BCN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | O21 | doub | 1.21Å | 1.25Å | |
| C2 | O22 | sing | 1.34Å | 1.25Å | |
| O22 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C3 | 110.4° | 106.7° |
| C1 | N1 | C5 | 110.4° | 106.7° |
| N1 | C1 | C2 | 111.0° | 109.5° |
| N1 | C1 | H11 | 111.6° | 109.5° |
| N1 | C1 | H12 | 111.7° | 109.5° |
| C3 | N1 | C5 | 109.7° | 106.7° |
| N1 | C3 | C4 | 110.7° | 109.4° |
| N1 | C3 | H31 | 111.8° | 109.5° |
| N1 | C3 | H32 | 111.8° | 109.4° |
| N1 | C5 | C6 | 109.5° | 109.5° |
| N1 | C5 | H51 | 112.2° | 109.5° |
| N1 | C5 | H52 | 112.2° | 109.5° |
| C2 | C1 | H11 | 111.6° | 109.5° |
| C2 | C1 | H12 | 111.7° | 109.5° |
| C1 | C2 | O21 | 118.1° | 120.0° |
| C1 | C2 | O22 | 119.7° | 120.0° |
| H11 | C1 | H12 | 98.7° | 109.4° |
| O21 | C2 | O22 | 122.2° | 120.0° |
| C2 | O22 | HO2 | 119.7° | 120.1° |
| C4 | C3 | H31 | 111.7° | 109.5° |
| C4 | C3 | H32 | 111.7° | 109.5° |
| C3 | C4 | O4 | 109.8° | 109.5° |
| C3 | C4 | H41 | 112.1° | 109.5° |
| C3 | C4 | H42 | 112.1° | 109.5° |
| H31 | C3 | H32 | 98.6° | 109.5° |
| O4 | C4 | H41 | 112.1° | 109.4° |
| O4 | C4 | H42 | 112.1° | 109.5° |
| C4 | O4 | HO4 | 109.8° | 106.9° |
| H41 | C4 | H42 | 98.2° | 109.5° |
| C6 | C5 | H51 | 112.2° | 109.4° |
| C6 | C5 | H52 | 112.2° | 109.5° |
| C5 | C6 | O6 | 109.4° | 109.5° |
| C5 | C6 | H61 | 112.3° | 109.5° |
| C5 | C6 | H62 | 112.2° | 109.4° |
| H51 | C5 | H52 | 98.3° | 109.4° |
| O6 | C6 | H61 | 112.3° | 109.5° |
| O6 | C6 | H62 | 112.3° | 109.5° |
| C6 | O6 | HO6 | 109.4° | 106.8° |
| H61 | C6 | H62 | 98.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C3 | C5 | 121.9° | 113.8° |
| N1 | C1 | C2 | H11 | 125.2° | 120.0° |
| N1 | C1 | C2 | H12 | 125.3° | 120.1° |
| N1 | C1 | H11 | H12 | 117.5° | 120.0° |
| N1 | C1 | C2 | O21 | 173.1° | 7.1° |
| N1 | C1 | C2 | O22 | 6.9° | 173.0° |
| C1 | N1 | C3 | C4 | 95.3° | 75.2° |
| C1 | N1 | C3 | H31 | 139.5° | 164.8° |
| C1 | N1 | C3 | H32 | 30.0° | 44.8° |
| C1 | N1 | C5 | C6 | 142.3° | 84.2° |
| C1 | N1 | C5 | H51 | 17.0° | 155.8° |
| C1 | N1 | C5 | H52 | 92.5° | 35.8° |
| C3 | N1 | C1 | C2 | 151.5° | 95.6° |
| C3 | N1 | C1 | H11 | 26.3° | 144.3° |
| C3 | N1 | C1 | H12 | 83.2° | 24.4° |
| N1 | C3 | C4 | H31 | 125.3° | 120.0° |
| N1 | C3 | C4 | H32 | 125.3° | 119.9° |
| N1 | C3 | H31 | H32 | 117.7° | 120.0° |
| N1 | C3 | C4 | O4 | 24.6° | 77.5° |
| N1 | C3 | C4 | H41 | 149.9° | 42.5° |
| N1 | C3 | C4 | H42 | 100.7° | 162.5° |
| C3 | N1 | C5 | C6 | 95.9° | 162.0° |
| C3 | N1 | C5 | H51 | 138.9° | 42.0° |
| C3 | N1 | C5 | H52 | 29.4° | 78.0° |
| C5 | N1 | C1 | C2 | 87.0° | 150.6° |
| C5 | N1 | C1 | H11 | 147.7° | 30.6° |
| C5 | N1 | C1 | H12 | 38.3° | 89.4° |
| C5 | N1 | C3 | C4 | 142.8° | 171.0° |
| C5 | N1 | C3 | H31 | 17.6° | 51.0° |
| C5 | N1 | C3 | H32 | 91.9° | 69.0° |
| N1 | C5 | C6 | H51 | 125.3° | 120.1° |
| N1 | C5 | C6 | H52 | 125.2° | 120.1° |
| N1 | C5 | H51 | H52 | 118.1° | 120.0° |
| N1 | C5 | C6 | O6 | 44.7° | 65.2° |
| N1 | C5 | C6 | H61 | 170.0° | 174.8° |
| N1 | C5 | C6 | H62 | 80.5° | 54.8° |
| C2 | C1 | H11 | H12 | 117.6° | 119.9° |
| C1 | C2 | O21 | O22 | 179.9° | 180.0° |
| C1 | C2 | O22 | HO2 | 180.0° | 180.0° |
| H11 | C1 | C2 | O21 | 61.7° | 113.0° |
| H11 | C1 | C2 | O22 | 118.3° | 67.0° |
| H12 | C1 | C2 | O21 | 47.7° | 127.1° |
| H12 | C1 | C2 | O22 | 132.2° | 52.9° |
| O21 | C2 | O22 | HO2 | 0.1° | 0.0° |
| C4 | C3 | H31 | H32 | 117.6° | 120.0° |
| C3 | C4 | O4 | H41 | 125.3° | 120.0° |
| C3 | C4 | O4 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 118.0° | 120.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| H31 | C3 | C4 | O4 | 100.7° | 162.5° |
| H31 | C3 | C4 | H41 | 24.6° | 77.5° |
| H31 | C3 | C4 | H42 | 134.0° | 42.5° |
| H32 | C3 | C4 | O4 | 150.0° | 42.5° |
| H32 | C3 | C4 | H41 | 84.8° | 162.4° |
| H32 | C3 | C4 | H42 | 24.6° | 77.6° |
| O4 | C4 | H41 | H42 | 118.0° | 119.9° |
| H41 | C4 | O4 | HO4 | 54.7° | 60.0° |
| H42 | C4 | O4 | HO4 | 54.7° | 59.9° |
| C6 | C5 | H51 | H52 | 118.1° | 119.9° |
| C5 | C6 | O6 | H61 | 125.3° | 120.0° |
| C5 | C6 | O6 | H62 | 125.2° | 119.9° |
| C5 | C6 | H61 | H62 | 118.1° | 119.9° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| H51 | C5 | C6 | O6 | 80.6° | 54.8° |
| H51 | C5 | C6 | H61 | 44.7° | 65.2° |
| H51 | C5 | C6 | H62 | 154.2° | 174.8° |
| H52 | C5 | C6 | O6 | 169.9° | 174.7° |
| H52 | C5 | C6 | H61 | 64.8° | 54.7° |
| H52 | C5 | C6 | H62 | 44.7° | 65.3° |
| O6 | C6 | H61 | H62 | 118.2° | 120.0° |
| H61 | C6 | O6 | HO6 | 54.7° | 60.0° |
| H62 | C6 | O6 | HO6 | 54.8° | 60.0° |
