IPB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.30Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.49Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.38Å | 1.49Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.38Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.47Å | |
| C2 | C3 | doub | 1.39Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | O | sing | 1.36Å | 1.35Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.50Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 117.8° | 119.9° |
| C5 | C4 | C8 | 121.8° | 120.0° |
| C4 | C5 | C6 | 121.4° | 120.1° |
| C4 | C5 | H5 | 112.5° | 119.9° |
| C3 | C4 | C8 | 120.4° | 120.1° |
| C4 | C3 | C2 | 119.3° | 119.9° |
| C4 | C3 | O | 122.8° | 120.1° |
| C4 | C8 | C9 | 112.7° | 109.5° |
| C4 | C8 | C10 | 112.3° | 109.5° |
| C4 | C8 | H8 | 105.4° | 109.4° |
| C6 | C5 | H5 | 126.2° | 120.0° |
| C5 | C6 | C1 | 120.1° | 120.1° |
| C5 | C6 | H6 | 124.9° | 120.0° |
| C1 | C6 | H6 | 115.0° | 120.0° |
| C6 | C1 | C2 | 117.8° | 120.1° |
| C6 | C1 | C7 | 121.2° | 120.0° |
| C2 | C1 | C7 | 121.0° | 119.9° |
| C1 | C2 | C3 | 123.6° | 119.9° |
| C1 | C2 | H2 | 121.3° | 120.0° |
| C1 | C7 | H73 | 121.2° | 109.4° |
| C1 | C7 | H72 | 108.0° | 109.5° |
| C1 | C7 | H71 | 108.0° | 109.5° |
| C3 | C2 | H2 | 115.1° | 120.1° |
| C2 | C3 | O | 117.9° | 120.0° |
| C3 | O | H | 122.9° | 106.9° |
| C9 | C8 | C10 | 110.0° | 109.5° |
| C9 | C8 | H8 | 108.0° | 109.5° |
| C8 | C9 | H93 | 112.7° | 109.5° |
| C8 | C9 | H92 | 111.0° | 109.5° |
| C8 | C9 | H91 | 111.0° | 109.4° |
| C10 | C8 | H8 | 108.3° | 109.4° |
| C8 | C10 | H103 | 112.4° | 109.5° |
| C8 | C10 | H102 | 111.2° | 109.5° |
| C8 | C10 | H101 | 111.2° | 109.5° |
| H73 | C7 | H72 | 108.1° | 109.4° |
| H73 | C7 | H71 | 108.1° | 109.4° |
| H72 | C7 | H71 | 101.9° | 109.6° |
| H93 | C9 | H92 | 111.1° | 109.5° |
| H93 | C9 | H91 | 111.0° | 109.5° |
| H92 | C9 | H91 | 99.3° | 109.4° |
| H103 | C10 | H102 | 111.1° | 109.4° |
| H103 | C10 | H101 | 111.2° | 109.5° |
| H102 | C10 | H101 | 99.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | C8 | 179.4° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | C3 | C2 | 0.4° | 0.4° |
| C5 | C4 | C3 | O | 179.5° | 180.0° |
| C5 | C4 | C8 | C9 | 46.6° | 60.1° |
| C5 | C4 | C8 | C10 | 78.2° | 60.0° |
| C5 | C4 | C8 | H8 | 164.1° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | C5 | H5 | 179.8° | 179.8° |
| C4 | C3 | C2 | C1 | 0.4° | 0.4° |
| C4 | C3 | C2 | O | 179.1° | 179.6° |
| C4 | C3 | C2 | H2 | 179.6° | 179.8° |
| C3 | C4 | C8 | C9 | 134.0° | 119.7° |
| C3 | C4 | C8 | C10 | 101.1° | 120.2° |
| C3 | C4 | C8 | H8 | 16.6° | 0.3° |
| C4 | C3 | O | H | 180.0° | 90.4° |
| C8 | C4 | C5 | C6 | 179.5° | 180.0° |
| C8 | C4 | C5 | H5 | 0.5° | 0.1° |
| C8 | C4 | C3 | C2 | 179.8° | 179.8° |
| C8 | C4 | C3 | O | 1.1° | 0.2° |
| C4 | C8 | C9 | C10 | 126.1° | 120.1° |
| C4 | C8 | C9 | H8 | 115.9° | 119.9° |
| C4 | C8 | C10 | H8 | 115.9° | 119.9° |
| C4 | C8 | C9 | H93 | 180.0° | 180.0° |
| C4 | C8 | C9 | H92 | 54.7° | 59.9° |
| C4 | C8 | C9 | H91 | 54.8° | 60.0° |
| C4 | C8 | C10 | H103 | 180.0° | 60.0° |
| C4 | C8 | C10 | H102 | 54.7° | 59.9° |
| C4 | C8 | C10 | H101 | 54.7° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | C7 | 179.6° | 180.0° |
| H5 | C5 | C6 | C1 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| C6 | C1 | C2 | C7 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C6 | C1 | C7 | H73 | 180.0° | 90.1° |
| C6 | C1 | C7 | H72 | 54.7° | 150.0° |
| C6 | C1 | C7 | H71 | 54.7° | 29.9° |
| H6 | C6 | C1 | C2 | 179.9° | 179.9° |
| H6 | C6 | C1 | C7 | 0.4° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | O | 179.5° | 180.0° |
| C2 | C1 | C7 | H73 | 0.6° | 90.0° |
| C2 | C1 | C7 | H72 | 124.7° | 30.0° |
| C2 | C1 | C7 | H71 | 125.8° | 150.1° |
| C7 | C1 | C2 | C3 | 179.3° | 179.8° |
| C7 | C1 | C2 | H2 | 0.7° | 0.0° |
| C1 | C7 | H73 | H72 | 125.2° | 120.0° |
| C1 | C7 | H73 | H71 | 125.2° | 120.0° |
| C1 | C7 | H72 | H71 | 113.6° | 120.1° |
| C2 | C3 | O | H | 0.9° | 90.0° |
| H2 | C2 | C3 | O | 0.5° | 0.2° |
| C9 | C8 | C10 | H8 | 117.7° | 120.0° |
| C8 | C9 | H93 | H92 | 125.3° | 120.0° |
| C8 | C9 | H93 | H91 | 125.2° | 119.9° |
| C8 | C9 | H92 | H91 | 116.9° | 119.9° |
| C9 | C8 | C10 | H103 | 53.7° | 60.0° |
| C9 | C8 | C10 | H102 | 71.6° | 180.0° |
| C9 | C8 | C10 | H101 | 179.0° | 60.0° |
| C10 | C8 | C9 | H93 | 53.8° | 60.0° |
| C10 | C8 | C9 | H92 | 179.1° | 180.0° |
| C10 | C8 | C9 | H91 | 71.4° | 60.0° |
| C8 | C10 | H103 | H102 | 125.3° | 120.0° |
| C8 | C10 | H103 | H101 | 125.3° | 120.0° |
| C8 | C10 | H102 | H101 | 117.0° | 120.0° |
| H8 | C8 | C9 | H93 | 64.1° | 60.0° |
| H8 | C8 | C9 | H92 | 61.2° | 60.1° |
| H8 | C8 | C9 | H91 | 170.7° | 180.0° |
| H8 | C8 | C10 | H103 | 64.1° | 180.0° |
| H8 | C8 | C10 | H102 | 170.7° | 60.0° |
| H8 | C8 | C10 | H101 | 61.2° | 60.0° |
| H73 | C7 | H72 | H71 | 113.7° | 120.0° |
| H93 | C9 | H92 | H91 | 116.9° | 120.1° |
| H103 | C10 | H102 | H101 | 117.0° | 120.0° |
