BZH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| C9 | N1 | sing | 1.37Å | 1.33Å | Aromatic |
| C9 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.33Å | Aromatic |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C2 | N10 | sing | 1.35Å | 1.33Å | |
| C2 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| N10 | H101 | sing | 1.03Å | 1.00Å | |
| N10 | H102 | sing | 1.03Å | 1.00Å | |
| N3 | C4 | sing | 1.38Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | N11 | sing | 1.40Å | 1.35Å | |
| N11 | C12 | sing | 1.39Å | 1.34Å | |
| N11 | HN11 | sing | 1.02Å | 1.00Å | |
| C12 | C13 | sing | 1.52Å | 1.52Å | |
| C12 | O19 | doub | 1.23Å | 1.23Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C15 | H152 | sing | 1.10Å | 1.10Å | |
| C16 | O17 | doub | 1.22Å | 1.26Å | |
| C16 | O18 | sing | 1.36Å | 1.26Å | |
| O18 | HO18 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 121.2° | 116.7° |
| C7 | C8 | H8 | 119.4° | 121.9° |
| C8 | C7 | C6 | 119.4° | 121.3° |
| C8 | C7 | N11 | 116.7° | 119.3° |
| C9 | C8 | H8 | 119.4° | 121.3° |
| C8 | C9 | N1 | 131.9° | 132.3° |
| C8 | C9 | C4 | 120.1° | 123.3° |
| N1 | C9 | C4 | 108.0° | 104.4° |
| C9 | N1 | C2 | 106.5° | 107.8° |
| C9 | N1 | HN1 | 126.7° | 126.1° |
| C9 | C4 | N3 | 107.4° | 110.8° |
| C9 | C4 | C5 | 119.1° | 119.2° |
| C2 | N1 | HN1 | 126.8° | 126.1° |
| N1 | C2 | N10 | 122.8° | 118.3° |
| N1 | C2 | N3 | 111.8° | 111.9° |
| N10 | C2 | N3 | 125.3° | 129.8° |
| C2 | N10 | H101 | 111.3° | 122.1° |
| C2 | N10 | H102 | 124.4° | 122.1° |
| C2 | N3 | C4 | 106.3° | 105.1° |
| H101 | N10 | H102 | 124.3° | 115.6° |
| N3 | C4 | C5 | 133.5° | 130.0° |
| C4 | C5 | C6 | 120.3° | 118.5° |
| C4 | C5 | H5 | 119.8° | 121.0° |
| C6 | C5 | H5 | 119.9° | 120.5° |
| C5 | C6 | C7 | 119.9° | 121.0° |
| C5 | C6 | H6 | 120.0° | 118.8° |
| C7 | C6 | H6 | 120.0° | 120.3° |
| C6 | C7 | N11 | 123.9° | 119.4° |
| C7 | N11 | C12 | 127.0° | 126.0° |
| C7 | N11 | HN11 | 116.5° | 115.9° |
| C12 | N11 | HN11 | 116.5° | 118.0° |
| N11 | C12 | C13 | 114.1° | 110.3° |
| N11 | C12 | O19 | 126.1° | 127.8° |
| C13 | C12 | O19 | 119.8° | 121.9° |
| C12 | C13 | C14 | 112.5° | 113.8° |
| C12 | C13 | H131 | 108.5° | 106.9° |
| C12 | C13 | H132 | 107.8° | 109.4° |
| C14 | C13 | H131 | 108.5° | 108.8° |
| C14 | C13 | H132 | 107.8° | 110.1° |
| C13 | C14 | C15 | 108.0° | 112.3° |
| C13 | C14 | H141 | 110.0° | 110.4° |
| C13 | C14 | H142 | 110.3° | 108.6° |
| H131 | C13 | H132 | 111.9° | 107.5° |
| C15 | C14 | H141 | 110.0° | 110.2° |
| C15 | C14 | H142 | 110.3° | 108.8° |
| C14 | C15 | C16 | 111.4° | 110.7° |
| C14 | C15 | H151 | 108.8° | 112.3° |
| C14 | C15 | H152 | 108.4° | 110.6° |
| H141 | C14 | H142 | 108.3° | 106.2° |
| C16 | C15 | H151 | 108.8° | 108.9° |
| C16 | C15 | H152 | 108.4° | 107.8° |
| C15 | C16 | O17 | 117.3° | 124.0° |
| C15 | C16 | O18 | 115.4° | 112.5° |
| H151 | C15 | H152 | 111.0° | 106.3° |
| O17 | C16 | O18 | 127.3° | 123.4° |
| C16 | O18 | HO18 | 109.5° | 115.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | N1 | 179.3° | 180.0° |
| C7 | C8 | C9 | C4 | 0.5° | 0.0° |
| C8 | C7 | C6 | C5 | 0.8° | 0.0° |
| C8 | C7 | C6 | N11 | 179.1° | 180.0° |
| C8 | C7 | C6 | H6 | 179.3° | 180.0° |
| C8 | C7 | N11 | C12 | 162.2° | 0.2° |
| C8 | C7 | N11 | HN11 | 17.8° | 179.9° |
| C8 | C9 | N1 | C4 | 179.9° | 180.0° |
| C8 | C9 | N1 | C2 | 179.8° | 180.0° |
| C8 | C9 | N1 | HN1 | 0.2° | 0.1° |
| C8 | C9 | C4 | N3 | 179.6° | 180.0° |
| C8 | C9 | C4 | C5 | 0.2° | 0.0° |
| C9 | C8 | C7 | C6 | 1.0° | 0.0° |
| C9 | C8 | C7 | N11 | 179.8° | 180.0° |
| H8 | C8 | C9 | N1 | 0.7° | 0.0° |
| H8 | C8 | C9 | C4 | 179.4° | 180.0° |
| H8 | C8 | C7 | C6 | 179.0° | 180.0° |
| H8 | C8 | C7 | N11 | 0.2° | 0.0° |
| C9 | N1 | C2 | HN1 | 180.0° | 179.9° |
| C9 | N1 | C2 | N10 | 179.8° | 179.9° |
| C9 | N1 | C2 | N3 | 0.0° | 0.0° |
| N1 | C9 | C4 | N3 | 0.5° | 0.0° |
| N1 | C9 | C4 | C5 | 179.9° | 180.0° |
| C4 | C9 | N1 | C2 | 0.3° | 0.0° |
| C4 | C9 | N1 | HN1 | 179.7° | 179.9° |
| C9 | C4 | N3 | C2 | 0.5° | 0.0° |
| C9 | C4 | N3 | C5 | 179.3° | 180.0° |
| C9 | C4 | C5 | C6 | 0.4° | 0.0° |
| C9 | C4 | C5 | H5 | 179.6° | 180.0° |
| N1 | C2 | N10 | N3 | 179.8° | 179.9° |
| N1 | C2 | N10 | H101 | 180.0° | 24.8° |
| N1 | C2 | N10 | H102 | 0.0° | 161.3° |
| N1 | C2 | N3 | C4 | 0.3° | 0.0° |
| HN1 | N1 | C2 | N10 | 0.2° | 0.2° |
| HN1 | N1 | C2 | N3 | 180.0° | 179.9° |
| C2 | N10 | H101 | H102 | 180.0° | 174.3° |
| N10 | C2 | N3 | C4 | 179.5° | 179.9° |
| N3 | C2 | N10 | H101 | 0.2° | 155.1° |
| N3 | C2 | N10 | H102 | 179.8° | 18.8° |
| C2 | N3 | C4 | C5 | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 179.6° | 180.0° |
| N3 | C4 | C5 | H5 | 0.4° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | N11 | 179.8° | 180.0° |
| H5 | C5 | C6 | C7 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| C6 | C7 | N11 | C12 | 16.9° | 179.8° |
| C6 | C7 | N11 | HN11 | 163.1° | 0.1° |
| H6 | C6 | C7 | N11 | 0.2° | 0.0° |
| C7 | N11 | C12 | HN11 | 180.0° | 179.9° |
| C7 | N11 | C12 | C13 | 178.5° | 179.9° |
| C7 | N11 | C12 | O19 | 1.8° | 1.4° |
| N11 | C12 | C13 | O19 | 179.7° | 178.8° |
| N11 | C12 | C13 | C14 | 153.0° | 179.9° |
| N11 | C12 | C13 | H131 | 87.0° | 59.7° |
| N11 | C12 | C13 | H132 | 34.3° | 56.4° |
| HN11 | N11 | C12 | C13 | 1.5° | 0.2° |
| HN11 | N11 | C12 | O19 | 178.2° | 178.5° |
| C12 | C13 | C14 | H131 | 120.0° | 119.1° |
| C12 | C13 | C14 | H132 | 118.7° | 123.3° |
| C12 | C13 | H131 | H132 | 118.8° | 117.4° |
| C12 | C13 | C14 | C15 | 173.5° | 176.5° |
| C12 | C13 | C14 | H141 | 53.5° | 60.0° |
| C12 | C13 | C14 | H142 | 65.9° | 56.1° |
| O19 | C12 | C13 | C14 | 27.3° | 1.2° |
| O19 | C12 | C13 | H131 | 92.7° | 119.0° |
| O19 | C12 | C13 | H132 | 146.0° | 124.8° |
| C14 | C13 | H131 | H132 | 118.7° | 119.2° |
| C13 | C14 | C15 | H141 | 120.0° | 123.6° |
| C13 | C14 | C15 | H142 | 120.6° | 120.3° |
| C13 | C14 | H141 | H142 | 120.6° | 117.6° |
| C13 | C14 | C15 | C16 | 176.6° | 176.4° |
| C13 | C14 | C15 | H151 | 63.4° | 61.6° |
| C13 | C14 | C15 | H152 | 57.4° | 57.0° |
| H131 | C13 | C14 | C15 | 66.5° | 57.4° |
| H131 | C13 | C14 | H141 | 173.5° | 179.2° |
| H131 | C13 | C14 | H142 | 54.1° | 63.1° |
| H132 | C13 | C14 | C15 | 54.8° | 60.2° |
| H132 | C13 | C14 | H141 | 65.2° | 63.3° |
| H132 | C13 | C14 | H142 | 175.4° | 179.3° |
| C15 | C14 | H141 | H142 | 120.6° | 117.7° |
| C14 | C15 | C16 | H151 | 120.0° | 123.9° |
| C14 | C15 | C16 | H152 | 119.2° | 121.1° |
| C14 | C15 | H151 | H152 | 119.2° | 121.1° |
| C14 | C15 | C16 | O17 | 89.1° | 3.9° |
| C14 | C15 | C16 | O18 | 91.0° | 176.7° |
| H141 | C14 | C15 | C16 | 56.6° | 60.0° |
| H141 | C14 | C15 | H151 | 176.6° | 62.0° |
| H141 | C14 | C15 | H152 | 62.6° | 179.4° |
| H142 | C14 | C15 | C16 | 62.8° | 56.1° |
| H142 | C14 | C15 | H151 | 57.2° | 178.1° |
| H142 | C14 | C15 | H152 | 178.0° | 63.3° |
| C16 | C15 | H151 | H152 | 119.2° | 115.9° |
| C15 | C16 | O17 | O18 | 179.8° | 179.3° |
| C15 | C16 | O18 | HO18 | 179.8° | 179.3° |
| H151 | C15 | C16 | O17 | 150.9° | 120.0° |
| H151 | C15 | C16 | O18 | 29.0° | 59.3° |
| H152 | C15 | C16 | O17 | 30.0° | 125.0° |
| H152 | C15 | C16 | O18 | 149.9° | 55.6° |
| O17 | C16 | O18 | HO18 | 0.0° | 0.0° |
