XH3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.35Å | 1.27Å | |
| C2 | C3 | sing | 1.48Å | 1.52Å | |
| C3 | N4 | doub | 1.32Å | 1.32Å | Aromatic |
| N4 | C5 | sing | 1.33Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | N11 | sing | 1.34Å | 1.37Å | Aromatic |
| N11 | C12 | doub | 1.32Å | 1.32Å | Aromatic |
| C12 | N13 | sing | 1.38Å | 1.37Å | |
| N13 | C14 | sing | 1.40Å | 1.41Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | O19 | sing | 1.36Å | 1.37Å | |
| C18 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | O21 | doub | 1.21Å | 1.25Å | |
| C12 | C3 | sing | 1.42Å | 1.43Å | Aromatic |
| C10 | C5 | doub | 1.42Å | 1.41Å | Aromatic |
| C20 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 117.8° | 120.0° |
| O1 | C2 | O21 | 125.1° | 120.0° |
| C2 | O1 | H1 | 109.5° | 117.0° |
| C2 | C3 | N4 | 115.7° | 119.8° |
| C3 | C2 | O21 | 117.1° | 120.0° |
| C2 | C3 | C12 | 122.4° | 119.8° |
| C3 | N4 | C5 | 117.0° | 119.9° |
| N4 | C3 | C12 | 121.9° | 120.4° |
| N4 | C5 | C6 | 119.7° | 121.0° |
| N4 | C5 | C10 | 121.1° | 119.8° |
| C5 | C6 | C7 | 120.1° | 119.7° |
| C6 | C5 | C10 | 119.2° | 119.2° |
| C5 | C6 | H6 | 119.9° | 120.1° |
| C6 | C7 | C8 | 120.7° | 121.0° |
| C7 | C6 | H6 | 120.0° | 120.2° |
| C6 | C7 | H7 | 119.7° | 119.5° |
| C7 | C8 | C9 | 120.7° | 121.0° |
| C8 | C7 | H7 | 119.7° | 119.5° |
| C7 | C8 | H8 | 119.6° | 119.4° |
| C8 | C9 | C10 | 120.2° | 119.8° |
| C9 | C8 | H8 | 119.7° | 119.6° |
| C8 | C9 | H9 | 119.9° | 120.1° |
| C9 | C10 | N11 | 119.7° | 120.9° |
| C9 | C10 | C5 | 119.1° | 119.3° |
| C10 | C9 | H9 | 119.9° | 120.1° |
| C10 | N11 | C12 | 117.2° | 119.7° |
| N11 | C10 | C5 | 121.2° | 119.8° |
| N11 | C12 | N13 | 119.5° | 119.8° |
| N11 | C12 | C3 | 121.7° | 120.3° |
| C12 | N13 | C14 | 130.7° | 120.0° |
| N13 | C12 | C3 | 118.8° | 119.9° |
| C12 | N13 | H13 | 114.7° | 120.0° |
| N13 | C14 | C15 | 119.2° | 120.1° |
| N13 | C14 | C20 | 120.9° | 120.0° |
| C14 | N13 | H13 | 114.6° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.1° |
| C15 | C14 | C20 | 119.8° | 119.9° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C15 | C16 | C17 | 120.6° | 120.1° |
| C16 | C15 | H15 | 120.1° | 120.0° |
| C15 | C16 | H16 | 119.7° | 120.0° |
| C16 | C17 | C18 | 119.5° | 120.1° |
| C17 | C16 | H16 | 119.7° | 119.9° |
| C16 | C17 | H17 | 120.3° | 119.9° |
| C17 | C18 | O19 | 120.2° | 120.1° |
| C17 | C18 | C20 | 120.3° | 119.9° |
| C18 | C17 | H17 | 120.3° | 119.9° |
| O19 | C18 | C20 | 119.4° | 120.0° |
| C18 | O19 | H19 | 109.5° | 114.0° |
| C18 | C20 | C14 | 119.9° | 119.9° |
| C18 | C20 | H20 | 120.0° | 120.0° |
| C14 | C20 | H20 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | O21 | 179.9° | 179.9° |
| O1 | C2 | C3 | N4 | 178.9° | 7.6° |
| O1 | C2 | C3 | C12 | 0.9° | 172.5° |
| C2 | C3 | N4 | C12 | 179.8° | 179.9° |
| C2 | C3 | N4 | C5 | 179.5° | 180.0° |
| C2 | C3 | C12 | N11 | 179.0° | 180.0° |
| C2 | C3 | C12 | N13 | 2.9° | 0.1° |
| C3 | C2 | O1 | H1 | 179.9° | 180.0° |
| C3 | N4 | C5 | C6 | 178.8° | 180.0° |
| N4 | C3 | C12 | N11 | 0.8° | 0.1° |
| N4 | C3 | C12 | N13 | 177.3° | 180.0° |
| N4 | C3 | C2 | O21 | 1.2° | 172.3° |
| C3 | N4 | C5 | C10 | 0.2° | 0.1° |
| N4 | C5 | C6 | C10 | 179.0° | 179.9° |
| N4 | C5 | C6 | C7 | 179.0° | 180.0° |
| N4 | C5 | C10 | C9 | 179.0° | 179.8° |
| N4 | C5 | C10 | N11 | 0.3° | 0.1° |
| C5 | N4 | C3 | C12 | 0.3° | 0.1° |
| N4 | C5 | C6 | H6 | 1.0° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C6 | C5 | C10 | C9 | 0.0° | 0.3° |
| C6 | C5 | C10 | N11 | 178.7° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.3° |
| C7 | C6 | C5 | C10 | 0.0° | 0.1° |
| C6 | C7 | C8 | H8 | 179.9° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.6° |
| C7 | C8 | C9 | C10 | 0.1° | 0.6° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 179.9° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 179.5° |
| C8 | C9 | C10 | N11 | 178.7° | 179.7° |
| C8 | C9 | C10 | C5 | 0.1° | 0.5° |
| C9 | C8 | C7 | H7 | 179.9° | 179.7° |
| C9 | C10 | N11 | C5 | 178.7° | 179.7° |
| C9 | C10 | N11 | C12 | 178.5° | 179.8° |
| C10 | C9 | C8 | H8 | 179.9° | 179.8° |
| C10 | N11 | C12 | N13 | 177.4° | 180.0° |
| C10 | N11 | C12 | C3 | 0.7° | 0.1° |
| N11 | C10 | C9 | H9 | 1.3° | 0.2° |
| N11 | C12 | N13 | C3 | 178.1° | 179.9° |
| N11 | C12 | N13 | C14 | 0.3° | 10.8° |
| C12 | N11 | C10 | C5 | 0.2° | 0.0° |
| N11 | C12 | N13 | H13 | 179.7° | 169.2° |
| C12 | N13 | C14 | H13 | 180.0° | 179.9° |
| C12 | N13 | C14 | C15 | 163.8° | 25.7° |
| C12 | N13 | C14 | C20 | 19.0° | 154.6° |
| N13 | C14 | C15 | C20 | 177.2° | 179.7° |
| N13 | C14 | C15 | C16 | 177.1° | 179.8° |
| N13 | C14 | C20 | C18 | 177.1° | 179.8° |
| C14 | N13 | C12 | C3 | 178.4° | 169.1° |
| N13 | C14 | C15 | H15 | 2.9° | 0.2° |
| N13 | C14 | C20 | H20 | 2.9° | 0.3° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C20 | C18 | 0.1° | 0.1° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | C20 | H20 | 179.9° | 180.0° |
| C15 | C14 | N13 | H13 | 16.2° | 154.3° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C14 | C20 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | O19 | 179.0° | 180.0° |
| C16 | C17 | C18 | C20 | 0.1° | 0.0° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| C17 | C18 | O19 | C20 | 179.1° | 180.0° |
| C17 | C18 | C20 | C14 | 0.1° | 0.1° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C18 | C20 | H20 | 180.0° | 180.0° |
| C17 | C18 | O19 | H19 | 180.0° | 90.0° |
| O19 | C18 | C20 | C14 | 179.0° | 180.0° |
| O19 | C18 | C17 | H17 | 1.0° | 0.0° |
| O19 | C18 | C20 | H20 | 0.9° | 0.0° |
| C18 | C20 | C14 | H20 | 180.0° | 180.0° |
| C20 | C18 | C17 | H17 | 180.0° | 180.0° |
| C20 | C18 | O19 | H19 | 0.9° | 90.0° |
| O21 | C2 | C3 | C12 | 179.0° | 7.6° |
| O21 | C2 | O1 | H1 | 0.0° | 0.1° |
| C3 | C12 | N13 | H13 | 1.6° | 10.9° |
| C10 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C10 | C9 | H9 | 180.0° | 180.0° |
| C20 | C14 | C15 | H15 | 179.9° | 180.0° |
| C20 | C14 | N13 | H13 | 161.0° | 25.5° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.1° |
| H8 | C8 | C9 | H9 | 0.1° | 0.3° |
