X9F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N1 | sing | 1.39Å | 1.40Å | |
| N2 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | N3 | sing | 1.39Å | 1.41Å | |
| C10 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C11 | sing | 1.40Å | 1.40Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C17 | doub | 1.41Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
| N5 | C16 | doub | 1.30Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | S1 | sing | 1.81Å | 1.74Å | |
| S1 | O1 | doub | 1.42Å | 1.46Å | |
| S1 | O2 | doub | 1.42Å | 1.46Å | |
| S1 | C2 | sing | 1.76Å | 1.79Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.41Å | |
| C6 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | HA | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | HB | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C7 | N6 | 121.9° | 121.7° |
| N2 | C7 | N1 | 116.3° | 119.2° |
| C7 | N2 | C8 | 118.5° | 120.9° |
| N6 | C7 | N1 | 121.8° | 119.2° |
| C7 | N6 | C10 | 118.7° | 120.6° |
| C7 | N1 | C6 | 128.2° | 120.0° |
| C7 | N1 | H1 | 115.9° | 120.0° |
| N2 | C8 | C9 | 122.8° | 119.2° |
| N2 | C8 | H8 | 118.6° | 120.4° |
| C8 | C9 | C10 | 116.0° | 118.5° |
| C9 | C8 | H8 | 118.6° | 120.4° |
| C8 | C9 | H9 | 122.0° | 120.7° |
| C9 | C10 | N3 | 119.6° | 120.5° |
| C9 | C10 | N6 | 122.1° | 119.0° |
| C10 | C9 | H9 | 122.0° | 120.8° |
| N3 | C10 | N6 | 118.3° | 120.5° |
| C10 | N3 | C11 | 121.4° | 120.0° |
| C10 | N3 | H3 | 119.3° | 120.0° |
| N3 | C11 | C12 | 121.7° | 120.2° |
| N3 | C11 | C17 | 122.7° | 120.2° |
| C11 | N3 | H3 | 119.3° | 120.0° |
| C12 | C11 | C17 | 115.6° | 119.6° |
| C11 | C12 | C13 | 123.2° | 120.4° |
| C11 | C12 | H12 | 118.4° | 119.7° |
| C11 | C17 | C15 | 120.0° | 119.5° |
| C11 | C17 | C16 | 134.3° | 133.5° |
| C12 | C13 | C14 | 122.1° | 120.7° |
| C13 | C12 | H12 | 118.4° | 119.8° |
| C12 | C13 | H13 | 119.0° | 119.6° |
| C13 | C14 | C15 | 114.7° | 120.0° |
| C14 | C13 | H13 | 119.0° | 119.7° |
| C13 | C14 | H14 | 122.7° | 120.0° |
| C14 | C15 | N4 | 130.1° | 133.7° |
| C14 | C15 | C17 | 124.4° | 119.7° |
| C15 | C14 | H14 | 122.6° | 120.0° |
| N4 | C15 | C17 | 105.5° | 106.6° |
| C15 | N4 | N5 | 112.9° | 108.1° |
| C15 | N4 | H4 | 123.5° | 126.0° |
| C15 | C17 | C16 | 105.6° | 106.9° |
| N4 | N5 | C16 | 105.6° | 109.8° |
| N5 | N4 | H4 | 123.5° | 125.9° |
| N5 | C16 | C17 | 110.3° | 108.7° |
| N5 | C16 | H16 | 124.8° | 125.7° |
| C17 | C16 | H16 | 124.9° | 125.7° |
| C1 | S1 | O1 | 109.3° | 110.5° |
| C1 | S1 | O2 | 108.9° | 110.5° |
| C1 | S1 | C2 | 105.4° | 104.4° |
| S1 | C1 | H11C | 109.5° | 109.5° |
| S1 | C1 | H12C | 109.5° | 109.5° |
| S1 | C1 | H13C | 109.4° | 109.4° |
| O1 | S1 | O2 | 119.2° | 121.0° |
| O1 | S1 | C2 | 106.1° | 104.3° |
| O2 | S1 | C2 | 107.1° | 104.4° |
| S1 | C2 | C3 | 119.3° | 120.0° |
| S1 | C2 | C18 | 119.7° | 119.9° |
| C3 | C2 | C18 | 121.0° | 120.1° |
| C2 | C3 | C4 | 119.3° | 120.2° |
| C2 | C3 | HA | 120.4° | 119.9° |
| C2 | C18 | C6 | 119.7° | 119.9° |
| C2 | C18 | H18 | 120.1° | 120.1° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C4 | C3 | HA | 120.3° | 119.9° |
| C3 | C4 | HB | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.6° | 119.9° |
| C5 | C4 | HB | 120.0° | 120.0° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | N1 | 122.8° | 120.1° |
| C5 | C6 | C18 | 119.4° | 119.9° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| N1 | C6 | C18 | 117.7° | 120.0° |
| C6 | N1 | H1 | 115.9° | 120.1° |
| C6 | C18 | H18 | 120.2° | 120.0° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C7 | N6 | N1 | 179.1° | 179.6° |
| C7 | N2 | C8 | C9 | 0.2° | 0.1° |
| N2 | C7 | N6 | C10 | 0.1° | 0.0° |
| N2 | C7 | N1 | C6 | 172.5° | 4.9° |
| N2 | C7 | N1 | H1 | 7.5° | 175.1° |
| C7 | N2 | C8 | H8 | 179.8° | 179.9° |
| N6 | C7 | N2 | C8 | 0.1° | 0.1° |
| C7 | N6 | C10 | C9 | 0.2° | 0.0° |
| C7 | N6 | C10 | N3 | 179.8° | 180.0° |
| N6 | C7 | N1 | C6 | 8.3° | 175.4° |
| N6 | C7 | N1 | H1 | 171.7° | 4.5° |
| N1 | C7 | N2 | C8 | 179.3° | 179.7° |
| N1 | C7 | N6 | C10 | 179.3° | 179.7° |
| C7 | N1 | C6 | C5 | 20.5° | 36.7° |
| C7 | N1 | C6 | H1 | 180.0° | 179.9° |
| C7 | N1 | C6 | C18 | 160.7° | 143.1° |
| N2 | C8 | C9 | H8 | 180.0° | 180.0° |
| N2 | C8 | C9 | C10 | 0.2° | 0.0° |
| N2 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | N3 | 179.9° | 180.0° |
| C8 | C9 | C10 | N6 | 0.2° | 0.0° |
| C9 | C10 | N3 | N6 | 179.7° | 180.0° |
| C9 | C10 | N3 | C11 | 5.4° | 175.4° |
| C10 | C9 | C8 | H8 | 179.8° | 179.9° |
| C9 | C10 | N3 | H3 | 174.6° | 4.6° |
| C10 | N3 | C11 | H3 | 180.0° | 179.9° |
| C10 | N3 | C11 | C12 | 76.1° | 22.1° |
| C10 | N3 | C11 | C17 | 103.6° | 158.2° |
| N3 | C10 | C9 | H9 | 0.2° | 0.0° |
| N6 | C10 | N3 | C11 | 174.9° | 4.6° |
| N6 | C10 | C9 | H9 | 179.8° | 180.0° |
| N6 | C10 | N3 | H3 | 5.1° | 175.4° |
| N3 | C11 | C12 | C17 | 179.7° | 179.7° |
| N3 | C11 | C12 | C13 | 179.2° | 180.0° |
| N3 | C11 | C17 | C15 | 179.9° | 179.7° |
| N3 | C11 | C17 | C16 | 0.2° | 0.6° |
| N3 | C11 | C12 | H12 | 0.8° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.1° | 0.0° |
| C12 | C11 | C17 | C15 | 0.4° | 0.5° |
| C12 | C11 | C17 | C16 | 179.8° | 179.6° |
| C12 | C11 | N3 | H3 | 103.9° | 158.0° |
| C11 | C12 | C13 | H13 | 179.0° | 179.9° |
| C17 | C11 | C12 | C13 | 0.5° | 0.3° |
| C11 | C17 | C15 | C14 | 0.8° | 0.5° |
| C11 | C17 | C15 | N4 | 179.2° | 179.7° |
| C11 | C17 | C15 | C16 | 179.8° | 179.3° |
| C11 | C17 | C16 | N5 | 179.9° | 179.6° |
| C17 | C11 | N3 | H3 | 76.4° | 21.7° |
| C17 | C11 | C12 | H12 | 179.5° | 179.8° |
| C11 | C17 | C16 | H16 | 0.1° | 0.6° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | N4 | 179.7° | 179.9° |
| C13 | C14 | C15 | C17 | 0.2° | 0.3° |
| C14 | C13 | C12 | H12 | 178.9° | 179.9° |
| C14 | C15 | N4 | C17 | 180.0° | 179.7° |
| C14 | C15 | N4 | N5 | 178.9° | 180.0° |
| C14 | C15 | C17 | C16 | 179.4° | 179.9° |
| C15 | C14 | C13 | H13 | 179.4° | 179.9° |
| C14 | C15 | N4 | H4 | 1.1° | 0.1° |
| C15 | N4 | N5 | H4 | 180.0° | 180.0° |
| C15 | N4 | N5 | C16 | 1.2° | 0.0° |
| N4 | C15 | C17 | C16 | 0.6° | 0.4° |
| N4 | C15 | C14 | H14 | 0.3° | 0.1° |
| C17 | C15 | N4 | N5 | 1.2° | 0.3° |
| C15 | C17 | C16 | N5 | 0.1° | 0.4° |
| C17 | C15 | C14 | H14 | 179.7° | 179.7° |
| C17 | C15 | N4 | H4 | 178.9° | 179.8° |
| C15 | C17 | C16 | H16 | 179.9° | 179.8° |
| N4 | N5 | C16 | C17 | 0.8° | 0.2° |
| N4 | N5 | C16 | H16 | 179.2° | 180.0° |
| N5 | C16 | C17 | H16 | 180.0° | 179.8° |
| C16 | N5 | N4 | H4 | 178.8° | 180.0° |
| C1 | S1 | O1 | O2 | 126.0° | 131.4° |
| C1 | S1 | O1 | C2 | 113.2° | 111.7° |
| C1 | S1 | O2 | C2 | 113.5° | 111.7° |
| C1 | S1 | C2 | C3 | 139.8° | 90.0° |
| C1 | S1 | C2 | C18 | 40.1° | 90.3° |
| S1 | C1 | H11C | H12C | 120.0° | 120.0° |
| S1 | C1 | H11C | H13C | 120.0° | 120.0° |
| S1 | C1 | H12C | H13C | 120.0° | 119.9° |
| O1 | S1 | O2 | C2 | 120.3° | 116.8° |
| O1 | S1 | C2 | C3 | 104.3° | 26.0° |
| O1 | S1 | C2 | C18 | 75.8° | 153.6° |
| O1 | S1 | C1 | H11C | 3.4° | 51.7° |
| O1 | S1 | C1 | H12C | 123.4° | 171.7° |
| O1 | S1 | C1 | H13C | 116.6° | 68.4° |
| O2 | S1 | C2 | C3 | 24.0° | 153.9° |
| O2 | S1 | C2 | C18 | 155.9° | 25.7° |
| O2 | S1 | C1 | H11C | 128.3° | 171.7° |
| O2 | S1 | C1 | H12C | 8.4° | 51.6° |
| O2 | S1 | C1 | H13C | 111.7° | 68.3° |
| S1 | C2 | C3 | C18 | 179.9° | 179.7° |
| S1 | C2 | C3 | C4 | 179.8° | 180.0° |
| S1 | C2 | C18 | C6 | 179.4° | 179.8° |
| C2 | S1 | C1 | H11C | 117.1° | 60.0° |
| C2 | S1 | C1 | H12C | 122.9° | 60.1° |
| C2 | S1 | C1 | H13C | 2.9° | 180.0° |
| S1 | C2 | C3 | HA | 0.2° | 0.0° |
| S1 | C2 | C18 | H18 | 0.5° | 0.1° |
| C2 | C3 | C4 | HA | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C18 | C6 | 0.4° | 0.6° |
| C3 | C2 | C18 | H18 | 179.6° | 179.8° |
| C2 | C3 | C4 | HB | 179.9° | 179.9° |
| C18 | C2 | C3 | C4 | 0.1° | 0.3° |
| C2 | C18 | C6 | C5 | 0.8° | 0.5° |
| C2 | C18 | C6 | N1 | 179.7° | 179.7° |
| C2 | C18 | C6 | H18 | 180.0° | 179.7° |
| C18 | C2 | C3 | HA | 179.9° | 179.7° |
| C3 | C4 | C5 | HB | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | H5 | 179.4° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 179.7° | 180.0° |
| C4 | C5 | C6 | C18 | 0.9° | 0.2° |
| C5 | C4 | C3 | HA | 179.9° | 180.0° |
| C5 | C6 | N1 | C18 | 178.8° | 179.8° |
| C5 | C6 | N1 | H1 | 159.5° | 143.2° |
| C5 | C6 | C18 | H18 | 179.2° | 179.8° |
| C6 | C5 | C4 | HB | 179.5° | 180.0° |
| N1 | C6 | C18 | H18 | 0.3° | 0.0° |
| N1 | C6 | C5 | H5 | 0.3° | 0.1° |
| C18 | C6 | N1 | H1 | 19.3° | 37.0° |
| C18 | C6 | C5 | H5 | 179.1° | 179.8° |
| H8 | C8 | C9 | H9 | 0.2° | 0.0° |
| H12 | C12 | C13 | H13 | 1.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.6° | 0.1° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| HA | C3 | C4 | HB | 0.1° | 0.1° |
| HB | C4 | C5 | H5 | 0.5° | 0.0° |
