A1IBE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C5 | N6 | sing | 1.47Å | 1.47Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| F16 | C15 | sing | 1.35Å | 1.35Å | |
| N6 | S7 | sing | 1.66Å | 1.61Å | |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| O8 | S7 | doub | 1.42Å | 1.43Å | |
| S7 | C10 | sing | 1.76Å | 1.77Å | |
| S7 | O9 | doub | 1.42Å | 1.43Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H24 | sing | 1.09Å | 1.10Å | |
| C5 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H27 | sing | 1.08Å | 1.08Å | |
| C12 | H28 | sing | 1.08Å | 1.08Å | |
| C13 | H29 | sing | 1.08Å | 1.08Å | |
| C14 | H30 | sing | 1.08Å | 1.08Å | |
| N1 | H18 | sing | 1.01Å | 1.00Å | |
| N1 | H19 | sing | 1.01Å | 1.00Å | |
| O4 | H23 | sing | 0.97Å | 0.95Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C3 | C5 | 109.6° | 109.5° |
| O4 | C3 | C2 | 108.8° | 109.4° |
| O4 | C3 | H20 | 109.5° | 109.6° |
| C3 | O4 | H23 | 109.5° | 114.0° |
| C5 | C3 | C2 | 112.7° | 109.4° |
| C3 | C5 | N6 | 113.0° | 109.5° |
| C5 | C3 | H20 | 108.0° | 109.5° |
| C3 | C5 | H24 | 108.6° | 109.5° |
| C3 | C5 | H25 | 108.6° | 109.5° |
| C3 | C2 | N1 | 111.7° | 109.5° |
| C3 | C2 | H22 | 108.9° | 109.5° |
| C3 | C2 | H21 | 108.9° | 109.5° |
| C2 | C3 | H20 | 108.1° | 109.5° |
| C5 | N6 | S7 | 119.3° | 120.0° |
| N6 | C5 | H24 | 108.6° | 109.4° |
| N6 | C5 | H25 | 108.6° | 109.5° |
| C5 | N6 | H26 | 107.0° | 120.0° |
| N1 | C2 | H22 | 108.9° | 109.5° |
| N1 | C2 | H21 | 108.9° | 109.5° |
| C2 | N1 | H18 | 109.5° | 111.0° |
| C2 | N1 | H19 | 109.5° | 111.0° |
| F16 | C15 | C14 | 119.8° | 120.0° |
| F16 | C15 | C10 | 118.7° | 120.0° |
| N6 | S7 | O8 | 106.3° | 106.4° |
| N6 | S7 | C10 | 108.7° | 107.3° |
| N6 | S7 | O9 | 106.5° | 106.4° |
| S7 | N6 | H26 | 107.0° | 120.0° |
| C14 | C15 | C10 | 121.5° | 120.0° |
| C15 | C14 | C13 | 119.6° | 120.0° |
| C15 | C14 | H30 | 120.2° | 120.0° |
| C15 | C10 | S7 | 123.9° | 120.0° |
| C15 | C10 | C11 | 118.6° | 120.0° |
| C14 | C13 | C12 | 119.8° | 120.1° |
| C14 | C13 | H29 | 120.1° | 120.0° |
| C13 | C14 | H30 | 120.2° | 120.0° |
| O8 | S7 | C10 | 107.8° | 106.4° |
| O8 | S7 | O9 | 119.5° | 123.1° |
| C10 | S7 | O9 | 107.7° | 106.4° |
| S7 | C10 | C11 | 117.5° | 120.0° |
| C10 | C11 | C12 | 120.5° | 120.0° |
| C10 | C11 | H27 | 119.7° | 120.0° |
| C13 | C12 | C11 | 120.0° | 120.0° |
| C13 | C12 | H28 | 120.0° | 120.0° |
| C12 | C13 | H29 | 120.1° | 120.0° |
| C12 | C11 | H27 | 119.7° | 120.0° |
| C11 | C12 | H28 | 120.0° | 120.0° |
| H22 | C2 | H21 | 109.4° | 109.4° |
| H24 | C5 | H25 | 109.5° | 109.4° |
| H18 | N1 | H19 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C3 | C5 | C2 | 121.3° | 120.0° |
| O4 | C3 | C5 | H20 | 119.3° | 120.1° |
| O4 | C3 | C2 | H20 | 118.8° | 120.1° |
| O4 | C3 | C5 | N6 | 64.1° | 65.1° |
| O4 | C3 | C2 | N1 | 171.9° | 60.0° |
| O4 | C3 | C2 | H22 | 51.6° | 60.0° |
| O4 | C3 | C2 | H21 | 67.7° | 179.9° |
| O4 | C3 | C5 | H24 | 56.4° | 174.9° |
| O4 | C3 | C5 | H25 | 175.4° | 55.0° |
| C5 | C3 | C2 | H20 | 119.4° | 120.0° |
| C3 | C5 | N6 | H24 | 120.5° | 120.0° |
| C3 | C5 | N6 | H25 | 120.5° | 120.1° |
| C5 | C3 | C2 | N1 | 66.2° | 180.0° |
| C3 | C5 | N6 | S7 | 112.5° | 165.0° |
| C5 | C3 | C2 | H22 | 173.4° | 60.0° |
| C5 | C3 | C2 | H21 | 54.1° | 60.0° |
| C3 | C5 | H24 | H25 | 118.4° | 120.1° |
| C5 | C3 | O4 | H23 | 180.0° | 60.0° |
| C3 | C5 | N6 | H26 | 8.9° | 15.0° |
| C2 | C3 | C5 | N6 | 57.2° | 175.0° |
| C3 | C2 | N1 | H22 | 120.4° | 120.0° |
| C3 | C2 | N1 | H21 | 120.4° | 120.0° |
| C3 | C2 | H22 | H21 | 119.0° | 120.0° |
| C2 | C3 | C5 | H24 | 177.7° | 55.0° |
| C2 | C3 | C5 | H25 | 63.3° | 65.0° |
| C3 | C2 | N1 | H18 | 180.0° | 56.1° |
| C3 | C2 | N1 | H19 | 60.0° | 180.0° |
| C2 | C3 | O4 | H23 | 56.3° | 60.0° |
| C5 | N6 | S7 | H26 | 121.4° | 179.9° |
| C5 | N6 | S7 | O8 | 36.7° | 178.5° |
| C5 | N6 | S7 | C10 | 79.1° | 65.0° |
| C5 | N6 | S7 | O9 | 165.1° | 48.6° |
| N6 | C5 | C3 | H20 | 176.6° | 55.0° |
| N6 | C5 | H24 | H25 | 118.4° | 119.9° |
| N1 | C2 | H22 | H21 | 119.0° | 120.0° |
| N1 | C2 | C3 | H20 | 53.1° | 60.0° |
| C2 | N1 | H18 | H19 | 120.0° | 123.9° |
| F16 | C15 | C14 | C10 | 179.9° | 179.9° |
| F16 | C15 | C14 | C13 | 180.0° | 180.0° |
| F16 | C15 | C10 | S7 | 0.1° | 0.2° |
| F16 | C15 | C10 | C11 | 180.0° | 179.9° |
| F16 | C15 | C14 | H30 | 0.0° | 0.0° |
| N6 | S7 | C10 | C15 | 77.5° | 65.2° |
| N6 | S7 | O8 | C10 | 116.4° | 114.2° |
| N6 | S7 | O8 | O9 | 120.3° | 122.9° |
| N6 | S7 | C10 | O9 | 115.0° | 113.5° |
| N6 | S7 | C10 | C11 | 102.6° | 115.0° |
| S7 | N6 | C5 | H24 | 127.0° | 45.0° |
| S7 | N6 | C5 | H25 | 8.0° | 74.9° |
| C15 | C14 | C13 | H30 | 180.0° | 180.0° |
| C14 | C15 | C10 | S7 | 180.0° | 179.8° |
| C14 | C15 | C10 | C11 | 0.1° | 0.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C15 | C14 | C13 | H29 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C10 | S7 | O8 | 37.3° | 178.8° |
| C15 | C10 | S7 | C11 | 179.9° | 179.8° |
| C15 | C10 | S7 | O9 | 167.5° | 48.3° |
| C15 | C10 | C11 | C12 | 0.1° | 0.0° |
| C15 | C10 | C11 | H27 | 180.0° | 179.9° |
| C10 | C15 | C14 | H30 | 180.0° | 180.0° |
| C14 | C13 | C12 | H29 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | H28 | 180.0° | 180.0° |
| O8 | S7 | C10 | O9 | 130.2° | 132.9° |
| O8 | S7 | C10 | C11 | 142.6° | 1.5° |
| O8 | S7 | N6 | H26 | 84.7° | 1.4° |
| S7 | C10 | C11 | C12 | 180.0° | 179.8° |
| S7 | C10 | C11 | H27 | 0.0° | 0.3° |
| C10 | S7 | N6 | H26 | 159.5° | 115.0° |
| O9 | S7 | C10 | C11 | 12.4° | 131.5° |
| O9 | S7 | N6 | H26 | 43.7° | 131.5° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H27 | 180.0° | 179.9° |
| C10 | C11 | C12 | H28 | 180.0° | 179.9° |
| C13 | C12 | C11 | H28 | 180.0° | 179.9° |
| C13 | C12 | C11 | H27 | 180.0° | 179.9° |
| C12 | C13 | C14 | H30 | 180.0° | 179.9° |
| C11 | C12 | C13 | H29 | 180.0° | 180.0° |
| H22 | C2 | C3 | H20 | 67.2° | 180.0° |
| H22 | C2 | N1 | H18 | 59.6° | 63.9° |
| H22 | C2 | N1 | H19 | 179.6° | 60.0° |
| H21 | C2 | C3 | H20 | 173.5° | 60.0° |
| H21 | C2 | N1 | H18 | 59.6° | 176.1° |
| H21 | C2 | N1 | H19 | 60.3° | 60.0° |
| H20 | C3 | C5 | H24 | 62.9° | 65.0° |
| H20 | C3 | C5 | H25 | 56.1° | 175.1° |
| H20 | C3 | O4 | H23 | 61.6° | 180.0° |
| H24 | C5 | N6 | H26 | 111.6° | 135.0° |
| H25 | C5 | N6 | H26 | 129.4° | 105.1° |
| H27 | C11 | C12 | H28 | 0.0° | 0.0° |
| H28 | C12 | C13 | H29 | 0.0° | 0.1° |
| H29 | C13 | C14 | H30 | 0.0° | 0.0° |
