D4W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | N6 | doub | 1.31Å | 1.31Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| N6 | N2 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C1 | doub | 1.37Å | 1.37Å | Aromatic |
| N2 | C1 | sing | 1.36Å | 1.38Å | Aromatic |
| N2 | C5 | sing | 1.40Å | 1.41Å | |
| C1 | C3 | sing | 1.48Å | 1.49Å | |
| C10 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| O19 | C8 | sing | 1.36Å | 1.36Å | |
| C7 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | CL1 | sing | 1.74Å | 1.73Å | |
| C11 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | O20 | sing | 1.36Å | 1.35Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| O19 | H10 | sing | 0.97Å | 0.95Å | |
| O20 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C9 | C4 | 109.0° | 108.6° |
| C9 | N6 | N2 | 108.4° | 108.5° |
| N6 | C9 | H2 | 125.5° | 125.7° |
| C9 | C4 | C1 | 107.9° | 107.9° |
| C4 | C9 | H2 | 125.5° | 125.7° |
| C9 | C4 | H8 | 126.0° | 126.1° |
| N6 | N2 | C1 | 107.8° | 107.7° |
| N6 | N2 | C5 | 126.5° | 126.1° |
| C4 | C1 | N2 | 107.0° | 107.3° |
| C4 | C1 | C3 | 127.5° | 126.3° |
| C1 | C4 | H8 | 126.1° | 126.1° |
| C1 | N2 | C5 | 125.7° | 126.2° |
| N2 | C1 | C3 | 125.5° | 126.4° |
| N2 | C5 | C10 | 119.7° | 120.0° |
| N2 | C5 | C11 | 120.9° | 120.1° |
| C1 | C3 | C7 | 119.3° | 120.1° |
| C1 | C3 | C8 | 121.7° | 120.1° |
| C5 | C10 | C14 | 120.0° | 119.9° |
| C10 | C5 | C11 | 119.2° | 119.9° |
| C5 | C10 | H3 | 120.0° | 120.0° |
| C10 | C14 | C17 | 120.3° | 120.1° |
| C14 | C10 | H3 | 120.0° | 120.1° |
| C10 | C14 | H6 | 119.9° | 119.9° |
| C5 | C11 | CL1 | 120.6° | 120.1° |
| C5 | C11 | C15 | 120.6° | 119.9° |
| C7 | C3 | C8 | 118.9° | 119.8° |
| C3 | C7 | C12 | 121.2° | 120.0° |
| C3 | C7 | H1 | 119.4° | 120.1° |
| C3 | C8 | O19 | 121.8° | 120.1° |
| C3 | C8 | C13 | 119.6° | 119.8° |
| O19 | C8 | C13 | 118.6° | 120.1° |
| C8 | O19 | H10 | 109.5° | 114.0° |
| C7 | C12 | C16 | 119.4° | 120.2° |
| C12 | C7 | H1 | 119.4° | 120.0° |
| C7 | C12 | H4 | 120.3° | 119.9° |
| C14 | C17 | C15 | 120.1° | 120.2° |
| C17 | C14 | H6 | 119.8° | 120.0° |
| C14 | C17 | H9 | 120.0° | 119.9° |
| CL1 | C11 | C15 | 118.8° | 120.0° |
| C11 | C15 | C17 | 119.7° | 120.0° |
| C11 | C15 | H7 | 120.1° | 120.0° |
| C8 | C13 | C16 | 120.1° | 120.1° |
| C8 | C13 | H5 | 120.0° | 120.0° |
| C17 | C15 | H7 | 120.2° | 119.9° |
| C15 | C17 | H9 | 119.9° | 119.9° |
| C12 | C16 | C13 | 120.8° | 120.2° |
| C12 | C16 | O20 | 119.0° | 119.9° |
| C16 | C12 | H4 | 120.3° | 119.9° |
| C13 | C16 | O20 | 120.3° | 119.9° |
| C16 | C13 | H5 | 120.0° | 120.0° |
| C16 | O20 | H11 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C9 | C4 | H2 | 180.0° | 180.0° |
| N6 | C9 | C4 | C1 | 0.4° | 0.2° |
| C9 | N6 | N2 | C1 | 0.9° | 0.1° |
| C9 | N6 | N2 | C5 | 179.4° | 179.9° |
| N6 | C9 | C4 | H8 | 179.6° | 180.0° |
| C4 | C9 | N6 | N2 | 0.7° | 0.0° |
| C9 | C4 | C1 | H8 | 180.0° | 179.8° |
| C9 | C4 | C1 | N2 | 0.2° | 0.3° |
| C9 | C4 | C1 | C3 | 177.9° | 179.9° |
| N6 | N2 | C1 | C4 | 0.6° | 0.3° |
| N6 | N2 | C1 | C5 | 179.7° | 180.0° |
| N6 | N2 | C1 | C3 | 178.4° | 180.0° |
| N6 | N2 | C5 | C10 | 90.1° | 131.4° |
| N6 | N2 | C5 | C11 | 94.6° | 48.7° |
| N2 | N6 | C9 | H2 | 179.3° | 180.0° |
| C4 | C1 | N2 | C3 | 177.8° | 179.8° |
| C4 | C1 | N2 | C5 | 179.6° | 179.7° |
| C4 | C1 | C3 | C7 | 129.2° | 132.2° |
| C4 | C1 | C3 | C8 | 54.8° | 47.6° |
| C1 | C4 | C9 | H2 | 179.7° | 179.8° |
| C1 | N2 | C5 | C10 | 89.6° | 48.6° |
| C1 | N2 | C5 | C11 | 85.7° | 131.3° |
| N2 | C1 | C3 | C7 | 53.4° | 48.1° |
| N2 | C1 | C3 | C8 | 122.5° | 132.1° |
| N2 | C1 | C4 | H8 | 179.8° | 179.9° |
| C5 | N2 | C1 | C3 | 1.8° | 0.0° |
| N2 | C5 | C10 | C11 | 175.4° | 180.0° |
| N2 | C5 | C10 | C14 | 175.8° | 180.0° |
| N2 | C5 | C11 | CL1 | 4.5° | 0.0° |
| N2 | C5 | C11 | C15 | 177.3° | 180.0° |
| N2 | C5 | C10 | H3 | 4.2° | 0.3° |
| C1 | C3 | C7 | C8 | 176.1° | 179.8° |
| C1 | C3 | C8 | O19 | 4.5° | 0.0° |
| C1 | C3 | C7 | C12 | 175.0° | 180.0° |
| C1 | C3 | C8 | C13 | 176.9° | 179.9° |
| C1 | C3 | C7 | H1 | 5.0° | 0.1° |
| C3 | C1 | C4 | H8 | 2.1° | 0.2° |
| C5 | C10 | C14 | H3 | 180.0° | 179.7° |
| C5 | C10 | C14 | C17 | 1.2° | 0.0° |
| C10 | C5 | C11 | CL1 | 179.9° | 180.0° |
| C10 | C5 | C11 | C15 | 2.0° | 0.0° |
| C5 | C10 | C14 | H6 | 178.8° | 180.0° |
| C14 | C10 | C5 | C11 | 0.4° | 0.0° |
| C10 | C14 | C17 | H6 | 180.0° | 179.9° |
| C10 | C14 | C17 | C15 | 1.2° | 0.1° |
| C10 | C14 | C17 | H9 | 178.8° | 180.0° |
| C5 | C11 | CL1 | C15 | 178.2° | 180.0° |
| C5 | C11 | C15 | C17 | 2.0° | 0.1° |
| C11 | C5 | C10 | H3 | 179.6° | 179.7° |
| C5 | C11 | C15 | H7 | 178.0° | 180.0° |
| C7 | C3 | C8 | O19 | 179.6° | 179.8° |
| C3 | C7 | C12 | H1 | 180.0° | 179.9° |
| C7 | C3 | C8 | C13 | 1.0° | 0.3° |
| C3 | C7 | C12 | C16 | 2.0° | 0.1° |
| C3 | C7 | C12 | H4 | 178.0° | 179.9° |
| C3 | C8 | O19 | C13 | 178.6° | 180.0° |
| C8 | C3 | C7 | C12 | 1.1° | 0.2° |
| C3 | C8 | C13 | C16 | 2.0° | 0.0° |
| C8 | C3 | C7 | H1 | 178.9° | 179.7° |
| C3 | C8 | C13 | H5 | 178.0° | 180.0° |
| C3 | C8 | O19 | H10 | 180.0° | 90.0° |
| O19 | C8 | C13 | C16 | 179.3° | 180.0° |
| O19 | C8 | C13 | H5 | 0.7° | 0.0° |
| C7 | C12 | C16 | H4 | 180.0° | 180.0° |
| C7 | C12 | C16 | C13 | 0.9° | 0.3° |
| C7 | C12 | C16 | O20 | 178.8° | 179.9° |
| C14 | C17 | C15 | C11 | 0.4° | 0.1° |
| C14 | C17 | C15 | H9 | 180.0° | 179.9° |
| C17 | C14 | C10 | H3 | 178.8° | 179.7° |
| C14 | C17 | C15 | H7 | 179.6° | 180.0° |
| CL1 | C11 | C15 | C17 | 179.8° | 180.0° |
| CL1 | C11 | C15 | H7 | 0.2° | 0.0° |
| C11 | C15 | C17 | H7 | 180.0° | 179.9° |
| C11 | C15 | C17 | H9 | 179.6° | 180.0° |
| C8 | C13 | C16 | C12 | 1.1° | 0.3° |
| C8 | C13 | C16 | H5 | 180.0° | 180.0° |
| C8 | C13 | C16 | O20 | 179.1° | 180.0° |
| C13 | C8 | O19 | H10 | 1.4° | 89.9° |
| C15 | C17 | C14 | H6 | 178.8° | 180.0° |
| C12 | C16 | C13 | O20 | 179.8° | 179.7° |
| C16 | C12 | C7 | H1 | 178.0° | 180.0° |
| C12 | C16 | C13 | H5 | 178.9° | 179.7° |
| C12 | C16 | O20 | H11 | 180.0° | 90.0° |
| C13 | C16 | C12 | H4 | 179.1° | 179.7° |
| C13 | C16 | O20 | H11 | 0.2° | 89.7° |
| O20 | C16 | C12 | H4 | 1.2° | 0.1° |
| O20 | C16 | C13 | H5 | 0.8° | 0.0° |
| H1 | C7 | C12 | H4 | 2.0° | 0.0° |
| H2 | C9 | C4 | H8 | 0.3° | 0.0° |
| H3 | C10 | C14 | H6 | 1.2° | 0.3° |
| H6 | C14 | C17 | H9 | 1.2° | 0.1° |
| H7 | C15 | C17 | H9 | 0.4° | 0.1° |
