HHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C10 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.35Å | Aromatic |
| N3 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.39Å | 1.37Å | |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C7 | sing | 1.40Å | 1.40Å | |
| C7 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| O1 | C1 | doub | 1.21Å | 1.26Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | O2 | sing | 1.34Å | 1.26Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N2 | C10 | 115.1° | 121.0° |
| N2 | C11 | N3 | 125.9° | 121.8° |
| N2 | C11 | H4 | 117.1° | 119.1° |
| N2 | C10 | C9 | 124.0° | 119.2° |
| N2 | C10 | H6 | 118.0° | 120.4° |
| C11 | N3 | C8 | 117.2° | 120.7° |
| N3 | C11 | H4 | 117.0° | 119.1° |
| C10 | C9 | C8 | 116.7° | 118.3° |
| C10 | C9 | H5 | 121.6° | 120.8° |
| C9 | C10 | H6 | 118.0° | 120.4° |
| N3 | C8 | C9 | 121.1° | 118.9° |
| N3 | C8 | N1 | 120.7° | 120.5° |
| C9 | C8 | N1 | 118.2° | 120.6° |
| C8 | C9 | H5 | 121.6° | 120.8° |
| C8 | N1 | C7 | 130.3° | 120.0° |
| C8 | N1 | H8 | 114.8° | 120.0° |
| C5 | C6 | C7 | 119.6° | 120.0° |
| C6 | C5 | C4 | 120.5° | 120.1° |
| C6 | C5 | H2 | 119.8° | 120.0° |
| C5 | C6 | H3 | 120.2° | 120.0° |
| C6 | C7 | N1 | 122.3° | 120.1° |
| C6 | C7 | C12 | 119.6° | 119.8° |
| C7 | C6 | H3 | 120.2° | 120.1° |
| C5 | C4 | C3 | 120.9° | 120.1° |
| C5 | C4 | H1 | 119.6° | 119.9° |
| C4 | C5 | H2 | 119.7° | 119.9° |
| N1 | C7 | C12 | 118.0° | 120.1° |
| C7 | N1 | H8 | 114.8° | 120.0° |
| C7 | C12 | C3 | 121.0° | 120.0° |
| C7 | C12 | H7 | 119.5° | 120.0° |
| C4 | C3 | C12 | 118.3° | 120.1° |
| C4 | C3 | C2 | 120.9° | 119.9° |
| C3 | C4 | H1 | 119.5° | 119.9° |
| C12 | C3 | C2 | 120.6° | 120.0° |
| C3 | C12 | H7 | 119.5° | 120.0° |
| C3 | C2 | C1 | 116.0° | 109.5° |
| C3 | C2 | H10 | 107.8° | 109.5° |
| C3 | C2 | H11 | 107.8° | 109.4° |
| O1 | C1 | C2 | 119.3° | 120.0° |
| O1 | C1 | O2 | 123.5° | 120.0° |
| C2 | C1 | O2 | 117.0° | 120.0° |
| C1 | C2 | H10 | 107.8° | 109.5° |
| C1 | C2 | H11 | 107.8° | 109.5° |
| C1 | O2 | H9 | 109.5° | 117.0° |
| H10 | C2 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C11 | N3 | H4 | 180.0° | 179.7° |
| C11 | N2 | C10 | C9 | 0.2° | 0.5° |
| N2 | C11 | N3 | C8 | 1.8° | 0.3° |
| C11 | N2 | C10 | H6 | 179.8° | 179.7° |
| C10 | N2 | C11 | N3 | 1.2° | 0.0° |
| N2 | C10 | C9 | H6 | 180.0° | 179.1° |
| N2 | C10 | C9 | C8 | 0.8° | 0.8° |
| C10 | N2 | C11 | H4 | 178.8° | 179.7° |
| N2 | C10 | C9 | H5 | 179.2° | 179.7° |
| C11 | N3 | C8 | C9 | 1.1° | 0.0° |
| C11 | N3 | C8 | N1 | 176.9° | 180.0° |
| C10 | C9 | C8 | N3 | 0.1° | 0.5° |
| C10 | C9 | C8 | H5 | 180.0° | 179.5° |
| C10 | C9 | C8 | N1 | 178.1° | 179.4° |
| N3 | C8 | C9 | N1 | 178.0° | 180.0° |
| N3 | C8 | N1 | C7 | 0.8° | 5.8° |
| C8 | N3 | C11 | H4 | 178.2° | 180.0° |
| N3 | C8 | C9 | H5 | 179.9° | 180.0° |
| N3 | C8 | N1 | H8 | 179.3° | 174.3° |
| C9 | C8 | N1 | C7 | 177.3° | 174.3° |
| C8 | C9 | C10 | H6 | 179.2° | 179.9° |
| C9 | C8 | N1 | H8 | 2.7° | 5.7° |
| C8 | N1 | C7 | C6 | 28.4° | 32.8° |
| C8 | N1 | C7 | H8 | 180.0° | 180.0° |
| C8 | N1 | C7 | C12 | 154.5° | 147.3° |
| N1 | C8 | C9 | H5 | 1.9° | 0.1° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | N1 | 178.3° | 180.0° |
| C5 | C6 | C7 | C12 | 1.1° | 0.1° |
| C6 | C5 | C4 | C3 | 2.4° | 0.1° |
| C6 | C5 | C4 | H1 | 177.5° | 179.8° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C7 | N1 | C12 | 177.2° | 179.9° |
| C6 | C7 | C12 | C3 | 0.1° | 0.1° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C7 | C12 | H7 | 179.9° | 180.0° |
| C6 | C7 | N1 | H8 | 151.6° | 147.1° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C12 | 3.6° | 0.1° |
| C5 | C4 | C3 | C2 | 179.6° | 179.8° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| N1 | C7 | C12 | C3 | 177.2° | 180.0° |
| N1 | C7 | C6 | H3 | 1.7° | 0.0° |
| N1 | C7 | C12 | H7 | 2.8° | 0.1° |
| C7 | C12 | C3 | C4 | 2.4° | 0.1° |
| C7 | C12 | C3 | H7 | 180.0° | 179.9° |
| C7 | C12 | C3 | C2 | 178.4° | 179.8° |
| C12 | C7 | C6 | H3 | 178.9° | 179.9° |
| C12 | C7 | N1 | H8 | 25.5° | 32.8° |
| C4 | C3 | C12 | C2 | 176.0° | 179.9° |
| C4 | C3 | C2 | C1 | 84.9° | 89.9° |
| C3 | C4 | C5 | H2 | 177.5° | 180.0° |
| C4 | C3 | C12 | H7 | 177.6° | 180.0° |
| C4 | C3 | C2 | H10 | 36.0° | 150.0° |
| C4 | C3 | C2 | H11 | 154.1° | 30.1° |
| C12 | C3 | C2 | C1 | 99.2° | 90.2° |
| C12 | C3 | C4 | H1 | 176.4° | 179.8° |
| C12 | C3 | C2 | H10 | 139.8° | 29.9° |
| C12 | C3 | C2 | H11 | 21.7° | 149.8° |
| C3 | C2 | C1 | O1 | 14.1° | 0.0° |
| C3 | C2 | C1 | H10 | 120.9° | 120.0° |
| C3 | C2 | C1 | H11 | 120.9° | 120.0° |
| C3 | C2 | C1 | O2 | 169.7° | 180.0° |
| C2 | C3 | C4 | H1 | 0.4° | 0.1° |
| C2 | C3 | C12 | H7 | 1.6° | 0.1° |
| C3 | C2 | H10 | H11 | 117.0° | 119.9° |
| O1 | C1 | C2 | O2 | 176.1° | 180.0° |
| O1 | C1 | O2 | H9 | 0.0° | 0.0° |
| O1 | C1 | C2 | H10 | 135.0° | 120.0° |
| O1 | C1 | C2 | H11 | 106.8° | 120.0° |
| C2 | C1 | O2 | H9 | 176.0° | 180.0° |
| C1 | C2 | H10 | H11 | 117.1° | 120.0° |
| O2 | C1 | C2 | H10 | 48.8° | 59.9° |
| O2 | C1 | C2 | H11 | 69.3° | 60.0° |
| H1 | C4 | C5 | H2 | 2.5° | 0.3° |
| H2 | C5 | C6 | H3 | 0.0° | 0.0° |
| H5 | C9 | C10 | H6 | 0.8° | 0.6° |
