WRD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| C1 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | C5 | 118.9° | 119.7° |
| O1 | C6 | C7 | 120.1° | 119.8° |
| C6 | O1 | H12 | 109.5° | 114.0° |
| C6 | C5 | C4 | 119.4° | 119.7° |
| C5 | C6 | C7 | 121.0° | 120.4° |
| C6 | C5 | H5 | 120.3° | 120.2° |
| C5 | C4 | C3 | 120.8° | 119.8° |
| C5 | C4 | H4 | 119.6° | 120.1° |
| C4 | C5 | H5 | 120.3° | 120.1° |
| C6 | C7 | C8 | 120.2° | 117.7° |
| C6 | C7 | C2 | 118.8° | 119.7° |
| C4 | C3 | C2 | 120.8° | 120.6° |
| C3 | C4 | H4 | 119.6° | 120.1° |
| C4 | C3 | H11 | 119.6° | 119.7° |
| C8 | C7 | C2 | 120.9° | 122.6° |
| C7 | C8 | C9 | 114.2° | 110.6° |
| C7 | C8 | H6 | 108.3° | 109.2° |
| C7 | C8 | H7 | 108.3° | 109.2° |
| C7 | C2 | C3 | 119.2° | 119.7° |
| C7 | C2 | C1 | 121.6° | 122.5° |
| C3 | C2 | C1 | 119.1° | 117.7° |
| C2 | C3 | H11 | 119.6° | 119.7° |
| C8 | C9 | C10 | 109.4° | 108.4° |
| C9 | C8 | H6 | 108.3° | 109.3° |
| C9 | C8 | H7 | 108.3° | 109.2° |
| C8 | C9 | H13 | 109.5° | 109.7° |
| C8 | C9 | H14 | 109.5° | 109.7° |
| C2 | C1 | N1 | 109.2° | 109.2° |
| C2 | C1 | C10 | 111.4° | 110.6° |
| C2 | C1 | H10 | 108.7° | 109.2° |
| N1 | C1 | C10 | 109.9° | 109.3° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.4° | 111.0° |
| N1 | C1 | H10 | 109.0° | 109.2° |
| C1 | C10 | C9 | 110.6° | 108.4° |
| C1 | C10 | H8 | 109.2° | 109.7° |
| C1 | C10 | H9 | 109.2° | 109.6° |
| C10 | C1 | H10 | 108.5° | 109.3° |
| C9 | C10 | H8 | 109.2° | 109.7° |
| C9 | C10 | H9 | 109.2° | 109.7° |
| C10 | C9 | H13 | 109.5° | 109.7° |
| C10 | C9 | H14 | 109.5° | 109.7° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H6 | C8 | H7 | 109.5° | 109.2° |
| H8 | C10 | H9 | 109.5° | 109.7° |
| H13 | C9 | H14 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | C5 | C7 | 178.3° | 180.0° |
| O1 | C6 | C5 | C4 | 178.6° | 179.9° |
| O1 | C6 | C7 | C8 | 2.0° | 0.3° |
| O1 | C6 | C7 | C2 | 178.7° | 179.9° |
| O1 | C6 | C5 | H5 | 1.4° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.1° |
| C5 | C6 | C7 | C8 | 179.7° | 179.7° |
| C5 | C6 | C7 | C2 | 3.0° | 0.0° |
| C6 | C5 | C4 | H4 | 179.0° | 179.6° |
| C5 | C6 | O1 | H12 | 180.0° | 90.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C5 | C4 | C3 | H11 | 179.5° | 179.7° |
| C6 | C7 | C8 | C2 | 176.6° | 179.7° |
| C6 | C7 | C2 | C3 | 4.4° | 0.2° |
| C6 | C7 | C8 | C9 | 168.2° | 162.5° |
| C6 | C7 | C2 | C1 | 178.5° | 179.6° |
| C7 | C6 | C5 | H5 | 179.7° | 179.9° |
| C6 | C7 | C8 | H6 | 47.5° | 42.2° |
| C6 | C7 | C8 | H7 | 71.2° | 77.2° |
| C7 | C6 | O1 | H12 | 1.7° | 90.0° |
| C4 | C3 | C2 | C7 | 3.2° | 0.2° |
| C4 | C3 | C2 | H11 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 179.6° | 179.6° |
| C3 | C4 | C5 | H5 | 179.0° | 179.9° |
| C8 | C7 | C2 | C3 | 178.9° | 179.6° |
| C7 | C8 | C9 | H6 | 120.7° | 120.3° |
| C7 | C8 | C9 | H7 | 120.7° | 120.3° |
| C8 | C7 | C2 | C1 | 1.8° | 0.7° |
| C7 | C8 | C9 | C10 | 46.0° | 51.1° |
| C7 | C8 | H6 | H7 | 117.9° | 119.4° |
| C7 | C8 | C9 | H13 | 74.0° | 68.6° |
| C7 | C8 | C9 | H14 | 166.0° | 170.8° |
| C7 | C2 | C3 | C1 | 177.2° | 179.7° |
| C2 | C7 | C8 | C9 | 15.2° | 17.7° |
| C7 | C2 | C1 | N1 | 141.1° | 138.0° |
| C7 | C2 | C1 | C10 | 19.5° | 17.8° |
| C2 | C7 | C8 | H6 | 135.9° | 138.0° |
| C2 | C7 | C8 | H7 | 105.4° | 102.5° |
| C7 | C2 | C1 | H10 | 100.1° | 102.5° |
| C7 | C2 | C3 | H11 | 176.8° | 179.6° |
| C3 | C2 | C1 | N1 | 41.8° | 42.2° |
| C3 | C2 | C1 | C10 | 163.4° | 162.5° |
| C2 | C3 | C4 | H4 | 179.5° | 179.8° |
| C3 | C2 | C1 | H10 | 77.0° | 77.2° |
| C8 | C9 | C10 | C1 | 65.0° | 69.9° |
| C8 | C9 | C10 | H13 | 120.0° | 119.7° |
| C8 | C9 | C10 | H14 | 120.0° | 119.7° |
| C9 | C8 | H6 | H7 | 117.8° | 119.5° |
| C8 | C9 | C10 | H8 | 55.1° | 49.9° |
| C8 | C9 | C10 | H9 | 174.8° | 170.4° |
| C8 | C9 | H13 | H14 | 120.0° | 120.5° |
| C2 | C1 | N1 | C10 | 122.5° | 121.1° |
| C2 | C1 | N1 | H10 | 118.7° | 119.4° |
| C2 | C1 | C10 | H10 | 119.7° | 120.3° |
| C2 | C1 | C10 | C9 | 50.9° | 51.1° |
| C2 | C1 | N1 | H1 | 180.0° | 58.9° |
| C2 | C1 | N1 | H2 | 60.0° | 177.1° |
| C2 | C1 | C10 | H8 | 69.2° | 68.6° |
| C2 | C1 | C10 | H9 | 171.1° | 170.9° |
| C1 | C2 | C3 | H11 | 0.4° | 0.7° |
| N1 | C1 | C10 | H10 | 119.2° | 119.5° |
| N1 | C1 | C10 | C9 | 172.1° | 171.4° |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C10 | H8 | 51.9° | 51.6° |
| N1 | C1 | C10 | H9 | 67.7° | 68.9° |
| C1 | C10 | C9 | H8 | 120.2° | 119.8° |
| C1 | C10 | C9 | H9 | 120.1° | 119.7° |
| C10 | C1 | N1 | H1 | 57.5° | 179.9° |
| C10 | C1 | N1 | H2 | 62.5° | 56.0° |
| C1 | C10 | H8 | H9 | 119.5° | 120.5° |
| C1 | C10 | C9 | H13 | 55.0° | 49.8° |
| C1 | C10 | C9 | H14 | 175.0° | 170.4° |
| C10 | C9 | C8 | H6 | 166.7° | 171.4° |
| C10 | C9 | C8 | H7 | 74.7° | 69.2° |
| C9 | C10 | H8 | H9 | 119.5° | 120.6° |
| C9 | C10 | C1 | H10 | 68.8° | 69.2° |
| C10 | C9 | H13 | H14 | 120.0° | 120.6° |
| H1 | N1 | C1 | H10 | 61.3° | 60.5° |
| H2 | N1 | C1 | H10 | 178.6° | 63.5° |
| H4 | C4 | C5 | H5 | 1.0° | 0.4° |
| H4 | C4 | C3 | H11 | 0.5° | 0.0° |
| H6 | C8 | C9 | H13 | 46.7° | 51.7° |
| H6 | C8 | C9 | H14 | 73.3° | 68.9° |
| H7 | C8 | C9 | H13 | 165.3° | 171.1° |
| H7 | C8 | C9 | H14 | 45.3° | 50.5° |
| H8 | C10 | C1 | H10 | 171.1° | 171.1° |
| H8 | C10 | C9 | H13 | 175.1° | 169.6° |
| H8 | C10 | C9 | H14 | 64.9° | 69.8° |
| H9 | C10 | C1 | H10 | 51.4° | 50.6° |
| H9 | C10 | C9 | H13 | 65.2° | 69.9° |
| H9 | C10 | C9 | H14 | 54.8° | 50.7° |
