3QM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C46 | C45 | doub | 1.38Å | 1.40Å | Aromatic |
| C46 | C47 | sing | 1.38Å | 1.41Å | Aromatic |
| C45 | C44 | sing | 1.38Å | 1.43Å | Aromatic |
| C47 | C48 | doub | 1.38Å | 1.39Å | Aromatic |
| C44 | C43 | sing | 1.51Å | 1.40Å | |
| C44 | C49 | doub | 1.38Å | 1.40Å | Aromatic |
| C43 | C41 | sing | 1.53Å | 1.57Å | |
| C48 | C49 | sing | 1.38Å | 1.39Å | Aromatic |
| C41 | C42 | sing | 1.53Å | 1.55Å | |
| C41 | N7 | sing | 1.46Å | 1.46Å | |
| N7 | O1 | doub | 1.22Å | 1.26Å | |
| C45 | H1 | sing | 1.08Å | 1.08Å | |
| C46 | H2 | sing | 1.08Å | 1.08Å | |
| C47 | H3 | sing | 1.08Å | 1.08Å | |
| C48 | H4 | sing | 1.08Å | 1.08Å | |
| C49 | H5 | sing | 1.08Å | 1.08Å | |
| C43 | H6 | sing | 1.09Å | 1.10Å | |
| C43 | H7 | sing | 1.09Å | 1.10Å | |
| C41 | H8 | sing | 1.09Å | 1.10Å | |
| C42 | H9 | sing | 1.09Å | 1.10Å | |
| C42 | H10 | sing | 1.09Å | 1.10Å | |
| C42 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C45 | C46 | C47 | 121.8° | 120.0° |
| C46 | C45 | C44 | 120.9° | 120.0° |
| C46 | C45 | H1 | 119.5° | 120.0° |
| C45 | C46 | H2 | 119.1° | 120.0° |
| C46 | C47 | C48 | 117.1° | 120.0° |
| C47 | C46 | H2 | 119.1° | 120.1° |
| C46 | C47 | H3 | 121.5° | 120.0° |
| C45 | C44 | C43 | 118.7° | 120.0° |
| C45 | C44 | C49 | 115.6° | 120.0° |
| C44 | C45 | H1 | 119.5° | 120.0° |
| C47 | C48 | C49 | 121.2° | 120.0° |
| C48 | C47 | H3 | 121.4° | 120.0° |
| C47 | C48 | H4 | 119.4° | 120.0° |
| C43 | C44 | C49 | 125.3° | 120.0° |
| C44 | C43 | C41 | 120.6° | 109.5° |
| C44 | C43 | H6 | 106.6° | 109.5° |
| C44 | C43 | H7 | 106.6° | 109.5° |
| C44 | C49 | C48 | 123.4° | 120.0° |
| C44 | C49 | H5 | 118.3° | 120.0° |
| C43 | C41 | C42 | 111.0° | 109.4° |
| C43 | C41 | N7 | 113.6° | 109.5° |
| C41 | C43 | H6 | 106.6° | 109.5° |
| C41 | C43 | H7 | 106.6° | 109.5° |
| C43 | C41 | H8 | 108.6° | 109.5° |
| C49 | C48 | H4 | 119.4° | 120.0° |
| C48 | C49 | H5 | 118.3° | 120.0° |
| C42 | C41 | N7 | 104.6° | 109.4° |
| C42 | C41 | H8 | 108.8° | 109.5° |
| C41 | C42 | H9 | 109.5° | 109.4° |
| C41 | C42 | H10 | 109.5° | 109.5° |
| C41 | C42 | H11 | 109.5° | 109.5° |
| C41 | N7 | O1 | 122.4° | 120.0° |
| N7 | C41 | H8 | 110.1° | 109.5° |
| H6 | C43 | H7 | 109.5° | 109.4° |
| H9 | C42 | H10 | 109.5° | 109.5° |
| H9 | C42 | H11 | 109.5° | 109.5° |
| H10 | C42 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C45 | C46 | C47 | H2 | 180.0° | 179.9° |
| C46 | C45 | C44 | H1 | 180.0° | 179.8° |
| C45 | C46 | C47 | C48 | 2.3° | 0.0° |
| C46 | C45 | C44 | C43 | 174.3° | 179.8° |
| C46 | C45 | C44 | C49 | 0.6° | 0.0° |
| C45 | C46 | C47 | H3 | 177.7° | 180.0° |
| C47 | C46 | C45 | C44 | 1.6° | 0.0° |
| C46 | C47 | C48 | H3 | 180.0° | 180.0° |
| C46 | C47 | C48 | C49 | 2.0° | 0.0° |
| C47 | C46 | C45 | H1 | 178.4° | 179.7° |
| C46 | C47 | C48 | H4 | 178.0° | 179.9° |
| C45 | C44 | C43 | C49 | 173.0° | 179.8° |
| C45 | C44 | C43 | C41 | 106.4° | 90.0° |
| C45 | C44 | C49 | C48 | 0.4° | 0.1° |
| C44 | C45 | C46 | H2 | 178.3° | 179.9° |
| C45 | C44 | C49 | H5 | 179.6° | 180.0° |
| C45 | C44 | C43 | H6 | 15.2° | 150.0° |
| C45 | C44 | C43 | H7 | 132.1° | 30.1° |
| C47 | C48 | C49 | C44 | 1.2° | 0.1° |
| C47 | C48 | C49 | H4 | 180.0° | 180.0° |
| C48 | C47 | C46 | H2 | 177.7° | 179.9° |
| C47 | C48 | C49 | H5 | 178.9° | 180.0° |
| C44 | C43 | C41 | H6 | 121.5° | 120.0° |
| C44 | C43 | C41 | H7 | 121.6° | 120.1° |
| C43 | C44 | C49 | C48 | 173.6° | 179.8° |
| C44 | C43 | C41 | C42 | 175.8° | 175.0° |
| C44 | C43 | C41 | N7 | 66.7° | 65.0° |
| C43 | C44 | C45 | H1 | 5.7° | 0.0° |
| C43 | C44 | C49 | H5 | 6.4° | 0.2° |
| C44 | C43 | H6 | H7 | 115.0° | 120.0° |
| C44 | C43 | C41 | H8 | 56.2° | 55.0° |
| C49 | C44 | C43 | C41 | 80.7° | 90.3° |
| C44 | C49 | C48 | H5 | 180.0° | 180.0° |
| C49 | C44 | C45 | H1 | 179.4° | 179.7° |
| C44 | C49 | C48 | H4 | 178.9° | 179.9° |
| C49 | C44 | C43 | H6 | 157.8° | 29.7° |
| C49 | C44 | C43 | H7 | 40.9° | 149.7° |
| C43 | C41 | C42 | N7 | 122.9° | 120.0° |
| C43 | C41 | C42 | H8 | 119.5° | 120.0° |
| C43 | C41 | N7 | H8 | 122.0° | 120.0° |
| C43 | C41 | N7 | O1 | 33.4° | 120.0° |
| C41 | C43 | H6 | H7 | 115.0° | 120.0° |
| C43 | C41 | C42 | H9 | 180.0° | 180.0° |
| C43 | C41 | C42 | H10 | 60.0° | 60.0° |
| C43 | C41 | C42 | H11 | 60.0° | 60.0° |
| C49 | C48 | C47 | H3 | 178.0° | 180.0° |
| C42 | C41 | N7 | H8 | 116.8° | 120.0° |
| C42 | C41 | N7 | O1 | 87.8° | 120.1° |
| C42 | C41 | C43 | H6 | 54.3° | 55.0° |
| C42 | C41 | C43 | H7 | 62.6° | 64.9° |
| C41 | C42 | H9 | H10 | 120.0° | 120.0° |
| C41 | C42 | H9 | H11 | 120.0° | 120.0° |
| C41 | C42 | H10 | H11 | 120.0° | 120.0° |
| N7 | C41 | C43 | H6 | 171.8° | 174.9° |
| N7 | C41 | C43 | H7 | 54.9° | 55.0° |
| N7 | C41 | C42 | H9 | 57.1° | 60.0° |
| N7 | C41 | C42 | H10 | 177.1° | 180.0° |
| N7 | C41 | C42 | H11 | 62.9° | 60.0° |
| O1 | N7 | C41 | H8 | 155.4° | 0.1° |
| H1 | C45 | C46 | H2 | 1.6° | 0.2° |
| H2 | C46 | C47 | H3 | 2.3° | 0.1° |
| H3 | C47 | C48 | H4 | 2.0° | 0.1° |
| H4 | C48 | C49 | H5 | 1.1° | 0.1° |
| H6 | C43 | C41 | H8 | 65.4° | 65.0° |
| H7 | C43 | C41 | H8 | 177.8° | 175.1° |
| H8 | C41 | C42 | H9 | 60.5° | 60.0° |
| H8 | C41 | C42 | H10 | 59.5° | 60.0° |
| H8 | C41 | C42 | H11 | 179.5° | 180.0° |
| H9 | C42 | H10 | H11 | 120.0° | 120.0° |
