6ZF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C3 | sing | 1.39Å | 1.37Å | |
| N1 | C1 | sing | 1.46Å | 1.46Å | |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.48Å | |
| N2 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.38Å | Aromatic |
| C8 | N7 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C10 | doub | 1.34Å | 1.34Å | Aromatic |
| N3 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C13 | sing | 1.42Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| N7 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.44Å | Aromatic |
| C13 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | N5 | sing | 1.38Å | 1.34Å | |
| C12 | N4 | sing | 1.31Å | 1.33Å | Aromatic |
| N5 | C15 | sing | 1.46Å | 1.45Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C20 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C20 | N6 | sing | 1.47Å | 1.45Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| N6 | C19 | sing | 1.47Å | 1.45Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| N6 | H21 | sing | 1.01Å | 1.00Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 121.7° | 120.0° |
| C2 | N1 | C1 | 118.9° | 120.0° |
| N1 | C2 | H10 | 109.5° | 109.5° |
| N1 | C2 | H11 | 109.4° | 109.5° |
| N1 | C2 | H12 | 109.5° | 109.5° |
| C5 | C4 | C3 | 120.6° | 119.2° |
| C4 | C5 | C6 | 118.6° | 118.4° |
| C5 | C4 | H1 | 119.7° | 120.4° |
| C4 | C5 | H2 | 120.7° | 120.8° |
| C4 | C3 | N1 | 120.9° | 119.6° |
| C4 | C3 | N2 | 120.1° | 120.8° |
| C3 | C4 | H1 | 119.7° | 120.3° |
| C3 | N1 | C1 | 119.2° | 120.0° |
| N1 | C3 | N2 | 118.9° | 119.5° |
| N1 | C1 | H13 | 109.5° | 109.5° |
| N1 | C1 | H14 | 109.4° | 109.5° |
| N1 | C1 | H15 | 109.5° | 109.5° |
| C5 | C6 | C7 | 118.1° | 119.1° |
| C5 | C6 | C8 | 122.6° | 120.4° |
| C6 | C5 | H2 | 120.7° | 120.8° |
| C3 | N2 | C7 | 119.0° | 121.8° |
| C7 | C6 | C8 | 119.2° | 120.4° |
| C6 | C7 | N2 | 123.5° | 120.6° |
| C6 | C7 | H3 | 118.2° | 119.7° |
| C6 | C8 | C9 | 121.4° | 119.2° |
| C6 | C8 | N7 | 116.8° | 119.2° |
| N2 | C7 | H3 | 118.3° | 119.6° |
| C8 | C9 | C10 | 119.6° | 118.9° |
| C9 | C8 | N7 | 121.5° | 121.5° |
| C8 | C9 | H18 | 120.2° | 120.6° |
| C9 | C10 | N3 | 120.6° | 121.9° |
| C9 | C10 | C13 | 120.0° | 118.3° |
| C10 | C9 | H18 | 120.2° | 120.5° |
| C8 | N7 | C14 | 121.4° | 122.5° |
| C10 | N3 | C11 | 118.8° | 119.5° |
| N3 | C10 | C13 | 119.4° | 119.7° |
| N3 | C11 | C12 | 121.3° | 120.7° |
| N3 | C11 | H17 | 119.3° | 119.7° |
| C10 | C13 | C14 | 116.3° | 118.7° |
| C10 | C13 | N4 | 121.0° | 119.6° |
| C11 | C12 | N4 | 121.0° | 120.8° |
| C11 | C12 | H16 | 119.5° | 119.5° |
| C12 | C11 | H17 | 119.3° | 119.7° |
| N7 | C14 | C13 | 121.1° | 120.1° |
| N7 | C14 | N5 | 119.0° | 120.0° |
| C14 | C13 | N4 | 122.7° | 121.7° |
| C13 | C14 | N5 | 119.9° | 120.0° |
| C13 | N4 | C12 | 118.4° | 119.7° |
| C14 | N5 | C15 | 120.5° | 120.0° |
| C14 | N5 | H19 | 106.7° | 120.0° |
| N4 | C12 | H16 | 119.5° | 119.6° |
| N5 | C15 | C16 | 109.7° | 109.5° |
| N5 | C15 | H4 | 109.4° | 109.5° |
| N5 | C15 | H5 | 109.4° | 109.4° |
| C15 | N5 | H19 | 106.6° | 120.1° |
| C15 | C16 | C17 | 110.9° | 109.5° |
| C15 | C16 | C20 | 112.1° | 109.5° |
| C16 | C15 | H4 | 109.4° | 109.5° |
| C16 | C15 | H5 | 109.4° | 109.5° |
| C15 | C16 | H20 | 108.7° | 109.5° |
| C17 | C16 | C20 | 107.7° | 109.3° |
| C16 | C17 | C18 | 110.5° | 109.2° |
| C16 | C17 | H6 | 109.2° | 109.5° |
| C16 | C17 | H7 | 109.2° | 109.6° |
| C17 | C16 | H20 | 108.6° | 109.5° |
| C16 | C20 | N6 | 112.7° | 109.5° |
| C16 | C20 | H8 | 108.7° | 109.4° |
| C16 | C20 | H9 | 108.6° | 109.5° |
| C20 | C16 | H20 | 108.8° | 109.5° |
| C17 | C18 | C19 | 112.4° | 109.3° |
| C18 | C17 | H6 | 109.2° | 109.5° |
| C18 | C17 | H7 | 109.2° | 109.5° |
| C17 | C18 | H25 | 108.8° | 109.5° |
| C17 | C18 | H26 | 108.8° | 109.5° |
| C20 | N6 | C19 | 116.9° | 111.2° |
| N6 | C20 | H8 | 108.7° | 109.5° |
| N6 | C20 | H9 | 108.7° | 109.4° |
| C20 | N6 | H21 | 107.6° | 111.0° |
| C18 | C19 | N6 | 114.6° | 109.5° |
| C18 | C19 | H23 | 108.1° | 109.5° |
| C18 | C19 | H24 | 108.2° | 109.5° |
| C19 | C18 | H25 | 108.7° | 109.5° |
| C19 | C18 | H26 | 108.7° | 109.4° |
| C19 | N6 | H21 | 107.6° | 111.0° |
| N6 | C19 | H23 | 108.2° | 109.5° |
| N6 | C19 | H24 | 108.2° | 109.4° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.4° | 109.5° |
| H8 | C20 | H9 | 109.4° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H10 | C2 | H12 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.5° | 109.4° |
| H13 | C1 | H15 | 109.5° | 109.4° |
| H14 | C1 | H15 | 109.5° | 109.4° |
| H23 | C19 | H24 | 109.5° | 109.5° |
| H25 | C18 | H26 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3 | C4 | 9.4° | 174.7° |
| C2 | N1 | C3 | C1 | 175.6° | 179.7° |
| C2 | N1 | C3 | N2 | 172.8° | 5.2° |
| N1 | C2 | H10 | H11 | 120.0° | 120.1° |
| N1 | C2 | H10 | H12 | 120.0° | 120.0° |
| N1 | C2 | H11 | H12 | 120.0° | 119.9° |
| C2 | N1 | C1 | H13 | 180.0° | 120.3° |
| C2 | N1 | C1 | H14 | 60.0° | 0.3° |
| C2 | N1 | C1 | H15 | 60.0° | 119.7° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | N1 | 178.0° | 179.9° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | N2 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 1.8° | 0.0° |
| C4 | C5 | C6 | C8 | 177.1° | 179.9° |
| C4 | C3 | N1 | N2 | 177.7° | 180.0° |
| C4 | C3 | N1 | C1 | 166.2° | 5.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C3 | N2 | C7 | 0.6° | 0.0° |
| C3 | C4 | C5 | H2 | 179.0° | 180.0° |
| N1 | C3 | N2 | C7 | 178.4° | 180.0° |
| N1 | C3 | C4 | H1 | 2.1° | 0.3° |
| C3 | N1 | C2 | H10 | 180.0° | 90.0° |
| C3 | N1 | C2 | H11 | 60.0° | 150.0° |
| C3 | N1 | C2 | H12 | 60.0° | 30.1° |
| C3 | N1 | C1 | H13 | 4.3° | 60.0° |
| C3 | N1 | C1 | H14 | 124.3° | 180.0° |
| C3 | N1 | C1 | H15 | 115.7° | 60.0° |
| C1 | N1 | C3 | N2 | 11.6° | 175.0° |
| C1 | N1 | C2 | H10 | 4.4° | 89.7° |
| C1 | N1 | C2 | H11 | 124.4° | 30.3° |
| C1 | N1 | C2 | H12 | 115.6° | 150.2° |
| N1 | C1 | H13 | H14 | 120.0° | 120.1° |
| N1 | C1 | H13 | H15 | 120.0° | 120.0° |
| N1 | C1 | H14 | H15 | 120.0° | 120.0° |
| C5 | C6 | C7 | C8 | 175.4° | 179.9° |
| C5 | C6 | C7 | N2 | 1.5° | 0.1° |
| C5 | C6 | C8 | C9 | 7.4° | 180.0° |
| C5 | C6 | C8 | N7 | 178.7° | 0.1° |
| C6 | C5 | C4 | H1 | 179.0° | 179.7° |
| C5 | C6 | C7 | H3 | 178.5° | 180.0° |
| C3 | N2 | C7 | C6 | 0.3° | 0.1° |
| N2 | C3 | C4 | H1 | 179.8° | 179.7° |
| C3 | N2 | C7 | H3 | 179.8° | 180.0° |
| C6 | C7 | N2 | H3 | 180.0° | 180.0° |
| C7 | C6 | C8 | C9 | 167.8° | 0.1° |
| C7 | C6 | C8 | N7 | 6.1° | 180.0° |
| C7 | C6 | C5 | H2 | 178.2° | 179.9° |
| C8 | C6 | C7 | N2 | 177.0° | 180.0° |
| C6 | C8 | C9 | N7 | 173.6° | 179.9° |
| C6 | C8 | C9 | C10 | 177.8° | 180.0° |
| C6 | C8 | N7 | C14 | 177.7° | 180.0° |
| C8 | C6 | C5 | H2 | 2.9° | 0.0° |
| C8 | C6 | C7 | H3 | 3.1° | 0.1° |
| C6 | C8 | C9 | H18 | 2.3° | 0.0° |
| C8 | C9 | C10 | H18 | 180.0° | 180.0° |
| C8 | C9 | C10 | N3 | 179.1° | 180.0° |
| C8 | C9 | C10 | C13 | 1.9° | 0.1° |
| C9 | C8 | N7 | C14 | 3.8° | 0.1° |
| C10 | C9 | C8 | N7 | 4.1° | 0.0° |
| C9 | C10 | N3 | C13 | 179.0° | 180.0° |
| C9 | C10 | N3 | C11 | 179.7° | 180.0° |
| C9 | C10 | C13 | C14 | 0.5° | 0.1° |
| C9 | C10 | C13 | N4 | 180.0° | 180.0° |
| C8 | N7 | C14 | C13 | 1.3° | 0.1° |
| C8 | N7 | C14 | N5 | 179.3° | 180.0° |
| N7 | C8 | C9 | H18 | 175.9° | 179.9° |
| C10 | N3 | C11 | C12 | 0.5° | 0.1° |
| N3 | C10 | C13 | C14 | 178.5° | 179.9° |
| N3 | C10 | C13 | N4 | 1.0° | 0.0° |
| C10 | N3 | C11 | H17 | 179.5° | 180.0° |
| N3 | C10 | C9 | H18 | 0.9° | 0.1° |
| C11 | N3 | C10 | C13 | 0.8° | 0.0° |
| N3 | C11 | C12 | H17 | 180.0° | 180.0° |
| N3 | C11 | C12 | N4 | 0.4° | 0.0° |
| N3 | C11 | C12 | H16 | 179.7° | 180.0° |
| C10 | C13 | C14 | N7 | 0.8° | 0.1° |
| C10 | C13 | C14 | N4 | 179.5° | 179.9° |
| C10 | C13 | C14 | N5 | 178.6° | 180.0° |
| C10 | C13 | N4 | C12 | 0.9° | 0.1° |
| C13 | C10 | C9 | H18 | 178.1° | 179.9° |
| C11 | C12 | N4 | C13 | 0.6° | 0.0° |
| C11 | C12 | N4 | H16 | 180.0° | 180.0° |
| N7 | C14 | C13 | N5 | 179.4° | 179.9° |
| N7 | C14 | C13 | N4 | 179.7° | 180.0° |
| N7 | C14 | N5 | C15 | 7.3° | 0.1° |
| N7 | C14 | N5 | H19 | 128.8° | 180.0° |
| C14 | C13 | N4 | C12 | 178.6° | 180.0° |
| C13 | C14 | N5 | C15 | 172.1° | 180.0° |
| C13 | C14 | N5 | H19 | 50.6° | 0.1° |
| N4 | C13 | C14 | N5 | 0.9° | 0.1° |
| C13 | N4 | C12 | H16 | 179.5° | 179.9° |
| C14 | N5 | C15 | H19 | 121.6° | 179.9° |
| C14 | N5 | C15 | C16 | 124.6° | 180.0° |
| C14 | N5 | C15 | H4 | 115.3° | 60.0° |
| C14 | N5 | C15 | H5 | 4.6° | 60.0° |
| N4 | C12 | C11 | H17 | 179.6° | 180.0° |
| N5 | C15 | C16 | H4 | 120.0° | 120.0° |
| N5 | C15 | C16 | H5 | 120.0° | 120.0° |
| N5 | C15 | C16 | C17 | 166.1° | 175.0° |
| N5 | C15 | C16 | C20 | 73.5° | 65.2° |
| N5 | C15 | H4 | H5 | 119.9° | 120.0° |
| N5 | C15 | C16 | H20 | 46.8° | 54.9° |
| C15 | C16 | C17 | C20 | 123.0° | 119.9° |
| C15 | C16 | C17 | H20 | 119.4° | 120.1° |
| C15 | C16 | C20 | H20 | 120.2° | 120.1° |
| C15 | C16 | C17 | C18 | 177.5° | 177.6° |
| C15 | C16 | C20 | N6 | 179.8° | 179.1° |
| C16 | C15 | H4 | H5 | 119.9° | 120.0° |
| C15 | C16 | C17 | H6 | 57.3° | 62.5° |
| C15 | C16 | C17 | H7 | 62.4° | 57.7° |
| C15 | C16 | C20 | H8 | 59.7° | 59.1° |
| C15 | C16 | C20 | H9 | 59.4° | 60.9° |
| C16 | C15 | N5 | H19 | 3.1° | 0.1° |
| C17 | C16 | C20 | H20 | 117.5° | 119.9° |
| C16 | C17 | C18 | H6 | 120.1° | 119.9° |
| C16 | C17 | C18 | H7 | 120.2° | 120.0° |
| C17 | C16 | C20 | N6 | 57.9° | 59.2° |
| C16 | C17 | C18 | C19 | 52.8° | 57.7° |
| C17 | C16 | C15 | H4 | 46.1° | 55.0° |
| C17 | C16 | C15 | H5 | 73.8° | 65.0° |
| C16 | C17 | H6 | H7 | 119.5° | 120.2° |
| C17 | C16 | C20 | H8 | 62.6° | 60.8° |
| C17 | C16 | C20 | H9 | 178.4° | 179.2° |
| C16 | C17 | C18 | H25 | 67.6° | 62.3° |
| C16 | C17 | C18 | H26 | 173.3° | 177.5° |
| C20 | C16 | C17 | C18 | 59.5° | 57.7° |
| C16 | C20 | N6 | H8 | 120.5° | 120.0° |
| C16 | C20 | N6 | H9 | 120.5° | 120.0° |
| C16 | C20 | N6 | C19 | 50.3° | 61.7° |
| C20 | C16 | C15 | H4 | 166.5° | 174.8° |
| C20 | C16 | C15 | H5 | 46.6° | 54.8° |
| C20 | C16 | C17 | H6 | 179.7° | 177.6° |
| C20 | C16 | C17 | H7 | 60.7° | 62.3° |
| C16 | C20 | H8 | H9 | 118.5° | 120.0° |
| C16 | C20 | N6 | H21 | 171.4° | 174.1° |
| C17 | C18 | C19 | H25 | 120.5° | 120.0° |
| C17 | C18 | C19 | H26 | 120.4° | 119.9° |
| C17 | C18 | C19 | N6 | 42.8° | 59.2° |
| C18 | C17 | H6 | H7 | 119.5° | 120.1° |
| C18 | C17 | C16 | H20 | 58.1° | 62.3° |
| C17 | C18 | C19 | H23 | 163.5° | 60.8° |
| C17 | C18 | C19 | H24 | 78.0° | 179.2° |
| C17 | C18 | H25 | H26 | 118.7° | 120.1° |
| C20 | N6 | C19 | C18 | 41.9° | 61.8° |
| C20 | N6 | C19 | H21 | 121.1° | 124.1° |
| N6 | C20 | H8 | H9 | 118.6° | 120.0° |
| N6 | C20 | C16 | H20 | 59.6° | 60.8° |
| C20 | N6 | C19 | H23 | 162.6° | 58.2° |
| C20 | N6 | C19 | H24 | 78.9° | 178.3° |
| C18 | C19 | N6 | H23 | 120.7° | 120.0° |
| C18 | C19 | N6 | H24 | 120.8° | 120.0° |
| C19 | C18 | C17 | H6 | 173.0° | 177.6° |
| C19 | C18 | C17 | H7 | 67.3° | 62.3° |
| C18 | C19 | N6 | H21 | 163.0° | 174.1° |
| C18 | C19 | H23 | H24 | 117.6° | 120.0° |
| C19 | C18 | H25 | H26 | 118.6° | 120.0° |
| C19 | N6 | C20 | H8 | 70.2° | 58.2° |
| C19 | N6 | C20 | H9 | 170.8° | 178.3° |
| N6 | C19 | H23 | H24 | 117.7° | 120.0° |
| N6 | C19 | C18 | H25 | 77.7° | 60.8° |
| N6 | C19 | C18 | H26 | 163.2° | 179.1° |
| H1 | C4 | C5 | H2 | 1.0° | 0.4° |
| H4 | C15 | N5 | H19 | 123.1° | 119.9° |
| H4 | C15 | C16 | H20 | 73.2° | 65.1° |
| H5 | C15 | N5 | H19 | 117.0° | 120.1° |
| H5 | C15 | C16 | H20 | 166.9° | 174.9° |
| H6 | C17 | C16 | H20 | 62.0° | 57.6° |
| H6 | C17 | C18 | H25 | 52.5° | 57.6° |
| H6 | C17 | C18 | H26 | 66.6° | 62.5° |
| H7 | C17 | C16 | H20 | 178.3° | 177.8° |
| H7 | C17 | C18 | H25 | 172.2° | 177.8° |
| H7 | C17 | C18 | H26 | 53.1° | 57.6° |
| H8 | C20 | C16 | H20 | 179.9° | 179.2° |
| H8 | C20 | N6 | H21 | 50.9° | 65.9° |
| H9 | C20 | C16 | H20 | 60.9° | 59.2° |
| H9 | C20 | N6 | H21 | 68.1° | 54.1° |
| H10 | C2 | H11 | H12 | 120.0° | 120.0° |
| H13 | C1 | H14 | H15 | 120.0° | 119.9° |
| H16 | C12 | C11 | H17 | 0.4° | 0.0° |
| H21 | N6 | C19 | H23 | 76.3° | 65.9° |
| H21 | N6 | C19 | H24 | 42.2° | 54.1° |
| H23 | C19 | C18 | H25 | 43.1° | 179.2° |
| H23 | C19 | C18 | H26 | 76.0° | 59.1° |
| H24 | C19 | C18 | H25 | 161.5° | 59.2° |
| H24 | C19 | C18 | H26 | 42.5° | 60.9° |
