1WH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O1 | sing | 1.43Å | 1.43Å | |
| C6 | C3A | sing | 1.51Å | 1.53Å | |
| C6 | N2 | sing | 1.47Å | 1.45Å | |
| N1 | C3A | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.37Å | Aromatic |
| C8 | O1 | sing | 1.43Å | 1.40Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.48Å | |
| C3A | C7A | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | N2 | sing | 1.46Å | 1.46Å | |
| C5 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| N2 | C | sing | 1.34Å | 1.33Å | |
| C7A | C | sing | 1.47Å | 1.49Å | |
| C7A | C2 | doub | 1.41Å | 1.43Å | Aromatic |
| C | O2 | doub | 1.22Å | 1.23Å | |
| C3 | C2 | sing | 1.40Å | 1.44Å | Aromatic |
| C3 | C1 | sing | 1.51Å | 1.54Å | |
| C2 | C14 | sing | 1.48Å | 1.49Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C14 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| CL | C15 | sing | 1.74Å | 1.63Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.44Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | CL1 | sing | 1.74Å | 1.64Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O1 | C8 | 120.3° | 114.0° |
| O1 | C10 | H15 | 109.5° | 109.5° |
| O1 | C10 | H16 | 109.5° | 109.5° |
| O1 | C10 | H17 | 109.5° | 109.5° |
| C3A | C6 | N2 | 101.2° | 106.2° |
| C6 | C3A | N1 | 126.0° | 132.9° |
| C6 | C3A | C7A | 110.2° | 106.2° |
| C3A | C6 | H9 | 111.5° | 110.1° |
| C3A | C6 | H10 | 111.5° | 110.1° |
| C6 | N2 | C7 | 124.8° | 125.6° |
| C6 | N2 | C | 113.6° | 108.7° |
| N2 | C6 | H9 | 111.5° | 110.3° |
| N2 | C6 | H10 | 111.5° | 109.9° |
| C3A | N1 | C5 | 117.1° | 122.0° |
| N1 | C3A | C7A | 123.7° | 120.8° |
| N1 | C5 | C4 | 119.4° | 119.4° |
| N1 | C5 | C3 | 123.9° | 121.3° |
| O1 | C8 | C7 | 109.9° | 109.4° |
| O1 | C8 | H13 | 109.4° | 109.5° |
| O1 | C8 | H14 | 109.3° | 109.5° |
| C8 | C7 | N2 | 101.9° | 109.5° |
| C8 | C7 | H11 | 111.3° | 109.4° |
| C8 | C7 | H12 | 111.3° | 109.4° |
| C7 | C8 | H13 | 109.3° | 109.5° |
| C7 | C8 | H14 | 109.4° | 109.4° |
| C4 | C5 | C3 | 116.5° | 119.4° |
| C5 | C4 | H6 | 109.5° | 109.5° |
| C5 | C4 | H7 | 109.5° | 109.5° |
| C5 | C4 | H8 | 109.5° | 109.5° |
| C3A | C7A | C | 105.2° | 108.6° |
| C3A | C7A | C2 | 120.4° | 118.7° |
| C7 | N2 | C | 120.9° | 125.6° |
| N2 | C7 | H11 | 111.3° | 109.5° |
| N2 | C7 | H12 | 111.3° | 109.5° |
| C5 | C3 | C2 | 118.8° | 119.2° |
| C5 | C3 | C1 | 115.9° | 120.4° |
| N2 | C | C7A | 109.0° | 110.3° |
| N2 | C | O2 | 119.1° | 124.9° |
| C | C7A | C2 | 133.6° | 132.7° |
| C7A | C | O2 | 131.9° | 124.8° |
| C7A | C2 | C3 | 116.0° | 118.0° |
| C7A | C2 | C14 | 122.3° | 121.0° |
| C2 | C3 | C1 | 125.3° | 120.4° |
| C3 | C2 | C14 | 121.2° | 121.0° |
| C3 | C1 | N | 107.5° | 109.5° |
| C3 | C1 | H4 | 109.9° | 109.5° |
| C3 | C1 | H5 | 110.0° | 109.5° |
| C2 | C14 | C19 | 118.9° | 120.1° |
| C2 | C14 | C15 | 123.3° | 120.1° |
| C1 | N | H1 | 109.5° | 111.0° |
| C1 | N | H2 | 109.5° | 111.0° |
| N | C1 | H4 | 110.0° | 109.5° |
| N | C1 | H5 | 109.9° | 109.5° |
| C19 | C14 | C15 | 117.7° | 119.7° |
| C14 | C19 | C18 | 117.2° | 119.8° |
| C14 | C19 | H20 | 121.4° | 120.1° |
| C14 | C15 | CL | 125.1° | 120.1° |
| C14 | C15 | C16 | 127.5° | 119.9° |
| C19 | C18 | C17 | 120.9° | 120.2° |
| C19 | C18 | H19 | 119.5° | 119.9° |
| C18 | C19 | H20 | 121.4° | 120.1° |
| CL | C15 | C16 | 107.4° | 120.0° |
| C15 | C16 | C17 | 112.6° | 120.1° |
| C15 | C16 | H18 | 123.7° | 120.0° |
| C18 | C17 | C16 | 124.1° | 120.2° |
| C18 | C17 | CL1 | 126.2° | 119.9° |
| C17 | C18 | H19 | 119.6° | 119.9° |
| C16 | C17 | CL1 | 109.8° | 119.9° |
| C17 | C16 | H18 | 123.7° | 119.9° |
| H1 | N | H2 | 109.5° | 111.0° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H6 | C4 | H7 | 109.5° | 109.4° |
| H6 | C4 | H8 | 109.4° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 110.1° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.4° |
| H15 | C10 | H17 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | O1 | C8 | C7 | 114.8° | 179.9° |
| C10 | O1 | C8 | H13 | 5.2° | 60.0° |
| C10 | O1 | C8 | H14 | 125.1° | 60.0° |
| O1 | C10 | H15 | H16 | 120.0° | 119.9° |
| O1 | C10 | H15 | H17 | 120.0° | 120.1° |
| O1 | C10 | H16 | H17 | 120.0° | 120.0° |
| C3A | C6 | N2 | H9 | 118.6° | 119.3° |
| C3A | C6 | N2 | H10 | 118.7° | 119.1° |
| C6 | C3A | N1 | C7A | 176.3° | 179.9° |
| C6 | C3A | N1 | C5 | 177.8° | 180.0° |
| C3A | C6 | N2 | C7 | 166.1° | 180.0° |
| C3A | C6 | N2 | C | 4.3° | 0.4° |
| C6 | C3A | C7A | C | 6.1° | 0.0° |
| C6 | C3A | C7A | C2 | 176.9° | 180.0° |
| C3A | C6 | H9 | H10 | 123.8° | 121.6° |
| N2 | C6 | C3A | N1 | 175.1° | 179.7° |
| C6 | N2 | C7 | C8 | 88.3° | 90.0° |
| N2 | C6 | C3A | C7A | 1.6° | 0.2° |
| C6 | N2 | C7 | C | 169.7° | 179.6° |
| C6 | N2 | C | C7A | 8.3° | 0.4° |
| C6 | N2 | C | O2 | 171.0° | 179.8° |
| N2 | C6 | H9 | H10 | 123.9° | 121.4° |
| C6 | N2 | C7 | H11 | 153.0° | 150.1° |
| C6 | N2 | C7 | H12 | 30.5° | 30.0° |
| C3A | N1 | C5 | C4 | 174.8° | 179.9° |
| C3A | N1 | C5 | C3 | 0.2° | 0.0° |
| N1 | C3A | C7A | C | 170.7° | 180.0° |
| N1 | C3A | C7A | C2 | 0.0° | 0.1° |
| N1 | C3A | C6 | H9 | 66.2° | 60.8° |
| N1 | C3A | C6 | H10 | 56.5° | 60.8° |
| N1 | C5 | C4 | C3 | 175.4° | 180.0° |
| C5 | N1 | C3A | C7A | 1.5° | 0.0° |
| N1 | C5 | C3 | C2 | 3.2° | 0.0° |
| N1 | C5 | C3 | C1 | 179.1° | 180.0° |
| N1 | C5 | C4 | H6 | 0.0° | 90.0° |
| N1 | C5 | C4 | H7 | 120.0° | 30.0° |
| N1 | C5 | C4 | H8 | 120.0° | 150.0° |
| O1 | C8 | C7 | H13 | 120.1° | 120.0° |
| O1 | C8 | C7 | H14 | 120.0° | 120.0° |
| O1 | C8 | C7 | N2 | 169.4° | 65.0° |
| O1 | C8 | C7 | H11 | 50.6° | 55.1° |
| O1 | C8 | C7 | H12 | 71.9° | 175.0° |
| O1 | C8 | H13 | H14 | 119.8° | 120.0° |
| C8 | O1 | C10 | H15 | 180.0° | 180.0° |
| C8 | O1 | C10 | H16 | 60.0° | 60.0° |
| C8 | O1 | C10 | H17 | 60.0° | 60.0° |
| C8 | C7 | N2 | H11 | 118.7° | 120.0° |
| C8 | C7 | N2 | H12 | 118.8° | 120.0° |
| C8 | C7 | N2 | C | 81.4° | 90.4° |
| C8 | C7 | H11 | H12 | 123.5° | 119.9° |
| C7 | C8 | H13 | H14 | 119.8° | 120.0° |
| C4 | C5 | C3 | C2 | 171.9° | 179.9° |
| C4 | C5 | C3 | C1 | 5.8° | 0.0° |
| C5 | C4 | H6 | H7 | 120.0° | 120.0° |
| C5 | C4 | H6 | H8 | 120.0° | 120.0° |
| C5 | C4 | H7 | H8 | 120.0° | 120.1° |
| C3A | C7A | C | N2 | 8.8° | 0.2° |
| C3A | C7A | C | C2 | 169.0° | 180.0° |
| C3A | C7A | C | O2 | 170.4° | 180.0° |
| C3A | C7A | C2 | C3 | 2.9° | 0.1° |
| C3A | C7A | C2 | C14 | 169.2° | 180.0° |
| C7A | C3A | C6 | H9 | 117.0° | 119.3° |
| C7A | C3A | C6 | H10 | 120.3° | 119.2° |
| C7 | N2 | C | C7A | 162.4° | 180.0° |
| C7 | N2 | C | O2 | 18.2° | 0.2° |
| C7 | N2 | C6 | H9 | 47.4° | 60.7° |
| C7 | N2 | C6 | H10 | 75.3° | 60.9° |
| N2 | C7 | H11 | H12 | 123.5° | 120.0° |
| N2 | C7 | C8 | H13 | 70.6° | 175.0° |
| N2 | C7 | C8 | H14 | 49.3° | 55.0° |
| C5 | C3 | C2 | C7A | 4.4° | 0.0° |
| C5 | C3 | C2 | C1 | 177.5° | 179.9° |
| C5 | C3 | C2 | C14 | 167.8° | 180.0° |
| C5 | C3 | C1 | N | 111.9° | 90.0° |
| C5 | C3 | C1 | H4 | 7.8° | 150.0° |
| C5 | C3 | C1 | H5 | 128.4° | 30.0° |
| C3 | C5 | C4 | H6 | 175.4° | 90.0° |
| C3 | C5 | C4 | H7 | 64.6° | 150.0° |
| C3 | C5 | C4 | H8 | 55.4° | 29.9° |
| N2 | C | C7A | O2 | 179.2° | 179.8° |
| N2 | C | C7A | C2 | 177.8° | 179.8° |
| C | N2 | C6 | H9 | 122.9° | 119.0° |
| C | N2 | C6 | H10 | 114.4° | 119.5° |
| C | N2 | C7 | H11 | 37.3° | 29.5° |
| C | N2 | C7 | H12 | 159.8° | 149.5° |
| C | C7A | C2 | C3 | 170.6° | 180.0° |
| C | C7A | C2 | C14 | 1.6° | 0.0° |
| C2 | C7A | C | O2 | 1.4° | 0.0° |
| C7A | C2 | C3 | C14 | 172.2° | 180.0° |
| C7A | C2 | C3 | C1 | 178.1° | 180.0° |
| C7A | C2 | C14 | C19 | 99.8° | 90.0° |
| C7A | C2 | C14 | C15 | 82.4° | 89.8° |
| C2 | C3 | C1 | N | 65.6° | 90.0° |
| C3 | C2 | C14 | C19 | 88.4° | 89.9° |
| C3 | C2 | C14 | C15 | 89.4° | 90.2° |
| C2 | C3 | C1 | H4 | 174.7° | 30.0° |
| C2 | C3 | C1 | H5 | 54.1° | 150.0° |
| C1 | C3 | C2 | C14 | 9.6° | 0.1° |
| C3 | C1 | N | H4 | 119.7° | 120.0° |
| C3 | C1 | N | H5 | 119.7° | 120.0° |
| C3 | C1 | N | H1 | 180.0° | 180.0° |
| C3 | C1 | N | H2 | 60.0° | 56.1° |
| C3 | C1 | H4 | H5 | 120.9° | 120.0° |
| C2 | C14 | C19 | C15 | 177.9° | 179.8° |
| C2 | C14 | C19 | C18 | 176.5° | 179.8° |
| C2 | C14 | C15 | CL | 2.4° | 0.0° |
| C2 | C14 | C15 | C16 | 176.2° | 180.0° |
| C2 | C14 | C19 | H20 | 3.4° | 0.0° |
| C1 | N | H1 | H2 | 120.1° | 124.0° |
| N | C1 | H4 | H5 | 120.9° | 120.0° |
| C14 | C19 | C18 | H20 | 180.0° | 179.8° |
| C19 | C14 | C15 | CL | 179.8° | 179.8° |
| C19 | C14 | C15 | C16 | 1.6° | 0.2° |
| C14 | C19 | C18 | C17 | 0.0° | 0.4° |
| C14 | C19 | C18 | H19 | 180.0° | 179.7° |
| C15 | C14 | C19 | C18 | 1.4° | 0.4° |
| C14 | C15 | CL | C16 | 178.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H18 | 179.8° | 179.9° |
| C15 | C14 | C19 | H20 | 178.6° | 179.8° |
| C19 | C18 | C17 | H19 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 1.5° | 0.2° |
| C19 | C18 | C17 | CL1 | 178.4° | 179.8° |
| CL | C15 | C16 | C17 | 179.0° | 180.0° |
| CL | C15 | C16 | H18 | 1.0° | 0.0° |
| C15 | C16 | C17 | C18 | 1.4° | 0.0° |
| C15 | C16 | C17 | H18 | 180.0° | 179.9° |
| C15 | C16 | C17 | CL1 | 178.6° | 180.0° |
| C18 | C17 | C16 | CL1 | 180.0° | 180.0° |
| C18 | C17 | C16 | H18 | 178.6° | 179.9° |
| C17 | C18 | C19 | H20 | 180.0° | 179.8° |
| C16 | C17 | C18 | H19 | 178.5° | 179.9° |
| CL1 | C17 | C16 | H18 | 1.4° | 0.1° |
| CL1 | C17 | C18 | H19 | 1.6° | 0.1° |
| H1 | N | C1 | H4 | 60.3° | 60.0° |
| H1 | N | C1 | H5 | 60.3° | 60.0° |
| H2 | N | C1 | H4 | 179.7° | 64.0° |
| H2 | N | C1 | H5 | 59.7° | 176.1° |
| H6 | C4 | H7 | H8 | 120.0° | 120.0° |
| H11 | C7 | C8 | H13 | 170.7° | 65.0° |
| H11 | C7 | C8 | H14 | 69.4° | 175.0° |
| H12 | C7 | C8 | H13 | 48.2° | 55.0° |
| H12 | C7 | C8 | H14 | 168.1° | 65.0° |
| H15 | C10 | H16 | H17 | 120.0° | 120.0° |
| H19 | C18 | C19 | H20 | 0.0° | 0.1° |
