HUP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.26Å | |
| C1 | N1 | sing | 1.34Å | 1.37Å | |
| C1 | C2 | sing | 1.40Å | 1.43Å | |
| N1 | C5 | sing | 1.37Å | 1.40Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | C3 | doub | 1.36Å | 1.36Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.41Å | 1.43Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.35Å | 1.39Å | |
| C4 | C12 | sing | 1.51Å | 1.57Å | |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | C7 | sing | 1.53Å | 1.56Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C11 | sing | 1.52Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | C14 | doub | 1.29Å | 1.34Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | doub | 1.31Å | 1.31Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.52Å | 1.51Å | |
| C12 | N2 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | sing | 1.54Å | 1.52Å | |
| N2 | HN21 | sing | 1.01Å | 1.00Å | |
| N2 | HN22 | sing | 1.01Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.49Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 120.3° | 120.1° |
| O1 | C1 | C2 | 124.0° | 120.1° |
| N1 | C1 | C2 | 115.7° | 119.8° |
| C1 | N1 | C5 | 124.6° | 121.7° |
| C1 | N1 | HN1 | 117.7° | 119.1° |
| C1 | C2 | C3 | 120.7° | 118.8° |
| C1 | C2 | H2 | 119.6° | 120.6° |
| C5 | N1 | HN1 | 117.7° | 119.1° |
| N1 | C5 | C4 | 119.2° | 119.7° |
| N1 | C5 | C6 | 116.6° | 116.4° |
| C3 | C2 | H2 | 119.6° | 120.6° |
| C2 | C3 | C4 | 122.7° | 120.0° |
| C2 | C3 | H3 | 118.7° | 120.0° |
| C4 | C3 | H3 | 118.7° | 120.0° |
| C3 | C4 | C5 | 117.0° | 119.9° |
| C3 | C4 | C12 | 122.0° | 116.9° |
| C5 | C4 | C12 | 121.1° | 123.2° |
| C4 | C5 | C6 | 124.0° | 123.8° |
| C4 | C12 | C11 | 107.0° | 108.4° |
| C4 | C12 | N2 | 110.3° | 110.9° |
| C4 | C12 | C13 | 110.9° | 108.3° |
| C5 | C6 | C7 | 111.0° | 110.8° |
| C5 | C6 | H61 | 109.1° | 109.2° |
| C5 | C6 | H62 | 109.1° | 109.3° |
| C7 | C6 | H61 | 109.1° | 109.1° |
| C7 | C6 | H62 | 109.1° | 109.2° |
| C6 | C7 | C8 | 112.9° | 108.9° |
| C6 | C7 | C11 | 107.6° | 106.1° |
| C6 | C7 | H7 | 108.2° | 111.0° |
| H61 | C6 | H62 | 109.5° | 109.2° |
| C8 | C7 | C11 | 110.2° | 107.9° |
| C8 | C7 | H7 | 108.8° | 111.1° |
| C7 | C8 | C14 | 123.3° | 124.1° |
| C7 | C8 | H8 | 118.3° | 118.0° |
| C11 | C7 | H7 | 108.9° | 111.7° |
| C7 | C11 | C10 | 125.4° | 123.4° |
| C7 | C11 | C12 | 110.7° | 113.1° |
| C14 | C8 | H8 | 118.3° | 117.9° |
| C8 | C14 | C13 | 121.7° | 125.6° |
| C8 | C14 | C15 | 123.8° | 117.3° |
| C10 | C9 | H91 | 109.5° | 109.5° |
| C10 | C9 | H92 | 109.4° | 109.4° |
| C10 | C9 | H93 | 109.5° | 109.5° |
| C9 | C10 | C11 | 126.7° | 120.0° |
| C9 | C10 | H10 | 116.6° | 120.0° |
| H91 | C9 | H92 | 109.5° | 109.4° |
| H91 | C9 | H93 | 109.5° | 109.5° |
| H92 | C9 | H93 | 109.4° | 109.5° |
| C11 | C10 | H10 | 116.7° | 120.0° |
| C10 | C11 | C12 | 121.6° | 123.5° |
| C11 | C12 | N2 | 112.3° | 110.8° |
| C11 | C12 | C13 | 109.4° | 106.7° |
| N2 | C12 | C13 | 107.1° | 111.6° |
| C12 | N2 | HN21 | 109.5° | 111.0° |
| C12 | N2 | HN22 | 109.5° | 111.0° |
| C12 | C13 | C14 | 114.5° | 109.7° |
| C12 | C13 | H131 | 108.2° | 109.4° |
| C12 | C13 | H132 | 108.2° | 109.4° |
| HN21 | N2 | HN22 | 109.5° | 111.1° |
| C14 | C13 | H131 | 108.2° | 109.3° |
| C14 | C13 | H132 | 108.2° | 109.7° |
| C13 | C14 | C15 | 114.4° | 117.2° |
| H131 | C13 | H132 | 109.5° | 109.3° |
| C14 | C15 | H151 | 109.5° | 109.4° |
| C14 | C15 | H152 | 109.4° | 109.5° |
| C14 | C15 | H153 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.4° | 109.4° |
| H152 | C15 | H153 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C2 | 178.8° | 179.8° |
| O1 | C1 | N1 | C5 | 179.0° | 179.9° |
| O1 | C1 | N1 | HN1 | 1.0° | 0.2° |
| O1 | C1 | C2 | C3 | 179.4° | 179.7° |
| O1 | C1 | C2 | H2 | 0.6° | 0.4° |
| C1 | N1 | C5 | HN1 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 1.8° | 0.5° |
| N1 | C1 | C2 | H2 | 178.2° | 179.4° |
| C1 | N1 | C5 | C4 | 0.2° | 0.7° |
| C1 | N1 | C5 | C6 | 175.3° | 178.7° |
| C2 | C1 | N1 | C5 | 2.2° | 0.1° |
| C2 | C1 | N1 | HN1 | 177.8° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.1° |
| C1 | C2 | C3 | H3 | 179.5° | 179.9° |
| N1 | C5 | C4 | C3 | 2.1° | 1.1° |
| N1 | C5 | C4 | C6 | 175.2° | 179.3° |
| N1 | C5 | C4 | C12 | 175.8° | 178.5° |
| N1 | C5 | C6 | C7 | 171.3° | 160.3° |
| N1 | C5 | C6 | H61 | 51.1° | 40.1° |
| N1 | C5 | C6 | H62 | 68.4° | 79.3° |
| HN1 | N1 | C5 | C4 | 179.8° | 179.2° |
| HN1 | N1 | C5 | C6 | 4.7° | 1.4° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.5° | 0.7° |
| C2 | C3 | C4 | C12 | 175.5° | 179.0° |
| H2 | C2 | C3 | C4 | 179.5° | 179.8° |
| H2 | C2 | C3 | H3 | 0.5° | 0.1° |
| C3 | C4 | C5 | C12 | 178.0° | 179.7° |
| C3 | C4 | C5 | C6 | 177.3° | 178.2° |
| C3 | C4 | C12 | C11 | 156.5° | 164.7° |
| C3 | C4 | C12 | N2 | 34.0° | 42.9° |
| C3 | C4 | C12 | C13 | 84.4° | 79.9° |
| H3 | C3 | C4 | C5 | 177.5° | 179.3° |
| H3 | C3 | C4 | C12 | 4.5° | 1.1° |
| C4 | C5 | C6 | C7 | 13.4° | 20.3° |
| C4 | C5 | C6 | H61 | 133.6° | 140.5° |
| C4 | C5 | C6 | H62 | 106.9° | 100.1° |
| C5 | C4 | C12 | C11 | 21.4° | 15.6° |
| C5 | C4 | C12 | N2 | 143.8° | 137.5° |
| C5 | C4 | C12 | C13 | 97.7° | 99.8° |
| C12 | C4 | C5 | C6 | 0.7° | 2.1° |
| C4 | C12 | C11 | C7 | 57.0° | 49.4° |
| C4 | C12 | C11 | C10 | 106.6° | 130.5° |
| C4 | C12 | C11 | N2 | 121.2° | 121.9° |
| C4 | C12 | C11 | C13 | 120.1° | 116.4° |
| C4 | C12 | N2 | C13 | 120.7° | 120.8° |
| C4 | C12 | N2 | HN21 | 180.0° | 60.0° |
| C4 | C12 | N2 | HN22 | 60.0° | 176.0° |
| C4 | C12 | C13 | C14 | 75.6° | 68.5° |
| C4 | C12 | C13 | H131 | 163.7° | 171.6° |
| C4 | C12 | C13 | H132 | 45.1° | 51.8° |
| C5 | C6 | C7 | H61 | 120.2° | 120.3° |
| C5 | C6 | C7 | H62 | 120.2° | 120.4° |
| C5 | C6 | H61 | H62 | 119.3° | 119.4° |
| C5 | C6 | C7 | C8 | 75.4° | 66.1° |
| C5 | C6 | C7 | C11 | 46.5° | 49.8° |
| C5 | C6 | C7 | H7 | 164.1° | 171.4° |
| C7 | C6 | H61 | H62 | 119.3° | 119.3° |
| C6 | C7 | C8 | C11 | 120.4° | 114.7° |
| C6 | C7 | C8 | H7 | 120.2° | 122.5° |
| C6 | C7 | C11 | H7 | 117.1° | 121.1° |
| C6 | C7 | C8 | C14 | 100.2° | 100.2° |
| C6 | C7 | C8 | H8 | 79.8° | 79.8° |
| C6 | C7 | C11 | C10 | 90.5° | 111.6° |
| C6 | C7 | C11 | C12 | 72.4° | 68.3° |
| H61 | C6 | C7 | C8 | 44.9° | 54.2° |
| H61 | C6 | C7 | C11 | 166.8° | 170.1° |
| H61 | C6 | C7 | H7 | 75.7° | 68.4° |
| H62 | C6 | C7 | C8 | 164.4° | 173.5° |
| H62 | C6 | C7 | C11 | 73.7° | 70.6° |
| H62 | C6 | C7 | H7 | 43.8° | 50.9° |
| C8 | C7 | C11 | H7 | 119.3° | 122.3° |
| C7 | C8 | C14 | H8 | 180.0° | 180.0° |
| C8 | C7 | C11 | C10 | 145.9° | 131.8° |
| C8 | C7 | C11 | C12 | 51.2° | 48.3° |
| C7 | C8 | C14 | C13 | 0.3° | 0.4° |
| C7 | C8 | C14 | C15 | 175.7° | 179.5° |
| C11 | C7 | C8 | C14 | 20.2° | 14.5° |
| C11 | C7 | C8 | H8 | 159.8° | 165.5° |
| C7 | C11 | C10 | C9 | 16.4° | 0.1° |
| C7 | C11 | C10 | C12 | 161.1° | 179.9° |
| C7 | C11 | C10 | H10 | 163.6° | 180.0° |
| C7 | C11 | C12 | N2 | 178.2° | 171.3° |
| C7 | C11 | C12 | C13 | 63.1° | 67.1° |
| H7 | C7 | C8 | C14 | 139.5° | 137.2° |
| H7 | C7 | C8 | H8 | 40.5° | 42.7° |
| H7 | C7 | C11 | C10 | 26.6° | 9.5° |
| H7 | C7 | C11 | C12 | 170.5° | 170.6° |
| C8 | C14 | C13 | C12 | 11.6° | 18.2° |
| C8 | C14 | C13 | C15 | 175.8° | 179.9° |
| C8 | C14 | C13 | H131 | 109.1° | 101.8° |
| C8 | C14 | C13 | H132 | 132.4° | 138.4° |
| C8 | C14 | C15 | H151 | 180.0° | 0.0° |
| C8 | C14 | C15 | H152 | 60.0° | 120.0° |
| C8 | C14 | C15 | H153 | 60.0° | 120.0° |
| H8 | C8 | C14 | C13 | 179.7° | 179.5° |
| H8 | C8 | C14 | C15 | 4.3° | 0.6° |
| C10 | C9 | H91 | H92 | 120.0° | 119.9° |
| C10 | C9 | H91 | H93 | 120.0° | 120.0° |
| C10 | C9 | H92 | H93 | 120.0° | 120.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 177.5° | 179.9° |
| H91 | C9 | H92 | H93 | 120.0° | 120.0° |
| H91 | C9 | C10 | C11 | 180.0° | 59.9° |
| H91 | C9 | C10 | H10 | 0.0° | 120.0° |
| H92 | C9 | C10 | C11 | 60.0° | 60.0° |
| H92 | C9 | C10 | H10 | 120.0° | 120.1° |
| H93 | C9 | C10 | C11 | 60.0° | 180.0° |
| H93 | C9 | C10 | H10 | 120.0° | 0.1° |
| C10 | C11 | C12 | N2 | 14.6° | 8.6° |
| C10 | C11 | C12 | C13 | 133.2° | 113.0° |
| H10 | C10 | C11 | C12 | 2.5° | 0.2° |
| C11 | C12 | N2 | C13 | 120.0° | 118.7° |
| C11 | C12 | N2 | HN21 | 60.8° | 179.6° |
| C11 | C12 | N2 | HN22 | 59.2° | 55.5° |
| C11 | C12 | C13 | C14 | 42.1° | 48.0° |
| C11 | C12 | C13 | H131 | 78.6° | 71.9° |
| C11 | C12 | C13 | H132 | 162.9° | 168.4° |
| C12 | N2 | HN21 | HN22 | 120.0° | 124.0° |
| N2 | C12 | C13 | C14 | 164.0° | 169.2° |
| N2 | C12 | C13 | H131 | 43.3° | 49.2° |
| N2 | C12 | C13 | H132 | 75.2° | 70.5° |
| C13 | C12 | N2 | HN21 | 59.3° | 60.8° |
| C13 | C12 | N2 | HN22 | 179.3° | 63.2° |
| C12 | C13 | C14 | H131 | 120.7° | 120.0° |
| C12 | C13 | C14 | H132 | 120.7° | 120.2° |
| C12 | C13 | H131 | H132 | 117.7° | 119.8° |
| C12 | C13 | C14 | C15 | 172.6° | 161.7° |
| C14 | C13 | H131 | H132 | 117.7° | 120.1° |
| C13 | C14 | C15 | H151 | 4.3° | 179.9° |
| C13 | C14 | C15 | H152 | 124.3° | 60.1° |
| C13 | C14 | C15 | H153 | 115.7° | 59.9° |
| H131 | C13 | C14 | C15 | 66.7° | 78.3° |
| H132 | C13 | C14 | C15 | 51.8° | 41.5° |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H153 | 120.0° | 119.9° |
| C14 | C15 | H152 | H153 | 120.0° | 120.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
