WDU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C14 | sing | 1.51Å | 1.50Å | |
| C11 | N8 | sing | 1.47Å | 1.46Å | |
| C14 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| O9 | C4 | doub | 1.22Å | 1.24Å | |
| N8 | C4 | sing | 1.35Å | 1.37Å | |
| C19 | CL1 | sing | 1.74Å | 1.74Å | |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C1 | sing | 1.48Å | 1.46Å | |
| C16 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.42Å | Aromatic |
| N3 | N7 | sing | 1.28Å | 1.33Å | Aromatic |
| C2 | CL6 | sing | 1.74Å | 1.69Å | |
| C2 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| N7 | C5 | sing | 1.36Å | 1.35Å | Aromatic |
| C5 | N10 | sing | 1.48Å | 1.43Å | |
| N10 | O13 | sing | 1.22Å | 1.22Å | |
| N10 | O12 | doub | 1.22Å | 1.25Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C15 | C14 | 123.4° | 120.0° |
| C15 | C17 | C19 | 117.8° | 120.0° |
| C17 | C15 | H1 | 118.3° | 120.0° |
| C15 | C17 | H3 | 121.1° | 120.0° |
| C15 | C14 | C11 | 119.1° | 120.0° |
| C15 | C14 | C16 | 118.2° | 120.0° |
| C14 | C15 | H1 | 118.3° | 120.0° |
| C17 | C19 | CL1 | 120.2° | 120.0° |
| C17 | C19 | C18 | 120.0° | 120.0° |
| C19 | C17 | H3 | 121.1° | 120.0° |
| C14 | C11 | N8 | 111.4° | 109.5° |
| C11 | C14 | C16 | 122.8° | 120.0° |
| C14 | C11 | H5 | 109.0° | 109.5° |
| C14 | C11 | H6 | 109.0° | 109.4° |
| C11 | N8 | C4 | 122.8° | 120.0° |
| N8 | C11 | H5 | 109.0° | 109.5° |
| N8 | C11 | H6 | 109.0° | 109.5° |
| C11 | N8 | H8 | 118.6° | 120.0° |
| C14 | C16 | C18 | 119.5° | 120.0° |
| C14 | C16 | H2 | 120.3° | 120.0° |
| O9 | C4 | N8 | 116.5° | 120.0° |
| O9 | C4 | C1 | 133.6° | 120.0° |
| N8 | C4 | C1 | 109.9° | 120.0° |
| C4 | N8 | H8 | 118.6° | 120.0° |
| CL1 | C19 | C18 | 119.7° | 120.0° |
| C19 | C18 | C16 | 121.1° | 120.0° |
| C19 | C18 | H4 | 119.4° | 120.0° |
| C4 | C1 | N3 | 115.1° | 126.5° |
| C4 | C1 | C2 | 138.1° | 126.5° |
| C18 | C16 | H2 | 120.2° | 120.0° |
| C16 | C18 | H4 | 119.4° | 120.0° |
| N3 | C1 | C2 | 106.7° | 107.0° |
| C1 | N3 | N7 | 109.1° | 110.2° |
| C1 | C2 | CL6 | 128.1° | 127.2° |
| C1 | C2 | C5 | 107.1° | 105.6° |
| N3 | N7 | C5 | 111.0° | 110.1° |
| N3 | N7 | H7 | 124.5° | 124.9° |
| CL6 | C2 | C5 | 124.8° | 127.2° |
| C2 | C5 | N7 | 106.2° | 107.1° |
| C2 | C5 | N10 | 132.8° | 126.4° |
| N7 | C5 | N10 | 120.9° | 126.4° |
| C5 | N7 | H7 | 124.5° | 125.0° |
| C5 | N10 | O13 | 115.7° | 120.0° |
| C5 | N10 | O12 | 120.4° | 120.0° |
| O13 | N10 | O12 | 122.6° | 120.0° |
| H5 | C11 | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C15 | C14 | H1 | 180.0° | 179.8° |
| C15 | C17 | C19 | H3 | 180.0° | 180.0° |
| C17 | C15 | C14 | C11 | 179.7° | 179.9° |
| C17 | C15 | C14 | C16 | 0.8° | 0.0° |
| C15 | C17 | C19 | CL1 | 178.6° | 180.0° |
| C15 | C17 | C19 | C18 | 0.0° | 0.0° |
| C14 | C15 | C17 | C19 | 0.7° | 0.0° |
| C15 | C14 | C11 | C16 | 178.9° | 180.0° |
| C15 | C14 | C11 | N8 | 159.6° | 89.9° |
| C15 | C14 | C16 | C18 | 0.1° | 0.0° |
| C15 | C14 | C16 | H2 | 179.9° | 180.0° |
| C14 | C15 | C17 | H3 | 179.2° | 180.0° |
| C15 | C14 | C11 | H5 | 39.3° | 150.0° |
| C15 | C14 | C11 | H6 | 80.1° | 30.0° |
| C17 | C19 | CL1 | C18 | 178.6° | 180.0° |
| C17 | C19 | C18 | C16 | 0.6° | 0.0° |
| C19 | C17 | C15 | H1 | 179.2° | 179.7° |
| C17 | C19 | C18 | H4 | 179.4° | 180.0° |
| C14 | C11 | N8 | H5 | 120.3° | 120.0° |
| C14 | C11 | N8 | H6 | 120.3° | 119.9° |
| C14 | C11 | N8 | C4 | 111.9° | 180.0° |
| C11 | C14 | C16 | C18 | 179.0° | 180.0° |
| C11 | C14 | C15 | H1 | 0.3° | 0.3° |
| C11 | C14 | C16 | H2 | 1.1° | 0.0° |
| C14 | C11 | H5 | H6 | 119.1° | 120.0° |
| C14 | C11 | N8 | H8 | 68.1° | 0.1° |
| N8 | C11 | C14 | C16 | 19.3° | 90.0° |
| C11 | N8 | C4 | O9 | 7.5° | 0.0° |
| C11 | N8 | C4 | H8 | 180.0° | 179.9° |
| C11 | N8 | C4 | C1 | 173.7° | 180.0° |
| N8 | C11 | H5 | H6 | 119.1° | 120.0° |
| C14 | C16 | C18 | C19 | 0.6° | 0.0° |
| C14 | C16 | C18 | H2 | 180.0° | 179.9° |
| C16 | C14 | C15 | H1 | 179.2° | 179.7° |
| C14 | C16 | C18 | H4 | 179.4° | 180.0° |
| C16 | C14 | C11 | H5 | 139.6° | 30.0° |
| C16 | C14 | C11 | H6 | 101.1° | 150.0° |
| O9 | C4 | N8 | C1 | 178.8° | 180.0° |
| O9 | C4 | C1 | N3 | 153.3° | 179.9° |
| O9 | C4 | C1 | C2 | 30.1° | 0.0° |
| O9 | C4 | N8 | H8 | 172.5° | 179.9° |
| N8 | C4 | C1 | N3 | 28.1° | 0.0° |
| N8 | C4 | C1 | C2 | 148.5° | 180.0° |
| C4 | N8 | C11 | H5 | 127.8° | 60.0° |
| C4 | N8 | C11 | H6 | 8.4° | 60.1° |
| CL1 | C19 | C18 | C16 | 178.0° | 180.0° |
| CL1 | C19 | C17 | H3 | 1.4° | 0.0° |
| CL1 | C19 | C18 | H4 | 2.0° | 0.0° |
| C19 | C18 | C16 | H4 | 180.0° | 180.0° |
| C19 | C18 | C16 | H2 | 179.4° | 179.9° |
| C18 | C19 | C17 | H3 | 179.9° | 180.0° |
| C4 | C1 | N3 | C2 | 177.6° | 179.9° |
| C4 | C1 | N3 | N7 | 178.9° | 179.8° |
| C4 | C1 | C2 | CL6 | 1.6° | 0.0° |
| C4 | C1 | C2 | C5 | 177.8° | 179.7° |
| C1 | C4 | N8 | H8 | 6.3° | 0.0° |
| N3 | C1 | C2 | CL6 | 178.4° | 180.0° |
| N3 | C1 | C2 | C5 | 1.1° | 0.2° |
| C1 | N3 | N7 | C5 | 1.1° | 0.0° |
| C1 | N3 | N7 | H7 | 178.9° | 180.0° |
| C2 | C1 | N3 | N7 | 1.3° | 0.1° |
| C1 | C2 | CL6 | C5 | 179.3° | 179.7° |
| C1 | C2 | C5 | N7 | 0.4° | 0.2° |
| C1 | C2 | C5 | N10 | 176.3° | 179.8° |
| N3 | N7 | C5 | C2 | 0.4° | 0.2° |
| N3 | N7 | C5 | H7 | 180.0° | 180.0° |
| N3 | N7 | C5 | N10 | 176.1° | 179.8° |
| CL6 | C2 | C5 | N7 | 179.0° | 180.0° |
| CL6 | C2 | C5 | N10 | 3.1° | 0.0° |
| C2 | C5 | N7 | N10 | 176.5° | 180.0° |
| C2 | C5 | N10 | O13 | 173.7° | 180.0° |
| C2 | C5 | N10 | O12 | 6.3° | 0.0° |
| C2 | C5 | N7 | H7 | 179.6° | 179.8° |
| N7 | C5 | N10 | O13 | 1.7° | 0.0° |
| N7 | C5 | N10 | O12 | 169.1° | 180.0° |
| C5 | N10 | O13 | O12 | 167.1° | 179.9° |
| N10 | C5 | N7 | H7 | 3.8° | 0.2° |
| H1 | C15 | C17 | H3 | 0.8° | 0.2° |
| H2 | C16 | C18 | H4 | 0.6° | 0.1° |
| H5 | C11 | N8 | H8 | 52.2° | 119.9° |
| H6 | C11 | N8 | H8 | 171.6° | 120.0° |
