H47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C8 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | doub | 1.35Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.42Å | 1.39Å | Aromatic |
| C11 | O2 | sing | 1.34Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | N1 | sing | 1.35Å | 1.36Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C9 | N1 | sing | 1.40Å | 1.40Å | |
| C9 | N2 | doub | 1.31Å | 1.30Å | Aromatic |
| O2 | N2 | sing | 1.21Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C8 | C7 | 121.7° | 120.0° |
| O3 | C8 | N1 | 123.1° | 120.0° |
| C11 | C10 | C9 | 107.2° | 103.9° |
| C10 | C11 | O2 | 107.6° | 106.6° |
| C11 | C10 | H6 | 126.4° | 128.0° |
| C10 | C11 | H11 | 126.2° | 126.7° |
| C10 | C9 | N1 | 125.7° | 126.8° |
| C10 | C9 | N2 | 110.7° | 106.2° |
| C9 | C10 | H6 | 126.4° | 128.1° |
| C11 | O2 | N2 | 109.3° | 111.7° |
| O2 | C11 | H11 | 126.2° | 126.7° |
| C7 | C8 | N1 | 115.2° | 120.0° |
| C8 | C7 | C6 | 112.0° | 109.5° |
| C8 | C7 | H4 | 108.8° | 109.5° |
| C8 | C7 | H5 | 108.8° | 109.5° |
| C8 | N1 | C9 | 124.3° | 120.0° |
| C8 | N1 | H1 | 117.9° | 120.0° |
| C7 | C6 | C5 | 121.5° | 120.0° |
| C7 | C6 | C12 | 119.5° | 120.0° |
| C6 | C7 | H4 | 108.8° | 109.5° |
| C6 | C7 | H5 | 108.9° | 109.5° |
| N1 | C9 | N2 | 123.6° | 126.9° |
| C9 | N1 | H1 | 117.9° | 119.9° |
| C9 | N2 | O2 | 105.2° | 111.5° |
| C6 | C5 | C4 | 120.3° | 120.1° |
| C5 | C6 | C12 | 119.0° | 120.1° |
| C6 | C5 | H3 | 119.9° | 119.9° |
| C5 | C4 | C3 | 120.4° | 120.1° |
| C5 | C4 | H2 | 119.8° | 120.0° |
| C4 | C5 | H3 | 119.9° | 120.0° |
| C6 | C12 | C2 | 120.9° | 119.9° |
| C6 | C12 | H12 | 119.6° | 120.0° |
| C4 | C3 | C2 | 119.6° | 119.9° |
| C3 | C4 | H2 | 119.8° | 120.0° |
| C4 | C3 | H10 | 120.2° | 120.0° |
| C12 | C2 | C3 | 119.8° | 119.9° |
| C12 | C2 | O1 | 115.8° | 120.0° |
| C2 | C12 | H12 | 119.5° | 120.1° |
| C3 | C2 | O1 | 124.3° | 120.0° |
| C2 | C3 | H10 | 120.2° | 120.0° |
| C2 | O1 | C1 | 119.2° | 117.0° |
| O1 | C1 | H7 | 109.5° | 109.5° |
| O1 | C1 | H8 | 109.5° | 109.5° |
| O1 | C1 | H9 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C8 | C7 | N1 | 178.3° | 180.0° |
| O3 | C8 | C7 | C6 | 81.4° | 0.0° |
| O3 | C8 | N1 | C9 | 2.4° | 0.2° |
| O3 | C8 | N1 | H1 | 177.6° | 179.9° |
| O3 | C8 | C7 | H4 | 39.0° | 120.0° |
| O3 | C8 | C7 | H5 | 158.2° | 120.0° |
| C11 | C10 | C9 | H6 | 180.0° | 179.8° |
| C10 | C11 | O2 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | N1 | 179.5° | 180.0° |
| C11 | C10 | C9 | N2 | 0.5° | 0.0° |
| C10 | C11 | O2 | N2 | 0.5° | 0.0° |
| C9 | C10 | C11 | O2 | 0.0° | 0.0° |
| C10 | C9 | N1 | C8 | 20.4° | 0.2° |
| C10 | C9 | N1 | N2 | 179.9° | 180.0° |
| C10 | C9 | N2 | O2 | 0.7° | 0.0° |
| C10 | C9 | N1 | H1 | 159.6° | 179.9° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C11 | O2 | N2 | C9 | 0.7° | 0.0° |
| O2 | C11 | C10 | H6 | 179.9° | 179.7° |
| C8 | C7 | C6 | H4 | 120.4° | 120.0° |
| C8 | C7 | C6 | H5 | 120.4° | 120.0° |
| C7 | C8 | N1 | C9 | 175.9° | 179.8° |
| C8 | C7 | C6 | C5 | 102.3° | 90.0° |
| C8 | C7 | C6 | C12 | 78.2° | 90.0° |
| C7 | C8 | N1 | H1 | 4.1° | 0.1° |
| C8 | C7 | H4 | H5 | 118.8° | 120.0° |
| N1 | C8 | C7 | C6 | 100.4° | 180.0° |
| C8 | N1 | C9 | H1 | 180.0° | 179.8° |
| C8 | N1 | C9 | N2 | 159.5° | 179.7° |
| N1 | C8 | C7 | H4 | 139.3° | 60.0° |
| N1 | C8 | C7 | H5 | 20.0° | 60.0° |
| C7 | C6 | C5 | C12 | 179.5° | 179.9° |
| C7 | C6 | C5 | C4 | 179.9° | 180.0° |
| C7 | C6 | C12 | C2 | 179.2° | 179.7° |
| C7 | C6 | C5 | H3 | 0.1° | 0.0° |
| C6 | C7 | H4 | H5 | 118.9° | 120.0° |
| C7 | C6 | C12 | H12 | 0.8° | 0.0° |
| N1 | C9 | N2 | O2 | 179.2° | 180.0° |
| N1 | C9 | C10 | H6 | 0.5° | 0.3° |
| N2 | C9 | N1 | H1 | 20.5° | 0.1° |
| N2 | C9 | C10 | H6 | 179.6° | 179.8° |
| N2 | O2 | C11 | H11 | 179.6° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C6 | C12 | C2 | 0.3° | 0.2° |
| C6 | C5 | C4 | H2 | 179.8° | 179.7° |
| C5 | C6 | C7 | H4 | 18.1° | 149.9° |
| C5 | C6 | C7 | H5 | 137.4° | 30.0° |
| C5 | C6 | C12 | H12 | 179.7° | 179.9° |
| C4 | C5 | C6 | C12 | 0.4° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.8° | 0.3° |
| C5 | C4 | C3 | H10 | 179.1° | 179.7° |
| C6 | C12 | C2 | H12 | 180.0° | 179.7° |
| C6 | C12 | C2 | C3 | 1.3° | 0.5° |
| C6 | C12 | C2 | O1 | 179.1° | 179.9° |
| C12 | C6 | C5 | H3 | 179.6° | 179.9° |
| C12 | C6 | C7 | H4 | 161.4° | 30.0° |
| C12 | C6 | C7 | H5 | 42.2° | 150.0° |
| C4 | C3 | C2 | C12 | 1.6° | 0.5° |
| C4 | C3 | C2 | H10 | 180.0° | 180.0° |
| C4 | C3 | C2 | O1 | 179.2° | 180.0° |
| C3 | C4 | C5 | H3 | 179.8° | 180.0° |
| C12 | C2 | C3 | O1 | 177.6° | 179.4° |
| C12 | C2 | O1 | C1 | 103.6° | 179.4° |
| C12 | C2 | C3 | H10 | 178.4° | 179.4° |
| C3 | C2 | O1 | C1 | 78.7° | 0.0° |
| C2 | C3 | C4 | H2 | 179.2° | 180.0° |
| C3 | C2 | C12 | H12 | 178.7° | 179.7° |
| C2 | O1 | C1 | H7 | 180.0° | 180.0° |
| C2 | O1 | C1 | H8 | 60.0° | 60.0° |
| C2 | O1 | C1 | H9 | 60.0° | 60.0° |
| O1 | C2 | C3 | H10 | 0.8° | 0.0° |
| O1 | C2 | C12 | H12 | 0.9° | 0.3° |
| O1 | C1 | H7 | H8 | 120.0° | 120.0° |
| O1 | C1 | H7 | H9 | 120.0° | 120.0° |
| O1 | C1 | H8 | H9 | 120.0° | 119.9° |
| H2 | C4 | C5 | H3 | 0.2° | 0.3° |
| H2 | C4 | C3 | H10 | 0.8° | 0.0° |
| H6 | C10 | C11 | H11 | 0.0° | 0.2° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
