H4D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C12 | doub | 1.22Å | 1.24Å | |
| O5 | C12 | sing | 1.35Å | 1.25Å | |
| C12 | C11 | sing | 1.48Å | 1.51Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | B1 | sing | 1.42Å | 1.35Å | |
| C9 | B1 | sing | 1.57Å | 1.56Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.42Å | |
| B1 | O3 | sing | 1.42Å | 1.35Å | |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| S1 | C3 | sing | 1.76Å | 1.70Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.69Å | Aromatic |
| C3 | C4 | doub | 1.33Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| O5 | H11 | sing | 0.97Å | 0.95Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C12 | O5 | 124.1° | 120.0° |
| O4 | C12 | C11 | 117.2° | 119.9° |
| O5 | C12 | C11 | 118.7° | 120.0° |
| C12 | O5 | H11 | 109.5° | 117.0° |
| C12 | C11 | C10 | 120.0° | 120.0° |
| C12 | C11 | C13 | 120.6° | 120.1° |
| C10 | C11 | C13 | 119.4° | 119.9° |
| C11 | C10 | C9 | 120.9° | 119.8° |
| C11 | C10 | H6 | 119.5° | 120.1° |
| C11 | C13 | C7 | 120.7° | 120.0° |
| C11 | C13 | H7 | 119.6° | 120.0° |
| C10 | C9 | B1 | 121.3° | 120.0° |
| C10 | C9 | C8 | 118.8° | 120.0° |
| C9 | C10 | H6 | 119.5° | 120.1° |
| C13 | C7 | C8 | 119.3° | 120.1° |
| C13 | C7 | N1 | 118.0° | 119.9° |
| C7 | C13 | H7 | 119.7° | 120.0° |
| O2 | B1 | C9 | 119.8° | 120.0° |
| O2 | B1 | O3 | 118.1° | 120.0° |
| B1 | O2 | H10 | 109.5° | 113.9° |
| B1 | C9 | C8 | 119.8° | 120.0° |
| C9 | B1 | O3 | 122.0° | 120.0° |
| C9 | C8 | C7 | 120.7° | 120.1° |
| C9 | C8 | H5 | 119.6° | 120.0° |
| C8 | C7 | N1 | 122.6° | 120.0° |
| C7 | C8 | H5 | 119.6° | 119.9° |
| C7 | N1 | C1 | 128.4° | 120.0° |
| C7 | N1 | H1 | 115.8° | 120.0° |
| B1 | O3 | H12 | 109.5° | 114.0° |
| N1 | C1 | O1 | 123.2° | 120.0° |
| N1 | C1 | C2 | 115.2° | 120.0° |
| C1 | N1 | H1 | 115.8° | 120.0° |
| O1 | C1 | C2 | 121.5° | 120.0° |
| C1 | C2 | C3 | 115.3° | 109.5° |
| C1 | C2 | H8 | 108.0° | 109.5° |
| C1 | C2 | H9 | 108.0° | 109.4° |
| C2 | C3 | S1 | 121.8° | 125.2° |
| C2 | C3 | C4 | 127.1° | 125.2° |
| C3 | C2 | H8 | 108.0° | 109.5° |
| C3 | C2 | H9 | 108.0° | 109.5° |
| C3 | S1 | C6 | 92.7° | 90.9° |
| S1 | C3 | C4 | 111.1° | 109.6° |
| S1 | C6 | C5 | 111.6° | 109.6° |
| S1 | C6 | H4 | 124.2° | 125.2° |
| C3 | C4 | C5 | 110.7° | 114.9° |
| C3 | C4 | H2 | 124.6° | 122.6° |
| C4 | C5 | C6 | 113.7° | 114.9° |
| C5 | C4 | H2 | 124.7° | 122.5° |
| C4 | C5 | H3 | 123.1° | 122.6° |
| C6 | C5 | H3 | 123.2° | 122.5° |
| C5 | C6 | H4 | 124.2° | 125.2° |
| H8 | C2 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C12 | O5 | C11 | 178.1° | 180.0° |
| O4 | C12 | C11 | C10 | 40.4° | 180.0° |
| O4 | C12 | C11 | C13 | 137.2° | 0.7° |
| O4 | C12 | O5 | H11 | 0.0° | 0.0° |
| O5 | C12 | C11 | C10 | 141.4° | 0.0° |
| O5 | C12 | C11 | C13 | 41.0° | 179.2° |
| C12 | C11 | C10 | C13 | 177.7° | 179.3° |
| C12 | C11 | C10 | C9 | 178.9° | 179.9° |
| C12 | C11 | C13 | C7 | 179.0° | 179.8° |
| C12 | C11 | C10 | H6 | 1.1° | 0.1° |
| C12 | C11 | C13 | H7 | 1.0° | 0.2° |
| C11 | C12 | O5 | H11 | 178.1° | 179.9° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C10 | C11 | C13 | C7 | 1.4° | 0.5° |
| C11 | C10 | C9 | B1 | 179.3° | 180.0° |
| C11 | C10 | C9 | C8 | 1.1° | 0.6° |
| C10 | C11 | C13 | H7 | 178.6° | 179.5° |
| C13 | C11 | C10 | C9 | 1.3° | 0.8° |
| C11 | C13 | C7 | H7 | 180.0° | 180.0° |
| C11 | C13 | C7 | C8 | 1.2° | 0.1° |
| C11 | C13 | C7 | N1 | 179.9° | 179.7° |
| C13 | C11 | C10 | H6 | 178.7° | 179.2° |
| C10 | C9 | B1 | O2 | 35.0° | 179.9° |
| C10 | C9 | B1 | C8 | 178.2° | 179.4° |
| C10 | C9 | C8 | C7 | 0.9° | 0.0° |
| C10 | C9 | B1 | O3 | 147.9° | 0.0° |
| C10 | C9 | C8 | H5 | 179.0° | 179.9° |
| C13 | C7 | C8 | C9 | 1.0° | 0.3° |
| C13 | C7 | C8 | N1 | 178.6° | 179.6° |
| C13 | C7 | N1 | C1 | 170.5° | 33.6° |
| C13 | C7 | N1 | H1 | 9.5° | 146.2° |
| C13 | C7 | C8 | H5 | 178.9° | 179.8° |
| O2 | B1 | C9 | O3 | 177.1° | 179.9° |
| O2 | B1 | C9 | C8 | 143.2° | 0.5° |
| O2 | B1 | O3 | H12 | 180.0° | 0.0° |
| B1 | C9 | C8 | C7 | 179.2° | 179.4° |
| B1 | C9 | C8 | H5 | 0.7° | 0.5° |
| B1 | C9 | C10 | H6 | 0.7° | 0.0° |
| C9 | B1 | O2 | H10 | 180.0° | 180.0° |
| C9 | B1 | O3 | H12 | 2.9° | 179.9° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | N1 | 179.6° | 180.0° |
| C8 | C9 | B1 | O3 | 33.8° | 179.5° |
| C8 | C9 | C10 | H6 | 178.9° | 179.5° |
| C8 | C7 | N1 | C1 | 10.9° | 146.7° |
| C8 | C7 | N1 | H1 | 169.1° | 33.4° |
| C8 | C7 | C13 | H7 | 178.8° | 180.0° |
| C7 | N1 | C1 | H1 | 180.0° | 179.8° |
| C7 | N1 | C1 | O1 | 8.3° | 5.4° |
| C7 | N1 | C1 | C2 | 172.4° | 174.6° |
| N1 | C7 | C8 | H5 | 0.3° | 0.1° |
| N1 | C7 | C13 | H7 | 0.1° | 0.3° |
| O3 | B1 | O2 | H10 | 2.8° | 0.0° |
| N1 | C1 | O1 | C2 | 179.3° | 180.0° |
| N1 | C1 | C2 | C3 | 122.2° | 180.0° |
| N1 | C1 | C2 | H8 | 116.9° | 59.9° |
| N1 | C1 | C2 | H9 | 1.4° | 60.0° |
| O1 | C1 | C2 | C3 | 58.4° | 0.0° |
| O1 | C1 | N1 | H1 | 171.7° | 174.8° |
| O1 | C1 | C2 | H8 | 62.4° | 120.0° |
| O1 | C1 | C2 | H9 | 179.3° | 120.0° |
| C1 | C2 | C3 | H8 | 120.9° | 120.0° |
| C1 | C2 | C3 | H9 | 120.8° | 119.9° |
| C1 | C2 | C3 | S1 | 48.9° | 89.6° |
| C1 | C2 | C3 | C4 | 133.5° | 90.0° |
| C2 | C1 | N1 | H1 | 7.6° | 5.2° |
| C1 | C2 | H8 | H9 | 117.4° | 120.0° |
| C2 | C3 | S1 | C4 | 177.9° | 179.6° |
| C2 | C3 | S1 | C6 | 178.2° | 179.9° |
| C2 | C3 | C4 | C5 | 179.6° | 180.0° |
| C2 | C3 | C4 | H2 | 0.4° | 0.2° |
| C3 | C2 | H8 | H9 | 117.3° | 120.0° |
| S1 | C3 | C4 | C5 | 2.6° | 0.3° |
| C3 | S1 | C6 | C5 | 4.2° | 0.2° |
| S1 | C3 | C4 | H2 | 177.4° | 179.9° |
| C3 | S1 | C6 | H4 | 175.8° | 179.9° |
| S1 | C3 | C2 | H8 | 169.8° | 150.4° |
| S1 | C3 | C2 | H9 | 71.9° | 30.4° |
| C6 | S1 | C3 | C4 | 3.9° | 0.3° |
| S1 | C6 | C5 | C4 | 3.4° | 0.0° |
| S1 | C6 | C5 | H4 | 180.0° | 180.0° |
| S1 | C6 | C5 | H3 | 176.6° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C3 | C4 | C5 | H3 | 179.5° | 179.8° |
| C4 | C3 | C2 | H8 | 12.6° | 30.0° |
| C4 | C3 | C2 | H9 | 105.7° | 150.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 176.6° | 180.0° |
| C6 | C5 | C4 | H2 | 179.5° | 180.0° |
| H2 | C4 | C5 | H3 | 0.5° | 0.0° |
| H3 | C5 | C6 | H4 | 3.4° | 0.0° |
