HWZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N5 | sing | 1.47Å | 1.50Å | |
| N1 | C3 | trip | 1.14Å | 1.17Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | N | sing | 1.47Å | 1.52Å | |
| C15 | N5 | sing | 1.47Å | 1.50Å | |
| C15 | C14 | sing | 1.53Å | 1.56Å | |
| C3 | C2 | sing | 1.47Å | 1.52Å | |
| N5 | C17 | sing | 1.47Å | 1.48Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C | N | sing | 1.47Å | 1.45Å | |
| N | C4 | sing | 1.38Å | 1.40Å | |
| C13 | C18 | sing | 1.53Å | 1.54Å | |
| C13 | N4 | sing | 1.47Å | 1.50Å | |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C11 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.47Å | Aromatic |
| N4 | C11 | sing | 1.38Å | 1.38Å | |
| N4 | C12 | sing | 1.46Å | 1.44Å | |
| C11 | N2 | doub | 1.32Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.48Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.42Å | Aromatic |
| N2 | C10 | sing | 1.34Å | 1.35Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.36Å | 1.41Å | Aromatic |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N5 | C15 | 112.1° | 111.0° |
| C16 | N5 | C17 | 118.7° | 111.0° |
| N5 | C16 | H21 | 109.5° | 109.4° |
| N5 | C16 | H22 | 109.4° | 109.5° |
| N5 | C16 | H23 | 109.5° | 109.4° |
| N1 | C3 | C2 | 174.0° | 180.0° |
| C2 | C1 | N | 106.4° | 109.5° |
| C1 | C2 | C3 | 123.3° | 109.5° |
| C2 | C1 | H8 | 110.2° | 109.5° |
| C2 | C1 | H9 | 110.3° | 109.5° |
| C1 | C2 | H10 | 105.9° | 109.5° |
| C1 | C2 | H11 | 105.9° | 109.5° |
| C1 | N | C | 122.6° | 111.0° |
| C1 | N | C4 | 118.7° | 111.0° |
| N | C1 | H8 | 110.2° | 109.5° |
| N | C1 | H9 | 110.2° | 109.5° |
| N5 | C15 | C14 | 111.1° | 109.5° |
| C15 | N5 | C17 | 129.0° | 111.2° |
| N5 | C15 | H24 | 109.1° | 109.5° |
| N5 | C15 | H25 | 109.1° | 109.5° |
| C15 | C14 | C13 | 117.4° | 109.3° |
| C14 | C15 | H24 | 109.1° | 109.5° |
| C14 | C15 | H25 | 109.0° | 109.4° |
| C15 | C14 | H26 | 107.5° | 109.5° |
| C15 | C14 | H27 | 107.4° | 109.5° |
| C3 | C2 | H10 | 105.9° | 109.5° |
| C3 | C2 | H11 | 105.9° | 109.4° |
| N5 | C17 | C18 | 109.2° | 109.5° |
| N5 | C17 | H1 | 109.5° | 109.5° |
| N5 | C17 | H2 | 109.6° | 109.5° |
| C14 | C13 | C18 | 110.4° | 109.2° |
| C14 | C13 | N4 | 103.5° | 109.6° |
| C14 | C13 | H6 | 110.2° | 109.6° |
| C13 | C14 | H26 | 107.4° | 109.5° |
| C13 | C14 | H27 | 107.5° | 109.5° |
| C17 | C18 | C13 | 105.6° | 109.3° |
| C18 | C17 | H1 | 109.6° | 109.5° |
| C18 | C17 | H2 | 109.5° | 109.5° |
| C17 | C18 | H18 | 110.5° | 109.5° |
| C17 | C18 | H19 | 110.4° | 109.5° |
| C | N | C4 | 118.2° | 111.0° |
| N | C | H12 | 109.5° | 109.4° |
| N | C | H13 | 109.5° | 109.5° |
| N | C | H14 | 109.5° | 109.4° |
| N | C4 | N3 | 113.5° | 120.9° |
| N | C4 | C5 | 128.0° | 120.9° |
| C18 | C13 | N4 | 111.6° | 109.5° |
| C18 | C13 | H6 | 110.2° | 109.5° |
| C13 | C18 | H18 | 110.4° | 109.5° |
| C13 | C18 | H19 | 110.4° | 109.5° |
| C13 | N4 | C11 | 121.8° | 120.0° |
| C13 | N4 | C12 | 117.2° | 120.0° |
| N4 | C13 | H6 | 110.8° | 109.5° |
| C4 | N3 | C11 | 123.9° | 121.4° |
| N3 | C4 | C5 | 118.2° | 118.3° |
| N3 | C11 | N4 | 118.7° | 118.6° |
| N3 | C11 | N2 | 120.6° | 122.8° |
| C4 | C5 | C6 | 127.0° | 122.0° |
| C4 | C5 | C10 | 115.4° | 118.3° |
| C11 | N4 | C12 | 121.1° | 120.0° |
| N4 | C11 | N2 | 120.6° | 118.7° |
| N4 | C12 | H3 | 109.5° | 109.4° |
| N4 | C12 | H4 | 109.5° | 109.5° |
| N4 | C12 | H5 | 109.5° | 109.5° |
| C11 | N2 | C10 | 123.5° | 120.4° |
| C6 | C5 | C10 | 117.5° | 119.7° |
| C5 | C6 | C7 | 118.6° | 119.5° |
| C5 | C6 | H7 | 120.7° | 120.2° |
| C5 | C10 | N2 | 118.3° | 118.8° |
| C5 | C10 | C9 | 122.5° | 119.3° |
| C6 | C7 | C8 | 123.6° | 120.9° |
| C7 | C6 | H7 | 120.7° | 120.2° |
| C6 | C7 | H17 | 118.2° | 119.5° |
| N2 | C10 | C9 | 119.2° | 121.9° |
| C10 | C9 | C8 | 118.5° | 119.6° |
| C10 | C9 | H15 | 120.7° | 120.2° |
| C7 | C8 | C9 | 119.3° | 121.0° |
| C7 | C8 | H16 | 120.4° | 119.5° |
| C8 | C7 | H17 | 118.2° | 119.6° |
| C8 | C9 | H15 | 120.8° | 120.1° |
| C9 | C8 | H16 | 120.3° | 119.5° |
| H1 | C17 | H2 | 109.4° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H3 | C12 | H5 | 109.5° | 109.4° |
| H4 | C12 | H5 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H12 | C | H13 | 109.4° | 109.5° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.4° | 109.5° |
| H21 | C16 | H22 | 109.4° | 109.5° |
| H21 | C16 | H23 | 109.5° | 109.5° |
| H22 | C16 | H23 | 109.5° | 109.5° |
| H24 | C15 | H25 | 109.5° | 109.5° |
| H26 | C14 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N5 | C15 | C17 | 175.3° | 124.0° |
| C16 | N5 | C15 | C14 | 171.7° | 174.1° |
| C16 | N5 | C17 | C18 | 163.1° | 174.2° |
| C16 | N5 | C17 | H1 | 43.1° | 65.9° |
| C16 | N5 | C17 | H2 | 76.9° | 54.2° |
| N5 | C16 | H21 | H22 | 120.0° | 120.0° |
| N5 | C16 | H21 | H23 | 120.0° | 120.0° |
| N5 | C16 | H22 | H23 | 120.0° | 120.0° |
| C16 | N5 | C15 | H24 | 51.5° | 65.8° |
| C16 | N5 | C15 | H25 | 68.0° | 54.2° |
| N1 | C3 | C2 | C1 | 149.5° | 47.6° |
| N1 | C3 | C2 | H10 | 27.7° | 72.4° |
| N1 | C3 | C2 | H11 | 88.6° | 167.6° |
| C2 | C1 | N | H8 | 119.5° | 120.0° |
| C2 | C1 | N | H9 | 119.5° | 120.0° |
| C1 | C2 | C3 | H10 | 121.9° | 120.0° |
| C1 | C2 | C3 | H11 | 121.9° | 120.0° |
| C2 | C1 | N | C | 103.8° | 66.0° |
| C2 | C1 | N | C4 | 84.4° | 170.0° |
| C2 | C1 | H8 | H9 | 121.4° | 120.0° |
| C1 | C2 | H10 | H11 | 113.8° | 120.0° |
| N | C1 | C2 | C3 | 172.7° | 180.0° |
| C1 | N | C | C4 | 171.8° | 124.0° |
| C1 | N | C4 | N3 | 10.2° | 62.1° |
| C1 | N | C4 | C5 | 163.4° | 117.7° |
| N | C1 | H8 | H9 | 121.4° | 120.0° |
| N | C1 | C2 | H10 | 65.4° | 60.0° |
| N | C1 | C2 | H11 | 50.8° | 60.0° |
| C1 | N | C | H12 | 180.0° | 54.2° |
| C1 | N | C | H13 | 60.0° | 174.2° |
| C1 | N | C | H14 | 60.0° | 65.8° |
| N5 | C15 | C14 | H24 | 120.2° | 120.1° |
| N5 | C15 | C14 | H25 | 120.3° | 120.0° |
| N5 | C15 | C14 | C13 | 7.8° | 59.2° |
| C15 | N5 | C17 | C18 | 21.9° | 61.8° |
| C15 | N5 | C17 | H1 | 141.9° | 58.2° |
| C15 | N5 | C17 | H2 | 98.1° | 178.3° |
| C15 | N5 | C16 | H21 | 180.0° | 175.8° |
| C15 | N5 | C16 | H22 | 60.0° | 55.8° |
| C15 | N5 | C16 | H23 | 60.0° | 64.2° |
| N5 | C15 | H24 | H25 | 119.3° | 120.0° |
| N5 | C15 | C14 | H26 | 129.0° | 60.7° |
| N5 | C15 | C14 | H27 | 113.3° | 179.1° |
| C14 | C15 | N5 | C17 | 3.5° | 61.8° |
| C15 | C14 | C13 | H26 | 121.1° | 120.0° |
| C15 | C14 | C13 | H27 | 121.1° | 119.9° |
| C15 | C14 | C13 | C18 | 45.0° | 57.7° |
| C15 | C14 | C13 | N4 | 164.5° | 177.6° |
| C15 | C14 | C13 | H6 | 77.0° | 62.2° |
| C14 | C15 | H24 | H25 | 119.2° | 119.9° |
| C15 | C14 | H26 | H27 | 116.4° | 120.1° |
| C3 | C2 | C1 | H8 | 67.8° | 60.0° |
| C3 | C2 | C1 | H9 | 53.2° | 60.0° |
| C3 | C2 | H10 | H11 | 113.8° | 120.0° |
| N5 | C17 | C18 | H1 | 120.0° | 120.0° |
| N5 | C17 | C18 | H2 | 120.0° | 120.0° |
| N5 | C17 | C18 | C13 | 56.0° | 59.2° |
| N5 | C17 | H1 | H2 | 120.1° | 120.0° |
| N5 | C17 | C18 | H18 | 63.4° | 60.8° |
| N5 | C17 | C18 | H19 | 175.4° | 179.1° |
| C17 | N5 | C16 | H21 | 4.2° | 60.0° |
| C17 | N5 | C16 | H22 | 124.2° | 180.0° |
| C17 | N5 | C16 | H23 | 115.8° | 60.0° |
| C17 | N5 | C15 | H24 | 123.7° | 58.2° |
| C17 | N5 | C15 | H25 | 116.7° | 178.2° |
| C14 | C13 | C18 | C17 | 69.3° | 57.7° |
| C14 | C13 | C18 | N4 | 114.5° | 119.9° |
| C14 | C13 | C18 | H6 | 121.9° | 120.0° |
| C14 | C13 | N4 | H6 | 118.1° | 120.3° |
| C14 | C13 | N4 | C11 | 132.1° | 120.3° |
| C14 | C13 | N4 | C12 | 47.4° | 59.6° |
| C14 | C13 | C18 | H18 | 50.1° | 62.3° |
| C14 | C13 | C18 | H19 | 171.3° | 177.6° |
| C13 | C14 | C15 | H24 | 112.4° | 60.8° |
| C13 | C14 | C15 | H25 | 128.1° | 179.2° |
| C13 | C14 | H26 | H27 | 116.4° | 120.1° |
| C17 | C18 | C13 | H18 | 119.4° | 120.0° |
| C17 | C18 | C13 | H19 | 119.4° | 119.9° |
| C17 | C18 | C13 | N4 | 176.2° | 177.6° |
| C18 | C17 | H1 | H2 | 120.1° | 120.0° |
| C17 | C18 | C13 | H6 | 52.6° | 62.3° |
| C17 | C18 | H18 | H19 | 121.8° | 120.0° |
| C | N | C4 | N3 | 177.7° | 61.9° |
| C | N | C4 | C5 | 8.8° | 118.4° |
| C | N | C1 | H8 | 15.7° | 53.9° |
| C | N | C1 | H9 | 136.6° | 174.0° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| N | C | H12 | H14 | 120.0° | 119.9° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| N | C4 | N3 | C5 | 174.3° | 179.7° |
| N | C4 | N3 | C11 | 176.8° | 179.7° |
| N | C4 | C5 | C6 | 8.2° | 0.0° |
| N | C4 | C5 | C10 | 174.7° | 179.9° |
| C4 | N | C1 | H8 | 156.1° | 70.0° |
| C4 | N | C1 | H9 | 35.1° | 50.0° |
| C4 | N | C | H12 | 8.2° | 69.8° |
| C4 | N | C | H13 | 128.2° | 50.2° |
| C4 | N | C | H14 | 111.8° | 170.2° |
| C18 | C13 | N4 | H6 | 123.2° | 120.0° |
| C18 | C13 | N4 | C11 | 109.2° | 120.0° |
| C18 | C13 | N4 | C12 | 71.3° | 60.0° |
| C13 | C18 | C17 | H1 | 176.0° | 60.8° |
| C13 | C18 | C17 | H2 | 63.9° | 179.1° |
| C13 | C18 | H18 | H19 | 121.8° | 120.1° |
| C18 | C13 | C14 | H26 | 166.1° | 62.3° |
| C18 | C13 | C14 | H27 | 76.1° | 177.6° |
| C13 | N4 | C11 | N3 | 9.2° | 179.2° |
| C13 | N4 | C11 | C12 | 179.5° | 179.9° |
| C13 | N4 | C11 | N2 | 169.4° | 0.1° |
| C13 | N4 | C12 | H3 | 180.0° | 90.0° |
| C13 | N4 | C12 | H4 | 60.0° | 150.0° |
| C13 | N4 | C12 | H5 | 60.0° | 29.9° |
| N4 | C13 | C18 | H18 | 64.4° | 57.6° |
| N4 | C13 | C18 | H19 | 56.8° | 62.5° |
| N4 | C13 | C14 | H26 | 74.3° | 57.6° |
| N4 | C13 | C14 | H27 | 43.4° | 62.5° |
| C4 | N3 | C11 | N4 | 178.2° | 179.7° |
| C4 | N3 | C11 | N2 | 3.2° | 0.6° |
| N3 | C4 | C5 | C6 | 178.5° | 179.7° |
| N3 | C4 | C5 | C10 | 1.4° | 0.2° |
| C11 | N3 | C4 | C5 | 2.6° | 0.0° |
| N3 | C11 | N4 | N2 | 178.6° | 179.2° |
| N3 | C11 | N4 | C12 | 171.3° | 0.8° |
| N3 | C11 | N2 | C10 | 2.7° | 0.8° |
| C4 | C5 | C6 | C10 | 177.1° | 179.9° |
| C4 | C5 | C6 | C7 | 178.3° | 180.0° |
| C4 | C5 | C10 | N2 | 1.0° | 0.0° |
| C4 | C5 | C10 | C9 | 178.5° | 180.0° |
| C4 | C5 | C6 | H7 | 1.7° | 0.1° |
| N4 | C11 | N2 | C10 | 178.7° | 180.0° |
| C11 | N4 | C12 | H3 | 0.5° | 90.0° |
| C11 | N4 | C12 | H4 | 119.5° | 30.0° |
| C11 | N4 | C12 | H5 | 120.5° | 150.0° |
| C11 | N4 | C13 | H6 | 14.0° | 0.0° |
| C12 | N4 | C11 | N2 | 10.1° | 180.0° |
| N4 | C12 | H3 | H4 | 120.0° | 120.0° |
| N4 | C12 | H3 | H5 | 120.0° | 120.0° |
| N4 | C12 | H4 | H5 | 120.0° | 120.0° |
| C12 | N4 | C13 | H6 | 165.5° | 179.9° |
| C11 | N2 | C10 | C5 | 1.7° | 0.5° |
| C11 | N2 | C10 | C9 | 177.8° | 179.5° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C6 | C5 | C10 | N2 | 178.4° | 179.9° |
| C6 | C5 | C10 | C9 | 1.1° | 0.1° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C5 | C6 | C7 | H17 | 179.8° | 180.0° |
| C10 | C5 | C6 | C7 | 1.3° | 0.1° |
| C5 | C10 | N2 | C9 | 179.5° | 180.0° |
| C5 | C10 | C9 | C8 | 0.3° | 0.0° |
| C10 | C5 | C6 | H7 | 178.7° | 180.0° |
| C5 | C10 | C9 | H15 | 179.7° | 180.0° |
| C6 | C7 | C8 | H17 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.3° | 0.0° |
| C6 | C7 | C8 | H16 | 178.7° | 180.0° |
| N2 | C10 | C9 | C8 | 179.8° | 180.0° |
| N2 | C10 | C9 | H15 | 0.2° | 0.0° |
| C10 | C9 | C8 | C7 | 1.4° | 0.0° |
| C10 | C9 | C8 | H15 | 180.0° | 180.0° |
| C10 | C9 | C8 | H16 | 178.6° | 180.0° |
| C7 | C8 | C9 | H16 | 180.0° | 180.0° |
| C8 | C7 | C6 | H7 | 179.9° | 180.0° |
| C7 | C8 | C9 | H15 | 178.6° | 180.0° |
| C9 | C8 | C7 | H17 | 178.7° | 180.0° |
| H1 | C17 | C18 | H18 | 56.6° | 179.2° |
| H1 | C17 | C18 | H19 | 64.6° | 59.1° |
| H2 | C17 | C18 | H18 | 176.6° | 59.2° |
| H2 | C17 | C18 | H19 | 55.5° | 60.9° |
| H3 | C12 | H4 | H5 | 120.0° | 120.0° |
| H6 | C13 | C18 | H18 | 172.1° | 177.7° |
| H6 | C13 | C18 | H19 | 66.8° | 57.6° |
| H6 | C13 | C14 | H26 | 44.2° | 177.8° |
| H6 | C13 | C14 | H27 | 161.9° | 57.7° |
| H7 | C6 | C7 | H17 | 0.1° | 0.1° |
| H8 | C1 | C2 | H10 | 54.1° | NaN° |
| H8 | C1 | C2 | H11 | 170.2° | 60.0° |
| H9 | C1 | C2 | H10 | 175.0° | 60.0° |
| H9 | C1 | C2 | H11 | 68.8° | 180.0° |
| H12 | C | H13 | H14 | 120.0° | 120.1° |
| H15 | C9 | C8 | H16 | 1.4° | 0.0° |
| H16 | C8 | C7 | H17 | 1.3° | 0.0° |
| H21 | C16 | H22 | H23 | 120.0° | 120.0° |
| H24 | C15 | C14 | H26 | 8.7° | 179.2° |
| H24 | C15 | C14 | H27 | 126.5° | 59.1° |
| H25 | C15 | C14 | H26 | 110.8° | 59.2° |
| H25 | C15 | C14 | H27 | 7.0° | 60.9° |
