BZC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.34Å | 1.35Å | Aromatic |
| C1 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.37Å | Aromatic |
| C3 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | C19 | sing | 1.48Å | 1.51Å | Aromatic |
| N4 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C5 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C4 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C8 | sing | 1.47Å | 1.45Å | |
| C19 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C8 | N1 | sing | 1.35Å | 1.34Å | |
| C8 | O1 | doub | 1.22Å | 1.23Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| C11 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | O2 | sing | 1.36Å | 1.43Å | |
| C13 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| O2 | C18 | sing | 1.43Å | 1.42Å | |
| C15 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C5 | 106.9° | 107.3° |
| N2 | C1 | C4 | 132.1° | 133.4° |
| C1 | N2 | C3 | 109.7° | 109.8° |
| C5 | C1 | C4 | 121.1° | 119.3° |
| C1 | C5 | N4 | 107.4° | 106.2° |
| C1 | C5 | C7 | 118.7° | 120.0° |
| C1 | C4 | C2 | 119.3° | 119.5° |
| C1 | C4 | C8 | 121.0° | 120.3° |
| N2 | C3 | N4 | 107.4° | 109.7° |
| N2 | C3 | C19 | 122.5° | 125.2° |
| N4 | C3 | C19 | 130.0° | 125.1° |
| C3 | N4 | C5 | 108.6° | 107.0° |
| C3 | N4 | HN4 | 126.4° | 126.5° |
| C3 | C19 | C11 | 119.3° | 120.1° |
| C3 | C19 | C12 | 121.4° | 120.2° |
| C5 | N4 | HN4 | 124.9° | 126.5° |
| N4 | C5 | C7 | 133.9° | 133.8° |
| C5 | C7 | C6 | 120.2° | 120.2° |
| C5 | C7 | H7 | 119.4° | 119.9° |
| C6 | C7 | H7 | 120.4° | 119.9° |
| C7 | C6 | C2 | 121.3° | 120.7° |
| C7 | C6 | H6 | 119.5° | 119.7° |
| C2 | C4 | C8 | 119.7° | 120.2° |
| C4 | C2 | C6 | 119.3° | 120.3° |
| C4 | C2 | H2 | 120.6° | 119.9° |
| C4 | C8 | N1 | 121.0° | 120.0° |
| C4 | C8 | O1 | 120.4° | 120.0° |
| C11 | C19 | C12 | 119.3° | 119.7° |
| C19 | C11 | C13 | 119.9° | 119.8° |
| C19 | C11 | H11 | 120.2° | 120.0° |
| C19 | C12 | C17 | 121.2° | 120.0° |
| C19 | C12 | H12 | 119.6° | 120.0° |
| C6 | C2 | H2 | 120.1° | 119.8° |
| C2 | C6 | H6 | 119.2° | 119.6° |
| N1 | C8 | O1 | 118.6° | 120.0° |
| C8 | N1 | HN11 | 118.6° | 120.0° |
| C8 | N1 | HN12 | 121.1° | 120.0° |
| HN11 | N1 | HN12 | 120.3° | 120.0° |
| C13 | C11 | H11 | 119.8° | 120.1° |
| C11 | C13 | O2 | 122.0° | 120.0° |
| C11 | C13 | C15 | 119.9° | 120.0° |
| C17 | C12 | H12 | 119.2° | 120.0° |
| C12 | C17 | C15 | 118.7° | 120.2° |
| C12 | C17 | H17 | 120.9° | 119.9° |
| O2 | C13 | C15 | 118.1° | 120.0° |
| C13 | O2 | C18 | 120.1° | 106.8° |
| C13 | C15 | C17 | 121.0° | 120.2° |
| C13 | C15 | H15 | 119.8° | 119.9° |
| O2 | C18 | H181 | 120.1° | 109.5° |
| O2 | C18 | H182 | 108.4° | 109.5° |
| O2 | C18 | H183 | 108.4° | 109.5° |
| C17 | C15 | H15 | 119.2° | 119.9° |
| C15 | C17 | H17 | 120.4° | 119.9° |
| H181 | C18 | H182 | 108.4° | 109.5° |
| H181 | C18 | H183 | 108.3° | 109.4° |
| H182 | C18 | H183 | 101.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C5 | C4 | 180.0° | 179.6° |
| C1 | N2 | C3 | N4 | 0.0° | 0.5° |
| C1 | N2 | C3 | C19 | 179.5° | 179.8° |
| N2 | C1 | C5 | N4 | 0.0° | 0.3° |
| N2 | C1 | C5 | C7 | 179.9° | 179.7° |
| N2 | C1 | C4 | C2 | 179.8° | 179.6° |
| N2 | C1 | C4 | C8 | 1.6° | 0.5° |
| C5 | C1 | N2 | C3 | 0.0° | 0.5° |
| C1 | C5 | N4 | C3 | 0.0° | 0.0° |
| C1 | C5 | N4 | C7 | 179.8° | 180.0° |
| C1 | C5 | N4 | HN4 | 180.0° | 180.0° |
| C1 | C5 | C7 | C6 | 0.0° | 0.0° |
| C1 | C5 | C7 | H7 | 180.0° | 180.0° |
| C5 | C1 | C4 | C2 | 0.3° | 0.1° |
| C5 | C1 | C4 | C8 | 178.4° | 180.0° |
| C4 | C1 | N2 | C3 | 180.0° | 180.0° |
| C4 | C1 | C5 | N4 | 180.0° | 179.9° |
| C4 | C1 | C5 | C7 | 0.2° | 0.0° |
| C1 | C4 | C2 | C8 | 178.6° | 179.9° |
| C1 | C4 | C2 | C6 | 0.2° | 0.1° |
| C1 | C4 | C2 | H2 | 179.8° | 179.9° |
| C1 | C4 | C8 | N1 | 0.9° | 179.9° |
| C1 | C4 | C8 | O1 | 179.3° | 0.0° |
| N2 | C3 | N4 | C19 | 179.4° | 179.8° |
| N2 | C3 | N4 | C5 | 0.0° | 0.3° |
| N2 | C3 | N4 | HN4 | 180.0° | 179.7° |
| N2 | C3 | C19 | C11 | 22.2° | 39.9° |
| N2 | C3 | C19 | C12 | 156.0° | 140.3° |
| C3 | N4 | C5 | HN4 | 180.0° | 180.0° |
| C3 | N4 | C5 | C7 | 179.8° | 179.9° |
| N4 | C3 | C19 | C11 | 157.2° | 139.8° |
| N4 | C3 | C19 | C12 | 24.6° | 40.0° |
| C19 | C3 | N4 | C5 | 179.4° | 180.0° |
| C19 | C3 | N4 | HN4 | 0.6° | 0.1° |
| C3 | C19 | C11 | C12 | 178.3° | 179.8° |
| C3 | C19 | C11 | C13 | 177.9° | 179.7° |
| C3 | C19 | C11 | H11 | 2.1° | 0.2° |
| C3 | C19 | C12 | C17 | 177.8° | 180.0° |
| C3 | C19 | C12 | H12 | 2.3° | 0.0° |
| N4 | C5 | C7 | C6 | 179.8° | 179.9° |
| N4 | C5 | C7 | H7 | 0.1° | 0.0° |
| HN4 | N4 | C5 | C7 | 0.1° | 0.0° |
| C5 | C7 | C6 | H7 | 180.0° | 180.0° |
| C5 | C7 | C6 | C2 | 0.1° | 0.1° |
| C5 | C7 | C6 | H6 | 179.9° | 180.0° |
| C7 | C6 | C2 | C4 | 0.0° | 0.1° |
| C7 | C6 | C2 | H6 | 180.0° | 179.9° |
| C7 | C6 | C2 | H2 | 179.9° | 179.9° |
| H7 | C7 | C6 | C2 | 180.0° | 180.0° |
| H7 | C7 | C6 | H6 | 0.1° | 0.1° |
| C4 | C2 | C6 | H2 | 180.0° | 179.9° |
| C4 | C2 | C6 | H6 | 180.0° | 180.0° |
| C2 | C4 | C8 | N1 | 177.7° | 0.0° |
| C2 | C4 | C8 | O1 | 2.0° | 179.9° |
| C8 | C4 | C2 | C6 | 178.4° | 179.9° |
| C8 | C4 | C2 | H2 | 1.6° | 0.0° |
| C4 | C8 | N1 | O1 | 179.8° | 179.9° |
| C4 | C8 | N1 | HN11 | 0.2° | 180.0° |
| C4 | C8 | N1 | HN12 | 180.0° | 0.1° |
| C19 | C11 | C13 | H11 | 180.0° | 179.5° |
| C11 | C19 | C12 | C17 | 0.5° | 0.2° |
| C11 | C19 | C12 | H12 | 179.5° | 179.8° |
| C19 | C11 | C13 | O2 | 178.3° | 179.7° |
| C19 | C11 | C13 | C15 | 0.0° | 0.6° |
| C12 | C19 | C11 | C13 | 0.4° | 0.5° |
| C12 | C19 | C11 | H11 | 179.6° | 180.0° |
| C19 | C12 | C17 | H12 | 180.0° | 180.0° |
| C19 | C12 | C17 | C15 | 0.2° | 0.1° |
| C19 | C12 | C17 | H17 | 179.8° | 180.0° |
| H2 | C2 | C6 | H6 | 0.0° | 0.1° |
| C8 | N1 | HN11 | HN12 | 179.8° | 179.9° |
| O1 | C8 | N1 | HN11 | 180.0° | 0.1° |
| O1 | C8 | N1 | HN12 | 0.2° | 180.0° |
| C11 | C13 | O2 | C15 | 178.4° | 179.7° |
| C11 | C13 | O2 | C18 | 17.4° | 179.7° |
| C11 | C13 | C15 | C17 | 0.3° | 0.3° |
| C11 | C13 | C15 | H15 | 179.8° | 179.7° |
| H11 | C11 | C13 | O2 | 1.7° | 0.2° |
| H11 | C11 | C13 | C15 | 180.0° | 179.9° |
| C12 | C17 | C15 | C13 | 0.2° | 0.0° |
| C12 | C17 | C15 | H17 | 180.0° | 179.9° |
| C12 | C17 | C15 | H15 | 179.9° | 179.9° |
| H12 | C12 | C17 | C15 | 179.8° | 179.9° |
| H12 | C12 | C17 | H17 | 0.2° | 0.0° |
| O2 | C13 | C15 | C17 | 178.1° | 180.0° |
| O2 | C13 | C15 | H15 | 1.8° | 0.0° |
| C13 | O2 | C18 | H181 | 180.0° | 179.9° |
| C13 | O2 | C18 | H182 | 54.7° | 60.0° |
| C13 | O2 | C18 | H183 | 54.8° | 60.0° |
| C15 | C13 | O2 | C18 | 161.0° | 0.0° |
| C13 | C15 | C17 | H15 | 179.9° | 180.0° |
| C13 | C15 | C17 | H17 | 179.8° | 179.9° |
| O2 | C18 | H181 | H182 | 125.3° | 120.1° |
| O2 | C18 | H181 | H183 | 125.2° | 120.0° |
| O2 | C18 | H182 | H183 | 114.1° | 120.0° |
| H15 | C15 | C17 | H17 | 0.1° | 0.0° |
| H181 | C18 | H182 | H183 | 114.0° | 119.9° |
