HWQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N5 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| N1 | C3 | trip | 1.14Å | 1.17Å | |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C1 | N | sing | 1.47Å | 1.41Å | |
| N5 | C14 | sing | 1.47Å | 1.49Å | |
| C3 | C2 | sing | 1.47Å | 1.45Å | |
| C | N | sing | 1.47Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| N | C4 | sing | 1.39Å | 1.37Å | |
| C14 | C15 | sing | 1.53Å | 1.56Å | |
| C11 | C15 | sing | 1.53Å | 1.55Å | |
| C11 | N4 | sing | 1.47Å | 1.52Å | |
| N2 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| N2 | C5 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C5 | sing | 1.39Å | 1.38Å | |
| N4 | C10 | sing | 1.46Å | 1.46Å | |
| C5 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.75Å | Aromatic |
| C9 | C6 | doub | 1.40Å | 1.36Å | Aromatic |
| S | C8 | sing | 1.76Å | 1.60Å | Aromatic |
| N3 | C6 | sing | 1.35Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.32Å | 1.47Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| N5 | H18 | sing | 1.01Å | 1.00Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C13 | C12 | 111.3° | 109.5° |
| C13 | N5 | C14 | 114.4° | 111.2° |
| C13 | N5 | H18 | 108.2° | 111.0° |
| N5 | C13 | H20 | 109.0° | 109.4° |
| N5 | C13 | H21 | 109.0° | 109.4° |
| C13 | C12 | C11 | 109.5° | 109.3° |
| C12 | C13 | H20 | 109.0° | 109.5° |
| C12 | C13 | H21 | 109.0° | 109.5° |
| C13 | C12 | H22 | 109.5° | 109.5° |
| C13 | C12 | H23 | 109.5° | 109.5° |
| N1 | C3 | C2 | 175.3° | 180.0° |
| C2 | C1 | N | 107.3° | 109.5° |
| C1 | C2 | C3 | 114.1° | 109.5° |
| C2 | C1 | H1 | 110.0° | 109.4° |
| C2 | C1 | H2 | 110.0° | 109.5° |
| C1 | C2 | H3 | 108.3° | 109.5° |
| C1 | C2 | H4 | 108.3° | 109.5° |
| C1 | N | C | 120.0° | 111.0° |
| C1 | N | C4 | 123.0° | 111.0° |
| N | C1 | H1 | 110.0° | 109.5° |
| N | C1 | H2 | 110.0° | 109.5° |
| N5 | C14 | C15 | 110.7° | 109.5° |
| N5 | C14 | H16 | 109.2° | 109.5° |
| N5 | C14 | H17 | 109.2° | 109.5° |
| C14 | N5 | H18 | 108.2° | 111.0° |
| C3 | C2 | H3 | 108.3° | 109.5° |
| C3 | C2 | H4 | 108.3° | 109.5° |
| C | N | C4 | 116.9° | 111.0° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.5° | 109.5° |
| C12 | C11 | C15 | 111.9° | 109.2° |
| C12 | C11 | N4 | 109.0° | 109.5° |
| C12 | C11 | H13 | 108.7° | 109.6° |
| C11 | C12 | H22 | 109.5° | 109.5° |
| C11 | C12 | H23 | 109.5° | 109.6° |
| N | C4 | N2 | 112.1° | 120.5° |
| N | C4 | C9 | 129.6° | 120.5° |
| C14 | C15 | C11 | 109.0° | 109.2° |
| C14 | C15 | H14 | 109.6° | 109.6° |
| C14 | C15 | H15 | 109.6° | 109.5° |
| C15 | C14 | H16 | 109.2° | 109.4° |
| C15 | C14 | H17 | 109.1° | 109.4° |
| C15 | C11 | N4 | 109.7° | 109.5° |
| C15 | C11 | H13 | 108.5° | 109.5° |
| C11 | C15 | H14 | 109.6° | 109.5° |
| C11 | C15 | H15 | 109.6° | 109.5° |
| C11 | N4 | C5 | 121.7° | 120.0° |
| C11 | N4 | C10 | 118.8° | 120.0° |
| N4 | C11 | H13 | 108.9° | 109.5° |
| C4 | N2 | C5 | 116.9° | 120.7° |
| N2 | C4 | C9 | 118.3° | 119.0° |
| N2 | C5 | N4 | 112.2° | 118.8° |
| N2 | C5 | N3 | 126.9° | 122.3° |
| C4 | C9 | S | 127.5° | 131.6° |
| C4 | C9 | C6 | 123.7° | 119.0° |
| C5 | N4 | C10 | 119.4° | 120.0° |
| N4 | C5 | N3 | 120.8° | 118.9° |
| N4 | C10 | H10 | 109.5° | 109.5° |
| N4 | C10 | H11 | 109.4° | 109.5° |
| N4 | C10 | H12 | 109.5° | 109.5° |
| C5 | N3 | C6 | 115.9° | 121.1° |
| S | C9 | C6 | 108.8° | 109.5° |
| C9 | S | C8 | 92.4° | 91.5° |
| C9 | C6 | N3 | 118.2° | 117.8° |
| C9 | C6 | C7 | 117.9° | 112.5° |
| S | C8 | C7 | 117.3° | 110.7° |
| S | C8 | H6 | 121.3° | 124.6° |
| N3 | C6 | C7 | 123.8° | 129.6° |
| C6 | C7 | C8 | 103.7° | 115.8° |
| C6 | C7 | H5 | 128.1° | 122.1° |
| C8 | C7 | H5 | 128.2° | 122.1° |
| C7 | C8 | H6 | 121.4° | 124.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H7 | C | H8 | 109.4° | 109.4° |
| H7 | C | H9 | 109.5° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H12 | 109.4° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H20 | C13 | H21 | 109.5° | 109.5° |
| H22 | C12 | H23 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C13 | C12 | H20 | 120.3° | 120.0° |
| N5 | C13 | C12 | H21 | 120.3° | 120.0° |
| C13 | N5 | C14 | H18 | 120.7° | 124.1° |
| N5 | C13 | C12 | C11 | 54.6° | 59.2° |
| C13 | N5 | C14 | C15 | 56.3° | 61.7° |
| C13 | N5 | C14 | H16 | 176.5° | 58.3° |
| C13 | N5 | C14 | H17 | 63.8° | 178.3° |
| N5 | C13 | H20 | H21 | 119.2° | 119.9° |
| N5 | C13 | C12 | H22 | 174.5° | 60.7° |
| N5 | C13 | C12 | H23 | 65.5° | 179.2° |
| C12 | C13 | N5 | C14 | 56.2° | 61.8° |
| C13 | C12 | C11 | H22 | 120.0° | 119.9° |
| C13 | C12 | C11 | H23 | 120.0° | 119.9° |
| C13 | C12 | C11 | C15 | 56.2° | 57.7° |
| C13 | C12 | C11 | N4 | 177.8° | 177.6° |
| C13 | C12 | C11 | H13 | 63.6° | 62.3° |
| C12 | C13 | N5 | H18 | 64.6° | 62.4° |
| C12 | C13 | H20 | H21 | 119.1° | 120.0° |
| C13 | C12 | H22 | H23 | 120.0° | 120.1° |
| N1 | C3 | C2 | C1 | 28.3° | 134.5° |
| N1 | C3 | C2 | H3 | 92.4° | 14.5° |
| N1 | C3 | C2 | H4 | 149.0° | 105.5° |
| C2 | C1 | N | H1 | 119.7° | 119.9° |
| C2 | C1 | N | H2 | 119.7° | 120.0° |
| C1 | C2 | C3 | H3 | 120.7° | 120.0° |
| C1 | C2 | C3 | H4 | 120.7° | 120.0° |
| C2 | C1 | N | C | 102.2° | 66.0° |
| C2 | C1 | N | C4 | 82.3° | 170.0° |
| C2 | C1 | H1 | H2 | 121.1° | 120.0° |
| C1 | C2 | H3 | H4 | 117.9° | 120.0° |
| N | C1 | C2 | C3 | 161.7° | 180.0° |
| C1 | N | C | C4 | 175.7° | 124.0° |
| C1 | N | C4 | N2 | 0.5° | 0.2° |
| C1 | N | C4 | C9 | 178.9° | 180.0° |
| N | C1 | H1 | H2 | 121.0° | 120.1° |
| N | C1 | C2 | H3 | 77.6° | 60.0° |
| N | C1 | C2 | H4 | 41.1° | 60.0° |
| C1 | N | C | H7 | 180.0° | 60.0° |
| C1 | N | C | H8 | 60.0° | 180.0° |
| C1 | N | C | H9 | 60.0° | 60.0° |
| N5 | C14 | C15 | H16 | 120.2° | 120.0° |
| N5 | C14 | C15 | H17 | 120.2° | 120.0° |
| N5 | C14 | C15 | C11 | 54.5° | 59.1° |
| N5 | C14 | C15 | H14 | 65.4° | 179.1° |
| N5 | C14 | C15 | H15 | 174.5° | 60.8° |
| N5 | C14 | H16 | H17 | 119.5° | 120.0° |
| C14 | N5 | C13 | H20 | 64.1° | 58.3° |
| C14 | N5 | C13 | H21 | 176.4° | 178.2° |
| C3 | C2 | C1 | H1 | 78.6° | 60.0° |
| C3 | C2 | C1 | H2 | 42.1° | 60.0° |
| C3 | C2 | H3 | H4 | 117.9° | 120.0° |
| C | N | C4 | N2 | 176.1° | 124.2° |
| C | N | C4 | C9 | 3.3° | 56.0° |
| C | N | C1 | H1 | 17.4° | 53.9° |
| C | N | C1 | H2 | 138.1° | 173.9° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 120.1° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| C12 | C11 | C15 | C14 | 56.4° | 57.6° |
| C12 | C11 | C15 | N4 | 121.2° | 119.9° |
| C12 | C11 | C15 | H13 | 119.9° | 120.0° |
| C12 | C11 | N4 | H13 | 118.4° | 120.2° |
| C12 | C11 | N4 | C5 | 131.8° | 120.2° |
| C12 | C11 | N4 | C10 | 48.5° | 59.7° |
| C12 | C11 | C15 | H14 | 63.5° | 177.6° |
| C12 | C11 | C15 | H15 | 176.3° | 62.3° |
| C11 | C12 | C13 | H20 | 65.7° | 60.8° |
| C11 | C12 | C13 | H21 | 174.8° | 179.2° |
| C11 | C12 | H22 | H23 | 120.0° | 120.2° |
| N | C4 | N2 | C9 | 179.5° | 179.8° |
| N | C4 | N2 | C5 | 177.0° | 179.7° |
| N | C4 | C9 | S | 4.0° | 0.2° |
| N | C4 | C9 | C6 | 177.7° | 179.8° |
| C4 | N | C1 | H1 | 158.1° | 70.1° |
| C4 | N | C1 | H2 | 37.4° | 49.9° |
| C4 | N | C | H7 | 4.3° | 64.0° |
| C4 | N | C | H8 | 124.3° | 56.0° |
| C4 | N | C | H9 | 115.7° | 176.0° |
| C14 | C15 | C11 | H14 | 119.9° | 120.0° |
| C14 | C15 | C11 | H15 | 119.9° | 119.9° |
| C14 | C15 | C11 | N4 | 177.6° | 177.6° |
| C14 | C15 | C11 | H13 | 63.5° | 62.4° |
| C14 | C15 | H14 | H15 | 120.3° | 120.1° |
| C15 | C14 | H16 | H17 | 119.4° | 119.9° |
| C15 | C14 | N5 | H18 | 64.4° | 62.4° |
| C15 | C11 | N4 | H13 | 118.7° | 120.0° |
| C15 | C11 | N4 | C5 | 105.3° | 120.0° |
| C15 | C11 | N4 | C10 | 74.4° | 60.1° |
| C11 | C15 | H14 | H15 | 120.2° | 120.1° |
| C11 | C15 | C14 | H16 | 174.7° | 60.9° |
| C11 | C15 | C14 | H17 | 65.7° | 179.2° |
| C15 | C11 | C12 | H22 | 176.2° | 62.2° |
| C15 | C11 | C12 | H23 | 63.8° | 177.6° |
| C11 | N4 | C5 | N2 | 11.7° | 179.9° |
| C11 | N4 | C5 | C10 | 179.6° | 179.9° |
| C11 | N4 | C5 | N3 | 171.0° | 0.1° |
| C11 | N4 | C10 | H10 | 180.0° | 90.0° |
| C11 | N4 | C10 | H11 | 60.0° | 30.1° |
| C11 | N4 | C10 | H12 | 60.0° | 150.0° |
| N4 | C11 | C15 | H14 | 57.7° | 62.4° |
| N4 | C11 | C15 | H15 | 62.5° | 57.7° |
| N4 | C11 | C12 | H22 | 62.2° | 57.7° |
| N4 | C11 | C12 | H23 | 57.8° | 62.5° |
| C4 | N2 | C5 | N4 | 179.9° | 180.0° |
| C4 | N2 | C5 | N3 | 2.9° | 0.0° |
| N2 | C4 | C9 | S | 176.6° | 180.0° |
| N2 | C4 | C9 | C6 | 1.7° | 0.0° |
| C5 | N2 | C4 | C9 | 2.5° | 0.1° |
| N2 | C5 | N4 | N3 | 177.3° | 180.0° |
| N2 | C5 | N4 | C10 | 167.9° | 0.0° |
| N2 | C5 | N3 | C6 | 2.2° | 0.1° |
| C4 | C9 | S | C6 | 178.5° | 180.0° |
| C4 | C9 | S | C8 | 177.7° | 180.0° |
| C4 | C9 | C6 | N3 | 0.9° | 0.0° |
| C4 | C9 | C6 | C7 | 177.7° | 179.9° |
| N4 | C5 | N3 | C6 | 179.1° | 179.9° |
| C5 | N4 | C10 | H10 | 0.4° | 90.0° |
| C5 | N4 | C10 | H11 | 120.4° | 150.0° |
| C5 | N4 | C10 | H12 | 119.6° | 30.1° |
| C5 | N4 | C11 | H13 | 13.4° | 0.0° |
| C10 | N4 | C5 | N3 | 9.4° | 180.0° |
| N4 | C10 | H10 | H11 | 120.0° | 120.0° |
| N4 | C10 | H10 | H12 | 120.0° | 120.1° |
| N4 | C10 | H11 | H12 | 120.0° | 120.0° |
| C10 | N4 | C11 | H13 | 167.0° | 179.9° |
| C5 | N3 | C6 | C9 | 1.0° | 0.1° |
| C5 | N3 | C6 | C7 | 177.6° | 180.0° |
| S | C9 | C6 | N3 | 177.6° | 180.0° |
| S | C9 | C6 | C7 | 0.9° | 0.0° |
| C9 | S | C8 | C7 | 0.5° | 0.0° |
| C9 | S | C8 | H6 | 179.5° | 180.0° |
| C6 | C9 | S | C8 | 0.8° | 0.0° |
| C9 | C6 | N3 | C7 | 176.5° | 179.9° |
| C9 | C6 | C7 | C8 | 0.5° | 0.1° |
| C9 | C6 | C7 | H5 | 179.4° | 179.9° |
| S | C8 | C7 | C6 | 0.1° | 0.1° |
| S | C8 | C7 | H6 | 180.0° | 179.9° |
| S | C8 | C7 | H5 | 179.9° | 179.9° |
| N3 | C6 | C7 | C8 | 177.1° | 180.0° |
| N3 | C6 | C7 | H5 | 2.9° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | H6 | 179.9° | 180.0° |
| H1 | C1 | C2 | H3 | 42.0° | 60.0° |
| H1 | C1 | C2 | H4 | 160.7° | 180.0° |
| H2 | C1 | C2 | H3 | 162.7° | 180.0° |
| H2 | C1 | C2 | H4 | 78.6° | 60.0° |
| H5 | C7 | C8 | H6 | 0.1° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 119.9° |
| H10 | C10 | H11 | H12 | 120.0° | 120.0° |
| H13 | C11 | C15 | H14 | 176.6° | 57.6° |
| H13 | C11 | C15 | H15 | 56.4° | 177.7° |
| H13 | C11 | C12 | H22 | 56.4° | 177.8° |
| H13 | C11 | C12 | H23 | 176.4° | 57.6° |
| H14 | C15 | C14 | H16 | 54.8° | 59.1° |
| H14 | C15 | C14 | H17 | 174.4° | 60.9° |
| H15 | C15 | C14 | H16 | 65.4° | 179.2° |
| H15 | C15 | C14 | H17 | 54.3° | 59.3° |
| H16 | C14 | N5 | H18 | 55.8° | 177.6° |
| H17 | C14 | N5 | H18 | 175.4° | 57.6° |
| H18 | N5 | C13 | H20 | 175.2° | 177.6° |
| H18 | N5 | C13 | H21 | 55.7° | 57.7° |
| H20 | C13 | C12 | H22 | 54.2° | 179.3° |
| H20 | C13 | C12 | H23 | 174.3° | 59.2° |
| H21 | C13 | C12 | H22 | 65.2° | 59.3° |
| H21 | C13 | C12 | H23 | 54.8° | 60.8° |
