UH3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C14 | sing | 1.48Å | 1.51Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.48Å | 1.46Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.39Å | 1.39Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C7 | sing | 1.34Å | 1.35Å | |
| C7 | C8 | sing | 1.47Å | 1.50Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | doub | 1.38Å | 1.36Å | |
| C9 | C10 | sing | 1.41Å | 1.43Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N3 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.49Å | |
| N2 | C12 | doub | 1.31Å | 1.33Å | Aromatic |
| C12 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| C14 | N4 | sing | 1.35Å | 1.33Å | |
| C14 | O2 | doub | 1.22Å | 1.24Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N4 | H41 | sing | 0.97Å | 1.00Å | |
| N4 | H42 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.9° | 119.8° |
| C2 | C1 | C14 | 120.3° | 120.1° |
| C1 | C2 | C3 | 120.0° | 119.6° |
| C1 | C2 | H2 | 120.0° | 120.2° |
| C6 | C1 | C14 | 119.8° | 120.1° |
| C1 | C6 | C5 | 121.2° | 120.5° |
| C1 | C6 | H6 | 119.4° | 119.8° |
| C1 | C14 | N4 | 118.1° | 120.0° |
| C1 | C14 | O2 | 119.5° | 120.0° |
| C2 | C3 | C4 | 118.7° | 120.5° |
| C2 | C3 | C8 | 134.3° | 133.2° |
| C3 | C2 | H2 | 120.0° | 120.2° |
| C4 | C3 | C8 | 106.9° | 106.3° |
| C3 | C4 | C5 | 121.7° | 119.3° |
| C3 | C4 | N1 | 109.3° | 109.1° |
| C3 | C8 | C7 | 105.3° | 105.0° |
| C3 | C8 | C9 | 127.2° | 127.5° |
| C5 | C4 | N1 | 129.0° | 131.6° |
| C4 | C5 | C6 | 118.6° | 120.3° |
| C4 | C5 | H5 | 120.7° | 119.8° |
| C4 | N1 | C7 | 111.5° | 111.5° |
| C4 | N1 | H1 | 124.2° | 124.2° |
| C6 | C5 | H5 | 120.7° | 119.9° |
| C5 | C6 | H6 | 119.4° | 119.7° |
| N1 | C7 | C8 | 106.9° | 108.0° |
| N1 | C7 | O1 | 125.8° | 126.0° |
| C7 | N1 | H1 | 124.2° | 124.3° |
| C8 | C7 | O1 | 127.2° | 126.0° |
| C7 | C8 | C9 | 127.3° | 127.5° |
| C8 | C9 | C10 | 135.0° | 120.0° |
| C8 | C9 | H9 | 112.5° | 120.0° |
| C9 | C10 | C11 | 126.9° | 127.0° |
| C9 | C10 | N3 | 127.4° | 127.0° |
| C10 | C9 | H9 | 112.5° | 120.0° |
| C11 | C10 | N3 | 105.5° | 106.0° |
| C10 | C11 | N2 | 110.4° | 107.6° |
| C10 | C11 | C13 | 129.2° | 126.2° |
| C10 | N3 | C12 | 107.0° | 107.1° |
| C10 | N3 | H3 | 126.5° | 126.4° |
| N2 | C11 | C13 | 120.5° | 126.2° |
| C11 | N2 | C12 | 104.5° | 109.8° |
| C11 | C13 | H132 | 109.5° | 109.4° |
| C11 | C13 | H133 | 109.5° | 109.5° |
| C11 | C13 | H131 | 109.5° | 109.4° |
| N2 | C12 | N3 | 112.7° | 109.5° |
| N2 | C12 | H12 | 123.7° | 125.2° |
| C12 | N3 | H3 | 126.5° | 126.5° |
| N3 | C12 | H12 | 123.7° | 125.3° |
| N4 | C14 | O2 | 122.5° | 120.0° |
| C14 | N4 | H41 | 120.0° | 120.0° |
| C14 | N4 | H42 | 120.0° | 120.0° |
| H41 | N4 | H42 | 120.0° | 120.1° |
| H132 | C13 | H133 | 109.4° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H133 | C13 | H131 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C14 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.6° | 0.1° |
| C1 | C2 | C3 | C8 | 174.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C14 | N4 | 12.5° | 180.0° |
| C2 | C1 | C14 | O2 | 167.0° | 0.1° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.4° | 0.0° |
| C1 | C6 | C5 | C4 | 1.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C14 | N4 | 167.5° | 0.0° |
| C6 | C1 | C14 | O2 | 13.1° | 179.9° |
| C1 | C6 | C5 | H5 | 178.9° | 180.0° |
| C6 | C1 | C2 | H2 | 178.6° | 180.0° |
| C14 | C1 | C2 | C3 | 178.6° | 180.0° |
| C14 | C1 | C6 | C5 | 180.0° | 180.0° |
| C1 | C14 | N4 | O2 | 179.4° | 179.9° |
| C14 | C1 | C6 | H6 | 0.1° | 0.0° |
| C14 | C1 | C2 | H2 | 1.5° | 0.0° |
| C1 | C14 | N4 | H41 | 179.4° | 0.0° |
| C1 | C14 | N4 | H42 | 0.6° | 180.0° |
| C2 | C3 | C4 | C8 | 177.3° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | N1 | 178.9° | 179.6° |
| C2 | C3 | C8 | C7 | 178.8° | 179.8° |
| C2 | C3 | C8 | C9 | 2.5° | 0.3° |
| C3 | C4 | C5 | N1 | 178.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | N1 | C7 | 0.3° | 0.4° |
| C4 | C3 | C8 | C7 | 2.1° | 0.2° |
| C4 | C3 | C8 | C9 | 174.3° | 179.8° |
| C3 | C4 | N1 | H1 | 179.7° | 179.9° |
| C3 | C4 | C5 | H5 | 179.2° | 180.0° |
| C4 | C3 | C2 | H2 | 178.3° | 180.0° |
| C8 | C3 | C4 | C5 | 176.8° | 180.0° |
| C8 | C3 | C4 | N1 | 1.5° | 0.4° |
| C3 | C8 | C7 | N1 | 1.9° | 0.1° |
| C3 | C8 | C7 | C9 | 176.3° | 179.9° |
| C3 | C8 | C7 | O1 | 174.4° | 180.0° |
| C3 | C8 | C9 | C10 | 176.1° | 172.7° |
| C3 | C8 | C9 | H9 | 3.9° | 7.3° |
| C8 | C3 | C2 | H2 | 5.2° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | N1 | C7 | 177.9° | 180.0° |
| C5 | C4 | N1 | H1 | 2.1° | 0.3° |
| C4 | C5 | C6 | H6 | 178.9° | 180.0° |
| N1 | C4 | C5 | C6 | 177.2° | 179.6° |
| C4 | N1 | C7 | H1 | 180.0° | 179.7° |
| C4 | N1 | C7 | C8 | 1.1° | 0.3° |
| C4 | N1 | C7 | O1 | 175.3° | 179.8° |
| N1 | C4 | C5 | H5 | 2.8° | 0.4° |
| N1 | C7 | C8 | O1 | 176.3° | 179.9° |
| N1 | C7 | C8 | C9 | 174.4° | 180.0° |
| C7 | C8 | C9 | C10 | 0.6° | 7.4° |
| C8 | C7 | N1 | H1 | 178.9° | 180.0° |
| C7 | C8 | C9 | H9 | 179.4° | 172.6° |
| O1 | C7 | C8 | C9 | 9.3° | 0.1° |
| O1 | C7 | N1 | H1 | 4.7° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 177.0° | 146.5° |
| C8 | C9 | C10 | N3 | 2.8° | 33.4° |
| C9 | C10 | C11 | N3 | 175.2° | 179.9° |
| C9 | C10 | C11 | N2 | 174.8° | 180.0° |
| C9 | C10 | C11 | C13 | 4.8° | 0.1° |
| C9 | C10 | N3 | C12 | 174.8° | 180.0° |
| C9 | C10 | N3 | H3 | 5.1° | 0.1° |
| C10 | C11 | N2 | C13 | 179.7° | 180.0° |
| C10 | C11 | N2 | C12 | 0.3° | 0.0° |
| C11 | C10 | N3 | C12 | 0.4° | 0.1° |
| C11 | C10 | C9 | H9 | 3.0° | 33.5° |
| C11 | C10 | N3 | H3 | 179.7° | 179.9° |
| C10 | C11 | C13 | H132 | 179.6° | 90.0° |
| C10 | C11 | C13 | H133 | 59.6° | 150.0° |
| C10 | C11 | C13 | H131 | 60.4° | 30.0° |
| N3 | C10 | C11 | N2 | 0.4° | 0.0° |
| N3 | C10 | C11 | C13 | 179.9° | 180.0° |
| C10 | N3 | C12 | N2 | 0.2° | 0.0° |
| C10 | N3 | C12 | H3 | 180.0° | 179.9° |
| N3 | C10 | C9 | H9 | 177.2° | 146.6° |
| C10 | N3 | C12 | H12 | 179.8° | 180.0° |
| C11 | N2 | C12 | N3 | 0.0° | 0.0° |
| C11 | N2 | C12 | H12 | 179.9° | 180.0° |
| N2 | C11 | C13 | H132 | 0.0° | 90.0° |
| N2 | C11 | C13 | H133 | 120.0° | 30.0° |
| N2 | C11 | C13 | H131 | 120.0° | 150.1° |
| C13 | C11 | N2 | C12 | 180.0° | 180.0° |
| C11 | C13 | H132 | H133 | 120.0° | 120.0° |
| C11 | C13 | H132 | H131 | 120.0° | 119.9° |
| C11 | C13 | H133 | H131 | 120.0° | 120.0° |
| N2 | C12 | N3 | H12 | 180.0° | 180.0° |
| N2 | C12 | N3 | H3 | 179.8° | 179.9° |
| C14 | N4 | H41 | H42 | 180.0° | 179.9° |
| O2 | C14 | N4 | H41 | 0.0° | 179.9° |
| O2 | C14 | N4 | H42 | 180.0° | 0.0° |
| H5 | C5 | C6 | H6 | 1.1° | 0.0° |
| H3 | N3 | C12 | H12 | 0.2° | 0.1° |
| H132 | C13 | H133 | H131 | 120.0° | 120.1° |
