BDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | C3 | sing | 1.34Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.51Å | 1.53Å | |
| C1 | N2 | sing | 1.35Å | 1.23Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.56Å | |
| C6 | HC61 | sing | 1.09Å | 1.11Å | |
| C6 | HC62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C7 | HC71 | sing | 1.09Å | 1.12Å | |
| C7 | HC72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | HC81 | sing | 1.09Å | 1.11Å | |
| C8 | HC82 | sing | 1.09Å | 1.12Å | |
| C9 | HC91 | sing | 1.09Å | 1.12Å | |
| C9 | HC92 | sing | 1.09Å | 1.12Å | |
| C9 | HC93 | sing | 1.09Å | 1.11Å | |
| N2 | C2 | sing | 1.36Å | 1.43Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C2 | C4 | sing | 1.47Å | 1.49Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | N5 | sing | 1.35Å | 1.40Å | Aromatic |
| C4 | O3 | doub | 1.22Å | 1.23Å | |
| N5 | N4 | sing | 1.40Å | 1.50Å | Aromatic |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| N4 | C5 | sing | 1.35Å | 1.41Å | Aromatic |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C5 | O1 | doub | 1.22Å | 1.27Å | |
| C5 | C3 | sing | 1.48Å | 1.56Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C3 | 107.9° | 109.4° |
| N1 | C1 | C6 | 122.4° | 125.2° |
| N1 | C1 | N2 | 112.2° | 109.7° |
| N1 | C3 | C2 | 104.1° | 107.3° |
| N1 | C3 | C5 | 134.8° | 134.2° |
| C6 | C1 | N2 | 125.4° | 125.2° |
| C1 | C6 | C7 | 117.2° | 109.5° |
| C1 | C6 | HC61 | 109.5° | 109.5° |
| C1 | C6 | HC62 | 109.5° | 109.5° |
| C1 | N2 | C2 | 112.4° | 107.3° |
| C1 | N2 | HN2 | 117.4° | 126.3° |
| C7 | C6 | HC61 | 109.4° | 109.4° |
| C7 | C6 | HC62 | 109.4° | 109.5° |
| C6 | C7 | C8 | 109.2° | 109.6° |
| C6 | C7 | HC71 | 112.3° | 109.4° |
| C6 | C7 | HC72 | 112.3° | 109.5° |
| HC61 | C6 | HC62 | 100.7° | 109.4° |
| C8 | C7 | HC71 | 112.3° | 109.4° |
| C8 | C7 | HC72 | 112.3° | 109.5° |
| C7 | C8 | C9 | 113.0° | 109.6° |
| C7 | C8 | HC81 | 110.9° | 109.4° |
| C7 | C8 | HC82 | 110.9° | 109.5° |
| HC71 | C7 | HC72 | 98.1° | 109.4° |
| C9 | C8 | HC81 | 110.9° | 109.4° |
| C9 | C8 | HC82 | 110.9° | 109.5° |
| C8 | C9 | HC91 | 113.0° | 109.5° |
| C8 | C9 | HC92 | 110.9° | 109.5° |
| C8 | C9 | HC93 | 110.9° | 109.4° |
| HC81 | C8 | HC82 | 99.4° | 109.4° |
| HC91 | C9 | HC92 | 110.8° | 109.5° |
| HC91 | C9 | HC93 | 111.0° | 109.5° |
| HC92 | C9 | HC93 | 99.4° | 109.5° |
| C2 | N2 | HN2 | 130.2° | 126.4° |
| N2 | C2 | C4 | 134.0° | 134.6° |
| N2 | C2 | C3 | 103.4° | 106.4° |
| C4 | C2 | C3 | 122.6° | 119.0° |
| C2 | C4 | N5 | 115.7° | 119.7° |
| C2 | C4 | O3 | 120.3° | 120.1° |
| C2 | C3 | C5 | 121.1° | 118.5° |
| N5 | C4 | O3 | 124.0° | 120.1° |
| C4 | N5 | N4 | 123.2° | 121.6° |
| C4 | N5 | HN5 | 114.7° | 119.2° |
| N4 | N5 | HN5 | 122.1° | 119.2° |
| N5 | N4 | C5 | 123.3° | 121.6° |
| N5 | N4 | HN4 | 121.8° | 119.2° |
| C5 | N4 | HN4 | 114.9° | 119.2° |
| N4 | C5 | O1 | 124.0° | 120.2° |
| N4 | C5 | C3 | 114.1° | 119.6° |
| O1 | C5 | C3 | 121.9° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C6 | N2 | 179.9° | 179.7° |
| N1 | C1 | C6 | C7 | 46.2° | 60.3° |
| N1 | C1 | C6 | HC61 | 171.5° | 179.7° |
| N1 | C1 | C6 | HC62 | 79.0° | 59.7° |
| N1 | C1 | N2 | C2 | 0.1° | 0.2° |
| N1 | C1 | N2 | HN2 | 179.9° | 179.8° |
| C1 | N1 | C3 | C2 | 0.0° | 0.4° |
| C1 | N1 | C3 | C5 | 179.9° | 179.9° |
| C3 | N1 | C1 | C6 | 179.8° | 179.8° |
| C3 | N1 | C1 | N2 | 0.1° | 0.4° |
| N1 | C3 | C2 | N2 | 0.1° | 0.3° |
| N1 | C3 | C2 | C4 | 179.9° | 179.8° |
| N1 | C3 | C2 | C5 | 179.9° | 179.8° |
| N1 | C3 | C5 | N4 | 179.8° | 179.6° |
| N1 | C3 | C5 | O1 | 0.1° | 0.3° |
| C1 | C6 | C7 | HC61 | 125.3° | 120.0° |
| C1 | C6 | C7 | HC62 | 125.3° | 120.1° |
| C1 | C6 | HC61 | HC62 | 115.2° | 120.0° |
| C1 | C6 | C7 | C8 | 145.3° | 180.0° |
| C1 | C6 | C7 | HC71 | 89.5° | 60.0° |
| C1 | C6 | C7 | HC72 | 20.0° | 59.9° |
| C6 | C1 | N2 | C2 | 179.8° | 180.0° |
| C6 | C1 | N2 | HN2 | 0.2° | 0.0° |
| N2 | C1 | C6 | C7 | 133.7° | 120.0° |
| N2 | C1 | C6 | HC61 | 8.4° | 0.0° |
| N2 | C1 | C6 | HC62 | 101.1° | 120.0° |
| C1 | N2 | C2 | HN2 | 180.0° | 180.0° |
| C1 | N2 | C2 | C4 | 179.9° | 180.0° |
| C1 | N2 | C2 | C3 | 0.1° | 0.0° |
| C7 | C6 | HC61 | HC62 | 115.1° | 120.0° |
| C6 | C7 | C8 | HC71 | 125.3° | 120.0° |
| C6 | C7 | C8 | HC72 | 125.3° | 120.1° |
| C6 | C7 | HC71 | HC72 | 118.2° | 120.0° |
| C6 | C7 | C8 | C9 | 179.3° | NaN° |
| C6 | C7 | C8 | HC81 | 55.5° | 60.0° |
| C6 | C7 | C8 | HC82 | 54.1° | 59.8° |
| HC61 | C6 | C7 | C8 | 20.0° | 60.0° |
| HC61 | C6 | C7 | HC71 | 145.2° | 180.0° |
| HC61 | C6 | C7 | HC72 | 105.3° | 60.1° |
| HC62 | C6 | C7 | C8 | 89.4° | 59.9° |
| HC62 | C6 | C7 | HC71 | 35.8° | 60.1° |
| HC62 | C6 | C7 | HC72 | 145.3° | 180.0° |
| C8 | C7 | HC71 | HC72 | 118.2° | 119.9° |
| C7 | C8 | C9 | HC81 | 125.3° | 120.0° |
| C7 | C8 | C9 | HC82 | 125.2° | 120.1° |
| C7 | C8 | HC81 | HC82 | 116.8° | 119.9° |
| C7 | C8 | C9 | HC91 | 179.9° | 180.0° |
| C7 | C8 | C9 | HC92 | 54.8° | 59.9° |
| C7 | C8 | C9 | HC93 | 54.7° | 60.1° |
| HC71 | C7 | C8 | C9 | 54.0° | 60.0° |
| HC71 | C7 | C8 | HC81 | 179.3° | 180.0° |
| HC71 | C7 | C8 | HC82 | 71.2° | 60.1° |
| HC72 | C7 | C8 | C9 | 55.4° | 59.9° |
| HC72 | C7 | C8 | HC81 | 69.8° | 60.1° |
| HC72 | C7 | C8 | HC82 | 179.3° | 180.0° |
| C9 | C8 | HC81 | HC82 | 116.8° | 120.0° |
| C8 | C9 | HC91 | HC92 | 125.2° | 120.0° |
| C8 | C9 | HC91 | HC93 | 125.3° | 119.9° |
| C8 | C9 | HC92 | HC93 | 116.8° | 119.9° |
| HC81 | C8 | C9 | HC91 | 54.8° | 60.0° |
| HC81 | C8 | C9 | HC92 | 180.0° | 60.1° |
| HC81 | C8 | C9 | HC93 | 70.6° | 180.0° |
| HC82 | C8 | C9 | HC91 | 54.7° | 59.9° |
| HC82 | C8 | C9 | HC92 | 70.5° | 180.0° |
| HC82 | C8 | C9 | HC93 | 179.9° | 60.1° |
| HC91 | C9 | HC92 | HC93 | 116.8° | 120.0° |
| N2 | C2 | C4 | C3 | 180.0° | 180.0° |
| N2 | C2 | C4 | N5 | 179.9° | 180.0° |
| N2 | C2 | C4 | O3 | 0.1° | 0.1° |
| N2 | C2 | C3 | C5 | 180.0° | 180.0° |
| HN2 | N2 | C2 | C4 | 0.1° | 0.0° |
| HN2 | N2 | C2 | C3 | 179.9° | 180.0° |
| C2 | C4 | N5 | O3 | 180.0° | 179.9° |
| C2 | C4 | N5 | N4 | 0.0° | 0.1° |
| C2 | C4 | N5 | HN5 | 180.0° | 179.9° |
| C4 | C2 | C3 | C5 | 0.1° | 0.0° |
| C3 | C2 | C4 | N5 | 0.1° | 0.1° |
| C3 | C2 | C4 | O3 | 179.9° | 180.0° |
| C2 | C3 | C5 | N4 | 0.0° | 0.0° |
| C2 | C3 | C5 | O1 | 180.0° | 180.0° |
| C4 | N5 | N4 | HN5 | 180.0° | 179.9° |
| C4 | N5 | N4 | C5 | 0.0° | 0.0° |
| C4 | N5 | N4 | HN4 | 180.0° | 180.0° |
| O3 | C4 | N5 | N4 | 179.9° | 180.0° |
| O3 | C4 | N5 | HN5 | 0.0° | 0.1° |
| N5 | N4 | C5 | HN4 | 180.0° | 180.0° |
| N5 | N4 | C5 | O1 | 180.0° | 180.0° |
| N5 | N4 | C5 | C3 | 0.0° | 0.0° |
| HN5 | N5 | N4 | C5 | 179.9° | 179.9° |
| HN5 | N5 | N4 | HN4 | 0.0° | 0.1° |
| N4 | C5 | O1 | C3 | 180.0° | 180.0° |
| HN4 | N4 | C5 | O1 | 0.0° | 0.0° |
| HN4 | N4 | C5 | C3 | 180.0° | 180.0° |
