5QB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | N | sing | 1.35Å | 1.34Å | |
| C2 | N | sing | 1.46Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| O | C9 | sing | 1.43Å | 1.43Å | |
| O | C8 | sing | 1.36Å | 1.37Å | |
| C3 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| O1 | C4 | sing | 1.36Å | 1.37Å | |
| O1 | C10 | sing | 1.43Å | 1.43Å | |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C | 121.8° | 120.0° |
| O2 | C1 | N | 121.9° | 120.0° |
| C | C1 | N | 116.3° | 120.0° |
| C1 | C | H7 | 109.5° | 109.4° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.4° |
| C1 | N | C2 | 123.0° | 120.0° |
| C1 | N | H10 | 118.5° | 120.0° |
| N | C2 | C3 | 111.3° | 109.5° |
| C2 | N | H10 | 118.5° | 120.0° |
| N | C2 | H11 | 109.0° | 109.5° |
| N | C2 | H12 | 109.0° | 109.5° |
| C2 | C3 | C8 | 120.7° | 120.1° |
| C2 | C3 | C4 | 121.5° | 120.1° |
| C3 | C2 | H11 | 109.0° | 109.5° |
| C3 | C2 | H12 | 109.0° | 109.5° |
| C9 | O | C8 | 118.0° | 117.0° |
| O | C9 | H13 | 109.5° | 109.4° |
| O | C9 | H14 | 109.5° | 109.4° |
| O | C9 | H15 | 109.5° | 109.5° |
| O | C8 | C3 | 114.8° | 120.0° |
| O | C8 | C7 | 124.2° | 120.1° |
| C8 | C3 | C4 | 117.8° | 119.9° |
| C3 | C8 | C7 | 121.0° | 119.9° |
| C3 | C4 | O1 | 115.3° | 120.0° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C4 | O1 | C10 | 117.7° | 117.0° |
| O1 | C4 | C5 | 123.6° | 120.0° |
| O1 | C10 | H4 | 109.5° | 109.5° |
| O1 | C10 | H5 | 109.5° | 109.5° |
| O1 | C10 | H6 | 109.5° | 109.5° |
| C8 | C7 | C6 | 119.7° | 120.1° |
| C8 | C7 | H3 | 120.2° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | H1 | 120.1° | 120.0° |
| C7 | C6 | C5 | 120.6° | 120.1° |
| C7 | C6 | H2 | 119.7° | 119.9° |
| C6 | C7 | H3 | 120.2° | 119.9° |
| C6 | C5 | H1 | 120.1° | 120.0° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| H4 | C10 | H5 | 109.5° | 109.4° |
| H4 | C10 | H6 | 109.4° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.4° |
| H13 | C9 | H14 | 109.5° | 109.4° |
| H13 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C | N | 179.9° | 180.0° |
| O2 | C1 | N | C2 | 8.5° | 0.0° |
| O2 | C1 | C | H7 | 0.0° | 90.0° |
| O2 | C1 | C | H8 | 120.0° | 150.0° |
| O2 | C1 | C | H9 | 120.0° | 30.0° |
| O2 | C1 | N | H10 | 171.5° | 179.9° |
| C | C1 | N | C2 | 171.5° | 180.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 119.9° |
| C | C1 | N | H10 | 8.5° | 0.0° |
| C1 | N | C2 | H10 | 180.0° | 179.9° |
| C1 | N | C2 | C3 | 158.4° | 180.0° |
| N | C1 | C | H7 | 179.9° | 90.0° |
| N | C1 | C | H8 | 60.1° | 30.0° |
| N | C1 | C | H9 | 59.9° | 150.0° |
| C1 | N | C2 | H11 | 81.4° | 60.0° |
| C1 | N | C2 | H12 | 38.1° | 60.0° |
| N | C2 | C3 | H11 | 120.3° | 120.0° |
| N | C2 | C3 | H12 | 120.3° | 120.0° |
| N | C2 | C3 | C8 | 83.5° | 90.0° |
| N | C2 | C3 | C4 | 98.7° | 90.0° |
| N | C2 | H11 | H12 | 119.2° | 120.0° |
| C2 | C3 | C8 | O | 2.4° | 0.0° |
| C2 | C3 | C8 | C4 | 177.8° | 180.0° |
| C2 | C3 | C4 | O1 | 4.7° | 0.2° |
| C2 | C3 | C8 | C7 | 177.0° | 180.0° |
| C2 | C3 | C4 | C5 | 176.4° | 180.0° |
| C3 | C2 | N | H10 | 21.6° | 0.1° |
| C3 | C2 | H11 | H12 | 119.2° | 120.0° |
| C9 | O | C8 | C3 | 168.4° | 180.0° |
| C9 | O | C8 | C7 | 12.3° | 0.0° |
| O | C9 | H13 | H14 | 120.0° | 119.9° |
| O | C9 | H13 | H15 | 120.0° | 120.0° |
| O | C9 | H14 | H15 | 120.0° | 120.0° |
| O | C8 | C3 | C7 | 179.4° | 180.0° |
| O | C8 | C3 | C4 | 179.8° | 180.0° |
| O | C8 | C7 | C6 | 179.2° | 180.0° |
| O | C8 | C7 | H3 | 0.8° | 0.0° |
| C8 | O | C9 | H13 | 180.0° | 180.0° |
| C8 | O | C9 | H14 | 60.0° | 60.1° |
| C8 | O | C9 | H15 | 60.0° | 60.0° |
| C8 | C3 | C4 | O1 | 177.5° | 179.8° |
| C8 | C3 | C4 | C5 | 1.4° | 0.0° |
| C3 | C8 | C7 | C6 | 0.1° | 0.0° |
| C3 | C8 | C7 | H3 | 179.9° | 179.9° |
| C8 | C3 | C2 | H11 | 156.2° | 30.0° |
| C8 | C3 | C2 | H12 | 36.7° | 150.0° |
| C3 | C4 | O1 | C5 | 178.9° | 179.8° |
| C3 | C4 | O1 | C10 | 124.0° | 179.8° |
| C4 | C3 | C8 | C7 | 0.9° | 0.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C3 | C4 | C5 | H1 | 179.0° | 180.0° |
| C4 | C3 | C2 | H11 | 21.6° | 150.0° |
| C4 | C3 | C2 | H12 | 141.0° | 30.0° |
| O1 | C4 | C5 | C6 | 177.9° | 179.8° |
| O1 | C4 | C5 | H1 | 2.1° | 0.2° |
| C4 | O1 | C10 | H4 | 180.0° | 59.9° |
| C4 | O1 | C10 | H5 | 60.0° | 60.0° |
| C4 | O1 | C10 | H6 | 60.0° | 179.9° |
| C10 | O1 | C4 | C5 | 54.9° | 0.0° |
| O1 | C10 | H4 | H5 | 120.0° | 119.9° |
| O1 | C10 | H4 | H6 | 120.0° | 120.1° |
| O1 | C10 | H5 | H6 | 120.0° | 120.1° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.6° | 0.0° |
| C8 | C7 | C6 | H2 | 179.4° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H2 | 179.9° | 180.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 179.9° | 180.0° |
| C5 | C6 | C7 | H3 | 179.4° | 180.0° |
| H1 | C5 | C6 | H2 | 0.1° | 0.0° |
| H2 | C6 | C7 | H3 | 0.6° | 0.1° |
| H4 | C10 | H5 | H6 | 119.9° | 120.0° |
| H7 | C | H8 | H9 | 120.0° | 120.1° |
| H10 | N | C2 | H11 | 98.6° | 119.9° |
| H10 | N | C2 | H12 | 141.9° | 120.1° |
| H13 | C9 | H14 | H15 | 120.0° | 120.1° |
