XBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.26Å | 1.28Å | |
| C2 | C3 | sing | 1.50Å | 1.47Å | |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| N1 | C6 | sing | 1.46Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | HC31 | sing | 1.09Å | 1.12Å | |
| C3 | HC32 | sing | 1.09Å | 1.11Å | |
| C6 | C5 | sing | 1.53Å | 1.58Å | |
| C6 | HC61 | sing | 1.09Å | 1.12Å | |
| C6 | HC62 | sing | 1.09Å | 1.11Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | N7 | sing | 1.47Å | 1.50Å | |
| C5 | HC5 | sing | 1.09Å | 1.12Å | |
| C4 | HC41 | sing | 1.09Å | 1.11Å | |
| C4 | HC42 | sing | 1.09Å | 1.12Å | |
| N7 | HN71 | sing | 1.01Å | 1.02Å | |
| N7 | HN72 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 127.9° | 124.5° |
| N1 | C2 | HC2 | 108.3° | 117.7° |
| C2 | N1 | C6 | 119.2° | 125.1° |
| C3 | C2 | HC2 | 123.9° | 117.8° |
| C2 | C3 | C4 | 112.8° | 109.9° |
| C2 | C3 | HC31 | 111.0° | 109.4° |
| C2 | C3 | HC32 | 111.0° | 109.4° |
| N1 | C6 | C5 | 112.8° | 110.5° |
| N1 | C6 | HC61 | 111.0° | 109.3° |
| N1 | C6 | HC62 | 111.0° | 109.2° |
| C4 | C3 | HC31 | 110.9° | 109.5° |
| C4 | C3 | HC32 | 111.0° | 109.4° |
| C3 | C4 | C5 | 109.5° | 108.1° |
| C3 | C4 | HC41 | 112.2° | 109.7° |
| C3 | C4 | HC42 | 112.2° | 109.7° |
| HC31 | C3 | HC32 | 99.3° | 109.2° |
| C5 | C6 | HC61 | 110.9° | 109.3° |
| C5 | C6 | HC62 | 110.9° | 109.2° |
| C6 | C5 | C4 | 105.6° | 108.4° |
| C6 | C5 | N7 | 104.7° | 109.7° |
| C6 | C5 | HC5 | 115.2° | 109.7° |
| HC61 | C6 | HC62 | 99.4° | 109.2° |
| C4 | C5 | N7 | 110.5° | 109.7° |
| C4 | C5 | HC5 | 109.9° | 109.7° |
| C5 | C4 | HC41 | 112.2° | 109.7° |
| C5 | C4 | HC42 | 112.2° | 109.7° |
| N7 | C5 | HC5 | 110.7° | 109.6° |
| C5 | N7 | HN71 | 104.7° | 106.7° |
| C5 | N7 | HN72 | 114.0° | 106.8° |
| HC41 | C4 | HC42 | 98.2° | 109.8° |
| HN71 | N7 | HN72 | 114.0° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 8.9° | 16.3° |
| N1 | C2 | C3 | HC31 | 134.1° | 136.6° |
| N1 | C2 | C3 | HC32 | 116.4° | 103.8° |
| C2 | N1 | C6 | C5 | 24.8° | 17.7° |
| C2 | N1 | C6 | HC61 | 150.1° | 138.0° |
| C2 | N1 | C6 | HC62 | 100.4° | 102.5° |
| C3 | C2 | N1 | C6 | 0.6° | 0.6° |
| C2 | C3 | C4 | HC31 | 125.3° | 120.2° |
| C2 | C3 | C4 | HC32 | 125.3° | 120.2° |
| C2 | C3 | HC31 | HC32 | 116.9° | 119.7° |
| C2 | C3 | C4 | C5 | 40.8° | 47.7° |
| C2 | C3 | C4 | HC41 | 84.5° | 72.0° |
| C2 | C3 | C4 | HC42 | 166.1° | 167.3° |
| HC2 | C2 | N1 | C6 | 179.3° | 179.4° |
| HC2 | C2 | C3 | C4 | 171.1° | 163.6° |
| HC2 | C2 | C3 | HC31 | 45.8° | 43.4° |
| HC2 | C2 | C3 | HC32 | 63.7° | 76.2° |
| N1 | C6 | C5 | HC61 | 125.3° | 120.4° |
| N1 | C6 | C5 | HC62 | 125.2° | 120.2° |
| N1 | C6 | HC61 | HC62 | 116.9° | 119.5° |
| N1 | C6 | C5 | C4 | 54.6° | 49.3° |
| N1 | C6 | C5 | N7 | 62.0° | 169.1° |
| N1 | C6 | C5 | HC5 | 176.1° | 70.4° |
| C4 | C3 | HC31 | HC32 | 116.8° | 119.7° |
| C3 | C4 | C5 | C6 | 62.1° | 65.7° |
| C3 | C4 | C5 | HC41 | 125.3° | 119.6° |
| C3 | C4 | C5 | HC42 | 125.3° | 119.7° |
| C3 | C4 | C5 | N7 | 50.7° | 174.5° |
| C3 | C4 | C5 | HC5 | 173.1° | 54.1° |
| C3 | C4 | HC41 | HC42 | 118.1° | 120.7° |
| HC31 | C3 | C4 | C5 | 166.1° | 167.9° |
| HC31 | C3 | C4 | HC41 | 40.8° | 48.3° |
| HC31 | C3 | C4 | HC42 | 68.6° | 72.5° |
| HC32 | C3 | C4 | C5 | 84.5° | 72.5° |
| HC32 | C3 | C4 | HC41 | 150.2° | 167.9° |
| HC32 | C3 | C4 | HC42 | 40.8° | 47.2° |
| C5 | C6 | HC61 | HC62 | 116.8° | 119.4° |
| C6 | C5 | C4 | N7 | 112.7° | 119.8° |
| C6 | C5 | C4 | HC5 | 124.8° | 119.7° |
| C6 | C5 | N7 | HC5 | 124.7° | 120.5° |
| C6 | C5 | C4 | HC41 | 63.3° | 54.0° |
| C6 | C5 | C4 | HC42 | 172.7° | 174.7° |
| C6 | C5 | N7 | HN71 | 180.0° | 60.5° |
| C6 | C5 | N7 | HN72 | 54.8° | 174.3° |
| HC61 | C6 | C5 | C4 | 179.9° | 169.7° |
| HC61 | C6 | C5 | N7 | 63.3° | 70.5° |
| HC61 | C6 | C5 | HC5 | 58.6° | 50.0° |
| HC62 | C6 | C5 | C4 | 70.6° | 70.9° |
| HC62 | C6 | C5 | N7 | 172.7° | 48.9° |
| HC62 | C6 | C5 | HC5 | 50.9° | 169.4° |
| C4 | C5 | N7 | HC5 | 122.0° | 120.5° |
| C5 | C4 | HC41 | HC42 | 118.1° | 120.7° |
| C4 | C5 | N7 | HN71 | 66.7° | 179.5° |
| C4 | C5 | N7 | HN72 | 168.0° | 66.7° |
| N7 | C5 | C4 | HC41 | 176.0° | 65.8° |
| N7 | C5 | C4 | HC42 | 74.6° | 54.9° |
| C5 | N7 | HN71 | HN72 | 125.2° | 113.9° |
| HC5 | C5 | C4 | HC41 | 61.5° | 173.7° |
| HC5 | C5 | C4 | HC42 | 47.8° | 65.6° |
| HC5 | C5 | N7 | HN71 | 55.3° | 60.1° |
| HC5 | C5 | N7 | HN72 | 70.0° | 53.8° |
