.5° | 75.0° |
| S2 | N4 | C5 | H17 | 175.5° | 45.0° |
| C8 | C6 | C5 | H16 | 3.2° | 55.0° |
| C8 | C6 | C5 | H17 | 122.2° | 65.0° |
| C6 | C8 | H22 | H21 | 144.6° | 145.6° |
| O3 | S2 | O1 | C9 | 123.3° | 122.9° |
| O3 | S2 | C9 | C14 | 155.7° | 156.4° |
| O3 | S2 | C9 | C10 | 24.3° | 23.0° |
| O3 | S2 | N4 | H15 | 143.0° | 131.4° |
| O1 | S2 | C9 | C14 | 74.1° | 23.6° |
| O1 | S2 | C9 | C10 | 105.8° | 155.9° |
| O1 | S2 | N4 | H15 | 88.1° | 1.5° |
| S2 | C9 | C14 | C10 | 180.0° | 179.5° |
| S2 | C9 | C14 | C13 | 180.0° | 180.0° |
| S2 | C9 | C10 | C11 | 180.0° | 180.0° |
| C9 | S2 | N4 | H15 | 27.2° | 115.0° |
| S2 | C9 | C10 | H23 | 0.0° | 0.2° |
| S2 | C9 | C14 | H27 | 0.0° | 0.3° |
| C9 | C14 | C13 | H27 | 180.0° | 179.7° |
| C14 | C9 | C10 | C11 | 0.1° | 0.5° |
| C9 | C14 | C13 | C12 | 0.0° | 0.3° |
| C14 | C9 | C10 | H23 | 180.0° | 179.7° |
| C9 | C14 | C13 | H26 | 180.0° | 179.7° |
| C10 | C9 | C14 | C13 | 0.1° | 0.6° |
| C9 | C10 | C11 | H23 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C9 | C10 | C11 | H24 | 179.9° | 179.8° |
| C10 | C9 | C14 | H27 | 179.9° | 179.7° |
| C14 | C13 | C12 | H26 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | H25 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H24 | 180.0° | 180.0° |
| C10 | C11 | C12 | H25 | 180.0° | 180.0° |
| C13 | C12 | C11 | H25 | 180.0° | 179.9° |
| C13 | C12 | C11 | H24 | 179.9° | 180.0° |
| C12 | C13 | C14 | H27 | 179.9° | 180.0° |
| C12 | C11 | C10 | H23 | 180.0° | 180.0° |
| C11 | C12 | C13 | H26 | 180.0° | 179.9° |
| H15 | N4 | C5 | H16 | 178.0° | 104.7° |
| H15 | N4 | C5 | H17 | 62.9° | 135.2° |
| H16 | C5 | C6 | H18 | 148.6° | 90.7° |
| H17 | C5 | C6 | H18 | 92.3° | 149.3° |
| H18 | C6 | C7 | H20 | 144.4° | 145.0° |
| H18 | C6 | C7 | H19 | 3.3° | 0.1° |
| H18 | C6 | C8 | H22 | 144.3° | 0.0° |
| H18 | C6 | C8 | H21 | 3.4° | 145.0° |
| H20 | C7 | C8 | H22 | 0.0° | 145.1° |
| H20 | C7 | C8 | H21 | 141.0° | 0.0° |
| H19 | C7 | C8 | H22 | 141.0° | 0.0° |
| H19 | C7 | C8 | H21 | 0.0° | 145.1° |
| H23 | C10 | C11 | H24 | 0.0° | 0.0° |
| H24 | C11 | C12 | H25 | 0.0° | 0.0° |
| H25 | C12 | C13 | H26 | 0.0° | 0.0° |
| H26 | C13 | C14 | H27 | 0.1° | 0.0° |
