0QA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| O1 | C6 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.47Å | 1.50Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| N1 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| C9 | N2 | sing | 1.46Å | 1.47Å | |
| N2 | C10 | sing | 1.47Å | 1.48Å | |
| N2 | N3 | sing | 1.29Å | 1.34Å | |
| N3 | O2 | doub | 1.22Å | 1.22Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.3° | 119.3° |
| C2 | C1 | C5 | 118.5° | 118.3° |
| C2 | C1 | H10 | 120.8° | 120.8° |
| C1 | C2 | H11 | 120.3° | 120.3° |
| C2 | C3 | N1 | 121.5° | 121.1° |
| C3 | C2 | H11 | 120.3° | 120.3° |
| C2 | C3 | H12 | 119.3° | 119.4° |
| C1 | C5 | C6 | 120.1° | 120.6° |
| C1 | C5 | C4 | 119.5° | 118.9° |
| C5 | C1 | H10 | 120.8° | 120.9° |
| C3 | N1 | C4 | 120.7° | 121.9° |
| N1 | C3 | H12 | 119.2° | 119.4° |
| O1 | C6 | C5 | 120.0° | 120.0° |
| O1 | C6 | C7 | 120.6° | 120.0° |
| C6 | C5 | C4 | 120.3° | 120.6° |
| C5 | C6 | C7 | 119.3° | 120.0° |
| C5 | C4 | N1 | 120.5° | 120.5° |
| C5 | C4 | H13 | 119.7° | 119.8° |
| C6 | C7 | C8 | 110.3° | 109.5° |
| C6 | C7 | H8 | 109.3° | 109.4° |
| C6 | C7 | H9 | 109.3° | 109.5° |
| N1 | C4 | H13 | 119.8° | 119.7° |
| C7 | C8 | C9 | 107.3° | 109.5° |
| C7 | C8 | H6 | 110.0° | 109.5° |
| C7 | C8 | H7 | 110.0° | 109.5° |
| C8 | C7 | H8 | 109.3° | 109.5° |
| C8 | C7 | H9 | 109.3° | 109.5° |
| C8 | C9 | N2 | 114.9° | 109.5° |
| C8 | C9 | H4 | 108.1° | 109.5° |
| C8 | C9 | H5 | 108.1° | 109.5° |
| C9 | C8 | H6 | 110.0° | 109.5° |
| C9 | C8 | H7 | 110.0° | 109.5° |
| C9 | N2 | C10 | 111.0° | 120.0° |
| C9 | N2 | N3 | 106.0° | 120.0° |
| N2 | C9 | H4 | 108.1° | 109.5° |
| N2 | C9 | H5 | 108.1° | 109.5° |
| C10 | N2 | N3 | 108.6° | 120.0° |
| N2 | C10 | H1 | 109.5° | 109.4° |
| N2 | C10 | H2 | 109.5° | 109.4° |
| N2 | C10 | H3 | 109.4° | 109.5° |
| N2 | N3 | O2 | 124.4° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.4° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C2 | C1 | C5 | H10 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 1.9° | 0.0° |
| C2 | C1 | C5 | C6 | 178.8° | 180.0° |
| C2 | C1 | C5 | C4 | 1.4° | 0.3° |
| C1 | C2 | C3 | H12 | 178.0° | 180.0° |
| C3 | C2 | C1 | C5 | 0.2° | 0.1° |
| C2 | C3 | N1 | H12 | 180.0° | 179.9° |
| C2 | C3 | N1 | C4 | 2.0° | 0.3° |
| C3 | C2 | C1 | H10 | 179.8° | 180.0° |
| C1 | C5 | C6 | O1 | 15.7° | 0.4° |
| C1 | C5 | C6 | C4 | 177.4° | 179.7° |
| C1 | C5 | C6 | C7 | 161.2° | 179.7° |
| C1 | C5 | C4 | N1 | 1.4° | 0.6° |
| C5 | C1 | C2 | H11 | 179.8° | 180.0° |
| C1 | C5 | C4 | H13 | 178.6° | 179.7° |
| C3 | N1 | C4 | C5 | 0.3° | 0.6° |
| N1 | C3 | C2 | H11 | 178.1° | 180.0° |
| C3 | N1 | C4 | H13 | 179.7° | 179.7° |
| O1 | C6 | C5 | C7 | 176.9° | 179.9° |
| O1 | C6 | C5 | C4 | 166.9° | 180.0° |
| O1 | C6 | C7 | C8 | 69.6° | 0.1° |
| O1 | C6 | C7 | H8 | 170.3° | 120.0° |
| O1 | C6 | C7 | H9 | 50.6° | 120.0° |
| C6 | C5 | C4 | N1 | 178.8° | 179.8° |
| C5 | C6 | C7 | C8 | 113.6° | 180.0° |
| C5 | C6 | C7 | H8 | 6.5° | 60.1° |
| C5 | C6 | C7 | H9 | 126.3° | 59.9° |
| C6 | C5 | C1 | H10 | 1.1° | 0.1° |
| C6 | C5 | C4 | H13 | 1.2° | 0.0° |
| C4 | C5 | C6 | C7 | 16.2° | 0.1° |
| C5 | C4 | N1 | H13 | 180.0° | 179.7° |
| C4 | C5 | C1 | H10 | 178.5° | 179.8° |
| C6 | C7 | C8 | H8 | 120.2° | 119.9° |
| C6 | C7 | C8 | H9 | 120.1° | 120.0° |
| C6 | C7 | C8 | C9 | 104.5° | 180.0° |
| C6 | C7 | C8 | H6 | 15.2° | 60.1° |
| C6 | C7 | C8 | H7 | 135.9° | 59.9° |
| C6 | C7 | H8 | H9 | 119.7° | 120.0° |
| C4 | N1 | C3 | H12 | 178.0° | 179.8° |
| C7 | C8 | C9 | H6 | 119.7° | 120.0° |
| C7 | C8 | C9 | H7 | 119.7° | 120.0° |
| C7 | C8 | C9 | N2 | 150.5° | 180.0° |
| C7 | C8 | C9 | H4 | 29.6° | 60.0° |
| C7 | C8 | C9 | H5 | 88.8° | 60.0° |
| C7 | C8 | H6 | H7 | 121.1° | 120.0° |
| C8 | C7 | H8 | H9 | 119.6° | 120.0° |
| C8 | C9 | N2 | H4 | 120.8° | 120.0° |
| C8 | C9 | N2 | H5 | 120.8° | 120.0° |
| C8 | C9 | N2 | C10 | 116.4° | 85.0° |
| C8 | C9 | N2 | N3 | 126.0° | 95.0° |
| C8 | C9 | H4 | H5 | 117.5° | 120.0° |
| C9 | C8 | H6 | H7 | 121.0° | 120.0° |
| C9 | C8 | C7 | H8 | 135.4° | 60.0° |
| C9 | C8 | C7 | H9 | 15.7° | 60.0° |
| C9 | N2 | C10 | N3 | 116.1° | 180.0° |
| C9 | N2 | N3 | O2 | 124.4° | 180.0° |
| C9 | N2 | C10 | H1 | 180.0° | 90.0° |
| C9 | N2 | C10 | H2 | 60.0° | 30.0° |
| C9 | N2 | C10 | H3 | 60.0° | 150.0° |
| N2 | C9 | H4 | H5 | 117.5° | 120.0° |
| N2 | C9 | C8 | H6 | 89.9° | 60.0° |
| N2 | C9 | C8 | H7 | 30.8° | 60.0° |
| C10 | N2 | N3 | O2 | 5.1° | 0.1° |
| N2 | C10 | H1 | H2 | 120.0° | 119.9° |
| N2 | C10 | H1 | H3 | 120.0° | 120.0° |
| N2 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | N2 | C9 | H4 | 122.8° | 35.1° |
| C10 | N2 | C9 | H5 | 4.4° | 155.0° |
| N3 | N2 | C10 | H1 | 64.0° | 90.0° |
| N3 | N2 | C10 | H2 | 56.1° | 150.0° |
| N3 | N2 | C10 | H3 | 176.1° | 30.0° |
| N3 | N2 | C9 | H4 | 5.1° | 145.0° |
| N3 | N2 | C9 | H5 | 113.2° | 25.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.1° |
| H4 | C9 | C8 | H6 | 149.3° | 180.0° |
| H4 | C9 | C8 | H7 | 90.0° | 60.0° |
| H5 | C9 | C8 | H6 | 30.9° | 60.0° |
| H5 | C9 | C8 | H7 | 151.6° | 180.0° |
| H6 | C8 | C7 | H8 | 105.0° | NaN° |
| H6 | C8 | C7 | H9 | 135.3° | 60.0° |
| H7 | C8 | C7 | H8 | 15.7° | 60.0° |
| H7 | C8 | C7 | H9 | 104.0° | 180.0° |
| H10 | C1 | C2 | H11 | 0.1° | 0.1° |
| H11 | C2 | C3 | H12 | 1.9° | 0.1° |
