HU3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C02 | sing | 1.89Å | 1.91Å | |
| C19 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.37Å | Aromatic |
| N17 | C18 | sing | 1.37Å | 1.34Å | Aromatic |
| N17 | N16 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C14 | doub | 1.41Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| N16 | C15 | doub | 1.30Å | 1.32Å | Aromatic |
| C14 | C04 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
| C04 | N05 | sing | 1.39Å | 1.46Å | |
| N05 | C06 | sing | 1.46Å | 1.44Å | |
| C06 | C07 | sing | 1.53Å | 1.56Å | |
| C12 | C07 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | sing | 1.53Å | 1.50Å | |
| O13 | C08 | sing | 1.43Å | 1.40Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| N05 | H5 | sing | 0.97Å | 1.00Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| O13 | H16 | sing | 0.97Å | 0.95Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C02 | C19 | 124.5° | 119.7° |
| BR1 | C02 | C03 | 112.4° | 119.7° |
| C02 | C19 | C18 | 116.6° | 120.0° |
| C19 | C02 | C03 | 123.1° | 120.7° |
| C02 | C19 | H18 | 121.7° | 120.0° |
| C19 | C18 | N17 | 129.5° | 133.6° |
| C19 | C18 | C14 | 121.8° | 119.8° |
| C18 | C19 | H18 | 121.7° | 120.0° |
| C02 | C03 | C04 | 119.3° | 120.5° |
| C02 | C03 | H4 | 120.4° | 119.8° |
| C18 | N17 | N16 | 107.5° | 108.1° |
| N17 | C18 | C14 | 108.7° | 106.6° |
| C18 | N17 | H17 | 126.2° | 126.0° |
| N17 | N16 | C15 | 110.8° | 109.7° |
| N16 | N17 | H17 | 126.3° | 125.9° |
| C18 | C14 | C04 | 119.5° | 119.5° |
| C18 | C14 | C15 | 107.1° | 106.9° |
| C03 | C04 | C14 | 119.6° | 119.6° |
| C03 | C04 | N05 | 113.4° | 120.2° |
| C04 | C03 | H4 | 120.3° | 119.7° |
| N16 | C15 | C14 | 105.9° | 108.7° |
| N16 | C15 | H3 | 127.0° | 125.6° |
| C04 | C14 | C15 | 133.4° | 133.5° |
| C14 | C04 | N05 | 126.9° | 120.2° |
| C14 | C15 | H3 | 127.1° | 125.6° |
| C04 | N05 | C06 | 125.1° | 120.0° |
| C04 | N05 | H5 | 105.5° | 120.0° |
| N05 | C06 | C07 | 109.8° | 109.5° |
| C06 | N05 | H5 | 105.4° | 120.0° |
| N05 | C06 | H6 | 109.4° | 109.5° |
| N05 | C06 | H7 | 109.3° | 109.4° |
| C06 | C07 | C12 | 117.0° | 109.5° |
| C06 | C07 | C08 | 106.2° | 109.5° |
| C07 | C06 | H6 | 109.4° | 109.5° |
| C07 | C06 | H7 | 109.4° | 109.5° |
| C06 | C07 | H8 | 109.0° | 109.4° |
| C07 | C12 | C11 | 114.3° | 109.5° |
| C12 | C07 | C08 | 105.1° | 109.5° |
| C12 | C07 | H8 | 109.6° | 109.5° |
| C07 | C12 | H14 | 108.3° | 109.5° |
| C07 | C12 | H15 | 108.2° | 109.4° |
| C12 | C11 | C10 | 110.1° | 109.5° |
| C12 | C11 | H12 | 109.3° | 109.5° |
| C12 | C11 | H13 | 109.3° | 109.4° |
| C11 | C12 | H14 | 108.2° | 109.5° |
| C11 | C12 | H15 | 108.3° | 109.5° |
| C07 | C08 | O13 | 107.5° | 109.4° |
| C07 | C08 | C09 | 108.8° | 109.5° |
| C08 | C07 | H8 | 109.8° | 109.5° |
| C07 | C08 | H9 | 108.7° | 109.5° |
| O13 | C08 | C09 | 113.0° | 109.5° |
| O13 | C08 | H9 | 110.2° | 109.4° |
| C08 | O13 | H16 | 109.5° | 113.9° |
| C11 | C10 | C09 | 111.4° | 109.4° |
| C11 | C10 | H1 | 109.0° | 109.4° |
| C11 | C10 | H2 | 109.0° | 109.5° |
| C10 | C11 | H12 | 109.3° | 109.5° |
| C10 | C11 | H13 | 109.3° | 109.5° |
| C08 | C09 | C10 | 108.9° | 109.5° |
| C09 | C08 | H9 | 108.4° | 109.5° |
| C08 | C09 | H10 | 109.6° | 109.5° |
| C08 | C09 | H11 | 109.6° | 109.5° |
| C09 | C10 | H1 | 109.0° | 109.5° |
| C09 | C10 | H2 | 109.0° | 109.5° |
| C10 | C09 | H10 | 109.6° | 109.5° |
| C10 | C09 | H11 | 109.6° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H6 | C06 | H7 | 109.5° | 109.5° |
| H10 | C09 | H11 | 109.5° | 109.4° |
| H12 | C11 | H13 | 109.5° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C02 | C19 | C03 | 179.9° | 180.0° |
| BR1 | C02 | C19 | C18 | 179.2° | 180.0° |
| BR1 | C02 | C03 | C04 | 179.5° | 179.9° |
| BR1 | C02 | C03 | H4 | 0.5° | 0.0° |
| BR1 | C02 | C19 | H18 | 0.8° | 0.0° |
| C02 | C19 | C18 | H18 | 180.0° | 179.9° |
| C02 | C19 | C18 | N17 | 178.5° | 180.0° |
| C02 | C19 | C18 | C14 | 1.1° | 0.0° |
| C19 | C02 | C03 | C04 | 0.6° | 0.1° |
| C19 | C02 | C03 | H4 | 179.4° | 180.0° |
| C18 | C19 | C02 | C03 | 0.7° | 0.0° |
| C19 | C18 | N17 | C14 | 177.6° | 179.9° |
| C19 | C18 | N17 | N16 | 179.8° | 180.0° |
| C19 | C18 | C14 | C04 | 0.3° | 0.0° |
| C19 | C18 | C14 | C15 | 180.0° | 179.8° |
| C19 | C18 | N17 | H17 | 0.2° | 0.0° |
| C02 | C03 | C04 | H4 | 180.0° | 179.9° |
| C02 | C03 | C04 | C14 | 1.5° | 0.2° |
| C02 | C03 | C04 | N05 | 178.5° | 180.0° |
| C03 | C02 | C19 | H18 | 179.3° | 180.0° |
| C18 | N17 | N16 | H17 | 180.0° | 180.0° |
| C18 | N17 | N16 | C15 | 2.0° | 0.2° |
| N17 | C18 | C14 | C04 | 178.2° | 179.9° |
| N17 | C18 | C14 | C15 | 2.2° | 0.2° |
| N17 | C18 | C19 | H18 | 1.5° | 0.1° |
| N16 | N17 | C18 | C14 | 2.6° | 0.0° |
| N17 | N16 | C15 | C14 | 0.7° | 0.3° |
| N17 | N16 | C15 | H3 | 179.3° | 180.0° |
| C18 | C14 | C04 | C03 | 1.0° | 0.1° |
| C18 | C14 | C15 | N16 | 0.9° | 0.3° |
| C18 | C14 | C04 | C15 | 179.5° | 179.8° |
| C18 | C14 | C04 | N05 | 177.6° | 180.0° |
| C18 | C14 | C15 | H3 | 179.1° | 180.0° |
| C14 | C18 | C19 | H18 | 178.8° | 180.0° |
| C14 | C18 | N17 | H17 | 177.5° | 180.0° |
| C03 | C04 | C14 | N05 | 176.6° | 179.8° |
| C03 | C04 | C14 | C15 | 178.5° | 179.7° |
| C03 | C04 | N05 | C06 | 162.9° | 0.0° |
| C03 | C04 | N05 | H5 | 40.8° | 180.0° |
| N16 | C15 | C14 | C04 | 179.5° | 179.8° |
| N16 | C15 | C14 | H3 | 180.0° | 179.7° |
| C15 | N16 | N17 | H17 | 178.0° | 179.8° |
| C14 | C04 | N05 | C06 | 20.3° | 179.8° |
| C04 | C14 | C15 | H3 | 0.5° | 0.2° |
| C14 | C04 | C03 | H4 | 178.6° | 179.9° |
| C14 | C04 | N05 | H5 | 142.4° | 0.2° |
| C15 | C14 | C04 | N05 | 1.9° | 0.1° |
| C04 | N05 | C06 | H5 | 122.1° | 180.0° |
| C04 | N05 | C06 | C07 | 141.2° | 180.0° |
| N05 | C04 | C03 | H4 | 1.5° | 0.1° |
| C04 | N05 | C06 | H6 | 98.7° | 60.0° |
| C04 | N05 | C06 | H7 | 21.1° | 60.0° |
| N05 | C06 | C07 | H6 | 120.1° | 120.0° |
| N05 | C06 | C07 | H7 | 120.0° | 120.0° |
| N05 | C06 | C07 | C12 | 14.1° | 65.0° |
| N05 | C06 | C07 | C08 | 131.0° | 175.0° |
| N05 | C06 | H6 | H7 | 119.8° | 120.0° |
| N05 | C06 | C07 | H8 | 110.8° | 55.0° |
| C06 | C07 | C12 | C08 | 117.4° | 120.1° |
| C06 | C07 | C12 | H8 | 124.7° | 120.0° |
| C06 | C07 | C12 | C11 | 132.2° | NaN° |
| C06 | C07 | C08 | H8 | 117.7° | 120.0° |
| C06 | C07 | C08 | O13 | 42.8° | 60.0° |
| C06 | C07 | C08 | C09 | 165.6° | 180.0° |
| C07 | C06 | N05 | H5 | 19.0° | 0.0° |
| C07 | C06 | H6 | H7 | 119.9° | 120.0° |
| C06 | C07 | C08 | H9 | 76.5° | 60.0° |
| C06 | C07 | C12 | H14 | 107.0° | 60.0° |
| C06 | C07 | C12 | H15 | 11.5° | 60.0° |
| C07 | C12 | C11 | H14 | 120.7° | 120.1° |
| C07 | C12 | C11 | H15 | 120.7° | 119.9° |
| C12 | C07 | C08 | H8 | 117.7° | 120.0° |
| C12 | C07 | C08 | O13 | 167.4° | 180.0° |
| C07 | C12 | C11 | C10 | 45.8° | 60.0° |
| C12 | C07 | C08 | C09 | 69.9° | 60.0° |
| C12 | C07 | C06 | H6 | 106.0° | 55.0° |
| C12 | C07 | C06 | H7 | 134.1° | 175.0° |
| C12 | C07 | C08 | H9 | 48.1° | 60.0° |
| C07 | C12 | C11 | H12 | 165.9° | 180.0° |
| C07 | C12 | C11 | H13 | 74.3° | 60.0° |
| C07 | C12 | H14 | H15 | 117.8° | 120.0° |
| C11 | C12 | C07 | C08 | 14.8° | 59.9° |
| C12 | C11 | C10 | H12 | 120.1° | 120.0° |
| C12 | C11 | C10 | H13 | 120.1° | 120.0° |
| C12 | C11 | C10 | C09 | 55.2° | 60.0° |
| C12 | C11 | C10 | H1 | 65.1° | 60.0° |
| C12 | C11 | C10 | H2 | 175.5° | 180.0° |
| C11 | C12 | C07 | H8 | 103.1° | 60.0° |
| C12 | C11 | H12 | H13 | 119.7° | 119.9° |
| C11 | C12 | H14 | H15 | 117.8° | 120.0° |
| C07 | C08 | O13 | C09 | 120.1° | 120.0° |
| C07 | C08 | O13 | H9 | 118.4° | 120.0° |
| C07 | C08 | C09 | H9 | 118.1° | 120.0° |
| C07 | C08 | C09 | C10 | 61.0° | 60.0° |
| C08 | C07 | C06 | H6 | 10.9° | 65.0° |
| C08 | C07 | C06 | H7 | 109.0° | 55.0° |
| C07 | C08 | C09 | H10 | 179.1° | 60.1° |
| C07 | C08 | C09 | H11 | 58.9° | 180.0° |
| C08 | C07 | C12 | H14 | 135.5° | 180.0° |
| C08 | C07 | C12 | H15 | 105.9° | 60.0° |
| C07 | C08 | O13 | H16 | 180.0° | 180.0° |
| O13 | C08 | C09 | H9 | 122.5° | 120.0° |
| O13 | C08 | C09 | C10 | 179.7° | 180.0° |
| O13 | C08 | C07 | H8 | 74.9° | 60.0° |
| O13 | C08 | C09 | H10 | 59.7° | 59.9° |
| O13 | C08 | C09 | H11 | 60.4° | 60.0° |
| C11 | C10 | C09 | C08 | 3.4° | 60.0° |
| C11 | C10 | C09 | H1 | 120.3° | 119.9° |
| C11 | C10 | C09 | H2 | 120.3° | 120.0° |
| C11 | C10 | H1 | H2 | 119.1° | 120.0° |
| C11 | C10 | C09 | H10 | 116.6° | 60.0° |
| C11 | C10 | C09 | H11 | 123.2° | 180.0° |
| C10 | C11 | H12 | H13 | 119.7° | 120.0° |
| C10 | C11 | C12 | H14 | 75.0° | 180.0° |
| C10 | C11 | C12 | H15 | 166.5° | 60.0° |
| C08 | C09 | C10 | H10 | 119.9° | 120.0° |
| C08 | C09 | C10 | H11 | 119.9° | 120.0° |
| C08 | C09 | C10 | H1 | 116.9° | 59.9° |
| C08 | C09 | C10 | H2 | 123.6° | 180.0° |
| C09 | C08 | C07 | H8 | 47.9° | 60.0° |
| C08 | C09 | H10 | H11 | 120.3° | 119.9° |
| C09 | C08 | O13 | H16 | 59.9° | 60.0° |
| C09 | C10 | H1 | H2 | 119.1° | 120.0° |
| C10 | C09 | C08 | H9 | 57.2° | 60.0° |
| C10 | C09 | H10 | H11 | 120.3° | 120.0° |
| C09 | C10 | C11 | H12 | 175.3° | 180.0° |
| C09 | C10 | C11 | H13 | 64.9° | 60.0° |
| H1 | C10 | C09 | H10 | 123.1° | 180.0° |
| H1 | C10 | C09 | H11 | 3.0° | 60.1° |
| H1 | C10 | C11 | H12 | 54.9° | 60.1° |
| H1 | C10 | C11 | H13 | 174.7° | 180.0° |
| H2 | C10 | C09 | H10 | 3.7° | 60.0° |
| H2 | C10 | C09 | H11 | 116.5° | 60.0° |
| H2 | C10 | C11 | H12 | 64.4° | 60.0° |
| H2 | C10 | C11 | H13 | 55.4° | 60.0° |
| H5 | N05 | C06 | H6 | 139.1° | 120.0° |
| H5 | N05 | C06 | H7 | 101.0° | 120.0° |
| H6 | C06 | C07 | H8 | 129.1° | 175.0° |
| H7 | C06 | C07 | H8 | 9.2° | 65.0° |
| H8 | C07 | C08 | H9 | 165.8° | 180.0° |
| H8 | C07 | C12 | H14 | 17.6° | 60.0° |
| H8 | C07 | C12 | H15 | 136.2° | 180.0° |
| H9 | C08 | C09 | H10 | 62.8° | 179.9° |
| H9 | C08 | C09 | H11 | 177.0° | 60.0° |
| H9 | C08 | O13 | H16 | 61.7° | 60.0° |
| H12 | C11 | C12 | H14 | 45.1° | 59.9° |
| H12 | C11 | C12 | H15 | 73.4° | 60.1° |
| H13 | C11 | C12 | H14 | 164.9° | 60.0° |
| H13 | C11 | C12 | H15 | 46.4° | 180.0° |
