47G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C6 | sing | 1.47Å | 1.49Å | |
| O | C2 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.37Å | |
| C1 | C | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| O | H7 | sing | 0.97Å | 0.95Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| N | H11 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C6 | C4 | 112.8° | 109.5° |
| N | C6 | H2 | 108.6° | 109.5° |
| N | C6 | H3 | 108.6° | 109.5° |
| C6 | N | H10 | 109.5° | 111.0° |
| C6 | N | H11 | 109.5° | 111.1° |
| O | C2 | C3 | 120.8° | 120.0° |
| O | C2 | C1 | 119.5° | 120.1° |
| C2 | O | H7 | 109.5° | 114.0° |
| C2 | C3 | C4 | 120.9° | 119.9° |
| C3 | C2 | C1 | 119.6° | 119.9° |
| C2 | C3 | H8 | 119.6° | 120.0° |
| C3 | C4 | C6 | 120.7° | 119.9° |
| C3 | C4 | C5 | 118.5° | 120.2° |
| C4 | C3 | H8 | 119.5° | 120.0° |
| C2 | C1 | O1 | 114.9° | 120.1° |
| C2 | C1 | C | 120.0° | 119.8° |
| C6 | C4 | C5 | 120.7° | 119.9° |
| C4 | C6 | H2 | 108.6° | 109.5° |
| C4 | C6 | H3 | 108.6° | 109.5° |
| C4 | C5 | C | 121.3° | 120.1° |
| C4 | C5 | H1 | 119.3° | 120.0° |
| O1 | C1 | C | 125.0° | 120.1° |
| C1 | O1 | C7 | 117.6° | 117.0° |
| C1 | C | C5 | 119.7° | 120.0° |
| C1 | C | H9 | 120.2° | 120.0° |
| C | C5 | H1 | 119.3° | 119.9° |
| C5 | C | H9 | 120.2° | 120.0° |
| O1 | C7 | H4 | 109.5° | 109.5° |
| O1 | C7 | H5 | 109.5° | 109.5° |
| O1 | C7 | H6 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H6 | 109.4° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H10 | N | H11 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C6 | C4 | C3 | 107.8° | 89.8° |
| N | C6 | C4 | H2 | 120.5° | 120.0° |
| N | C6 | C4 | H3 | 120.5° | 120.0° |
| N | C6 | C4 | C5 | 74.2° | 90.0° |
| N | C6 | H2 | H3 | 118.5° | 120.0° |
| C6 | N | H10 | H11 | 120.0° | 124.0° |
| O | C2 | C3 | C1 | 177.0° | 179.3° |
| O | C2 | C3 | C4 | 176.0° | 179.8° |
| O | C2 | C1 | O1 | 0.5° | 0.1° |
| O | C2 | C1 | C | 176.9° | 180.0° |
| O | C2 | C3 | H8 | 4.0° | 0.2° |
| C2 | C3 | C4 | H8 | 180.0° | 180.0° |
| C2 | C3 | C4 | C6 | 177.1° | 179.7° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C3 | C2 | C1 | O1 | 177.5° | 179.2° |
| C3 | C2 | C1 | C | 0.1° | 0.7° |
| C3 | C2 | O | H7 | 180.0° | 89.3° |
| C4 | C3 | C2 | C1 | 1.0° | 0.5° |
| C3 | C4 | C6 | C5 | 178.0° | 179.8° |
| C3 | C4 | C5 | C | 0.1° | 0.2° |
| C3 | C4 | C5 | H1 | 179.9° | 179.7° |
| C3 | C4 | C6 | H2 | 12.7° | 30.3° |
| C3 | C4 | C6 | H3 | 131.7° | 150.2° |
| C2 | C1 | O1 | C | 177.3° | 179.9° |
| C2 | C1 | C | C5 | 0.8° | 0.4° |
| C2 | C1 | O1 | C7 | 170.6° | 180.0° |
| C1 | C2 | O | H7 | 3.0° | 90.0° |
| C1 | C2 | C3 | H8 | 179.0° | 179.5° |
| C2 | C1 | C | H9 | 179.2° | 179.5° |
| C6 | C4 | C5 | C | 178.0° | 180.0° |
| C6 | C4 | C5 | H1 | 2.0° | 0.0° |
| C4 | C6 | H2 | H3 | 118.5° | 120.0° |
| C6 | C4 | C3 | H8 | 2.9° | 0.3° |
| C4 | C6 | N | H10 | 180.0° | 56.0° |
| C4 | C6 | N | H11 | 60.0° | 180.0° |
| C4 | C5 | C | C1 | 0.8° | 0.0° |
| C4 | C5 | C | H1 | 180.0° | 180.0° |
| C5 | C4 | C6 | H2 | 165.3° | 150.0° |
| C5 | C4 | C6 | H3 | 46.3° | 30.0° |
| C5 | C4 | C3 | H8 | 179.0° | 180.0° |
| C4 | C5 | C | H9 | 179.2° | 179.9° |
| O1 | C1 | C | C5 | 176.4° | 179.5° |
| C1 | O1 | C7 | H4 | 180.0° | 60.1° |
| C1 | O1 | C7 | H5 | 60.0° | 179.9° |
| C1 | O1 | C7 | H6 | 60.0° | 60.0° |
| O1 | C1 | C | H9 | 3.6° | 0.6° |
| C1 | C | C5 | H9 | 180.0° | 179.9° |
| C | C1 | O1 | C7 | 6.7° | 0.0° |
| C1 | C | C5 | H1 | 179.2° | 179.9° |
| O1 | C7 | H4 | H5 | 120.0° | 120.0° |
| O1 | C7 | H4 | H6 | 120.0° | 120.0° |
| O1 | C7 | H5 | H6 | 120.0° | 120.0° |
| H1 | C5 | C | H9 | 0.8° | 0.0° |
| H2 | C6 | N | H10 | 59.6° | 64.0° |
| H2 | C6 | N | H11 | 60.5° | 60.0° |
| H3 | C6 | N | H10 | 59.5° | 176.1° |
| H3 | C6 | N | H11 | 179.5° | 60.0° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
