D4C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.43Å | Aromatic |
| N23 | C20 | sing | 1.38Å | 1.45Å | |
| N21 | C9 | sing | 1.34Å | 1.36Å | Aromatic |
| N21 | C20 | doub | 1.32Å | 1.31Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C9 | C14 | sing | 1.41Å | 1.38Å | Aromatic |
| C20 | N19 | sing | 1.33Å | 1.34Å | Aromatic |
| F7 | C2 | sing | 1.35Å | 1.36Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | N15 | sing | 1.38Å | 1.35Å | Aromatic |
| C14 | C13 | doub | 1.46Å | 1.46Å | Aromatic |
| C14 | C18 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | C8 | sing | 1.51Å | 1.52Å | |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| N19 | C18 | doub | 1.33Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | N15 | sing | 1.47Å | 1.45Å | |
| C13 | C17 | sing | 1.42Å | 1.42Å | Aromatic |
| C18 | N22 | sing | 1.38Å | 1.45Å | |
| N15 | C16 | sing | 1.37Å | 1.32Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| N22 | H11 | sing | 0.97Å | 1.00Å | |
| N22 | H12 | sing | 0.97Å | 1.00Å | |
| N23 | H13 | sing | 0.97Å | 1.00Å | |
| N23 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 119.7° | 121.1° |
| C10 | C11 | C12 | 120.5° | 121.6° |
| C11 | C10 | H6 | 120.1° | 119.4° |
| C10 | C11 | H8 | 119.7° | 119.2° |
| C10 | C9 | N21 | 118.7° | 121.9° |
| C10 | C9 | C14 | 120.3° | 119.5° |
| C9 | C10 | H6 | 120.1° | 119.5° |
| N23 | C20 | N21 | 117.6° | 118.6° |
| N23 | C20 | N19 | 120.2° | 118.6° |
| C20 | N23 | H13 | 109.5° | 120.1° |
| C20 | N23 | H14 | 109.5° | 120.0° |
| C9 | N21 | C20 | 119.7° | 120.4° |
| N21 | C9 | C14 | 121.0° | 118.6° |
| N21 | C20 | N19 | 122.2° | 122.7° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C11 | C12 | N15 | 129.9° | 133.1° |
| C12 | C11 | H8 | 119.8° | 119.2° |
| C9 | C14 | C13 | 119.8° | 119.0° |
| C9 | C14 | C18 | 116.8° | 118.6° |
| C20 | N19 | C18 | 121.0° | 121.3° |
| F7 | C2 | C3 | 121.1° | 120.0° |
| F7 | C2 | C1 | 117.7° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C3 | C2 | C1 | 121.2° | 120.0° |
| C2 | C3 | H10 | 120.1° | 120.0° |
| C3 | C4 | C5 | 118.7° | 120.0° |
| C3 | C4 | H1 | 120.7° | 120.0° |
| C4 | C3 | H10 | 120.1° | 120.0° |
| C2 | C1 | C8 | 117.5° | 120.1° |
| C2 | C1 | C6 | 119.4° | 119.9° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C5 | C4 | H1 | 120.6° | 119.9° |
| C4 | C5 | H2 | 119.4° | 120.0° |
| C13 | C12 | N15 | 110.1° | 106.9° |
| C12 | C13 | C14 | 119.7° | 118.8° |
| C12 | C13 | C17 | 105.3° | 106.9° |
| C12 | N15 | C8 | 125.3° | 125.5° |
| C12 | N15 | C16 | 109.1° | 109.0° |
| C13 | C14 | C18 | 123.3° | 122.5° |
| C14 | C13 | C17 | 135.0° | 134.3° |
| C14 | C18 | N19 | 119.3° | 118.4° |
| C14 | C18 | N22 | 120.2° | 120.8° |
| C8 | C1 | C6 | 123.0° | 120.0° |
| C1 | C8 | N15 | 113.4° | 109.4° |
| C1 | C8 | H4 | 108.5° | 109.5° |
| C1 | C8 | H5 | 108.5° | 109.5° |
| C1 | C6 | C5 | 119.5° | 120.1° |
| C1 | C6 | H3 | 120.3° | 120.0° |
| N19 | C18 | N22 | 120.5° | 120.8° |
| C6 | C5 | H2 | 119.3° | 120.0° |
| C5 | C6 | H3 | 120.2° | 120.0° |
| C8 | N15 | C16 | 125.6° | 125.5° |
| N15 | C8 | H4 | 108.5° | 109.5° |
| N15 | C8 | H5 | 108.5° | 109.5° |
| C13 | C17 | C16 | 106.5° | 107.7° |
| C13 | C17 | H7 | 126.7° | 126.2° |
| C18 | N22 | H11 | 109.5° | 120.0° |
| C18 | N22 | H12 | 109.5° | 120.0° |
| N15 | C16 | C17 | 109.0° | 109.5° |
| N15 | C16 | H9 | 125.5° | 125.3° |
| C16 | C17 | H7 | 126.8° | 126.1° |
| C17 | C16 | H9 | 125.5° | 125.2° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H11 | N22 | H12 | 109.4° | 120.0° |
| H13 | N23 | H14 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H6 | 180.0° | 179.8° |
| C11 | C10 | C9 | N21 | 179.8° | 179.9° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C11 | C10 | C9 | C14 | 0.3° | 0.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C10 | C11 | C12 | N15 | 179.9° | 180.0° |
| C10 | C9 | N21 | C14 | 179.9° | 179.9° |
| C10 | C9 | N21 | C20 | 179.6° | 180.0° |
| C9 | C10 | C11 | C12 | 0.6° | 0.0° |
| C10 | C9 | C14 | C13 | 0.2° | 0.1° |
| C10 | C9 | C14 | C18 | 179.9° | 180.0° |
| C9 | C10 | C11 | H8 | 179.4° | 179.9° |
| N23 | C20 | N21 | C9 | 179.9° | 179.9° |
| N23 | C20 | N21 | N19 | 179.7° | 179.9° |
| N23 | C20 | N19 | C18 | 179.7° | 179.9° |
| C20 | N23 | H13 | H14 | 120.0° | 179.9° |
| C9 | N21 | C20 | N19 | 0.4° | 0.0° |
| N21 | C9 | C14 | C13 | 179.9° | 179.9° |
| N21 | C9 | C14 | C18 | 0.0° | 0.1° |
| N21 | C9 | C10 | H6 | 0.2° | 0.2° |
| C20 | N21 | C9 | C14 | 0.4° | 0.1° |
| N21 | C20 | N19 | C18 | 0.1° | 0.0° |
| N21 | C20 | N23 | H13 | 0.0° | 180.0° |
| N21 | C20 | N23 | H14 | 120.0° | 0.0° |
| C11 | C12 | C13 | N15 | 179.3° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C11 | C12 | N15 | C8 | 1.4° | 0.0° |
| C11 | C12 | C13 | C17 | 179.7° | 179.9° |
| C11 | C12 | N15 | C16 | 179.6° | 179.9° |
| C12 | C11 | C10 | H6 | 179.4° | 179.8° |
| C9 | C14 | C13 | C12 | 0.3° | 0.0° |
| C9 | C14 | C13 | C18 | 179.9° | 179.9° |
| C9 | C14 | C18 | N19 | 0.3° | 0.1° |
| C9 | C14 | C13 | C17 | 179.9° | 180.0° |
| C9 | C14 | C18 | N22 | 179.8° | 180.0° |
| C14 | C9 | C10 | H6 | 179.7° | 179.7° |
| C20 | N19 | C18 | C14 | 0.3° | 0.1° |
| C20 | N19 | C18 | N22 | 179.8° | 179.9° |
| N19 | C20 | N23 | H13 | 179.7° | 0.1° |
| N19 | C20 | N23 | H14 | 60.3° | 180.0° |
| F7 | C2 | C3 | C1 | 179.4° | 179.8° |
| F7 | C2 | C3 | C4 | 179.7° | 179.7° |
| F7 | C2 | C1 | C8 | 0.7° | 0.0° |
| F7 | C2 | C1 | C6 | 179.0° | 180.0° |
| F7 | C2 | C3 | H10 | 0.3° | 0.2° |
| C2 | C3 | C4 | H10 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.9° | 0.6° |
| C3 | C2 | C1 | C8 | 179.8° | 179.7° |
| C3 | C2 | C1 | C6 | 0.4° | 0.2° |
| C2 | C3 | C4 | H1 | 179.1° | 179.7° |
| C4 | C3 | C2 | C1 | 0.3° | 0.5° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C3 | C4 | C5 | H2 | 179.2° | 179.8° |
| C2 | C1 | C8 | C6 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C8 | N15 | 167.0° | 84.3° |
| C2 | C1 | C6 | H3 | 179.5° | 180.0° |
| C2 | C1 | C8 | H4 | 46.5° | 35.7° |
| C2 | C1 | C8 | H5 | 72.4° | 155.7° |
| C1 | C2 | C3 | H10 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C5 | C4 | C3 | H10 | 179.1° | 180.0° |
| C12 | C13 | C14 | C17 | 179.5° | 179.9° |
| C12 | C13 | C14 | C18 | 179.7° | 180.0° |
| C13 | C12 | N15 | C8 | 179.3° | 180.0° |
| C13 | C12 | N15 | C16 | 0.4° | 0.0° |
| C12 | C13 | C17 | C16 | 0.2° | 0.0° |
| C12 | C13 | C17 | H7 | 179.8° | 180.0° |
| C13 | C12 | C11 | H8 | 179.3° | 180.0° |
| N15 | C12 | C13 | C14 | 180.0° | 180.0° |
| C12 | N15 | C8 | C1 | 73.0° | 85.7° |
| C12 | N15 | C8 | C16 | 178.7° | 180.0° |
| N15 | C12 | C13 | C17 | 0.4° | 0.0° |
| C12 | N15 | C16 | C17 | 0.2° | 0.0° |
| C12 | N15 | C8 | H4 | 47.6° | 154.4° |
| C12 | N15 | C8 | H5 | 166.4° | 34.3° |
| N15 | C12 | C11 | H8 | 0.1° | 0.1° |
| C12 | N15 | C16 | H9 | 179.8° | 180.0° |
| C13 | C14 | C18 | N19 | 179.8° | 180.0° |
| C13 | C14 | C18 | N22 | 0.2° | 0.1° |
| C14 | C13 | C17 | C16 | 179.8° | 180.0° |
| C14 | C13 | C17 | H7 | 0.2° | 0.1° |
| C14 | C18 | N19 | N22 | 179.9° | 179.9° |
| C18 | C14 | C13 | C17 | 0.2° | 0.1° |
| C14 | C18 | N22 | H11 | 179.9° | 22.2° |
| C14 | C18 | N22 | H12 | 59.9° | 157.8° |
| C8 | C1 | C6 | C5 | 179.7° | 180.0° |
| C1 | C8 | N15 | H4 | 120.6° | 120.0° |
| C1 | C8 | N15 | H5 | 120.6° | 120.0° |
| C1 | C8 | N15 | C16 | 108.2° | 94.4° |
| C8 | C1 | C6 | H3 | 0.2° | 0.0° |
| C1 | C8 | H4 | H5 | 118.2° | 120.1° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C1 | C8 | N15 | 12.7° | 95.7° |
| C1 | C6 | C5 | H2 | 179.9° | 179.9° |
| C6 | C1 | C8 | H4 | 133.3° | 144.4° |
| C6 | C1 | C8 | H5 | 107.9° | 24.3° |
| N19 | C18 | N22 | H11 | 0.0° | 157.7° |
| N19 | C18 | N22 | H12 | 120.0° | 22.3° |
| C6 | C5 | C4 | H1 | 179.2° | 180.0° |
| C8 | N15 | C16 | C17 | 179.1° | 180.0° |
| N15 | C8 | H4 | H5 | 118.2° | 120.0° |
| C8 | N15 | C16 | H9 | 0.9° | 0.1° |
| C13 | C17 | C16 | N15 | 0.0° | 0.0° |
| C13 | C17 | C16 | H7 | 180.0° | 180.0° |
| C13 | C17 | C16 | H9 | 179.9° | 180.0° |
| C18 | N22 | H11 | H12 | 120.0° | 180.0° |
| N15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C16 | N15 | C8 | H4 | 131.2° | 25.6° |
| C16 | N15 | C8 | H5 | 12.3° | 145.6° |
| N15 | C16 | C17 | H7 | 180.0° | 180.0° |
| H1 | C4 | C5 | H2 | 0.8° | 0.0° |
| H1 | C4 | C3 | H10 | 0.9° | 0.2° |
| H2 | C5 | C6 | H3 | 0.1° | 0.1° |
| H6 | C10 | C11 | H8 | 0.5° | 0.3° |
| H7 | C17 | C16 | H9 | 0.0° | 0.0° |
