7B3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.35Å | 1.34Å | |
| N | C1 | doub | 1.32Å | 1.32Å | Aromatic |
| N | N1 | sing | 1.28Å | 1.34Å | Aromatic |
| C1 | C9 | sing | 1.46Å | 1.42Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.31Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C9 | C7 | doub | 1.37Å | 1.40Å | Aromatic |
| C9 | C3 | sing | 1.48Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.35Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| N2 | C6 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.5° | 117.0° |
| O | C | H10 | 109.5° | 109.4° |
| O | C | H11 | 109.5° | 109.5° |
| O | C | H12 | 109.5° | 109.5° |
| O | C1 | N | 118.3° | 121.0° |
| O | C1 | C9 | 116.3° | 121.0° |
| C1 | N | N1 | 119.5° | 124.1° |
| N | C1 | C9 | 125.4° | 117.9° |
| N | N1 | C2 | 119.5° | 125.2° |
| C1 | C9 | C7 | 138.7° | 137.5° |
| C1 | C9 | C3 | 112.9° | 116.5° |
| N1 | C2 | C3 | 122.9° | 119.4° |
| N1 | C2 | H13 | 118.6° | 120.3° |
| C8 | C7 | C9 | 129.0° | 125.7° |
| C8 | C7 | N2 | 124.9° | 125.7° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C7 | C9 | C3 | 108.3° | 106.0° |
| C9 | C7 | N2 | 106.1° | 108.6° |
| C9 | C3 | C2 | 119.8° | 116.8° |
| C9 | C3 | C4 | 108.8° | 105.7° |
| C7 | N2 | C4 | 109.9° | 111.1° |
| C7 | N2 | C6 | 125.4° | 124.5° |
| C2 | C3 | C4 | 131.3° | 137.5° |
| C3 | C2 | H13 | 118.5° | 120.3° |
| C3 | C4 | N2 | 106.8° | 108.6° |
| C3 | C4 | C5 | 128.4° | 125.8° |
| C4 | N2 | C6 | 124.7° | 124.5° |
| N2 | C4 | C5 | 124.8° | 125.7° |
| N2 | C6 | H4 | 109.5° | 109.5° |
| N2 | C6 | H5 | 109.4° | 109.5° |
| N2 | C6 | H6 | 109.5° | 109.5° |
| C4 | C5 | H1 | 109.5° | 109.5° |
| C4 | C5 | H2 | 109.5° | 109.4° |
| C4 | C5 | H3 | 109.4° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.4° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H6 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.4° | 109.5° |
| H7 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.4° | 109.5° |
| H10 | C | H11 | 109.4° | 109.5° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | N | 0.0° | 0.0° |
| C | O | C1 | C9 | 178.1° | 180.0° |
| O | C | H10 | H11 | 120.0° | 120.0° |
| O | C | H10 | H12 | 120.0° | 120.0° |
| O | C | H11 | H12 | 120.0° | 120.0° |
| O | C1 | N | C9 | 177.9° | 180.0° |
| O | C1 | N | N1 | 176.8° | 180.0° |
| O | C1 | C9 | C7 | 2.8° | 0.0° |
| O | C1 | C9 | C3 | 176.5° | 180.0° |
| C1 | O | C | H10 | 180.0° | 60.0° |
| C1 | O | C | H11 | 60.0° | 60.0° |
| C1 | O | C | H12 | 60.0° | 180.0° |
| C1 | N | N1 | C2 | 0.2° | 0.0° |
| N | C1 | C9 | C7 | 179.3° | 179.9° |
| N | C1 | C9 | C3 | 1.4° | 0.0° |
| N1 | N | C1 | C9 | 1.1° | 0.1° |
| N | N1 | C2 | C3 | 1.1° | 0.0° |
| N | N1 | C2 | H13 | 178.9° | 180.0° |
| C1 | C9 | C7 | C8 | 0.2° | 0.1° |
| C1 | C9 | C7 | C3 | 179.3° | 180.0° |
| C1 | C9 | C7 | N2 | 179.2° | 180.0° |
| C1 | C9 | C3 | C2 | 0.5° | 0.0° |
| C1 | C9 | C3 | C4 | 179.6° | 179.9° |
| N1 | C2 | C3 | C9 | 0.7° | 0.1° |
| N1 | C2 | C3 | H13 | 180.0° | 179.9° |
| N1 | C2 | C3 | C4 | 179.2° | 179.8° |
| C8 | C7 | C9 | N2 | 179.5° | 179.9° |
| C8 | C7 | C9 | C3 | 179.5° | 179.9° |
| C8 | C7 | N2 | C4 | 179.7° | 180.0° |
| C8 | C7 | N2 | C6 | 1.0° | 0.0° |
| C7 | C8 | H7 | H8 | 120.0° | 120.0° |
| C7 | C8 | H7 | H9 | 120.1° | 120.0° |
| C7 | C8 | H8 | H9 | 120.0° | 120.0° |
| C7 | C9 | C3 | C2 | 180.0° | 180.0° |
| C7 | C9 | C3 | C4 | 0.1° | 0.1° |
| C9 | C7 | N2 | C4 | 0.2° | 0.2° |
| C9 | C7 | N2 | C6 | 178.5° | 179.9° |
| C9 | C7 | C8 | H7 | 89.7° | 89.9° |
| C9 | C7 | C8 | H8 | 150.3° | 30.1° |
| C9 | C7 | C8 | H9 | 30.3° | 150.1° |
| C3 | C9 | C7 | N2 | 0.1° | 0.0° |
| C9 | C3 | C2 | C4 | 179.9° | 179.8° |
| C9 | C3 | C4 | N2 | 0.2° | 0.2° |
| C9 | C3 | C4 | C5 | 179.3° | 180.0° |
| C9 | C3 | C2 | H13 | 179.3° | 180.0° |
| C7 | N2 | C4 | C3 | 0.2° | 0.2° |
| C7 | N2 | C4 | C6 | 178.6° | 180.0° |
| C7 | N2 | C4 | C5 | 179.4° | 180.0° |
| C7 | N2 | C6 | H4 | 180.0° | 90.0° |
| C7 | N2 | C6 | H5 | 60.0° | 150.0° |
| C7 | N2 | C6 | H6 | 60.0° | 30.1° |
| N2 | C7 | C8 | H7 | 89.7° | 90.0° |
| N2 | C7 | C8 | H8 | 30.3° | 150.1° |
| N2 | C7 | C8 | H9 | 150.3° | 30.0° |
| C2 | C3 | C4 | N2 | 179.9° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.2° |
| C3 | C4 | N2 | C5 | 179.2° | 179.8° |
| C3 | C4 | N2 | C6 | 178.4° | 179.8° |
| C3 | C4 | C5 | H1 | 90.5° | 90.2° |
| C3 | C4 | C5 | H2 | 149.5° | 29.7° |
| C3 | C4 | C5 | H3 | 29.5° | 149.7° |
| C4 | C3 | C2 | H13 | 0.8° | 0.1° |
| N2 | C4 | C5 | H1 | 90.5° | 90.0° |
| N2 | C4 | C5 | H2 | 29.5° | 150.0° |
| N2 | C4 | C5 | H3 | 149.5° | 30.1° |
| C4 | N2 | C6 | H4 | 1.6° | 90.0° |
| C4 | N2 | C6 | H5 | 121.6° | 30.0° |
| C4 | N2 | C6 | H6 | 118.5° | 150.0° |
| C6 | N2 | C4 | C5 | 0.8° | 0.0° |
| N2 | C6 | H4 | H5 | 120.0° | 120.0° |
| N2 | C6 | H4 | H6 | 120.0° | 120.0° |
| N2 | C6 | H5 | H6 | 120.0° | 119.9° |
| C4 | C5 | H1 | H2 | 120.0° | 119.9° |
| C4 | C5 | H1 | H3 | 120.0° | 120.1° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | H5 | H6 | 120.0° | 120.0° |
| H7 | C8 | H8 | H9 | 120.0° | 120.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
