H2D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.40Å | Aromatic |
| C1 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
| O2 | C4 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C7 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | N2 | sing | 1.35Å | 1.36Å | |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C3 | N2 | sing | 1.40Å | 1.41Å | |
| C3 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| O1 | N1 | sing | 1.21Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 107.5° | 103.9° |
| C2 | C1 | O1 | 106.9° | 106.7° |
| C2 | C1 | H9 | 126.5° | 126.6° |
| C1 | C2 | H10 | 126.2° | 128.1° |
| C2 | C3 | N2 | 125.8° | 126.8° |
| C2 | C3 | N1 | 110.4° | 106.2° |
| C3 | C2 | H10 | 126.3° | 128.0° |
| C1 | O1 | N1 | 109.9° | 111.7° |
| O1 | C1 | H9 | 126.6° | 126.7° |
| O2 | C4 | N2 | 121.5° | 119.9° |
| O2 | C4 | C5 | 120.0° | 120.0° |
| C8 | C7 | C5 | 114.4° | 109.5° |
| C8 | C7 | H2 | 108.2° | 109.4° |
| C8 | C7 | H3 | 108.2° | 109.5° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.4° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | C5 | C4 | 107.0° | 109.5° |
| C7 | C5 | C6 | 110.6° | 109.5° |
| C7 | C5 | H1 | 108.7° | 109.5° |
| C5 | C7 | H2 | 108.2° | 109.5° |
| C5 | C7 | H3 | 108.2° | 109.5° |
| N2 | C4 | C5 | 118.5° | 120.0° |
| C4 | N2 | C3 | 123.1° | 120.1° |
| C4 | N2 | H11 | 118.4° | 120.0° |
| C4 | C5 | C6 | 112.9° | 109.5° |
| C4 | C5 | H1 | 108.8° | 109.4° |
| N2 | C3 | N1 | 123.8° | 127.0° |
| C3 | N2 | H11 | 118.4° | 119.9° |
| C3 | N1 | O1 | 105.3° | 111.5° |
| C5 | C6 | C13 | 121.2° | 120.0° |
| C5 | C6 | C9 | 120.9° | 120.0° |
| C6 | C5 | H1 | 108.8° | 109.5° |
| C13 | C6 | C9 | 117.9° | 120.0° |
| C6 | C13 | C12 | 121.0° | 120.0° |
| C6 | C13 | H8 | 119.5° | 119.9° |
| C6 | C9 | C10 | 121.0° | 120.0° |
| C6 | C9 | H12 | 119.5° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.0° |
| C12 | C13 | H8 | 119.5° | 120.0° |
| C13 | C12 | H14 | 120.0° | 120.0° |
| C12 | C11 | C10 | 119.8° | 120.0° |
| C12 | C11 | H13 | 120.1° | 120.0° |
| C11 | C12 | H14 | 120.0° | 120.0° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C9 | C10 | H7 | 119.8° | 120.0° |
| C10 | C9 | H12 | 119.5° | 120.0° |
| C11 | C10 | H7 | 119.9° | 120.0° |
| C10 | C11 | H13 | 120.1° | 120.0° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.4° | 109.5° |
| H4 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H10 | 180.0° | 179.9° |
| C2 | C1 | O1 | H9 | 180.0° | 179.9° |
| C1 | C2 | C3 | N2 | 179.4° | 180.0° |
| C1 | C2 | C3 | N1 | 1.5° | 0.0° |
| C2 | C1 | O1 | N1 | 0.4° | 0.0° |
| C3 | C2 | C1 | O1 | 1.1° | 0.0° |
| C2 | C3 | N2 | C4 | 33.9° | 0.0° |
| C2 | C3 | N2 | N1 | 178.9° | 180.0° |
| C2 | C3 | N1 | O1 | 1.2° | 0.0° |
| C3 | C2 | C1 | H9 | 178.8° | 180.0° |
| C2 | C3 | N2 | H11 | 146.1° | 180.0° |
| C1 | O1 | N1 | C3 | 0.5° | 0.0° |
| O1 | C1 | C2 | H10 | 178.8° | 180.0° |
| O2 | C4 | C5 | C7 | 32.1° | 124.0° |
| O2 | C4 | N2 | C5 | 177.1° | 179.9° |
| O2 | C4 | N2 | C3 | 9.5° | 5.0° |
| O2 | C4 | C5 | C6 | 89.8° | 4.0° |
| O2 | C4 | C5 | H1 | 149.4° | 116.0° |
| O2 | C4 | N2 | H11 | 170.5° | 174.9° |
| C8 | C7 | C5 | H2 | 120.7° | 119.9° |
| C8 | C7 | C5 | H3 | 120.7° | 120.0° |
| C8 | C7 | C5 | C4 | 158.4° | 174.3° |
| C8 | C7 | C5 | C6 | 78.3° | 65.7° |
| C8 | C7 | C5 | H1 | 41.1° | 54.4° |
| C8 | C7 | H2 | H3 | 117.7° | 120.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H6 | 120.0° | 120.1° |
| C7 | C8 | H5 | H6 | 120.0° | 120.0° |
| C7 | C5 | C4 | N2 | 145.0° | 55.9° |
| C7 | C5 | C4 | C6 | 121.9° | 120.0° |
| C7 | C5 | C4 | H1 | 117.2° | 120.0° |
| C7 | C5 | C6 | H1 | 119.3° | 120.1° |
| C7 | C5 | C6 | C13 | 58.3° | 120.0° |
| C7 | C5 | C6 | C9 | 120.5° | 60.2° |
| C5 | C7 | H2 | H3 | 117.8° | 120.0° |
| C5 | C7 | C8 | H4 | 180.0° | 175.1° |
| C5 | C7 | C8 | H5 | 60.0° | 64.8° |
| C5 | C7 | C8 | H6 | 60.0° | 55.1° |
| C4 | N2 | C3 | H11 | 180.0° | 180.0° |
| C4 | N2 | C3 | N1 | 147.2° | 180.0° |
| N2 | C4 | C5 | C6 | 93.1° | 175.9° |
| N2 | C4 | C5 | H1 | 27.8° | 64.1° |
| C5 | C4 | N2 | C3 | 173.4° | 174.9° |
| C4 | C5 | C6 | H1 | 120.9° | 119.9° |
| C4 | C5 | C6 | C13 | 61.5° | 120.0° |
| C4 | C5 | C6 | C9 | 119.7° | 59.8° |
| C4 | C5 | C7 | H2 | 37.7° | 65.8° |
| C4 | C5 | C7 | H3 | 80.9° | 54.3° |
| C5 | C4 | N2 | H11 | 6.6° | 5.1° |
| N2 | C3 | N1 | O1 | 179.7° | 180.0° |
| N2 | C3 | C2 | H10 | 0.6° | 0.1° |
| N1 | C3 | C2 | H10 | 178.4° | 180.0° |
| N1 | C3 | N2 | H11 | 32.8° | 0.0° |
| N1 | O1 | C1 | H9 | 179.6° | 180.0° |
| C5 | C6 | C13 | C9 | 178.9° | 179.8° |
| C5 | C6 | C13 | C12 | 180.0° | 180.0° |
| C5 | C6 | C9 | C10 | 179.7° | 180.0° |
| C6 | C5 | C7 | H2 | 161.0° | 54.2° |
| C6 | C5 | C7 | H3 | 42.4° | 174.3° |
| C5 | C6 | C13 | H8 | 0.0° | 0.0° |
| C5 | C6 | C9 | H12 | 0.3° | 0.1° |
| C6 | C13 | C12 | H8 | 180.0° | 180.0° |
| C6 | C13 | C12 | C11 | 0.5° | 0.0° |
| C13 | C6 | C9 | C10 | 1.4° | 0.2° |
| C13 | C6 | C5 | H1 | 177.7° | 0.1° |
| C13 | C6 | C9 | H12 | 178.6° | 179.7° |
| C6 | C13 | C12 | H14 | 179.5° | 180.0° |
| C9 | C6 | C13 | C12 | 1.1° | 0.2° |
| C6 | C9 | C10 | H12 | 180.0° | 179.9° |
| C6 | C9 | C10 | C11 | 1.1° | 0.0° |
| C9 | C6 | C5 | H1 | 1.2° | 179.7° |
| C6 | C9 | C10 | H7 | 178.9° | 180.0° |
| C9 | C6 | C13 | H8 | 178.9° | 179.8° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.2° |
| C13 | C12 | C11 | H13 | 179.8° | 180.0° |
| C12 | C11 | C10 | C9 | 0.5° | 0.3° |
| C12 | C11 | C10 | H13 | 180.0° | 179.8° |
| C12 | C11 | C10 | H7 | 179.5° | 179.7° |
| C11 | C12 | C13 | H8 | 179.5° | 180.0° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | H13 | 179.5° | 180.0° |
| C11 | C10 | C9 | H12 | 178.9° | 179.9° |
| C10 | C11 | C12 | H14 | 179.8° | 179.8° |
| H1 | C5 | C7 | H2 | 79.6° | 174.3° |
| H1 | C5 | C7 | H3 | 161.8° | 65.7° |
| H2 | C7 | C8 | H4 | 59.2° | 55.2° |
| H2 | C7 | C8 | H5 | 60.7° | 175.2° |
| H2 | C7 | C8 | H6 | 179.2° | 64.8° |
| H3 | C7 | C8 | H4 | 59.3° | 64.8° |
| H3 | C7 | C8 | H5 | 179.3° | 55.2° |
| H3 | C7 | C8 | H6 | 60.7° | 175.1° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | C9 | H12 | 1.1° | 0.1° |
| H7 | C10 | C11 | H13 | 0.5° | 0.0° |
| H8 | C13 | C12 | H14 | 0.6° | 0.1° |
| H9 | C1 | C2 | H10 | 1.2° | 0.1° |
| H13 | C11 | C12 | H14 | 0.2° | 0.0° |
