H9X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C1 | sing | 1.89Å | 1.90Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| BR2 | C10 | sing | 1.89Å | 1.90Å | |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | S1 | sing | 1.66Å | 1.61Å | |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| O4 | N2 | sing | 1.46Å | 1.38Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | S1 | sing | 1.81Å | 1.61Å | |
| O6 | N3 | sing | 1.46Å | 1.39Å | |
| C8 | N3 | sing | 1.40Å | 1.41Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | N2 | sing | 1.40Å | 1.39Å | |
| C12 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| S1 | N1 | sing | 1.75Å | 1.64Å | |
| S1 | O2 | sing | 1.66Å | 1.63Å | |
| N3 | O5 | sing | 1.46Å | 1.39Å | |
| N2 | O3 | sing | 1.46Å | 1.39Å | |
| C7 | N1 | sing | 1.41Å | 1.36Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| O5 | H12 | sing | 0.97Å | 0.95Å | |
| O6 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C1 | C2 | 119.9° | 120.0° |
| BR1 | C1 | C6 | 121.6° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C2 | C1 | C6 | 118.4° | 120.0° |
| C1 | C2 | H7 | 119.7° | 120.0° |
| C2 | C3 | C4 | 121.7° | 120.0° |
| C2 | C3 | H6 | 119.1° | 120.0° |
| C3 | C2 | H7 | 119.7° | 120.0° |
| BR2 | C10 | C9 | 123.8° | 119.9° |
| BR2 | C10 | C11 | 117.3° | 119.9° |
| C1 | C6 | C5 | 120.9° | 120.0° |
| C1 | C6 | H2 | 119.6° | 120.0° |
| C3 | C4 | C5 | 117.6° | 120.1° |
| C3 | C4 | S1 | 117.1° | 119.9° |
| C4 | C3 | H6 | 119.1° | 120.0° |
| O1 | S1 | C4 | 100.2° | 180.0° |
| O1 | S1 | N1 | 114.6° | 90.0° |
| O1 | S1 | O2 | 107.8° | 90.0° |
| S1 | O1 | H8 | 109.5° | 114.0° |
| C9 | C10 | C11 | 119.0° | 120.2° |
| C10 | C9 | C8 | 120.4° | 120.1° |
| C10 | C9 | H4 | 119.8° | 119.9° |
| C10 | C11 | C12 | 120.9° | 120.1° |
| C10 | C11 | H3 | 119.5° | 120.0° |
| C6 | C5 | C4 | 120.8° | 120.0° |
| C6 | C5 | H1 | 119.6° | 120.0° |
| C5 | C6 | H2 | 119.5° | 120.0° |
| C9 | C8 | N3 | 118.9° | 120.0° |
| C9 | C8 | C7 | 119.7° | 119.9° |
| C8 | C9 | H4 | 119.8° | 120.0° |
| C11 | C12 | N2 | 115.5° | 120.1° |
| C11 | C12 | C7 | 121.2° | 119.9° |
| C12 | C11 | H3 | 119.6° | 119.9° |
| O4 | N2 | C12 | 118.6° | 111.0° |
| O4 | N2 | O3 | 121.6° | 111.0° |
| N2 | O4 | H11 | 109.5° | 114.0° |
| C5 | C4 | S1 | 125.4° | 120.0° |
| C4 | C5 | H1 | 119.6° | 120.0° |
| C4 | S1 | N1 | 111.7° | 90.0° |
| C4 | S1 | O2 | 113.2° | 90.0° |
| O6 | N3 | C8 | 119.9° | 111.0° |
| O6 | N3 | O5 | 118.8° | 111.0° |
| N3 | O6 | H13 | 109.5° | 114.0° |
| N3 | C8 | C7 | 121.3° | 120.1° |
| C8 | N3 | O5 | 121.2° | 111.0° |
| C8 | C7 | C12 | 118.8° | 119.8° |
| C8 | C7 | N1 | 122.6° | 120.1° |
| N2 | C12 | C7 | 123.3° | 120.1° |
| C12 | N2 | O3 | 119.8° | 111.0° |
| C12 | C7 | N1 | 118.5° | 120.1° |
| N1 | S1 | O2 | 109.1° | 120.0° |
| S1 | N1 | C7 | 117.0° | 120.0° |
| S1 | N1 | H5 | 107.6° | 120.0° |
| S1 | O2 | H9 | 109.5° | 114.0° |
| N3 | O5 | H12 | 109.5° | 114.0° |
| N2 | O3 | H10 | 109.5° | 114.0° |
| C7 | N1 | H5 | 107.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C1 | C2 | C6 | 179.3° | 179.4° |
| BR1 | C1 | C2 | C3 | 179.4° | 179.6° |
| BR1 | C1 | C6 | C5 | 179.4° | 179.9° |
| BR1 | C1 | C6 | H2 | 0.5° | 0.0° |
| BR1 | C1 | C2 | H7 | 0.6° | 0.6° |
| C1 | C2 | C3 | H7 | 180.0° | 179.1° |
| C1 | C2 | C3 | C4 | 0.3° | 0.6° |
| C2 | C1 | C6 | C5 | 0.2° | 0.6° |
| C2 | C1 | C6 | H2 | 179.8° | 179.4° |
| C1 | C2 | C3 | H6 | 179.7° | 179.4° |
| C3 | C2 | C1 | C6 | 0.1° | 0.9° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | S1 | 179.1° | 179.7° |
| BR2 | C10 | C9 | C11 | 178.9° | 180.0° |
| BR2 | C10 | C9 | C8 | 179.3° | 179.5° |
| BR2 | C10 | C11 | C12 | 179.5° | 180.0° |
| BR2 | C10 | C11 | H3 | 0.5° | 0.3° |
| BR2 | C10 | C9 | H4 | 0.6° | 0.3° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | H1 | 179.7° | 180.0° |
| C6 | C1 | C2 | H7 | 179.9° | 180.0° |
| C3 | C4 | S1 | O1 | 34.6° | 161.1° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C3 | C4 | C5 | S1 | 178.5° | 179.7° |
| C3 | C4 | S1 | N1 | 87.3° | 29.5° |
| C3 | C4 | S1 | O2 | 149.1° | 149.5° |
| C3 | C4 | C5 | H1 | 179.5° | 179.7° |
| C4 | C3 | C2 | H7 | 179.7° | 179.7° |
| O1 | S1 | C4 | C5 | 143.9° | 19.2° |
| O1 | S1 | C4 | N1 | 121.8° | 131.5° |
| O1 | S1 | C4 | O2 | 114.5° | 11.5° |
| O1 | S1 | N1 | O2 | 120.9° | 90.0° |
| O1 | S1 | N1 | C7 | 38.3° | 0.2° |
| O1 | S1 | N1 | H5 | 82.8° | 179.7° |
| O1 | S1 | O2 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | H4 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.5° | 0.0° |
| C10 | C9 | C8 | N3 | 178.8° | 179.7° |
| C10 | C9 | C8 | C7 | 0.5° | 0.8° |
| C9 | C10 | C11 | H3 | 179.5° | 179.8° |
| C11 | C10 | C9 | C8 | 0.4° | 0.5° |
| C10 | C11 | C12 | H3 | 180.0° | 179.8° |
| C10 | C11 | C12 | N2 | 178.9° | 179.7° |
| C10 | C11 | C12 | C7 | 0.4° | 0.2° |
| C11 | C10 | C9 | H4 | 179.6° | 179.7° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | S1 | 179.0° | 180.0° |
| C9 | C8 | N3 | O6 | 14.8° | 33.4° |
| C9 | C8 | N3 | C7 | 178.2° | 179.5° |
| C9 | C8 | C7 | C12 | 1.4° | 0.5° |
| C9 | C8 | N3 | O5 | 162.3° | 90.5° |
| C9 | C8 | C7 | N1 | 178.1° | 179.5° |
| C11 | C12 | N2 | O4 | 42.3° | 139.4° |
| C11 | C12 | C7 | C8 | 1.3° | 0.0° |
| C11 | C12 | N2 | C7 | 178.5° | 179.9° |
| C11 | C12 | N2 | O3 | 135.2° | 96.6° |
| C11 | C12 | C7 | N1 | 178.2° | 180.0° |
| O4 | N2 | C12 | O3 | 177.5° | 123.9° |
| O4 | N2 | C12 | C7 | 139.2° | 40.5° |
| O4 | N2 | O3 | H10 | 180.0° | 56.1° |
| C5 | C4 | S1 | N1 | 94.2° | 150.7° |
| C5 | C4 | S1 | O2 | 29.4° | 30.7° |
| C4 | C5 | C6 | H2 | 179.6° | 180.0° |
| C5 | C4 | C3 | H6 | 179.6° | 180.0° |
| C4 | S1 | N1 | O2 | 126.0° | 90.0° |
| C4 | S1 | N1 | C7 | 74.8° | 179.7° |
| S1 | C4 | C5 | H1 | 1.0° | 0.0° |
| C4 | S1 | N1 | H5 | 164.1° | 0.4° |
| S1 | C4 | C3 | H6 | 1.0° | 0.3° |
| C4 | S1 | O1 | H8 | 180.0° | 128.5° |
| C4 | S1 | O2 | H9 | 70.2° | 0.0° |
| O6 | N3 | C8 | O5 | 177.1° | 124.0° |
| O6 | N3 | C8 | C7 | 167.0° | 146.1° |
| O6 | N3 | O5 | H12 | 180.0° | 180.0° |
| N3 | C8 | C7 | C12 | 179.6° | 180.0° |
| N3 | C8 | C7 | N1 | 3.7° | 0.0° |
| N3 | C8 | C9 | H4 | 1.3° | 0.0° |
| C8 | N3 | O5 | H12 | 2.9° | 56.0° |
| C8 | N3 | O6 | H13 | 180.0° | 56.0° |
| C8 | C7 | C12 | N2 | 179.7° | 179.9° |
| C8 | C7 | C12 | N1 | 176.9° | 180.0° |
| C8 | C7 | N1 | S1 | 92.1° | 57.6° |
| C7 | C8 | N3 | O5 | 15.9° | 89.9° |
| C7 | C8 | C9 | H4 | 179.5° | 179.5° |
| C8 | C7 | N1 | H5 | 146.8° | 122.5° |
| N2 | C12 | C7 | N1 | 3.4° | 0.1° |
| N2 | C12 | C11 | H3 | 1.1° | 0.1° |
| C12 | N2 | O3 | H10 | 2.6° | 180.0° |
| C12 | N2 | O4 | H11 | 180.0° | 178.3° |
| C12 | C7 | N1 | S1 | 84.6° | 122.4° |
| C7 | C12 | N2 | O3 | 43.3° | 83.4° |
| C7 | C12 | C11 | H3 | 179.6° | 180.0° |
| C12 | C7 | N1 | H5 | 36.4° | 57.5° |
| S1 | N1 | C7 | H5 | 121.1° | 179.9° |
| N1 | S1 | O1 | H8 | 60.3° | 99.9° |
| N1 | S1 | O2 | H9 | 54.9° | 90.0° |
| O2 | S1 | N1 | C7 | 159.2° | 89.8° |
| O2 | S1 | N1 | H5 | 38.1° | 90.3° |
| O2 | S1 | O1 | H8 | 61.4° | 140.1° |
| O5 | N3 | O6 | H13 | 2.8° | 180.0° |
| O3 | N2 | O4 | H11 | 2.6° | 54.3° |
| H1 | C5 | C6 | H2 | 0.4° | 0.1° |
| H6 | C3 | C2 | H7 | 0.3° | 0.3° |
