BZD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C1 | sing | 1.43Å | 1.46Å | |
| O5 | C5 | sing | 1.43Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | N1 | sing | 1.47Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.57Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.60Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| N1 | C7 | sing | 1.35Å | 1.36Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C7 | O7 | doub | 1.22Å | 1.25Å | |
| C7 | N2 | sing | 1.35Å | 1.39Å | |
| N2 | C8 | sing | 1.35Å | 1.38Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C8 | O8 | doub | 1.22Å | 1.22Å | |
| C8 | C9 | sing | 1.48Å | 1.52Å | |
| C9 | C10 | doub | 1.40Å | 1.46Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.45Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.38Å | 1.45Å | Aromatic |
| C12 | H121 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.44Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O5 | C5 | 112.1° | 107.6° |
| O5 | C1 | C2 | 113.3° | 109.8° |
| O5 | C1 | N1 | 110.7° | 109.4° |
| O5 | C1 | H1 | 105.5° | 109.4° |
| O5 | C5 | C4 | 109.8° | 109.8° |
| O5 | C5 | C6 | 108.1° | 109.4° |
| O5 | C5 | H5 | 111.0° | 109.4° |
| C2 | C1 | N1 | 108.0° | 109.4° |
| C2 | C1 | H1 | 108.3° | 109.4° |
| C1 | C2 | O2 | 110.2° | 109.5° |
| C1 | C2 | C3 | 108.9° | 109.0° |
| C1 | C2 | H2 | 110.1° | 109.5° |
| N1 | C1 | H1 | 111.0° | 109.4° |
| C1 | N1 | C7 | 122.0° | 120.1° |
| C1 | N1 | HN1 | 107.8° | 119.9° |
| O2 | C2 | C3 | 111.6° | 109.7° |
| O2 | C2 | H2 | 107.3° | 109.5° |
| C2 | O2 | HO2 | 110.2° | 106.8° |
| C3 | C2 | H2 | 108.7° | 109.5° |
| C2 | C3 | O3 | 109.2° | 109.6° |
| C2 | C3 | C4 | 108.1° | 108.6° |
| C2 | C3 | H3 | 111.6° | 109.6° |
| O3 | C3 | C4 | 112.3° | 109.8° |
| O3 | C3 | H3 | 107.3° | 109.6° |
| C3 | O3 | HO3 | 109.2° | 106.8° |
| C4 | C3 | H3 | 108.4° | 109.6° |
| C3 | C4 | O4 | 108.9° | 109.5° |
| C3 | C4 | C5 | 108.2° | 109.0° |
| C3 | C4 | H4 | 111.5° | 109.5° |
| O4 | C4 | C5 | 111.9° | 109.6° |
| O4 | C4 | H4 | 107.8° | 109.6° |
| C4 | O4 | HO4 | 108.9° | 106.9° |
| C5 | C4 | H4 | 108.5° | 109.7° |
| C4 | C5 | C6 | 112.0° | 109.4° |
| C4 | C5 | H5 | 107.1° | 109.4° |
| C6 | C5 | H5 | 108.8° | 109.4° |
| C5 | C6 | O6 | 109.8° | 109.5° |
| C5 | C6 | H61 | 112.1° | 109.5° |
| C5 | C6 | H62 | 112.1° | 109.4° |
| O6 | C6 | H61 | 112.0° | 109.4° |
| O6 | C6 | H62 | 112.0° | 109.5° |
| C6 | O6 | HO6 | 109.8° | 106.8° |
| H61 | C6 | H62 | 98.4° | 109.5° |
| C7 | N1 | HN1 | 107.7° | 120.0° |
| N1 | C7 | O7 | 117.7° | 120.0° |
| N1 | C7 | N2 | 121.6° | 120.1° |
| O7 | C7 | N2 | 120.7° | 120.0° |
| C7 | N2 | C8 | 126.5° | 120.1° |
| C7 | N2 | HN2 | 117.0° | 120.0° |
| C8 | N2 | HN2 | 116.4° | 119.9° |
| N2 | C8 | O8 | 122.5° | 119.9° |
| N2 | C8 | C9 | 122.1° | 120.1° |
| O8 | C8 | C9 | 115.4° | 120.0° |
| C8 | C9 | C10 | 121.3° | 120.1° |
| C8 | C9 | C14 | 119.7° | 120.2° |
| C10 | C9 | C14 | 119.0° | 119.7° |
| C9 | C10 | C11 | 120.9° | 119.9° |
| C9 | C10 | H101 | 120.6° | 120.1° |
| C9 | C14 | C13 | 119.9° | 119.9° |
| C9 | C14 | H141 | 120.4° | 120.0° |
| C11 | C10 | H101 | 118.6° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C10 | C11 | H111 | 119.7° | 120.0° |
| C12 | C11 | H111 | 120.5° | 119.9° |
| C11 | C12 | C13 | 120.0° | 120.3° |
| C11 | C12 | H121 | 119.7° | 119.8° |
| C13 | C12 | H121 | 120.3° | 119.9° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| C12 | C13 | H131 | 120.1° | 119.9° |
| C14 | C13 | H131 | 119.6° | 119.9° |
| C13 | C14 | H141 | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C1 | C2 | N1 | 123.0° | 120.1° |
| O5 | C1 | C2 | H1 | 116.7° | 120.1° |
| O5 | C1 | N1 | H1 | 116.8° | 119.8° |
| O5 | C1 | C2 | O2 | 179.8° | 178.8° |
| O5 | C1 | C2 | C3 | 57.5° | 61.2° |
| O5 | C1 | C2 | H2 | 61.6° | 58.6° |
| C1 | O5 | C5 | C4 | 58.4° | 67.7° |
| C1 | O5 | C5 | C6 | 179.2° | 172.3° |
| C1 | O5 | C5 | H5 | 59.9° | 52.4° |
| O5 | C1 | N1 | C7 | 103.1° | 90.0° |
| O5 | C1 | N1 | HN1 | 131.7° | 90.1° |
| C5 | O5 | C1 | C2 | 58.5° | 67.6° |
| C5 | O5 | C1 | N1 | 180.0° | 172.3° |
| C5 | O5 | C1 | H1 | 59.8° | 52.5° |
| O5 | C5 | C4 | C3 | 59.4° | 61.3° |
| O5 | C5 | C4 | O4 | 179.4° | 178.8° |
| O5 | C5 | C4 | C6 | 120.1° | 120.1° |
| O5 | C5 | C4 | H5 | 120.6° | 120.1° |
| O5 | C5 | C4 | H4 | 61.8° | 58.5° |
| O5 | C5 | C6 | H5 | 120.7° | 119.9° |
| O5 | C5 | C6 | O6 | 53.1° | 59.8° |
| O5 | C5 | C6 | H61 | 72.1° | 60.1° |
| O5 | C5 | C6 | H62 | 178.3° | 179.9° |
| C2 | C1 | N1 | H1 | 118.6° | 119.8° |
| C1 | C2 | O2 | C3 | 121.0° | 119.6° |
| C1 | C2 | O2 | H2 | 119.9° | 120.2° |
| C1 | C2 | C3 | H2 | 120.0° | 119.8° |
| C1 | C2 | O2 | HO2 | 179.9° | 60.0° |
| C1 | C2 | C3 | O3 | 179.8° | 173.6° |
| C1 | C2 | C3 | C4 | 57.8° | 53.7° |
| C1 | C2 | C3 | H3 | 61.3° | 66.0° |
| C2 | C1 | N1 | C7 | 132.3° | 149.7° |
| C2 | C1 | N1 | HN1 | 7.1° | 30.3° |
| N1 | C1 | C2 | O2 | 56.8° | 58.7° |
| N1 | C1 | C2 | C3 | 179.4° | 178.7° |
| N1 | C1 | C2 | H2 | 61.4° | 61.5° |
| C1 | N1 | C7 | HN1 | 125.3° | 180.0° |
| C1 | N1 | C7 | O7 | 1.3° | 0.1° |
| C1 | N1 | C7 | N2 | 178.9° | 179.9° |
| H1 | C1 | C2 | O2 | 63.5° | 61.1° |
| H1 | C1 | C2 | C3 | 59.1° | 58.9° |
| H1 | C1 | C2 | H2 | 178.2° | 178.7° |
| H1 | C1 | N1 | C7 | 13.7° | 29.8° |
| H1 | C1 | N1 | HN1 | 111.5° | 150.1° |
| O2 | C2 | C3 | H2 | 118.2° | 120.2° |
| O2 | C2 | C3 | O3 | 58.0° | 66.4° |
| O2 | C2 | C3 | C4 | 179.6° | 173.6° |
| O2 | C2 | C3 | H3 | 60.5° | 53.9° |
| C3 | C2 | O2 | HO2 | 59.0° | 179.6° |
| C2 | C3 | O3 | C4 | 119.9° | 119.3° |
| C2 | C3 | O3 | H3 | 121.1° | 120.3° |
| C2 | C3 | C4 | H3 | 121.1° | 119.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C2 | C3 | C4 | O4 | 178.9° | 173.7° |
| C2 | C3 | C4 | C5 | 59.2° | 53.8° |
| C2 | C3 | C4 | H4 | 60.1° | 66.2° |
| H2 | C2 | O2 | HO2 | 60.0° | 60.2° |
| H2 | C2 | C3 | O3 | 60.2° | 53.8° |
| H2 | C2 | C3 | C4 | 62.2° | 66.1° |
| H2 | C2 | C3 | H3 | 178.6° | 174.1° |
| O3 | C3 | C4 | H3 | 118.4° | 120.5° |
| O3 | C3 | C4 | O4 | 58.4° | 66.5° |
| O3 | C3 | C4 | C5 | 179.7° | 173.6° |
| O3 | C3 | C4 | H4 | 60.5° | 53.7° |
| C4 | C3 | O3 | HO3 | 60.1° | 179.2° |
| C3 | C4 | O4 | C5 | 119.6° | 119.5° |
| C3 | C4 | O4 | H4 | 121.1° | 120.1° |
| C3 | C4 | C5 | H4 | 121.2° | 119.8° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | C6 | 179.5° | 178.6° |
| C3 | C4 | C5 | H5 | 61.2° | 58.8° |
| H3 | C3 | O3 | HO3 | 59.0° | 60.4° |
| H3 | C3 | C4 | O4 | 60.0° | 54.0° |
| H3 | C3 | C4 | C5 | 61.9° | 65.9° |
| H3 | C3 | C4 | H4 | 178.8° | 174.1° |
| O4 | C4 | C5 | H4 | 118.8° | 120.3° |
| O4 | C4 | C5 | C6 | 60.5° | 58.7° |
| O4 | C4 | C5 | H5 | 58.8° | 61.1° |
| C5 | C4 | O4 | HO4 | 60.4° | 179.5° |
| C4 | C5 | C6 | H5 | 118.2° | 119.8° |
| C4 | C5 | C6 | O6 | 68.0° | 179.9° |
| C4 | C5 | C6 | H61 | 166.8° | 60.2° |
| C4 | C5 | C6 | H62 | 57.2° | 59.8° |
| H4 | C4 | O4 | HO4 | 58.8° | 60.1° |
| H4 | C4 | C5 | C6 | 58.4° | 61.6° |
| H4 | C4 | C5 | H5 | 177.6° | 178.6° |
| C5 | C6 | O6 | H61 | 125.2° | 120.0° |
| C5 | C6 | O6 | H62 | 125.2° | 120.0° |
| C5 | C6 | H61 | H62 | 118.0° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| H5 | C5 | C6 | O6 | 173.8° | 60.0° |
| H5 | C5 | C6 | H61 | 48.6° | 180.0° |
| H5 | C5 | C6 | H62 | 61.0° | 60.0° |
| O6 | C6 | H61 | H62 | 118.0° | 120.1° |
| H61 | C6 | O6 | HO6 | 54.8° | 60.0° |
| H62 | C6 | O6 | HO6 | 54.8° | 60.0° |
| N1 | C7 | O7 | N2 | 177.7° | 179.9° |
| N1 | C7 | N2 | C8 | 1.8° | 180.0° |
| N1 | C7 | N2 | HN2 | 178.2° | 0.0° |
| HN1 | N1 | C7 | O7 | 124.0° | 179.9° |
| HN1 | N1 | C7 | N2 | 53.6° | 0.0° |
| O7 | C7 | N2 | C8 | 179.3° | 0.1° |
| O7 | C7 | N2 | HN2 | 0.7° | 179.9° |
| C7 | N2 | C8 | HN2 | 180.0° | 180.0° |
| C7 | N2 | C8 | O8 | 1.3° | 0.0° |
| C7 | N2 | C8 | C9 | 179.6° | 180.0° |
| N2 | C8 | O8 | C9 | 179.2° | 180.0° |
| N2 | C8 | C9 | C10 | 179.5° | 180.0° |
| N2 | C8 | C9 | C14 | 1.1° | 0.3° |
| HN2 | N2 | C8 | O8 | 178.7° | 180.0° |
| HN2 | N2 | C8 | C9 | 0.4° | 0.0° |
| O8 | C8 | C9 | C10 | 0.3° | 0.0° |
| O8 | C8 | C9 | C14 | 179.7° | 179.7° |
| C8 | C9 | C10 | C14 | 179.4° | 179.7° |
| C8 | C9 | C10 | C11 | 179.6° | 180.0° |
| C8 | C9 | C10 | H101 | 0.4° | 0.0° |
| C8 | C9 | C14 | C13 | 179.6° | 179.7° |
| C8 | C9 | C14 | H141 | 0.4° | 0.3° |
| C9 | C10 | C11 | H101 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.1° | 0.0° |
| C9 | C10 | C11 | H111 | 178.8° | 180.0° |
| C10 | C9 | C14 | C13 | 1.0° | 0.6° |
| C10 | C9 | C14 | H141 | 179.0° | 180.0° |
| C14 | C9 | C10 | C11 | 1.0° | 0.3° |
| C14 | C9 | C10 | H101 | 179.0° | 179.7° |
| C9 | C14 | C13 | C12 | 1.3° | 0.6° |
| C9 | C14 | C13 | H141 | 180.0° | 179.4° |
| C9 | C14 | C13 | H131 | 178.7° | 179.7° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.4° | 0.0° |
| C10 | C11 | C12 | H121 | 178.6° | 180.0° |
| H101 | C10 | C11 | C12 | 178.8° | 180.0° |
| H101 | C10 | C11 | H111 | 1.2° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.5° | 0.3° |
| C11 | C12 | C13 | H131 | 178.5° | 180.0° |
| H111 | C11 | C12 | C13 | 178.6° | 179.9° |
| H111 | C11 | C12 | H121 | 1.4° | 0.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | H141 | 178.7° | 180.0° |
| H121 | C12 | C13 | C14 | 178.6° | 179.7° |
| H121 | C12 | C13 | H131 | 1.5° | 0.0° |
| H131 | C13 | C14 | H141 | 1.3° | 0.3° |
