HIB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.48Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | I1 | sing | 2.09Å | 2.10Å | |
| C2 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.38Å | |
| C3 | C4 | doub | 1.39Å | 1.50Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | sing | 1.40Å | 1.35Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | doub | 1.40Å | 1.49Å | Aromatic |
| C5 | C7 | sing | 1.47Å | 1.50Å | |
| C6 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | O7 | doub | 1.21Å | 1.22Å | |
| C7 | O8 | sing | 1.35Å | 1.78Å | |
| C8 | H81 | sing | 1.09Å | 1.09Å | |
| C8 | H82 | sing | 1.09Å | 1.09Å | |
| C8 | H83 | sing | 1.09Å | 1.09Å | |
| C9 | O3 | sing | 1.43Å | 1.42Å | |
| C9 | H91 | sing | 1.09Å | 1.09Å | |
| C9 | H92 | sing | 1.09Å | 1.09Å | |
| C9 | H93 | sing | 1.09Å | 1.09Å | |
| CX | O4 | sing | 1.43Å | 1.42Å | |
| CX | HX1 | sing | 1.09Å | 1.09Å | |
| CX | HX2 | sing | 1.09Å | 1.09Å | |
| CX | HX3 | sing | 1.09Å | 1.09Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.3° |
| C2 | C1 | I1 | 116.9° | 119.9° |
| C1 | C2 | C3 | 120.3° | 120.3° |
| C1 | C2 | O2 | 114.7° | 119.9° |
| C6 | C1 | I1 | 122.6° | 119.8° |
| C1 | C6 | C5 | 119.2° | 120.0° |
| C1 | C6 | C8 | 123.3° | 120.0° |
| C3 | C2 | O2 | 125.0° | 119.9° |
| C2 | C3 | C4 | 119.6° | 119.9° |
| C2 | C3 | O3 | 120.4° | 120.0° |
| C2 | O2 | HO2 | 114.7° | 106.8° |
| C4 | C3 | O3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.7° | 119.7° |
| C3 | C4 | O4 | 125.0° | 120.1° |
| C3 | O3 | C9 | 113.7° | 106.9° |
| C5 | C4 | O4 | 115.4° | 120.1° |
| C4 | C5 | C6 | 120.6° | 119.8° |
| C4 | C5 | C7 | 119.4° | 120.1° |
| C4 | O4 | CX | 119.6° | 106.8° |
| C6 | C5 | C7 | 120.0° | 120.1° |
| C5 | C6 | C8 | 117.4° | 120.0° |
| C5 | C7 | O7 | 116.6° | 120.0° |
| C5 | C7 | O8 | 120.5° | 120.0° |
| C6 | C8 | H81 | 110.3° | 109.5° |
| C6 | C8 | H82 | 110.8° | 109.5° |
| C6 | C8 | H83 | 113.7° | 109.4° |
| O7 | C7 | O8 | 122.9° | 120.0° |
| C7 | O8 | HO8 | 120.5° | 120.0° |
| H81 | C8 | H82 | 108.1° | 109.4° |
| H81 | C8 | H83 | 106.9° | 109.4° |
| H82 | C8 | H83 | 106.8° | 109.5° |
| O3 | C9 | H91 | 111.6° | 109.5° |
| O3 | C9 | H92 | 110.9° | 109.5° |
| O3 | C9 | H93 | 110.3° | 109.4° |
| H91 | C9 | H92 | 108.4° | 109.5° |
| H91 | C9 | H93 | 107.4° | 109.5° |
| H92 | C9 | H93 | 108.1° | 109.5° |
| O4 | CX | HX1 | 111.5° | 109.5° |
| O4 | CX | HX2 | 109.6° | 109.5° |
| O4 | CX | HX3 | 110.7° | 109.5° |
| HX1 | CX | HX2 | 107.3° | 109.4° |
| HX1 | CX | HX3 | 110.3° | 109.4° |
| HX2 | CX | HX3 | 107.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | I1 | 180.0° | 180.0° |
| C1 | C2 | C3 | O2 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.2° |
| C1 | C2 | C3 | O3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | C8 | 180.0° | 180.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | O2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.3° |
| C1 | C6 | C5 | C8 | 179.9° | 180.0° |
| C1 | C6 | C5 | C7 | 180.0° | 180.0° |
| C1 | C6 | C8 | H81 | 115.7° | 90.0° |
| C1 | C6 | C8 | H82 | 124.6° | 150.0° |
| C1 | C6 | C8 | H83 | 4.3° | 29.9° |
| I1 | C1 | C2 | C3 | 180.0° | 179.9° |
| I1 | C1 | C2 | O2 | 0.2° | 0.0° |
| I1 | C1 | C6 | C5 | 179.9° | 179.9° |
| I1 | C1 | C6 | C8 | 0.0° | 0.0° |
| C2 | C3 | C4 | O3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| C2 | C3 | C4 | O4 | 180.0° | 180.0° |
| C2 | C3 | O3 | C9 | 73.7° | 89.9° |
| C3 | C2 | O2 | HO2 | 0.2° | 89.9° |
| O2 | C2 | C3 | C4 | 179.7° | 179.7° |
| O2 | C2 | C3 | O3 | 0.2° | 0.0° |
| C3 | C4 | C5 | O4 | 180.0° | 179.5° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C3 | C4 | C5 | C7 | 180.0° | 179.8° |
| C4 | C3 | O3 | C9 | 106.2° | 90.3° |
| C3 | C4 | O4 | CX | 25.0° | 90.5° |
| O3 | C3 | C4 | C5 | 179.9° | 179.8° |
| O3 | C3 | C4 | O4 | 0.1° | 0.3° |
| C3 | O3 | C9 | H91 | 51.6° | 180.0° |
| C3 | O3 | C9 | H92 | 69.4° | 60.0° |
| C3 | O3 | C9 | H93 | 170.9° | 60.0° |
| C4 | C5 | C6 | C7 | 179.9° | 179.7° |
| C4 | C5 | C6 | C8 | 180.0° | 179.7° |
| C4 | C5 | C7 | O7 | 86.7° | 89.7° |
| C4 | C5 | C7 | O8 | 96.6° | 90.3° |
| C5 | C4 | O4 | CX | 155.0° | 90.0° |
| O4 | C4 | C5 | C6 | 179.9° | 180.0° |
| O4 | C4 | C5 | C7 | 0.0° | 0.3° |
| C4 | O4 | CX | HX1 | 75.9° | 180.0° |
| C4 | O4 | CX | HX2 | 165.4° | 60.0° |
| C4 | O4 | CX | HX3 | 47.3° | 60.0° |
| C6 | C5 | C7 | O7 | 93.4° | 90.0° |
| C6 | C5 | C7 | O8 | 83.3° | 90.0° |
| C5 | C6 | C8 | H81 | 64.3° | 90.0° |
| C5 | C6 | C8 | H82 | 55.3° | 30.0° |
| C5 | C6 | C8 | H83 | 175.7° | 150.1° |
| C7 | C5 | C6 | C8 | 0.1° | 0.0° |
| C5 | C7 | O7 | O8 | 176.7° | 180.0° |
| C5 | C7 | O8 | HO8 | 180.0° | 180.0° |
| C6 | C8 | H81 | H82 | 121.3° | 120.0° |
| C6 | C8 | H81 | H83 | 124.1° | 119.9° |
| C6 | C8 | H82 | H83 | 124.4° | 120.0° |
| O7 | C7 | O8 | HO8 | 3.4° | 0.0° |
| H81 | C8 | H82 | H83 | 114.7° | 120.0° |
| O3 | C9 | H91 | H92 | 122.4° | 120.0° |
| O3 | C9 | H91 | H93 | 121.0° | 119.9° |
| O3 | C9 | H92 | H93 | 121.1° | 119.9° |
| H91 | C9 | H92 | H93 | 116.1° | 120.1° |
| O4 | CX | HX1 | HX2 | 120.1° | 120.0° |
| O4 | CX | HX1 | HX3 | 123.4° | 120.0° |
| O4 | CX | HX2 | HX3 | 120.2° | 120.0° |
| HX1 | CX | HX2 | HX3 | 118.5° | 119.9° |
