WDC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | sing | 1.40Å | 1.37Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | CL | sing | 1.74Å | 1.72Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | N | sing | 1.47Å | 1.58Å | |
| C1 | N | sing | 1.47Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| N | C | sing | 1.47Å | 1.53Å | |
| O | C2 | sing | 1.43Å | 1.39Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| O | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C6 | C7 | 119.2° | 120.1° |
| N1 | C6 | C5 | 121.1° | 120.1° |
| C6 | N1 | H1 | 109.5° | 120.0° |
| C6 | N1 | H2 | 109.4° | 120.0° |
| C6 | C7 | C8 | 119.7° | 119.9° |
| C7 | C6 | C5 | 119.7° | 119.9° |
| C6 | C7 | H3 | 120.1° | 120.0° |
| C7 | C8 | C9 | 120.4° | 120.1° |
| C8 | C7 | H3 | 120.2° | 120.1° |
| C7 | C8 | H4 | 119.8° | 120.0° |
| C6 | C5 | C4 | 119.9° | 120.0° |
| C6 | C5 | H7 | 120.1° | 120.0° |
| C8 | C9 | C4 | 121.2° | 120.1° |
| C8 | C9 | CL | 117.2° | 120.0° |
| C9 | C8 | H4 | 119.8° | 119.9° |
| C5 | C4 | C9 | 119.2° | 120.1° |
| C5 | C4 | C3 | 118.9° | 120.0° |
| C4 | C5 | H7 | 120.1° | 120.1° |
| C4 | C9 | CL | 121.6° | 119.9° |
| C9 | C4 | C3 | 121.9° | 120.0° |
| C4 | C3 | N | 113.3° | 109.5° |
| C4 | C3 | H8 | 108.5° | 109.5° |
| C4 | C3 | H9 | 108.5° | 109.4° |
| C3 | N | C1 | 115.5° | 111.0° |
| C3 | N | C | 111.8° | 111.0° |
| N | C3 | H8 | 108.5° | 109.5° |
| N | C3 | H9 | 108.5° | 109.5° |
| N | C1 | C2 | 107.0° | 109.5° |
| C1 | N | C | 108.5° | 111.0° |
| N | C1 | H5 | 110.1° | 109.5° |
| N | C1 | H6 | 110.1° | 109.5° |
| C1 | C2 | O | 109.1° | 109.5° |
| C2 | C1 | H5 | 110.1° | 109.5° |
| C2 | C1 | H6 | 110.1° | 109.5° |
| C1 | C2 | H10 | 109.6° | 109.5° |
| C1 | C2 | H11 | 109.6° | 109.5° |
| N | C | H13 | 109.5° | 109.4° |
| N | C | H14 | 109.5° | 109.4° |
| N | C | H15 | 109.5° | 109.5° |
| O | C2 | H10 | 109.6° | 109.5° |
| O | C2 | H11 | 109.5° | 109.5° |
| C2 | O | H16 | 109.5° | 114.0° |
| H1 | N1 | H2 | 109.5° | 119.9° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | C7 | C5 | 180.0° | 180.0° |
| N1 | C6 | C7 | C8 | 179.3° | 180.0° |
| N1 | C6 | C5 | C4 | 179.6° | 179.9° |
| C6 | N1 | H1 | H2 | 120.0° | 179.8° |
| N1 | C6 | C7 | H3 | 0.7° | 0.4° |
| N1 | C6 | C5 | H7 | 0.4° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.6° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C5 | C4 | 0.4° | 0.0° |
| C7 | C6 | N1 | H1 | 180.0° | 0.1° |
| C7 | C6 | N1 | H2 | 60.0° | 179.7° |
| C6 | C7 | C8 | H4 | 179.9° | 180.0° |
| C7 | C6 | C5 | H7 | 179.7° | 180.0° |
| C8 | C7 | C6 | C5 | 0.7° | 0.0° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 0.7° | 0.0° |
| C7 | C8 | C9 | CL | 178.2° | 180.0° |
| C6 | C5 | C4 | H7 | 180.0° | 179.9° |
| C6 | C5 | C4 | C9 | 0.4° | 0.1° |
| C6 | C5 | C4 | C3 | 178.0° | 180.0° |
| C5 | C6 | N1 | H1 | 0.0° | 179.9° |
| C5 | C6 | N1 | H2 | 120.0° | 0.2° |
| C5 | C6 | C7 | H3 | 179.3° | 179.7° |
| C8 | C9 | C4 | C5 | 1.0° | 0.1° |
| C8 | C9 | C4 | CL | 178.9° | 179.9° |
| C8 | C9 | C4 | C3 | 177.4° | 180.0° |
| C9 | C8 | C7 | H3 | 179.9° | 179.7° |
| C5 | C4 | C9 | C3 | 178.4° | 179.9° |
| C5 | C4 | C9 | CL | 177.9° | 180.0° |
| C5 | C4 | C3 | N | 107.3° | 105.0° |
| C5 | C4 | C3 | H8 | 132.1° | 134.9° |
| C5 | C4 | C3 | H9 | 13.3° | 15.0° |
| C9 | C4 | C3 | N | 74.3° | 75.0° |
| C4 | C9 | C8 | H4 | 179.3° | 179.9° |
| C9 | C4 | C5 | H7 | 179.5° | 180.0° |
| C9 | C4 | C3 | H8 | 46.3° | 45.0° |
| C9 | C4 | C3 | H9 | 165.1° | 165.0° |
| CL | C9 | C4 | C3 | 3.7° | 0.0° |
| CL | C9 | C8 | H4 | 1.8° | 0.0° |
| C4 | C3 | N | H8 | 120.6° | 120.0° |
| C4 | C3 | N | H9 | 120.6° | 120.0° |
| C4 | C3 | N | C1 | 30.5° | 170.0° |
| C4 | C3 | N | C | 94.1° | 66.0° |
| C3 | C4 | C5 | H7 | 2.0° | 0.0° |
| C4 | C3 | H8 | H9 | 118.3° | 119.9° |
| C3 | N | C1 | C | 126.3° | 124.0° |
| C3 | N | C1 | C2 | 162.0° | 170.0° |
| C3 | N | C1 | H5 | 42.3° | 70.0° |
| C3 | N | C1 | H6 | 78.4° | 50.0° |
| N | C3 | H8 | H9 | 118.3° | 120.0° |
| C3 | N | C | H13 | 180.0° | 63.9° |
| C3 | N | C | H14 | 60.0° | 56.0° |
| C3 | N | C | H15 | 60.0° | 176.0° |
| N | C1 | C2 | H5 | 119.6° | 120.0° |
| N | C1 | C2 | H6 | 119.6° | 120.0° |
| N | C1 | C2 | O | 164.9° | 65.0° |
| N | C1 | H5 | H6 | 121.2° | 120.0° |
| C1 | N | C3 | H8 | 151.1° | 50.0° |
| C1 | N | C3 | H9 | 90.0° | 70.0° |
| N | C1 | C2 | H10 | 75.2° | 175.0° |
| N | C1 | C2 | H11 | 45.0° | 55.0° |
| C1 | N | C | H13 | 51.5° | 60.0° |
| C1 | N | C | H14 | 68.5° | 180.0° |
| C1 | N | C | H15 | 171.5° | 60.0° |
| C2 | C1 | N | C | 71.7° | 66.0° |
| C1 | C2 | O | H10 | 120.0° | 120.0° |
| C1 | C2 | O | H11 | 119.9° | 120.0° |
| C2 | C1 | H5 | H6 | 121.1° | 120.0° |
| C1 | C2 | H10 | H11 | 120.2° | 120.0° |
| C1 | C2 | O | H16 | 180.0° | 180.0° |
| C | N | C1 | H5 | 168.7° | 54.0° |
| C | N | C1 | H6 | 47.9° | 174.0° |
| C | N | C3 | H8 | 26.4° | 173.9° |
| C | N | C3 | H9 | 145.3° | 53.9° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| N | C | H13 | H15 | 120.0° | 120.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| O | C2 | C1 | H5 | 45.2° | 175.0° |
| O | C2 | C1 | H6 | 75.5° | 55.0° |
| O | C2 | H10 | H11 | 120.1° | 120.0° |
| H3 | C7 | C8 | H4 | 0.1° | 0.3° |
| H5 | C1 | C2 | H10 | 165.2° | 55.0° |
| H5 | C1 | C2 | H11 | 74.7° | 65.0° |
| H6 | C1 | C2 | H10 | 44.5° | 65.0° |
| H6 | C1 | C2 | H11 | 164.6° | 175.0° |
| H10 | C2 | O | H16 | 60.0° | 60.0° |
| H11 | C2 | O | H16 | 60.1° | 60.0° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
