HXW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N1 | sing | 1.47Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N4 | C14 | trip | 1.14Å | 1.21Å | |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| C6 | C1 | sing | 1.53Å | 1.52Å | |
| C12 | N3 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.47Å | 1.50Å | |
| C10 | C9 | doub | 1.31Å | 1.53Å | |
| N3 | C9 | sing | 1.38Å | 1.46Å | |
| N3 | C8 | sing | 1.39Å | 1.39Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| C8 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | C15 | sing | 1.40Å | 1.47Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| N | C7 | sing | 1.39Å | 1.40Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| C7 | N5 | doub | 1.31Å | 1.36Å | Aromatic |
| C15 | S | sing | 1.76Å | 1.68Å | Aromatic |
| C15 | C18 | doub | 1.40Å | 1.45Å | Aromatic |
| S | C16 | sing | 1.76Å | 1.75Å | Aromatic |
| N5 | C18 | sing | 1.35Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.45Å | Aromatic |
| C16 | C17 | doub | 1.32Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C5 | C6 | 99.9° | 109.5° |
| C5 | N1 | C4 | 119.5° | 111.0° |
| C5 | N1 | C3 | 115.7° | 111.2° |
| N1 | C5 | H9 | 111.8° | 109.5° |
| N1 | C5 | H10 | 111.8° | 109.4° |
| C5 | C6 | C1 | 110.1° | 109.3° |
| C5 | C6 | H7 | 109.3° | 109.5° |
| C5 | C6 | H8 | 109.3° | 109.5° |
| C6 | C5 | H9 | 111.8° | 109.5° |
| C6 | C5 | H10 | 111.8° | 109.4° |
| C4 | N1 | C3 | 124.8° | 111.1° |
| N1 | C4 | H11 | 109.5° | 109.4° |
| N1 | C4 | H12 | 109.5° | 109.5° |
| N1 | C4 | H13 | 109.5° | 109.4° |
| N4 | C14 | C13 | 168.7° | 180.0° |
| C12 | C11 | C10 | 108.5° | 103.9° |
| C11 | C12 | N3 | 103.1° | 103.9° |
| C11 | C12 | C13 | 111.5° | 110.4° |
| C11 | C12 | H17 | 111.0° | 110.8° |
| C12 | C11 | H18 | 109.7° | 110.5° |
| C12 | C11 | H19 | 109.7° | 110.5° |
| C11 | C10 | C9 | 108.2° | 109.1° |
| C10 | C11 | H18 | 109.7° | 110.5° |
| C10 | C11 | H19 | 109.7° | 110.6° |
| C11 | C10 | H20 | 125.9° | 125.5° |
| N1 | C3 | C2 | 104.4° | 109.6° |
| N1 | C3 | H4 | 110.7° | 109.4° |
| N1 | C3 | H5 | 110.7° | 109.4° |
| C6 | C1 | C2 | 109.1° | 109.2° |
| C6 | C1 | N | 104.8° | 109.5° |
| C6 | C1 | H1 | 111.7° | 109.6° |
| C1 | C6 | H7 | 109.3° | 109.5° |
| C1 | C6 | H8 | 109.3° | 109.5° |
| N3 | C12 | C13 | 108.2° | 110.5° |
| C12 | N3 | C9 | 116.1° | 109.2° |
| C12 | N3 | C8 | 121.0° | 125.4° |
| N3 | C12 | H17 | 111.9° | 110.6° |
| C12 | C13 | C14 | 111.3° | 109.4° |
| C12 | C13 | H15 | 109.0° | 109.5° |
| C12 | C13 | H16 | 109.0° | 109.5° |
| C13 | C12 | H17 | 110.9° | 110.5° |
| C14 | C13 | H15 | 109.0° | 109.5° |
| C14 | C13 | H16 | 109.0° | 109.5° |
| C10 | C9 | N3 | 103.3° | 113.9° |
| C10 | C9 | H14 | 128.4° | 123.1° |
| C9 | C10 | H20 | 125.9° | 125.4° |
| C9 | N3 | C8 | 122.8° | 125.4° |
| N3 | C9 | H14 | 128.3° | 123.1° |
| N3 | C8 | N2 | 119.7° | 120.4° |
| N3 | C8 | C15 | 124.2° | 120.5° |
| C3 | C2 | C1 | 113.9° | 109.3° |
| C3 | C2 | H2 | 108.4° | 109.5° |
| C3 | C2 | H3 | 108.4° | 109.6° |
| C2 | C3 | H4 | 110.7° | 109.5° |
| C2 | C3 | H5 | 110.7° | 109.5° |
| C2 | C1 | N | 106.9° | 109.5° |
| C2 | C1 | H1 | 111.5° | 109.5° |
| C1 | C2 | H2 | 108.3° | 109.5° |
| C1 | C2 | H3 | 108.3° | 109.5° |
| C1 | N | C7 | 117.9° | 120.0° |
| C1 | N | C | 121.4° | 120.0° |
| N | C1 | H1 | 112.5° | 109.5° |
| N2 | C8 | C15 | 116.1° | 119.0° |
| C8 | N2 | C7 | 122.9° | 120.7° |
| C8 | C15 | S | 131.5° | 131.5° |
| C8 | C15 | C18 | 119.2° | 119.0° |
| N2 | C7 | N | 115.0° | 118.8° |
| N2 | C7 | N5 | 123.8° | 122.3° |
| C7 | N | C | 120.7° | 120.0° |
| N | C7 | N5 | 121.2° | 118.8° |
| N | C | H23 | 109.5° | 109.5° |
| N | C | H24 | 109.5° | 109.5° |
| N | C | H25 | 109.5° | 109.4° |
| C7 | N5 | C18 | 118.7° | 121.1° |
| S | C15 | C18 | 109.3° | 109.5° |
| C15 | S | C16 | 95.3° | 91.5° |
| C15 | C18 | N5 | 119.3° | 117.8° |
| C15 | C18 | C17 | 114.1° | 112.5° |
| S | C16 | C17 | 110.7° | 110.7° |
| S | C16 | H22 | 124.6° | 124.7° |
| N5 | C18 | C17 | 126.6° | 129.6° |
| C18 | C17 | C16 | 110.5° | 115.8° |
| C18 | C17 | H21 | 124.7° | 122.1° |
| C16 | C17 | H21 | 124.7° | 122.1° |
| C17 | C16 | H22 | 124.6° | 124.6° |
| H2 | C2 | H3 | 109.4° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H11 | C4 | H12 | 109.5° | 109.5° |
| H11 | C4 | H13 | 109.5° | 109.5° |
| H12 | C4 | H13 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 110.6° |
| H23 | C | H24 | 109.4° | 109.5° |
| H23 | C | H25 | 109.4° | 109.5° |
| H24 | C | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | C6 | H9 | 118.5° | 120.0° |
| N1 | C5 | C6 | H10 | 118.4° | 120.0° |
| C5 | N1 | C4 | C3 | 178.2° | 124.2° |
| N1 | C5 | C6 | C1 | 66.4° | 59.2° |
| C5 | N1 | C3 | C2 | 66.4° | 61.7° |
| C5 | N1 | C3 | H4 | 174.4° | 58.3° |
| C5 | N1 | C3 | H5 | 52.8° | 178.2° |
| N1 | C5 | C6 | H7 | 173.5° | 60.7° |
| N1 | C5 | C6 | H8 | 53.6° | 179.2° |
| N1 | C5 | H9 | H10 | 124.4° | 119.9° |
| C5 | N1 | C4 | H11 | 180.0° | 175.8° |
| C5 | N1 | C4 | H12 | 60.0° | 55.8° |
| C5 | N1 | C4 | H13 | 60.0° | 64.2° |
| C6 | C5 | N1 | C4 | 103.3° | 174.1° |
| C6 | C5 | N1 | C3 | 75.1° | 61.7° |
| C5 | C6 | C1 | H7 | 120.1° | 120.0° |
| C5 | C6 | C1 | H8 | 120.1° | 120.0° |
| C5 | C6 | C1 | C2 | 57.8° | 57.7° |
| C5 | C6 | C1 | N | 171.9° | 177.6° |
| C5 | C6 | C1 | H1 | 65.9° | 62.3° |
| C5 | C6 | H7 | H8 | 119.7° | 120.1° |
| C6 | C5 | H9 | H10 | 124.5° | 120.0° |
| C4 | N1 | C3 | C2 | 111.9° | 174.2° |
| C4 | N1 | C3 | H4 | 7.3° | 65.8° |
| C4 | N1 | C3 | H5 | 128.9° | 54.1° |
| C4 | N1 | C5 | H9 | 138.3° | 65.8° |
| C4 | N1 | C5 | H10 | 15.1° | 54.1° |
| N1 | C4 | H11 | H12 | 120.0° | 120.0° |
| N1 | C4 | H11 | H13 | 120.0° | 119.9° |
| N1 | C4 | H12 | H13 | 120.0° | 119.9° |
| N4 | C14 | C13 | C12 | 150.2° | 163.2° |
| N4 | C14 | C13 | H15 | 89.5° | 76.8° |
| N4 | C14 | C13 | H16 | 30.0° | 43.2° |
| C12 | C11 | C10 | H18 | 119.9° | 118.6° |
| C12 | C11 | C10 | H19 | 119.8° | 118.6° |
| C11 | C12 | N3 | C13 | 118.2° | 118.4° |
| C11 | C12 | N3 | H17 | 119.3° | 118.9° |
| C11 | C12 | C13 | H17 | 124.2° | 122.9° |
| C11 | C12 | C13 | C14 | 88.5° | 179.6° |
| C12 | C11 | C10 | C9 | 1.3° | 0.1° |
| C11 | C12 | N3 | C9 | 8.7° | 0.2° |
| C11 | C12 | N3 | C8 | 173.4° | 180.0° |
| C11 | C12 | C13 | H15 | 31.8° | 60.5° |
| C11 | C12 | C13 | H16 | 151.2° | 59.6° |
| C12 | C11 | H18 | H19 | 120.4° | 122.7° |
| C12 | C11 | C10 | H20 | 178.7° | 179.9° |
| C10 | C11 | C12 | N3 | 4.1° | 0.0° |
| C10 | C11 | C12 | C13 | 120.0° | 118.5° |
| C11 | C10 | C9 | H20 | 180.0° | 180.0° |
| C11 | C10 | C9 | N3 | 6.0° | 0.3° |
| C11 | C10 | C9 | H14 | 174.0° | 180.0° |
| C10 | C11 | C12 | H17 | 115.9° | 118.7° |
| C10 | C11 | H18 | H19 | 120.4° | 122.8° |
| N1 | C3 | C2 | H4 | 119.2° | 120.0° |
| N1 | C3 | C2 | H5 | 119.2° | 120.1° |
| N1 | C3 | C2 | C1 | 48.9° | 59.1° |
| N1 | C3 | C2 | H2 | 71.8° | 179.1° |
| N1 | C3 | C2 | H3 | 169.6° | 60.8° |
| N1 | C3 | H4 | H5 | 122.4° | 119.9° |
| C3 | N1 | C5 | H9 | 43.3° | 58.3° |
| C3 | N1 | C5 | H10 | 166.5° | 178.3° |
| C3 | N1 | C4 | H11 | 1.7° | 60.0° |
| C3 | N1 | C4 | H12 | 118.3° | 180.0° |
| C3 | N1 | C4 | H13 | 121.7° | 60.0° |
| C6 | C1 | C2 | C3 | 48.5° | 57.6° |
| C6 | C1 | C2 | N | 112.8° | 119.9° |
| C6 | C1 | C2 | H1 | 123.8° | 120.0° |
| C6 | C1 | N | H1 | 121.6° | 120.2° |
| C6 | C1 | N | C7 | 93.9° | 120.3° |
| C6 | C1 | N | C | 86.3° | 59.7° |
| C6 | C1 | C2 | H2 | 72.2° | 177.6° |
| C6 | C1 | C2 | H3 | 169.2° | 62.3° |
| C1 | C6 | H7 | H8 | 119.7° | 120.1° |
| C1 | C6 | C5 | H9 | 52.0° | 60.9° |
| C1 | C6 | C5 | H10 | 175.2° | 179.2° |
| N3 | C12 | C13 | H17 | 123.1° | 122.7° |
| N3 | C12 | C13 | C14 | 158.8° | 66.1° |
| C12 | N3 | C9 | C10 | 9.4° | 0.3° |
| C12 | N3 | C9 | C8 | 177.8° | 179.8° |
| C12 | N3 | C8 | N2 | 7.4° | 95.6° |
| C12 | N3 | C8 | C15 | 171.6° | 84.3° |
| C12 | N3 | C9 | H14 | 170.5° | 179.9° |
| N3 | C12 | C13 | H15 | 80.9° | 53.9° |
| N3 | C12 | C13 | H16 | 38.5° | 173.9° |
| N3 | C12 | C11 | H18 | 115.8° | 118.6° |
| N3 | C12 | C11 | H19 | 123.9° | 118.7° |
| C12 | C13 | C14 | H15 | 120.3° | 120.0° |
| C12 | C13 | C14 | H16 | 120.2° | 120.0° |
| C13 | C12 | N3 | C9 | 126.9° | 118.6° |
| C13 | C12 | N3 | C8 | 55.2° | 61.6° |
| C12 | C13 | H15 | H16 | 119.1° | 120.0° |
| C13 | C12 | C11 | H18 | 0.1° | 0.1° |
| C13 | C12 | C11 | H19 | 120.2° | 122.8° |
| C14 | C13 | H15 | H16 | 119.2° | 120.0° |
| C14 | C13 | C12 | H17 | 35.7° | 56.6° |
| C10 | C9 | N3 | H14 | 180.0° | 179.8° |
| C10 | C9 | N3 | C8 | 172.7° | 179.9° |
| C9 | C10 | C11 | H18 | 121.1° | 118.8° |
| C9 | C10 | C11 | H19 | 118.6° | 118.5° |
| C9 | N3 | C8 | N2 | 174.9° | 84.6° |
| C9 | N3 | C8 | C15 | 6.1° | 95.5° |
| C9 | N3 | C12 | H17 | 110.6° | 118.7° |
| N3 | C9 | C10 | H20 | 173.9° | 179.7° |
| N3 | C8 | N2 | C15 | 179.0° | 179.9° |
| N3 | C8 | N2 | C7 | 179.5° | 180.0° |
| N3 | C8 | C15 | S | 0.7° | 0.0° |
| N3 | C8 | C15 | C18 | 179.9° | 180.0° |
| C8 | N3 | C9 | H14 | 7.3° | 0.1° |
| C8 | N3 | C12 | H17 | 67.3° | 61.1° |
| C3 | C2 | C1 | H2 | 120.7° | 120.0° |
| C3 | C2 | C1 | H3 | 120.7° | 120.0° |
| C3 | C2 | C1 | N | 161.3° | 177.6° |
| C3 | C2 | C1 | H1 | 75.4° | 62.4° |
| C3 | C2 | H2 | H3 | 118.0° | 120.2° |
| C2 | C3 | H4 | H5 | 122.4° | 120.0° |
| C2 | C1 | N | H1 | 122.7° | 120.1° |
| C2 | C1 | N | C7 | 150.4° | 120.0° |
| C2 | C1 | N | C | 29.5° | 60.0° |
| C1 | C2 | H2 | H3 | 117.9° | 120.0° |
| C1 | C2 | C3 | H4 | 168.1° | 60.9° |
| C1 | C2 | C3 | H5 | 70.3° | 179.2° |
| C2 | C1 | C6 | H7 | 177.8° | 62.3° |
| C2 | C1 | C6 | H8 | 62.3° | 177.6° |
| C1 | N | C7 | N2 | 3.0° | 175.1° |
| C1 | N | C7 | C | 179.8° | 180.0° |
| C1 | N | C7 | N5 | 177.7° | 5.1° |
| N | C1 | C2 | H2 | 40.6° | 62.5° |
| N | C1 | C2 | H3 | 78.0° | 57.6° |
| N | C1 | C6 | H7 | 68.0° | 57.6° |
| N | C1 | C6 | H8 | 51.8° | 62.4° |
| C1 | N | C | H23 | 180.0° | 85.1° |
| C1 | N | C | H24 | 60.0° | 154.8° |
| C1 | N | C | H25 | 60.0° | 34.9° |
| C8 | N2 | C7 | N | 179.8° | 179.8° |
| C8 | N2 | C7 | N5 | 0.5° | 0.1° |
| N2 | C8 | C15 | S | 179.6° | 179.9° |
| N2 | C8 | C15 | C18 | 1.1° | 0.1° |
| C15 | C8 | N2 | C7 | 0.4° | 0.1° |
| C8 | C15 | S | C18 | 179.3° | 180.0° |
| C8 | C15 | S | C16 | 179.4° | 180.0° |
| C8 | C15 | C18 | N5 | 0.9° | 0.1° |
| C8 | C15 | C18 | C17 | 179.8° | 180.0° |
| N2 | C7 | N | N5 | 179.3° | 179.7° |
| N2 | C7 | N | C | 176.8° | 4.9° |
| N2 | C7 | N5 | C18 | 0.7° | 0.0° |
| N | C7 | N5 | C18 | 180.0° | 179.8° |
| C7 | N | C1 | H1 | 27.7° | 0.1° |
| C7 | N | C | H23 | 0.2° | 94.9° |
| C7 | N | C | H24 | 120.2° | 25.2° |
| C7 | N | C | H25 | 119.8° | 145.2° |
| C | N | C7 | N5 | 2.5° | 174.9° |
| C | N | C1 | H1 | 152.2° | 179.9° |
| N | C | H23 | H24 | 120.0° | 120.1° |
| N | C | H23 | H25 | 120.0° | 119.9° |
| N | C | H24 | H25 | 120.0° | 119.9° |
| C7 | N5 | C18 | C15 | 0.0° | 0.1° |
| C7 | N5 | C18 | C17 | 179.2° | 179.9° |
| S | C15 | C18 | N5 | 179.7° | 179.9° |
| S | C15 | C18 | C17 | 0.4° | 0.0° |
| C15 | S | C16 | C17 | 0.2° | 0.1° |
| C15 | S | C16 | H22 | 179.8° | 179.9° |
| C18 | C15 | S | C16 | 0.1° | 0.0° |
| C15 | C18 | N5 | C17 | 179.2° | 179.9° |
| C15 | C18 | C17 | C16 | 0.6° | 0.1° |
| C15 | C18 | C17 | H21 | 179.4° | 180.0° |
| S | C16 | C17 | C18 | 0.5° | 0.1° |
| S | C16 | C17 | H22 | 180.0° | 179.9° |
| S | C16 | C17 | H21 | 179.5° | 180.0° |
| N5 | C18 | C17 | C16 | 179.8° | 180.0° |
| N5 | C18 | C17 | H21 | 0.2° | 0.1° |
| C18 | C17 | C16 | H21 | 180.0° | 179.9° |
| C18 | C17 | C16 | H22 | 179.5° | 180.0° |
| H1 | C1 | C2 | H2 | 163.9° | 57.6° |
| H1 | C1 | C2 | H3 | 45.3° | 177.7° |
| H1 | C1 | C6 | H7 | 54.1° | 177.8° |
| H1 | C1 | C6 | H8 | 174.0° | 57.7° |
| H2 | C2 | C3 | H4 | 47.4° | 59.1° |
| H2 | C2 | C3 | H5 | 169.1° | 60.8° |
| H3 | C2 | C3 | H4 | 71.2° | 179.2° |
| H3 | C2 | C3 | H5 | 50.4° | 59.3° |
| H7 | C6 | C5 | H9 | 68.1° | 179.2° |
| H7 | C6 | C5 | H10 | 55.1° | 59.2° |
| H8 | C6 | C5 | H9 | 172.1° | 59.1° |
| H8 | C6 | C5 | H10 | 64.8° | 60.9° |
| H11 | C4 | H12 | H13 | 120.0° | 120.1° |
| H14 | C9 | C10 | H20 | 6.1° | 0.0° |
| H15 | C13 | C12 | H17 | 156.0° | 176.6° |
| H16 | C13 | C12 | H17 | 84.6° | 63.4° |
| H17 | C12 | C11 | H18 | 124.2° | 122.7° |
| H17 | C12 | C11 | H19 | 3.9° | 0.1° |
| H18 | C11 | C10 | H20 | 58.9° | 61.3° |
| H19 | C11 | C10 | H20 | 61.5° | 61.5° |
| H21 | C17 | C16 | H22 | 0.5° | 0.1° |
| H23 | C | H24 | H25 | 119.9° | 120.0° |
