HAU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.22Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| O1 | C8 | doub | 1.21Å | 1.23Å | |
| N2 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| N3 | C8 | sing | 1.35Å | 1.36Å | |
| N3 | C9 | sing | 1.39Å | 1.41Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | C8 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 120.6° | 120.0° |
| O | C | N1 | 120.9° | 120.0° |
| C1 | C | N1 | 118.5° | 120.0° |
| C | C1 | H1 | 109.5° | 109.5° |
| C | C1 | H1A | 109.5° | 109.4° |
| C | C1 | H1B | 109.5° | 109.5° |
| C | N1 | C3 | 125.7° | 120.7° |
| C | N1 | C7 | 121.6° | 120.6° |
| C3 | N1 | C7 | 112.8° | 118.7° |
| N1 | C3 | C4 | 111.7° | 108.8° |
| N1 | C3 | H3 | 108.9° | 109.6° |
| N1 | C3 | H3A | 108.9° | 109.6° |
| N1 | C7 | C6 | 111.9° | 108.6° |
| N1 | C7 | H7 | 108.8° | 109.6° |
| N1 | C7 | H7A | 108.8° | 109.6° |
| O1 | C8 | N3 | 124.6° | 120.0° |
| O1 | C8 | C5 | 122.2° | 120.0° |
| C9 | N2 | C13 | 117.8° | 121.7° |
| N2 | C9 | N3 | 113.3° | 119.7° |
| N2 | C9 | C10 | 122.1° | 120.6° |
| N2 | C13 | C12 | 124.8° | 120.8° |
| N2 | C13 | H13 | 117.6° | 119.6° |
| C3 | C4 | C5 | 109.0° | 109.3° |
| C4 | C3 | H3 | 108.9° | 109.6° |
| C4 | C3 | H3A | 108.9° | 109.6° |
| C3 | C4 | H4 | 109.6° | 109.5° |
| C3 | C4 | H4A | 109.6° | 109.5° |
| C8 | N3 | C9 | 128.1° | 120.0° |
| N3 | C8 | C5 | 113.2° | 120.0° |
| C8 | N3 | HN3 | 115.9° | 120.0° |
| N3 | C9 | C10 | 124.6° | 119.7° |
| C9 | N3 | HN3 | 116.0° | 120.0° |
| C4 | C5 | C6 | 109.6° | 109.5° |
| C4 | C5 | C8 | 111.9° | 109.5° |
| C5 | C4 | H4 | 109.6° | 109.5° |
| C5 | C4 | H4A | 109.6° | 109.5° |
| C4 | C5 | H5 | 107.7° | 109.4° |
| C6 | C5 | C8 | 111.7° | 109.5° |
| C5 | C6 | C7 | 109.4° | 109.2° |
| C6 | C5 | H5 | 107.7° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H6A | 109.5° | 109.4° |
| C8 | C5 | H5 | 107.9° | 109.4° |
| C7 | C6 | H6 | 109.5° | 109.7° |
| C7 | C6 | H6A | 109.5° | 109.5° |
| C6 | C7 | H7 | 108.9° | 109.8° |
| C6 | C7 | H7A | 108.9° | 109.6° |
| C9 | C10 | C11 | 117.8° | 119.1° |
| C9 | C10 | H10 | 121.1° | 120.5° |
| C10 | C11 | C12 | 121.1° | 118.5° |
| C11 | C10 | H10 | 121.1° | 120.4° |
| C10 | C11 | H11 | 119.5° | 120.8° |
| C11 | C12 | C13 | 116.4° | 119.3° |
| C11 | C12 | C14 | 121.9° | 120.4° |
| C12 | C11 | H11 | 119.5° | 120.7° |
| C13 | C12 | C14 | 121.7° | 120.3° |
| C12 | C13 | H13 | 117.6° | 119.6° |
| C12 | C14 | H14 | 109.5° | 109.5° |
| C12 | C14 | H14A | 109.5° | 109.4° |
| C12 | C14 | H14B | 109.4° | 109.4° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.4° | 109.5° |
| H3 | C3 | H3A | 109.4° | 109.7° |
| H4 | C4 | H4A | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| H7 | C7 | H7A | 109.5° | 109.6° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.6° |
| H14A | C14 | H14B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | N1 | 177.9° | 179.7° |
| O | C | N1 | C3 | 175.2° | 0.0° |
| O | C | N1 | C7 | 4.2° | 179.7° |
| O | C | C1 | H1 | 0.0° | 90.0° |
| O | C | C1 | H1A | 120.0° | 150.0° |
| O | C | C1 | H1B | 120.0° | 30.0° |
| C1 | C | N1 | C3 | 2.7° | 179.7° |
| C1 | C | N1 | C7 | 177.9° | 0.6° |
| C | C1 | H1 | H1A | 120.0° | 120.0° |
| C | C1 | H1 | H1B | 120.0° | 120.0° |
| C | C1 | H1A | H1B | 120.0° | 120.0° |
| C | N1 | C3 | C7 | 179.5° | 179.7° |
| C | N1 | C3 | C4 | 124.4° | 126.4° |
| C | N1 | C7 | C6 | 125.3° | 126.4° |
| N1 | C | C1 | H1 | 177.9° | 89.7° |
| N1 | C | C1 | H1A | 57.9° | 30.3° |
| N1 | C | C1 | H1B | 62.1° | 150.3° |
| C | N1 | C3 | H3 | 4.0° | 6.6° |
| C | N1 | C3 | H3A | 115.3° | 113.8° |
| C | N1 | C7 | H7 | 114.3° | 113.8° |
| C | N1 | C7 | H7A | 5.0° | 6.6° |
| N1 | C3 | C4 | H3 | 120.4° | 119.8° |
| N1 | C3 | C4 | H3A | 120.3° | 119.8° |
| N1 | C3 | C4 | C5 | 57.4° | 54.6° |
| C3 | N1 | C7 | C6 | 55.1° | 53.9° |
| N1 | C3 | H3 | H3A | 119.0° | 120.4° |
| N1 | C3 | C4 | H4 | 62.5° | 65.3° |
| N1 | C3 | C4 | H4A | 177.3° | 174.6° |
| C3 | N1 | C7 | H7 | 65.2° | 66.0° |
| C3 | N1 | C7 | H7A | 175.5° | 173.7° |
| C7 | N1 | C3 | C4 | 56.1° | 53.8° |
| N1 | C7 | C6 | C5 | 55.6° | 54.9° |
| N1 | C7 | C6 | H7 | 120.4° | 119.8° |
| N1 | C7 | C6 | H7A | 120.4° | 119.7° |
| C7 | N1 | C3 | H3 | 176.5° | 173.7° |
| C7 | N1 | C3 | H3A | 64.2° | 65.9° |
| N1 | C7 | C6 | H6 | 64.4° | 65.1° |
| N1 | C7 | C6 | H6A | 175.6° | 174.7° |
| N1 | C7 | H7 | H7A | 118.9° | 120.4° |
| O1 | C8 | N3 | C5 | 178.8° | 180.0° |
| O1 | C8 | N3 | C9 | 1.2° | 5.1° |
| O1 | C8 | C5 | C4 | 27.9° | 0.0° |
| O1 | C8 | C5 | C6 | 95.4° | 120.0° |
| O1 | C8 | N3 | HN3 | 178.8° | 174.9° |
| O1 | C8 | C5 | H5 | 146.3° | 119.9° |
| N2 | C9 | N3 | C8 | 165.7° | 5.1° |
| N2 | C9 | N3 | C10 | 178.4° | 180.0° |
| N2 | C9 | C10 | C11 | 0.8° | 0.0° |
| C9 | N2 | C13 | C12 | 0.5° | 0.1° |
| N2 | C9 | N3 | HN3 | 14.3° | 174.9° |
| N2 | C9 | C10 | H10 | 179.2° | 180.0° |
| C9 | N2 | C13 | H13 | 179.5° | 180.0° |
| C13 | N2 | C9 | N3 | 179.0° | 180.0° |
| C13 | N2 | C9 | C10 | 0.6° | 0.0° |
| N2 | C13 | C12 | C11 | 1.3° | 0.1° |
| N2 | C13 | C12 | H13 | 180.0° | 179.9° |
| N2 | C13 | C12 | C14 | 176.8° | 180.0° |
| C3 | C4 | C5 | H4 | 119.9° | 119.9° |
| C3 | C4 | C5 | H4A | 119.9° | 119.9° |
| C3 | C4 | C5 | C6 | 58.5° | 61.4° |
| C3 | C4 | C5 | C8 | 177.0° | 178.6° |
| C4 | C3 | H3 | H3A | 119.0° | 120.4° |
| C3 | C4 | H4 | H4A | 120.2° | 120.0° |
| C3 | C4 | C5 | H5 | 58.5° | 58.7° |
| C8 | N3 | C9 | HN3 | 180.0° | 180.0° |
| N3 | C8 | C5 | C4 | 151.0° | 180.0° |
| N3 | C8 | C5 | C6 | 85.7° | 59.9° |
| C8 | N3 | C9 | C10 | 15.9° | 174.9° |
| N3 | C8 | C5 | H5 | 32.6° | 60.1° |
| C9 | N3 | C8 | C5 | 179.9° | 174.9° |
| N3 | C9 | C10 | C11 | 179.0° | 180.0° |
| N3 | C9 | C10 | H10 | 1.0° | 0.1° |
| C4 | C5 | C6 | C8 | 124.6° | 120.0° |
| C4 | C5 | C6 | H5 | 116.9° | 120.0° |
| C4 | C5 | C8 | H5 | 118.4° | 119.9° |
| C4 | C5 | C6 | C7 | 57.6° | 61.5° |
| C5 | C4 | C3 | H3 | 177.8° | 174.4° |
| C5 | C4 | C3 | H3A | 62.9° | 65.1° |
| C5 | C4 | H4 | H4A | 120.2° | 120.1° |
| C4 | C5 | C6 | H6 | 62.3° | 58.6° |
| C4 | C5 | C6 | H6A | 177.7° | 178.7° |
| C6 | C5 | C8 | H5 | 118.3° | 120.0° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 120.0° | 119.8° |
| C6 | C5 | C4 | H4 | 61.4° | 58.6° |
| C6 | C5 | C4 | H4A | 178.4° | 178.7° |
| C5 | C6 | H6 | H6A | 120.0° | 120.0° |
| C5 | C6 | C7 | H7 | 64.8° | 64.9° |
| C5 | C6 | C7 | H7A | 175.9° | 174.6° |
| C8 | C5 | C6 | C7 | 177.7° | 178.5° |
| C5 | C8 | N3 | HN3 | 0.1° | 5.1° |
| C8 | C5 | C4 | H4 | 63.1° | 61.5° |
| C8 | C5 | C4 | H4A | 57.0° | 58.6° |
| C8 | C5 | C6 | H6 | 62.3° | 61.4° |
| C8 | C5 | C6 | H6A | 57.7° | 58.7° |
| C7 | C6 | C5 | H5 | 59.3° | 58.5° |
| C7 | C6 | H6 | H6A | 120.0° | 120.2° |
| C6 | C7 | H7 | H7A | 118.9° | 120.5° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | N3 | HN3 | 164.1° | 5.1° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.0° |
| C10 | C11 | C12 | C14 | 177.0° | 180.0° |
| C11 | C12 | C13 | C14 | 178.0° | 180.0° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C12 | C13 | H13 | 178.7° | 180.0° |
| C11 | C12 | C14 | H14 | 91.0° | 90.0° |
| C11 | C12 | C14 | H14A | 149.0° | 150.0° |
| C11 | C12 | C14 | H14B | 29.0° | 30.0° |
| C13 | C12 | C11 | H11 | 179.0° | 179.9° |
| C13 | C12 | C14 | H14 | 91.0° | 90.0° |
| C13 | C12 | C14 | H14A | 29.0° | 30.0° |
| C13 | C12 | C14 | H14B | 149.0° | 149.9° |
| C14 | C12 | C11 | H11 | 3.0° | 0.0° |
| C14 | C12 | C13 | H13 | 3.2° | 0.1° |
| C12 | C14 | H14 | H14A | 120.0° | 119.9° |
| C12 | C14 | H14 | H14B | 120.0° | 120.0° |
| C12 | C14 | H14A | H14B | 120.0° | 119.9° |
| H1 | C1 | H1A | H1B | 119.9° | 120.0° |
| H3 | C3 | C4 | H4 | 57.8° | 54.4° |
| H3 | C3 | C4 | H4A | 62.3° | 65.6° |
| H3A | C3 | C4 | H4 | 177.1° | 174.9° |
| H3A | C3 | C4 | H4A | 57.0° | 54.8° |
| H4 | C4 | C5 | H5 | 178.4° | 178.6° |
| H4A | C4 | C5 | H5 | 61.5° | 61.3° |
| H5 | C5 | C6 | H6 | 179.3° | 178.6° |
| H5 | C5 | C6 | H6A | 60.7° | 61.3° |
| H6 | C6 | C7 | H7 | 175.2° | 175.1° |
| H6 | C6 | C7 | H7A | 55.9° | 54.6° |
| H6A | C6 | C7 | H7 | 55.2° | 54.9° |
| H6A | C6 | C7 | H7A | 64.1° | 65.6° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.1° |
