HXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | sing | 1.50Å | 1.54Å | |
| N1 | C10 | sing | 1.47Å | 1.57Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.50Å | 1.34Å | |
| C5 | C6 | doub | 1.29Å | 1.38Å | |
| C10 | C11 | sing | 1.51Å | 1.47Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O20 | sing | 1.36Å | 1.47Å | |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| O20 | C21 | sing | 1.36Å | 1.47Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.45Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 113.8° | 109.4° |
| N1 | C1 | C6 | 116.1° | 109.4° |
| C1 | N1 | C10 | 115.1° | 111.0° |
| N1 | C1 | H1 | 101.3° | 109.4° |
| C1 | N1 | HN1 | 107.6° | 111.0° |
| C2 | C1 | C6 | 109.9° | 110.1° |
| C1 | C2 | O2 | 113.0° | 109.6° |
| C1 | C2 | C3 | 112.0° | 108.4° |
| C2 | C1 | H1 | 108.8° | 109.4° |
| C1 | C2 | H2 | 106.2° | 109.7° |
| C1 | C6 | C5 | 110.4° | 124.1° |
| C6 | C1 | H1 | 106.1° | 109.2° |
| C1 | C6 | H6 | 124.8° | 117.9° |
| N1 | C10 | C11 | 112.1° | 109.5° |
| C10 | N1 | HN1 | 107.6° | 110.9° |
| N1 | C10 | H10 | 108.6° | 109.4° |
| N1 | C10 | H10A | 108.0° | 109.5° |
| O2 | C2 | C3 | 112.3° | 109.6° |
| O2 | C2 | H2 | 105.7° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | O3 | 108.3° | 109.6° |
| C2 | C3 | C4 | 111.2° | 108.4° |
| C3 | C2 | H2 | 107.0° | 109.8° |
| C2 | C3 | H3 | 109.0° | 109.7° |
| O3 | C3 | C4 | 109.3° | 109.7° |
| O3 | C3 | H3 | 111.0° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | O4 | 109.9° | 109.4° |
| C3 | C4 | C5 | 109.7° | 110.2° |
| C4 | C3 | H3 | 108.0° | 109.8° |
| C3 | C4 | H4 | 109.4° | 109.3° |
| O4 | C4 | C5 | 110.5° | 109.4° |
| O4 | C4 | H4 | 108.6° | 109.3° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | C6 | 119.7° | 124.0° |
| C5 | C4 | H4 | 108.8° | 109.3° |
| C4 | C5 | H5 | 120.1° | 118.0° |
| C6 | C5 | H5 | 120.1° | 118.0° |
| C5 | C6 | H6 | 124.8° | 118.0° |
| C10 | C11 | C12 | 121.2° | 120.0° |
| C10 | C11 | C16 | 120.5° | 119.9° |
| C11 | C10 | H10 | 108.6° | 109.5° |
| C11 | C10 | H10A | 108.0° | 109.5° |
| C12 | C11 | C16 | 118.2° | 120.1° |
| C11 | C12 | C13 | 121.1° | 120.1° |
| C11 | C12 | H12 | 119.4° | 119.9° |
| C11 | C16 | C15 | 121.4° | 120.0° |
| C11 | C16 | H16 | 119.3° | 120.0° |
| C12 | C13 | C14 | 119.1° | 120.0° |
| C13 | C12 | H12 | 119.5° | 120.0° |
| C12 | C13 | H13 | 120.5° | 120.1° |
| C13 | C14 | C15 | 120.8° | 119.9° |
| C13 | C14 | O20 | 119.2° | 120.1° |
| C14 | C13 | H13 | 120.4° | 120.0° |
| C15 | C14 | O20 | 120.0° | 120.1° |
| C14 | C15 | C16 | 119.4° | 120.0° |
| C14 | C15 | H15 | 120.3° | 120.0° |
| C14 | O20 | C21 | 127.9° | 118.0° |
| C16 | C15 | H15 | 120.3° | 120.0° |
| C15 | C16 | H16 | 119.3° | 120.0° |
| O20 | C21 | C22 | 119.1° | 120.0° |
| O20 | C21 | C26 | 121.2° | 120.1° |
| C22 | C21 | C26 | 119.7° | 119.8° |
| C21 | C22 | C23 | 121.1° | 119.9° |
| C21 | C22 | H22 | 119.4° | 120.0° |
| C21 | C26 | C25 | 120.2° | 119.9° |
| C21 | C26 | H26 | 119.9° | 120.0° |
| C22 | C23 | C24 | 118.8° | 120.1° |
| C23 | C22 | H22 | 119.5° | 120.0° |
| C22 | C23 | H23 | 120.6° | 119.9° |
| C23 | C24 | C25 | 121.5° | 120.1° |
| C24 | C23 | H23 | 120.6° | 120.0° |
| C23 | C24 | H24 | 119.3° | 119.9° |
| C24 | C25 | C26 | 118.8° | 120.1° |
| C25 | C24 | H24 | 119.3° | 120.0° |
| C24 | C25 | H25 | 120.6° | 119.9° |
| C26 | C25 | H25 | 120.6° | 120.0° |
| C25 | C26 | H26 | 119.9° | 120.1° |
| H10 | C10 | H10A | 111.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C6 | 132.2° | 120.2° |
| N1 | C1 | C2 | H1 | 112.1° | 119.7° |
| N1 | C1 | C6 | H1 | 111.6° | 119.7° |
| C1 | N1 | C10 | HN1 | 120.0° | 123.9° |
| N1 | C1 | C2 | O2 | 51.9° | 70.7° |
| N1 | C1 | C2 | C3 | 179.9° | 169.6° |
| N1 | C1 | C6 | C5 | 179.6° | 137.3° |
| C1 | N1 | C10 | C11 | 124.9° | 180.0° |
| N1 | C1 | C2 | H2 | 63.6° | 49.7° |
| N1 | C1 | C6 | H6 | 0.4° | 42.7° |
| C1 | N1 | C10 | H10 | 115.2° | 60.0° |
| C1 | N1 | C10 | H10A | 6.0° | 60.0° |
| C2 | C1 | C6 | H1 | 117.4° | 120.1° |
| C2 | C1 | N1 | C10 | 179.9° | 155.0° |
| C1 | C2 | O2 | C3 | 127.9° | 118.9° |
| C1 | C2 | O2 | H2 | 115.7° | 120.5° |
| C1 | C2 | C3 | H2 | 115.9° | 119.8° |
| C1 | C2 | C3 | O3 | 170.0° | 172.8° |
| C1 | C2 | C3 | C4 | 49.8° | 67.4° |
| C2 | C1 | C6 | C5 | 48.7° | 17.1° |
| C2 | C1 | N1 | HN1 | 60.1° | 81.1° |
| C1 | C2 | O2 | HO2 | 104.9° | 180.0° |
| C1 | C2 | C3 | H3 | 69.2° | 52.5° |
| C2 | C1 | C6 | H6 | 131.4° | 162.9° |
| C6 | C1 | N1 | C10 | 51.0° | 84.3° |
| C6 | C1 | C2 | O2 | 175.9° | 169.1° |
| C6 | C1 | C2 | C3 | 47.9° | 49.4° |
| C1 | C6 | C5 | C4 | 58.6° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | N1 | HN1 | 69.0° | 39.6° |
| C6 | C1 | C2 | H2 | 68.6° | 70.5° |
| C1 | C6 | C5 | H5 | 121.5° | 179.5° |
| N1 | C10 | C11 | H10 | 120.0° | 120.0° |
| N1 | C10 | C11 | H10A | 118.9° | 120.0° |
| N1 | C10 | C11 | C12 | 44.2° | 90.0° |
| N1 | C10 | C11 | C16 | 136.6° | 90.3° |
| C10 | N1 | C1 | H1 | 63.4° | 35.3° |
| N1 | C10 | H10 | H10A | 118.9° | 120.0° |
| O2 | C2 | C3 | H2 | 115.6° | 120.5° |
| O2 | C2 | C3 | O3 | 61.6° | 53.2° |
| O2 | C2 | C3 | C4 | 178.2° | 172.9° |
| O2 | C2 | C1 | H1 | 60.2° | 49.0° |
| O2 | C2 | C3 | H3 | 59.2° | 67.2° |
| C2 | C3 | O3 | C4 | 121.3° | 119.0° |
| C2 | C3 | O3 | H3 | 119.6° | 120.4° |
| C2 | C3 | C4 | H3 | 119.6° | 119.8° |
| C2 | C3 | C4 | O4 | 174.0° | 169.7° |
| C2 | C3 | C4 | C5 | 52.4° | 49.4° |
| C3 | C2 | C1 | H1 | 67.8° | 70.6° |
| C3 | C2 | O2 | HO2 | 127.2° | 61.1° |
| C2 | C3 | O3 | HO3 | 61.6° | 180.0° |
| C2 | C3 | C4 | H4 | 66.9° | 70.7° |
| O3 | C3 | C4 | H3 | 120.8° | 120.5° |
| O3 | C3 | C4 | O4 | 66.4° | 70.6° |
| O3 | C3 | C4 | C5 | 171.9° | 169.1° |
| O3 | C3 | C2 | H2 | 54.0° | 67.3° |
| O3 | C3 | C4 | H4 | 52.7° | 49.0° |
| C3 | C4 | O4 | C5 | 121.1° | 120.7° |
| C3 | C4 | O4 | H4 | 119.6° | 119.7° |
| C3 | C4 | C5 | H4 | 119.6° | 120.1° |
| C3 | C4 | C5 | C6 | 59.6° | 17.1° |
| C4 | C3 | C2 | H2 | 66.2° | 52.4° |
| C4 | C3 | O3 | HO3 | 59.7° | 61.0° |
| C3 | C4 | O4 | HO4 | 40.0° | 180.0° |
| C3 | C4 | C5 | H5 | 120.4° | 162.8° |
| O4 | C4 | C5 | H4 | 119.1° | 119.6° |
| O4 | C4 | C5 | C6 | 179.1° | 137.3° |
| O4 | C4 | C3 | H3 | 54.4° | 49.8° |
| O4 | C4 | C5 | H5 | 0.9° | 42.6° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 67.2° | 70.4° |
| C5 | C4 | O4 | HO4 | 81.1° | 59.3° |
| C4 | C5 | C6 | H6 | 121.5° | 179.6° |
| C5 | C6 | C1 | H1 | 68.8° | 103.0° |
| C6 | C5 | C4 | H4 | 60.0° | 103.0° |
| C10 | C11 | C12 | C16 | 179.3° | 179.7° |
| C10 | C11 | C12 | C13 | 179.5° | 180.0° |
| C10 | C11 | C16 | C15 | 179.6° | 179.8° |
| C11 | C10 | N1 | HN1 | 4.9° | 56.1° |
| C11 | C10 | H10 | H10A | 118.9° | 120.1° |
| C10 | C11 | C12 | H12 | 0.5° | 0.0° |
| C10 | C11 | C16 | H16 | 0.4° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | C11 | C16 | C15 | 0.3° | 0.6° |
| C12 | C11 | C10 | H10 | 75.8° | 30.0° |
| C12 | C11 | C10 | H10A | 163.0° | 150.0° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| C12 | C11 | C16 | H16 | 179.7° | 179.7° |
| C16 | C11 | C12 | C13 | 0.2° | 0.4° |
| C11 | C16 | C15 | C14 | 0.3° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C16 | C11 | C10 | H10 | 103.4° | 149.7° |
| C16 | C11 | C10 | H10A | 17.7° | 29.7° |
| C16 | C11 | C12 | H12 | 179.7° | 179.7° |
| C11 | C16 | C15 | H15 | 179.7° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.4° | 0.1° |
| C12 | C13 | C14 | O20 | 179.4° | 180.0° |
| C13 | C14 | C15 | O20 | 179.8° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.3° |
| C13 | C14 | O20 | C21 | 105.4° | 0.6° |
| C14 | C13 | C12 | H12 | 179.7° | 179.9° |
| C13 | C14 | C15 | H15 | 179.6° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C15 | C14 | O20 | C21 | 74.8° | 179.5° |
| C15 | C14 | C13 | H13 | 179.6° | 180.0° |
| C14 | C15 | C16 | H16 | 179.6° | 179.7° |
| O20 | C14 | C15 | C16 | 179.4° | 179.8° |
| C14 | O20 | C21 | C22 | 139.4° | 90.0° |
| C14 | O20 | C21 | C26 | 41.1° | 90.2° |
| O20 | C14 | C13 | H13 | 0.6° | 0.1° |
| O20 | C14 | C15 | H15 | 0.6° | 0.0° |
| O20 | C21 | C22 | C26 | 179.6° | 179.8° |
| O20 | C21 | C22 | C23 | 179.9° | 180.0° |
| O20 | C21 | C26 | C25 | 179.8° | 179.7° |
| O20 | C21 | C22 | H22 | 0.1° | 0.1° |
| O20 | C21 | C26 | H26 | 0.2° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.3° | 0.1° |
| C22 | C21 | C26 | C25 | 0.3° | 0.5° |
| C21 | C22 | C23 | H23 | 179.7° | 180.0° |
| C22 | C21 | C26 | H26 | 179.7° | 179.7° |
| C26 | C21 | C22 | C23 | 0.3° | 0.2° |
| C21 | C26 | C25 | C24 | 0.2° | 0.6° |
| C21 | C26 | C25 | H26 | 180.0° | 179.7° |
| C26 | C21 | C22 | H22 | 179.7° | 179.7° |
| C21 | C26 | C25 | H25 | 179.8° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C22 | C23 | C24 | H24 | 179.7° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.4° |
| C24 | C23 | C22 | H22 | 179.7° | 180.0° |
| C23 | C24 | C25 | H25 | 179.8° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.7° |
| C25 | C24 | C23 | H23 | 179.7° | 180.0° |
| C24 | C25 | C26 | H26 | 179.7° | 179.7° |
| C26 | C25 | C24 | H24 | 179.7° | 179.7° |
| H1 | C1 | N1 | HN1 | 176.6° | 159.2° |
| H1 | C1 | C2 | H2 | 175.7° | 169.5° |
| H1 | C1 | C6 | H6 | 111.2° | 77.0° |
| HN1 | N1 | C10 | H10 | 124.9° | 176.1° |
| HN1 | N1 | C10 | H10A | 114.0° | 63.9° |
| H2 | C2 | O2 | HO2 | 10.8° | 59.5° |
| H2 | C2 | C3 | H3 | 174.9° | 172.3° |
| H3 | C3 | O3 | HO3 | 178.7° | 59.6° |
| H3 | C3 | C4 | H4 | 173.5° | 169.5° |
| H4 | C4 | O4 | HO4 | 159.6° | 60.3° |
| H4 | C4 | C5 | H5 | 120.0° | 77.1° |
| H5 | C5 | C6 | H6 | 58.5° | 0.5° |
| H12 | C12 | C13 | H13 | 0.3° | 0.0° |
| H15 | C15 | C16 | H16 | 0.4° | 0.0° |
| H22 | C22 | C23 | H23 | 0.3° | 0.1° |
| H23 | C23 | C24 | H24 | 0.3° | 0.0° |
| H24 | C24 | C25 | H25 | 0.2° | 0.0° |
| H25 | C25 | C26 | H26 | 0.2° | 0.0° |
