BZP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.47Å | 1.50Å | |
| N1 | C6 | sing | 1.47Å | 1.49Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | O2 | sing | 1.35Å | 1.33Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.48Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | N4 | sing | 1.47Å | 1.46Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| N4 | C5 | sing | 1.47Å | 1.46Å | |
| N4 | HN4 | sing | 1.01Å | 1.02Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 122.0° | 121.0° |
| C1 | N1 | C6 | 123.6° | 121.0° |
| N1 | C1 | O1 | 119.2° | 120.0° |
| N1 | C1 | O2 | 120.5° | 120.0° |
| C2 | N1 | C6 | 114.0° | 117.9° |
| N1 | C2 | C3 | 113.1° | 108.4° |
| N1 | C2 | H21 | 110.8° | 109.7° |
| N1 | C2 | H22 | 110.8° | 109.8° |
| N1 | C6 | C5 | 113.4° | 108.6° |
| N1 | C6 | H61 | 110.7° | 109.8° |
| N1 | C6 | H62 | 110.7° | 109.4° |
| O1 | C1 | O2 | 120.0° | 120.0° |
| C1 | O2 | HO2 | 120.5° | 120.0° |
| C3 | C2 | H21 | 110.9° | 109.6° |
| C3 | C2 | H22 | 110.9° | 109.6° |
| C2 | C3 | N4 | 109.9° | 109.6° |
| C2 | C3 | H31 | 112.0° | 109.5° |
| C2 | C3 | H32 | 112.0° | 109.4° |
| H21 | C2 | H22 | 99.4° | 109.7° |
| N4 | C3 | H31 | 112.0° | 109.5° |
| N4 | C3 | H32 | 112.1° | 109.4° |
| C3 | N4 | C5 | 112.7° | 107.4° |
| C3 | N4 | HN4 | 111.0° | 106.8° |
| H31 | C3 | H32 | 98.4° | 109.4° |
| C5 | N4 | HN4 | 111.0° | 106.8° |
| N4 | C5 | C6 | 111.5° | 109.7° |
| N4 | C5 | H51 | 111.5° | 109.4° |
| N4 | C5 | H52 | 111.5° | 109.4° |
| C6 | C5 | H51 | 111.4° | 109.5° |
| C6 | C5 | H52 | 111.5° | 109.3° |
| C5 | C6 | H61 | 110.8° | 109.7° |
| C5 | C6 | H62 | 110.8° | 109.7° |
| H51 | C5 | H52 | 98.9° | 109.4° |
| H61 | C6 | H62 | 99.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C6 | 172.7° | 179.8° |
| N1 | C1 | O1 | O2 | 174.1° | 179.9° |
| N1 | C1 | O2 | HO2 | 179.9° | 180.0° |
| C1 | N1 | C2 | C3 | 140.8° | 131.1° |
| C1 | N1 | C2 | H21 | 93.9° | 109.2° |
| C1 | N1 | C2 | H22 | 15.5° | 11.4° |
| C1 | N1 | C6 | C5 | 144.5° | 131.1° |
| C1 | N1 | C6 | H61 | 19.1° | 11.2° |
| C1 | N1 | C6 | H62 | 90.3° | 109.2° |
| C2 | N1 | C1 | O1 | 3.0° | 0.1° |
| C2 | N1 | C1 | O2 | 177.0° | 180.0° |
| N1 | C2 | C3 | H21 | 125.2° | 119.7° |
| N1 | C2 | C3 | H22 | 125.2° | 119.8° |
| N1 | C2 | H21 | H22 | 116.7° | 120.7° |
| N1 | C2 | C3 | N4 | 53.8° | 55.9° |
| N1 | C2 | C3 | H31 | 179.0° | 176.1° |
| N1 | C2 | C3 | H32 | 71.5° | 64.1° |
| C2 | N1 | C6 | C5 | 42.9° | 48.7° |
| C2 | N1 | C6 | H61 | 168.3° | 168.6° |
| C2 | N1 | C6 | H62 | 82.3° | 71.0° |
| C6 | N1 | C1 | O1 | 169.1° | 179.7° |
| C6 | N1 | C1 | O2 | 5.0° | 0.2° |
| C6 | N1 | C2 | C3 | 46.4° | 48.7° |
| C6 | N1 | C2 | H21 | 78.8° | 71.0° |
| C6 | N1 | C2 | H22 | 171.7° | 168.4° |
| N1 | C6 | C5 | N4 | 47.7° | 55.7° |
| N1 | C6 | C5 | H61 | 125.3° | 120.0° |
| N1 | C6 | C5 | H62 | 125.2° | 119.5° |
| N1 | C6 | C5 | H51 | 173.0° | 175.8° |
| N1 | C6 | C5 | H52 | 77.6° | 64.3° |
| N1 | C6 | H61 | H62 | 116.6° | 120.2° |
| O1 | C1 | O2 | HO2 | 6.0° | 0.1° |
| C3 | C2 | H21 | H22 | 116.8° | 120.4° |
| C2 | C3 | N4 | H31 | 125.2° | 120.1° |
| C2 | C3 | N4 | H32 | 125.2° | 120.0° |
| C2 | C3 | H31 | H32 | 117.9° | 119.9° |
| C2 | C3 | N4 | C5 | 60.0° | 66.7° |
| C2 | C3 | N4 | HN4 | 174.7° | 179.0° |
| H21 | C2 | C3 | N4 | 71.5° | 63.8° |
| H21 | C2 | C3 | H31 | 53.8° | 56.3° |
| H21 | C2 | C3 | H32 | 163.3° | 176.2° |
| H22 | C2 | C3 | N4 | 179.0° | 175.7° |
| H22 | C2 | C3 | H31 | 55.8° | 64.1° |
| H22 | C2 | C3 | H32 | 53.7° | 55.7° |
| N4 | C3 | H31 | H32 | 118.0° | 119.9° |
| C3 | N4 | C5 | HN4 | 125.3° | 114.2° |
| C3 | N4 | C5 | C6 | 57.1° | 66.6° |
| C3 | N4 | C5 | H51 | 177.7° | 173.2° |
| C3 | N4 | C5 | H52 | 68.2° | 53.3° |
| H31 | C3 | N4 | C5 | 174.8° | 173.1° |
| H31 | C3 | N4 | HN4 | 49.5° | 58.9° |
| H32 | C3 | N4 | C5 | 65.2° | 53.2° |
| H32 | C3 | N4 | HN4 | 60.1° | 61.0° |
| N4 | C5 | C6 | H51 | 125.3° | 120.1° |
| N4 | C5 | C6 | H52 | 125.3° | 120.0° |
| N4 | C5 | H51 | H52 | 117.4° | 119.9° |
| N4 | C5 | C6 | H61 | 173.0° | 175.7° |
| N4 | C5 | C6 | H62 | 77.5° | 63.8° |
| HN4 | N4 | C5 | C6 | 177.7° | 179.1° |
| HN4 | N4 | C5 | H51 | 52.4° | 58.9° |
| HN4 | N4 | C5 | H52 | 57.1° | 60.9° |
| C6 | C5 | H51 | H52 | 117.3° | 119.8° |
| C5 | C6 | H61 | H62 | 116.6° | 120.5° |
| H51 | C5 | C6 | H61 | 61.7° | 64.1° |
| H51 | C5 | C6 | H62 | 47.8° | 56.4° |
| H52 | C5 | C6 | H61 | 47.7° | 55.7° |
| H52 | C5 | C6 | H62 | 157.2° | 176.2° |
