A1IBG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | F16 | sing | 1.35Å | 1.35Å | |
| C10 | S7 | sing | 1.76Å | 1.78Å | |
| S7 | O8 | doub | 1.42Å | 1.43Å | |
| S7 | O9 | doub | 1.42Å | 1.43Å | |
| S7 | N6 | sing | 1.66Å | 1.61Å | |
| N6 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | O4 | sing | 1.43Å | 1.42Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H27 | 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 | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| O4 | H23 | sing | 0.97Å | 0.95Å | |
| C5 | H25 | sing | 1.09Å | 1.10Å | |
| C5 | H24 | sing | 1.09Å | 1.10Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å | |
| C12 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C13 | C12 | C11 | 120.0° | 120.1° |
| C12 | C13 | H29 | 120.1° | 120.0° |
| C13 | C12 | H28 | 120.0° | 120.0° |
| C13 | C14 | C15 | 119.5° | 120.0° |
| C14 | C13 | H29 | 120.1° | 120.0° |
| C13 | C14 | H30 | 120.3° | 120.0° |
| C12 | C11 | C10 | 120.1° | 120.0° |
| C12 | C11 | H27 | 119.9° | 120.0° |
| C11 | C12 | H28 | 120.0° | 120.0° |
| C14 | C15 | C10 | 121.8° | 120.0° |
| C14 | C15 | F16 | 119.6° | 120.0° |
| C15 | C14 | H30 | 120.3° | 120.0° |
| C11 | C10 | C15 | 118.8° | 120.0° |
| C11 | C10 | S7 | 118.8° | 120.0° |
| C10 | C11 | H27 | 119.9° | 120.0° |
| C10 | C15 | F16 | 118.6° | 120.0° |
| C15 | C10 | S7 | 122.3° | 120.1° |
| C10 | S7 | O8 | 108.7° | 106.3° |
| C10 | S7 | O9 | 107.4° | 106.4° |
| C10 | S7 | N6 | 107.0° | 107.2° |
| O8 | S7 | O9 | 119.2° | 123.2° |
| O8 | S7 | N6 | 106.8° | 106.4° |
| O9 | S7 | N6 | 107.2° | 106.4° |
| S7 | N6 | C5 | 121.1° | 120.0° |
| S7 | N6 | H26 | 106.5° | 120.0° |
| N6 | C5 | C3 | 112.3° | 109.5° |
| N6 | C5 | H25 | 108.8° | 109.5° |
| N6 | C5 | H24 | 108.8° | 109.4° |
| C5 | N6 | H26 | 106.5° | 120.0° |
| C5 | C3 | C2 | 111.1° | 109.5° |
| C5 | C3 | O4 | 109.8° | 109.5° |
| C5 | C3 | H20 | 108.2° | 109.5° |
| C3 | C5 | H25 | 108.8° | 109.5° |
| C3 | C5 | H24 | 108.8° | 109.5° |
| C2 | C3 | O4 | 110.0° | 109.5° |
| C3 | C2 | N1 | 111.9° | 109.5° |
| C2 | C3 | H20 | 108.2° | 109.5° |
| C3 | C2 | H22 | 108.9° | 109.5° |
| C3 | C2 | H21 | 108.9° | 109.5° |
| O4 | C3 | H20 | 109.6° | 109.4° |
| C3 | O4 | H23 | 109.5° | 114.0° |
| C2 | N1 | H18 | 109.5° | 111.0° |
| C2 | N1 | H19 | 109.5° | 111.0° |
| N1 | C2 | H22 | 108.8° | 109.4° |
| N1 | C2 | H21 | 108.8° | 109.4° |
| H18 | N1 | H19 | 109.5° | 111.0° |
| H22 | C2 | H21 | 109.5° | 109.4° |
| H25 | C5 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H29 | 180.0° | 179.7° |
| C13 | C12 | C11 | H28 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | C12 | C11 | C10 | 0.0° | 0.1° |
| C13 | C12 | C11 | H27 | 180.0° | 180.0° |
| C12 | C13 | C14 | H30 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.3° |
| C13 | C14 | C15 | H30 | 180.0° | 179.7° |
| C13 | C14 | C15 | C10 | 0.1° | 0.0° |
| C13 | C14 | C15 | F16 | 180.0° | 180.0° |
| C14 | C13 | C12 | H28 | 180.0° | 179.7° |
| C12 | C11 | C10 | H27 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 0.0° | 0.2° |
| C12 | C11 | C10 | S7 | 180.0° | 179.9° |
| C11 | C12 | C13 | H29 | 180.0° | 179.9° |
| C14 | C15 | C10 | C11 | 0.1° | 0.3° |
| C14 | C15 | C10 | F16 | 180.0° | 180.0° |
| C14 | C15 | C10 | S7 | 180.0° | 180.0° |
| C15 | C14 | C13 | H29 | 180.0° | 180.0° |
| C11 | C10 | C15 | S7 | 179.9° | 179.7° |
| C11 | C10 | C15 | F16 | 180.0° | 179.8° |
| C11 | C10 | S7 | O8 | 3.8° | 131.5° |
| C11 | C10 | S7 | O9 | 134.0° | 1.5° |
| C11 | C10 | S7 | N6 | 111.2° | 115.0° |
| C10 | C11 | C12 | H28 | 180.0° | 180.0° |
| C15 | C10 | S7 | O8 | 176.2° | 48.8° |
| C15 | C10 | S7 | O9 | 46.0° | 178.3° |
| C15 | C10 | S7 | N6 | 68.7° | 64.7° |
| C15 | C10 | C11 | H27 | 179.9° | 179.7° |
| C10 | C15 | C14 | H30 | 180.0° | 179.7° |
| F16 | C15 | C10 | S7 | 0.1° | 0.1° |
| F16 | C15 | C14 | H30 | 0.0° | 0.2° |
| C10 | S7 | O8 | O9 | 123.4° | 122.9° |
| C10 | S7 | O8 | N6 | 115.1° | 114.1° |
| C10 | S7 | O9 | N6 | 114.7° | 114.1° |
| C10 | S7 | N6 | C5 | 72.3° | 65.0° |
| S7 | C10 | C11 | H27 | 0.0° | 0.0° |
| C10 | S7 | N6 | H26 | 166.1° | 115.1° |
| O8 | S7 | O9 | N6 | 121.3° | 123.0° |
| O8 | S7 | N6 | C5 | 44.0° | 48.4° |
| O8 | S7 | N6 | H26 | 77.6° | 131.4° |
| O9 | S7 | N6 | C5 | 172.8° | 178.6° |
| O9 | S7 | N6 | H26 | 51.2° | 1.5° |
| S7 | N6 | C5 | H26 | 121.6° | 179.9° |
| S7 | N6 | C5 | C3 | 131.7° | 165.0° |
| S7 | N6 | C5 | H25 | 107.9° | 44.9° |
| S7 | N6 | C5 | H24 | 11.3° | 75.0° |
| N6 | C5 | C3 | H25 | 120.4° | 120.1° |
| N6 | C5 | C3 | H24 | 120.4° | 120.0° |
| N6 | C5 | C3 | C2 | 57.5° | 180.0° |
| N6 | C5 | C3 | O4 | 64.4° | 60.0° |
| N6 | C5 | C3 | H20 | 176.1° | 59.9° |
| N6 | C5 | H25 | H24 | 118.7° | 119.9° |
| C5 | C3 | C2 | O4 | 121.8° | 120.0° |
| C5 | C3 | C2 | H20 | 118.6° | 120.1° |
| C5 | C3 | O4 | H20 | 118.7° | 120.0° |
| C5 | C3 | C2 | N1 | 157.0° | 175.0° |
| C5 | C3 | C2 | H22 | 82.7° | 55.0° |
| C5 | C3 | C2 | H21 | 36.6° | 65.0° |
| C5 | C3 | O4 | H23 | 180.0° | 60.0° |
| C3 | C5 | H25 | H24 | 118.7° | 120.0° |
| C3 | C5 | N6 | H26 | 10.1° | 14.9° |
| C2 | C3 | O4 | H20 | 118.8° | 120.0° |
| C3 | C2 | N1 | H22 | 120.4° | 120.0° |
| C3 | C2 | N1 | H21 | 120.4° | 120.0° |
| C3 | C2 | N1 | H18 | 180.0° | 56.0° |
| C3 | C2 | N1 | H19 | 60.0° | 180.0° |
| C3 | C2 | H22 | H21 | 118.9° | 120.0° |
| C2 | C3 | O4 | H23 | 57.4° | 60.0° |
| C2 | C3 | C5 | H25 | 178.0° | 60.0° |
| C2 | C3 | C5 | H24 | 62.9° | 60.0° |
| O4 | C3 | C2 | N1 | 35.2° | 65.0° |
| O4 | C3 | C2 | H22 | 155.5° | 175.0° |
| O4 | C3 | C2 | H21 | 85.2° | 55.0° |
| O4 | C3 | C5 | H25 | 56.1° | 60.0° |
| O4 | C3 | C5 | H24 | 175.2° | 180.0° |
| N1 | C2 | C3 | H20 | 84.4° | 55.0° |
| C2 | N1 | H18 | H19 | 120.0° | 123.9° |
| N1 | C2 | H22 | H21 | 118.9° | 119.9° |
| H20 | C3 | C2 | H22 | 35.9° | 65.0° |
| H20 | C3 | C2 | H21 | 155.2° | 175.0° |
| H20 | C3 | O4 | H23 | 61.3° | 180.0° |
| H20 | C3 | C5 | H25 | 63.5° | 180.0° |
| H20 | C3 | C5 | H24 | 55.7° | 60.0° |
| H27 | C11 | C12 | H28 | 0.0° | 0.1° |
| H29 | C13 | C14 | H30 | 0.0° | 0.3° |
| H29 | C13 | C12 | H28 | 0.0° | 0.0° |
| H18 | N1 | C2 | H22 | 59.6° | 64.0° |
| H18 | N1 | C2 | H21 | 59.7° | 176.1° |
| H19 | N1 | C2 | H22 | 179.6° | 59.9° |
| H19 | N1 | C2 | H21 | 60.4° | 60.0° |
| H25 | C5 | N6 | H26 | 130.5° | 135.0° |
| H24 | C5 | N6 | H26 | 110.3° | 105.1° |
