HWT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C11 | trip | 1.14Å | 1.17Å | |
| C11 | C10 | sing | 1.47Å | 1.50Å | |
| C1 | N | sing | 1.47Å | 1.45Å | |
| C | N | sing | 1.47Å | 1.45Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| N | C2 | sing | 1.47Å | 1.45Å | |
| C9 | N3 | sing | 1.47Å | 1.48Å | |
| C8 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C7 | sing | 1.38Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C7 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| S | C12 | sing | 1.76Å | 1.68Å | Aromatic |
| S | C13 | sing | 1.76Å | 1.74Å | Aromatic |
| C12 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.46Å | 1.45Å | |
| C6 | N1 | sing | 1.39Å | 1.39Å | |
| C6 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.47Å | 1.45Å | |
| C15 | N5 | sing | 1.35Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.32Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H21 | 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) |
| N4 | C11 | C10 | 177.6° | 180.0° |
| C11 | C10 | C9 | 118.5° | 109.5° |
| C11 | C10 | H16 | 107.1° | 109.5° |
| C11 | C10 | H17 | 107.1° | 109.5° |
| C1 | N | C | 118.7° | 111.0° |
| C1 | N | C2 | 121.3° | 111.0° |
| N | C1 | H1 | 109.5° | 109.5° |
| N | C1 | H2 | 109.5° | 109.5° |
| N | C1 | H3 | 109.5° | 109.4° |
| C | N | C2 | 120.0° | 111.0° |
| N | C | H23 | 109.5° | 109.5° |
| N | C | H24 | 109.5° | 109.5° |
| N | C | H25 | 109.5° | 109.4° |
| C10 | C9 | N3 | 107.2° | 109.5° |
| C9 | C10 | H16 | 107.2° | 109.4° |
| C9 | C10 | H17 | 107.2° | 109.5° |
| C10 | C9 | H18 | 110.0° | 109.5° |
| C10 | C9 | H19 | 110.0° | 109.4° |
| N | C2 | C3 | 106.1° | 109.5° |
| N | C2 | H4 | 110.3° | 109.5° |
| N | C2 | H5 | 110.3° | 109.5° |
| C9 | N3 | C8 | 117.2° | 111.0° |
| C9 | N3 | C7 | 124.9° | 111.0° |
| N3 | C9 | H18 | 110.1° | 109.5° |
| N3 | C9 | H19 | 110.0° | 109.5° |
| C8 | N3 | C7 | 117.9° | 111.0° |
| N3 | C8 | H13 | 109.5° | 109.5° |
| N3 | C8 | H14 | 109.4° | 109.5° |
| N3 | C8 | H15 | 109.5° | 109.5° |
| N3 | C7 | N2 | 118.3° | 120.5° |
| N3 | C7 | C12 | 126.9° | 120.5° |
| C2 | C3 | C4 | 110.4° | 109.5° |
| C3 | C2 | H4 | 110.3° | 109.4° |
| C3 | C2 | H5 | 110.3° | 109.5° |
| C2 | C3 | H6 | 109.2° | 109.5° |
| C2 | C3 | H7 | 109.3° | 109.4° |
| C3 | C4 | N1 | 105.7° | 109.5° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C3 | H7 | 109.2° | 109.4° |
| C3 | C4 | H8 | 110.4° | 109.5° |
| C3 | C4 | H9 | 110.4° | 109.4° |
| N2 | C7 | C12 | 114.8° | 119.0° |
| C7 | N2 | C6 | 123.3° | 120.7° |
| C7 | C12 | S | 130.5° | 131.5° |
| C7 | C12 | C15 | 121.7° | 119.0° |
| N2 | C6 | N1 | 118.8° | 118.8° |
| N2 | C6 | N5 | 121.3° | 122.4° |
| C12 | S | C13 | 96.2° | 91.5° |
| S | C12 | C15 | 107.9° | 109.5° |
| S | C13 | C14 | 108.9° | 110.7° |
| S | C13 | H21 | 125.5° | 124.6° |
| C12 | C15 | N5 | 121.0° | 117.9° |
| C12 | C15 | C14 | 116.5° | 112.5° |
| C4 | N1 | C6 | 120.7° | 120.0° |
| C4 | N1 | C5 | 118.3° | 120.0° |
| N1 | C4 | H8 | 110.4° | 109.5° |
| N1 | C4 | H9 | 110.4° | 109.5° |
| N1 | C6 | N5 | 119.9° | 118.8° |
| C6 | N1 | C5 | 121.1° | 119.9° |
| C6 | N5 | C15 | 118.0° | 121.1° |
| N1 | C5 | H10 | 109.5° | 109.5° |
| N1 | C5 | H11 | 109.5° | 109.5° |
| N1 | C5 | H12 | 109.5° | 109.4° |
| N5 | C15 | C14 | 122.5° | 129.6° |
| C15 | C14 | C13 | 110.5° | 115.8° |
| C15 | C14 | H20 | 124.7° | 122.1° |
| C13 | C14 | H20 | 124.8° | 122.1° |
| C14 | C13 | H21 | 125.6° | 124.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H10 | C5 | H12 | 109.5° | 109.4° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.4° | 109.4° |
| H13 | C8 | H15 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.4° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.5° |
| H23 | C | H24 | 109.5° | 109.5° |
| H23 | C | H25 | 109.5° | 109.5° |
| H24 | C | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C11 | C10 | C9 | 155.3° | 109.1° |
| N4 | C11 | C10 | H16 | 34.0° | 10.9° |
| N4 | C11 | C10 | H17 | 83.4° | 130.9° |
| C11 | C10 | C9 | H16 | 121.3° | 120.0° |
| C11 | C10 | C9 | H17 | 121.3° | 120.0° |
| C11 | C10 | C9 | N3 | 155.6° | 180.0° |
| C11 | C10 | H16 | H17 | 115.9° | 120.0° |
| C11 | C10 | C9 | H18 | 84.7° | 60.0° |
| C11 | C10 | C9 | H19 | 36.0° | 60.0° |
| C1 | N | C | C2 | 179.5° | 124.0° |
| C1 | N | C2 | C3 | 43.3° | 66.1° |
| N | C1 | H1 | H2 | 120.0° | 120.1° |
| N | C1 | H1 | H3 | 120.0° | 119.9° |
| N | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N | C2 | H4 | 76.2° | 174.0° |
| C1 | N | C2 | H5 | 162.8° | 53.9° |
| C1 | N | C | H23 | 180.0° | 56.0° |
| C1 | N | C | H24 | 60.0° | 176.0° |
| C1 | N | C | H25 | 60.0° | 64.0° |
| C | N | C2 | C3 | 136.2° | 169.9° |
| C | N | C1 | H1 | 180.0° | 176.1° |
| C | N | C1 | H2 | 60.0° | 56.0° |
| C | N | C1 | H3 | 60.0° | 64.0° |
| C | N | C2 | H4 | 104.4° | 50.0° |
| C | N | C2 | H5 | 16.7° | 70.1° |
| N | C | H23 | H24 | 120.0° | 120.1° |
| N | C | H23 | H25 | 120.0° | 120.0° |
| N | C | H24 | H25 | 120.0° | 119.9° |
| C10 | C9 | N3 | H18 | 119.7° | 120.1° |
| C10 | C9 | N3 | H19 | 119.6° | 119.9° |
| C10 | C9 | N3 | C8 | 16.8° | 66.1° |
| C10 | C9 | N3 | C7 | 165.9° | 170.0° |
| C9 | C10 | H16 | H17 | 115.9° | 120.0° |
| C10 | C9 | H18 | H19 | 121.0° | 120.0° |
| N | C2 | C3 | H4 | 119.5° | 120.0° |
| N | C2 | C3 | H5 | 119.4° | 120.0° |
| N | C2 | C3 | C4 | 138.4° | 180.0° |
| C2 | N | C1 | H1 | 0.5° | 59.9° |
| C2 | N | C1 | H2 | 119.5° | 180.0° |
| C2 | N | C1 | H3 | 120.6° | 60.0° |
| N | C2 | H4 | H5 | 121.6° | 120.0° |
| N | C2 | C3 | H6 | 18.3° | 60.0° |
| N | C2 | C3 | H7 | 101.5° | 60.0° |
| C2 | N | C | H23 | 0.5° | 180.0° |
| C2 | N | C | H24 | 120.5° | 60.0° |
| C2 | N | C | H25 | 119.5° | 60.0° |
| C9 | N3 | C8 | C7 | 177.5° | 124.0° |
| C9 | N3 | C7 | N2 | 163.6° | 0.0° |
| C9 | N3 | C7 | C12 | 16.4° | 180.0° |
| C9 | N3 | C8 | H13 | 180.0° | 63.9° |
| C9 | N3 | C8 | H14 | 60.0° | 56.1° |
| C9 | N3 | C8 | H15 | 60.0° | 176.0° |
| N3 | C9 | C10 | H16 | 34.4° | 60.0° |
| N3 | C9 | C10 | H17 | 83.1° | 60.0° |
| N3 | C9 | H18 | H19 | 121.1° | 120.0° |
| C8 | N3 | C7 | N2 | 13.7° | 123.9° |
| C8 | N3 | C7 | C12 | 166.3° | 56.1° |
| N3 | C8 | H13 | H14 | 120.0° | 120.0° |
| N3 | C8 | H13 | H15 | 120.0° | 120.1° |
| N3 | C8 | H14 | H15 | 120.0° | 120.0° |
| C8 | N3 | C9 | H18 | 136.5° | 54.0° |
| C8 | N3 | C9 | H19 | 102.8° | 174.0° |
| N3 | C7 | N2 | C12 | 180.0° | 180.0° |
| N3 | C7 | N2 | C6 | 179.5° | 180.0° |
| N3 | C7 | C12 | S | 0.2° | 0.0° |
| N3 | C7 | C12 | C15 | 179.3° | 179.7° |
| C7 | N3 | C8 | H13 | 2.5° | 60.0° |
| C7 | N3 | C8 | H14 | 117.5° | 180.0° |
| C7 | N3 | C8 | H15 | 122.5° | 60.0° |
| C7 | N3 | C9 | H18 | 46.2° | 70.0° |
| C7 | N3 | C9 | H19 | 74.5° | 50.0° |
| C2 | C3 | C4 | H6 | 120.1° | 120.1° |
| C2 | C3 | C4 | H7 | 120.2° | 119.9° |
| C2 | C3 | C4 | N1 | 138.9° | 180.0° |
| C3 | C2 | H4 | H5 | 121.6° | 120.0° |
| C2 | C3 | H6 | H7 | 119.6° | 120.0° |
| C2 | C3 | C4 | H8 | 19.5° | 59.9° |
| C2 | C3 | C4 | H9 | 101.7° | 60.1° |
| C3 | C4 | N1 | H8 | 119.4° | 120.1° |
| C3 | C4 | N1 | H9 | 119.4° | 119.9° |
| C3 | C4 | N1 | C6 | 105.2° | 90.1° |
| C3 | C4 | N1 | C5 | 74.0° | 90.0° |
| C4 | C3 | C2 | H4 | 102.1° | 60.0° |
| C4 | C3 | C2 | H5 | 18.9° | 60.0° |
| C4 | C3 | H6 | H7 | 119.5° | 119.9° |
| C3 | C4 | H8 | H9 | 121.7° | 119.9° |
| N2 | C7 | C12 | S | 179.9° | 180.0° |
| N2 | C7 | C12 | C15 | 0.7° | 0.3° |
| C7 | N2 | C6 | N1 | 179.4° | 180.0° |
| C7 | N2 | C6 | N5 | 0.1° | 0.3° |
| C12 | C7 | N2 | C6 | 0.5° | 0.0° |
| C7 | C12 | S | C15 | 179.5° | 179.7° |
| C7 | C12 | S | C13 | 179.6° | 180.0° |
| C7 | C12 | C15 | N5 | 0.3° | 0.3° |
| C7 | C12 | C15 | C14 | 179.6° | 180.0° |
| N2 | C6 | N1 | C4 | 0.8° | 179.7° |
| N2 | C6 | N1 | N5 | 179.4° | 179.7° |
| N2 | C6 | N1 | C5 | 180.0° | 0.3° |
| N2 | C6 | N5 | C15 | 0.5° | 0.3° |
| S | C12 | C15 | N5 | 179.8° | 179.9° |
| S | C12 | C15 | C14 | 0.1° | 0.3° |
| C12 | S | C13 | C14 | 0.0° | 0.2° |
| C12 | S | C13 | H21 | 180.0° | 180.0° |
| C13 | S | C12 | C15 | 0.1° | 0.3° |
| S | C13 | C14 | C15 | 0.0° | 0.1° |
| S | C13 | C14 | H21 | 180.0° | 179.8° |
| S | C13 | C14 | H20 | 180.0° | 179.8° |
| C12 | C15 | N5 | C6 | 0.3° | 0.0° |
| C12 | C15 | N5 | C14 | 179.9° | 179.6° |
| C12 | C15 | C14 | C13 | 0.1° | 0.1° |
| C12 | C15 | C14 | H20 | 179.9° | 180.0° |
| C4 | N1 | C6 | C5 | 179.2° | 180.0° |
| C4 | N1 | C6 | N5 | 178.5° | 0.0° |
| N1 | C4 | C3 | H6 | 101.0° | 60.0° |
| N1 | C4 | C3 | H7 | 18.7° | 60.0° |
| N1 | C4 | H8 | H9 | 121.8° | 120.0° |
| C4 | N1 | C5 | H10 | 180.0° | 90.0° |
| C4 | N1 | C5 | H11 | 60.0° | 150.0° |
| C4 | N1 | C5 | H12 | 60.0° | 30.0° |
| N1 | C6 | N5 | C15 | 179.9° | 179.9° |
| C6 | N1 | C4 | H8 | 135.4° | 30.0° |
| C6 | N1 | C4 | H9 | 14.2° | 150.0° |
| C6 | N1 | C5 | H10 | 0.8° | 90.1° |
| C6 | N1 | C5 | H11 | 119.2° | 30.0° |
| C6 | N1 | C5 | H12 | 120.8° | 150.0° |
| N5 | C6 | N1 | C5 | 0.6° | 180.0° |
| C6 | N5 | C15 | C14 | 179.8° | 179.6° |
| C5 | N1 | C4 | H8 | 45.4° | 150.0° |
| C5 | N1 | C4 | H9 | 166.6° | 30.0° |
| N1 | C5 | H10 | H11 | 120.0° | 120.1° |
| N1 | C5 | H10 | H12 | 120.0° | 119.9° |
| N1 | C5 | H11 | H12 | 120.0° | 120.0° |
| N5 | C15 | C14 | C13 | 179.9° | 179.7° |
| N5 | C15 | C14 | H20 | 0.1° | 0.4° |
| C15 | C14 | C13 | H20 | 180.0° | 179.9° |
| C15 | C14 | C13 | H21 | 180.0° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C2 | C3 | H6 | 137.7° | 60.0° |
| H4 | C2 | C3 | H7 | 18.0° | 180.0° |
| H5 | C2 | C3 | H6 | 101.2° | 180.0° |
| H5 | C2 | C3 | H7 | 139.1° | 60.0° |
| H6 | C3 | C4 | H8 | 139.6° | 180.0° |
| H6 | C3 | C4 | H9 | 18.4° | 60.0° |
| H7 | C3 | C4 | H8 | 100.7° | 60.0° |
| H7 | C3 | C4 | H9 | 138.1° | NaN° |
| H10 | C5 | H11 | H12 | 120.0° | 120.0° |
| H13 | C8 | H14 | H15 | 120.0° | 120.0° |
| H16 | C10 | C9 | H18 | 154.0° | 60.0° |
| H16 | C10 | C9 | H19 | 85.3° | 180.0° |
| H17 | C10 | C9 | H18 | 36.6° | 180.0° |
| H17 | C10 | C9 | H19 | 157.3° | 60.0° |
| H20 | C14 | C13 | H21 | 0.0° | 0.0° |
| H23 | C | H24 | H25 | 120.0° | 120.0° |
