5NW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C19 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C16 | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.36Å | 1.36Å | Aromatic |
| N5 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C18 | N6 | sing | 1.47Å | 1.46Å | |
| C15 | C1 | doub | 1.41Å | 1.41Å | Aromatic |
| C17 | N6 | sing | 1.39Å | 1.37Å | |
| C17 | C | doub | 1.41Å | 1.46Å | Aromatic |
| C1 | C | sing | 1.42Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C | N1 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | N | doub | 1.32Å | 1.31Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.42Å | Aromatic |
| N | C3 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | N2 | sing | 1.38Å | 1.35Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.40Å | 1.39Å | |
| C4 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | N4 | sing | 1.35Å | 1.34Å | Aromatic |
| C7 | C11 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | N4 | sing | 1.46Å | 1.46Å | |
| C11 | C12 | sing | 1.41Å | 1.44Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | O | sing | 1.36Å | 1.37Å | |
| O | C10 | sing | 1.43Å | 1.43Å | |
| C12 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| N6 | H20 | sing | 0.97Å | 1.00Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C2 | H22 | sing | 1.08Å | 1.08Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å | |
| C5 | H24 | sing | 1.08Å | 1.08Å | |
| C14 | 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) |
| C22 | C19 | C20 | 109.3° | 109.4° |
| C22 | C19 | C18 | 109.9° | 109.5° |
| C22 | C19 | C21 | 109.3° | 109.5° |
| C19 | C22 | H17 | 109.5° | 109.5° |
| C19 | C22 | H18 | 109.4° | 109.5° |
| C19 | C22 | H19 | 109.5° | 109.5° |
| C20 | C19 | C18 | 109.7° | 109.5° |
| C20 | C19 | C21 | 109.2° | 109.5° |
| C19 | C20 | H11 | 109.5° | 109.4° |
| C19 | C20 | H12 | 109.4° | 109.4° |
| C19 | C20 | H13 | 109.4° | 109.5° |
| N5 | C16 | C15 | 123.9° | 121.9° |
| C16 | N5 | C17 | 118.6° | 122.8° |
| N5 | C16 | H21 | 118.0° | 119.0° |
| C16 | C15 | C1 | 119.4° | 118.8° |
| C16 | C15 | H8 | 120.3° | 120.6° |
| C15 | C16 | H21 | 118.1° | 119.1° |
| N5 | C17 | N6 | 119.8° | 120.2° |
| N5 | C17 | C | 123.1° | 119.6° |
| C18 | C19 | C21 | 109.5° | 109.5° |
| C19 | C18 | N6 | 111.1° | 109.5° |
| C19 | C18 | H9 | 109.0° | 109.5° |
| C19 | C18 | H10 | 109.1° | 109.5° |
| C19 | C21 | H14 | 109.5° | 109.4° |
| C19 | C21 | H15 | 109.5° | 109.5° |
| C19 | C21 | H16 | 109.5° | 109.5° |
| C18 | N6 | C17 | 121.6° | 120.0° |
| N6 | C18 | H9 | 109.1° | 109.5° |
| N6 | C18 | H10 | 109.1° | 109.5° |
| C18 | N6 | H20 | 106.3° | 120.0° |
| C15 | C1 | C | 119.2° | 118.5° |
| C15 | C1 | C2 | 124.1° | 123.0° |
| C1 | C15 | H8 | 120.3° | 120.6° |
| N6 | C17 | C | 117.1° | 120.2° |
| C17 | N6 | H20 | 106.4° | 120.0° |
| C17 | C | C1 | 115.8° | 118.5° |
| C17 | C | N1 | 121.9° | 122.7° |
| C | C1 | C2 | 116.7° | 118.6° |
| C1 | C | N1 | 122.3° | 118.8° |
| C1 | C2 | N | 124.7° | 118.3° |
| C1 | C2 | H22 | 117.7° | 120.8° |
| C | N1 | C3 | 112.9° | 120.1° |
| C2 | N | C3 | 114.5° | 121.5° |
| N | C2 | H22 | 117.6° | 120.8° |
| N1 | C3 | N | 128.8° | 122.7° |
| N1 | C3 | N2 | 114.7° | 118.7° |
| N | C3 | N2 | 116.5° | 118.7° |
| C3 | N2 | C4 | 127.2° | 120.0° |
| C3 | N2 | H23 | 116.4° | 120.0° |
| C6 | C5 | C4 | 120.1° | 120.1° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C5 | C6 | H1 | 119.6° | 120.0° |
| C6 | C5 | H24 | 120.0° | 119.9° |
| C5 | C4 | N2 | 122.1° | 120.0° |
| C5 | C4 | C9 | 119.2° | 120.0° |
| C4 | C5 | H24 | 120.0° | 119.9° |
| C6 | C7 | C11 | 121.1° | 120.1° |
| C6 | C7 | C8 | 119.4° | 120.0° |
| C7 | C6 | H1 | 119.6° | 120.0° |
| N2 | C4 | C9 | 118.7° | 120.0° |
| C4 | N2 | H23 | 116.4° | 120.0° |
| C4 | C9 | C8 | 120.5° | 120.0° |
| C4 | C9 | O | 114.5° | 120.0° |
| C11 | C13 | N4 | 107.2° | 107.6° |
| C13 | C11 | C7 | 128.3° | 126.2° |
| C13 | C11 | C12 | 105.2° | 107.6° |
| C11 | C13 | H7 | 126.4° | 126.3° |
| C13 | N4 | C14 | 127.6° | 125.9° |
| C13 | N4 | N3 | 112.1° | 108.2° |
| N4 | C13 | H7 | 126.4° | 126.2° |
| C11 | C7 | C8 | 119.5° | 120.0° |
| C7 | C11 | C12 | 126.5° | 126.3° |
| C7 | C8 | C9 | 120.0° | 119.9° |
| C7 | C8 | H2 | 120.0° | 120.1° |
| C14 | N4 | N3 | 120.3° | 125.9° |
| N4 | C14 | H25 | 109.5° | 109.5° |
| N4 | C14 | H26 | 109.5° | 109.5° |
| N4 | C14 | H27 | 109.4° | 109.5° |
| C11 | C12 | N3 | 110.3° | 108.1° |
| C11 | C12 | H6 | 124.8° | 125.9° |
| N4 | N3 | C12 | 105.2° | 108.6° |
| C8 | C9 | O | 125.0° | 120.0° |
| C9 | C8 | H2 | 120.0° | 120.0° |
| C9 | O | C10 | 118.3° | 117.0° |
| O | C10 | H3 | 109.5° | 109.4° |
| O | C10 | H4 | 109.5° | 109.5° |
| O | C10 | H5 | 109.5° | 109.5° |
| N3 | C12 | H6 | 124.9° | 126.0° |
| H3 | C10 | H4 | 109.4° | 109.5° |
| H3 | C10 | H5 | 109.5° | 109.4° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.4° | 109.5° |
| H11 | C20 | H12 | 109.4° | 109.5° |
| H11 | C20 | H13 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.4° | 109.5° |
| H14 | C21 | H16 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H19 | 109.4° | 109.5° |
| H18 | C22 | H19 | 109.5° | 109.4° |
| H25 | C14 | H26 | 109.5° | 109.4° |
| H25 | C14 | H27 | 109.5° | 109.5° |
| H26 | C14 | H27 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C19 | C20 | C18 | 120.5° | 120.0° |
| C22 | C19 | C20 | C21 | 119.5° | 120.0° |
| C22 | C19 | C18 | C21 | 120.0° | 120.0° |
| C22 | C19 | C18 | N6 | 169.8° | 180.0° |
| C22 | C19 | C18 | H9 | 49.6° | 60.0° |
| C22 | C19 | C18 | H10 | 69.9° | 60.0° |
| C22 | C19 | C20 | H11 | 180.0° | 180.0° |
| C22 | C19 | C20 | H12 | 60.0° | 60.0° |
| C22 | C19 | C20 | H13 | 60.0° | 60.0° |
| C22 | C19 | C21 | H14 | 180.0° | 60.0° |
| C22 | C19 | C21 | H15 | 60.0° | 60.0° |
| C22 | C19 | C21 | H16 | 60.0° | 180.0° |
| C19 | C22 | H17 | H18 | 120.0° | 120.0° |
| C19 | C22 | H17 | H19 | 120.0° | 120.0° |
| C19 | C22 | H18 | H19 | 120.0° | 120.0° |
| C20 | C19 | C18 | C21 | 119.8° | 120.0° |
| C20 | C19 | C18 | N6 | 70.0° | 60.0° |
| C20 | C19 | C18 | H9 | 169.7° | 60.0° |
| C20 | C19 | C18 | H10 | 50.3° | 180.0° |
| C19 | C20 | H11 | H12 | 120.0° | 119.9° |
| C19 | C20 | H11 | H13 | 120.0° | 120.0° |
| C19 | C20 | H12 | H13 | 120.0° | 120.0° |
| C20 | C19 | C21 | H14 | 60.5° | 180.0° |
| C20 | C19 | C21 | H15 | 59.5° | 60.0° |
| C20 | C19 | C21 | H16 | 179.5° | 60.0° |
| C20 | C19 | C22 | H17 | 180.0° | 60.0° |
| C20 | C19 | C22 | H18 | 60.0° | 60.1° |
| C20 | C19 | C22 | H19 | 60.0° | 180.0° |
| N5 | C16 | C15 | H21 | 180.0° | 180.0° |
| N5 | C16 | C15 | C1 | 0.2° | 0.0° |
| C16 | N5 | C17 | N6 | 179.6° | 180.0° |
| C16 | N5 | C17 | C | 0.1° | 0.5° |
| N5 | C16 | C15 | H8 | 179.8° | 180.0° |
| C15 | C16 | N5 | C17 | 0.1° | 0.3° |
| C16 | C15 | C1 | H8 | 180.0° | 180.0° |
| C16 | C15 | C1 | C | 0.1° | 0.0° |
| C16 | C15 | C1 | C2 | 179.9° | 179.7° |
| N5 | C17 | N6 | C18 | 0.3° | 0.0° |
| N5 | C17 | N6 | C | 179.7° | 179.5° |
| N5 | C17 | C | C1 | 0.2° | 0.5° |
| N5 | C17 | C | N1 | 179.7° | 179.4° |
| N5 | C17 | N6 | H20 | 121.9° | 180.0° |
| C17 | N5 | C16 | H21 | 179.9° | 179.8° |
| C19 | C18 | N6 | H9 | 120.2° | 120.0° |
| C19 | C18 | N6 | H10 | 120.3° | 120.0° |
| C19 | C18 | N6 | C17 | 150.2° | 180.0° |
| C19 | C18 | H9 | H10 | 119.2° | 120.0° |
| C18 | C19 | C20 | H11 | 59.5° | 60.0° |
| C18 | C19 | C20 | H12 | 60.5° | 180.0° |
| C18 | C19 | C20 | H13 | 179.5° | 60.0° |
| C18 | C19 | C21 | H14 | 59.6° | 60.0° |
| C18 | C19 | C21 | H15 | 179.6° | 180.0° |
| C18 | C19 | C21 | H16 | 60.4° | 60.0° |
| C18 | C19 | C22 | H17 | 59.6° | 60.0° |
| C18 | C19 | C22 | H18 | 179.6° | 180.0° |
| C18 | C19 | C22 | H19 | 60.4° | 60.0° |
| C19 | C18 | N6 | H20 | 28.5° | 0.0° |
| C21 | C19 | C18 | N6 | 49.8° | 60.0° |
| C21 | C19 | C18 | H9 | 70.4° | 180.0° |
| C21 | C19 | C18 | H10 | 170.1° | 60.0° |
| C21 | C19 | C20 | H11 | 60.5° | 60.0° |
| C21 | C19 | C20 | H12 | 179.5° | 60.0° |
| C21 | C19 | C20 | H13 | 59.5° | 180.0° |
| C19 | C21 | H14 | H15 | 120.0° | 120.0° |
| C19 | C21 | H14 | H16 | 120.0° | 120.0° |
| C19 | C21 | H15 | H16 | 120.0° | 120.1° |
| C21 | C19 | C22 | H17 | 60.5° | 180.0° |
| C21 | C19 | C22 | H18 | 59.5° | 59.9° |
| C21 | C19 | C22 | H19 | 179.5° | 60.0° |
| C18 | N6 | C17 | H20 | 121.7° | 180.0° |
| C18 | N6 | C17 | C | 180.0° | 179.5° |
| N6 | C18 | H9 | H10 | 119.2° | 120.0° |
| C15 | C1 | C | C17 | 0.1° | 0.2° |
| C15 | C1 | C | C2 | 180.0° | 179.7° |
| C15 | C1 | C | N1 | 179.8° | 179.7° |
| C15 | C1 | C2 | N | 179.8° | 179.8° |
| C1 | C15 | C16 | H21 | 179.8° | 180.0° |
| C15 | C1 | C2 | H22 | 0.2° | 0.3° |
| N6 | C17 | C | C1 | 179.5° | 180.0° |
| N6 | C17 | C | N1 | 0.6° | 0.0° |
| C17 | N6 | C18 | H9 | 89.5° | 60.0° |
| C17 | N6 | C18 | H10 | 29.9° | 60.0° |
| C17 | C | C1 | N1 | 179.9° | 180.0° |
| C17 | C | C1 | C2 | 179.9° | 180.0° |
| C17 | C | N1 | C3 | 180.0° | 180.0° |
| C | C17 | N6 | H20 | 58.3° | 0.5° |
| C | C1 | C2 | N | 0.2° | 0.1° |
| C1 | C | N1 | C3 | 0.1° | 0.0° |
| C | C1 | C15 | H8 | 179.9° | 180.0° |
| C | C1 | C2 | H22 | 179.9° | 180.0° |
| C2 | C1 | C | N1 | 0.2° | 0.0° |
| C1 | C2 | N | H22 | 180.0° | 179.9° |
| C1 | C2 | N | C3 | 0.0° | 0.1° |
| C2 | C1 | C15 | H8 | 0.1° | 0.3° |
| C | N1 | C3 | N | 0.0° | 0.0° |
| C | N1 | C3 | N2 | 179.9° | 180.0° |
| C2 | N | C3 | N1 | 0.1° | 0.0° |
| C2 | N | C3 | N2 | 180.0° | 179.9° |
| N1 | C3 | N | N2 | 179.9° | 180.0° |
| N1 | C3 | N2 | C4 | 0.4° | 174.1° |
| N1 | C3 | N2 | H23 | 179.7° | 6.0° |
| N | C3 | N2 | C4 | 179.7° | 5.9° |
| C3 | N | C2 | H22 | 180.0° | 180.0° |
| N | C3 | N2 | H23 | 0.2° | 174.0° |
| C3 | N2 | C4 | C5 | 30.9° | 25.2° |
| C3 | N2 | C4 | H23 | 180.0° | 179.9° |
| C3 | N2 | C4 | C9 | 150.2° | 154.6° |
| C6 | C5 | C4 | H24 | 180.0° | 179.5° |
| C5 | C6 | C7 | H1 | 180.0° | 179.8° |
| C6 | C5 | C4 | N2 | 178.3° | 179.7° |
| C6 | C5 | C4 | C9 | 0.7° | 0.4° |
| C5 | C6 | C7 | C11 | 177.5° | 179.8° |
| C5 | C6 | C7 | C8 | 0.8° | 0.2° |
| C4 | C5 | C6 | C7 | 0.0° | 0.4° |
| C5 | C4 | N2 | C9 | 179.0° | 179.8° |
| C5 | C4 | C9 | C8 | 0.7° | 0.2° |
| C5 | C4 | C9 | O | 179.4° | 179.8° |
| C4 | C5 | C6 | H1 | 180.0° | 179.8° |
| C5 | C4 | N2 | H23 | 149.1° | 154.9° |
| C6 | C7 | C11 | C13 | 32.0° | 0.4° |
| C6 | C7 | C11 | C8 | 178.2° | 180.0° |
| C6 | C7 | C11 | C12 | 147.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.8° | 0.1° |
| C6 | C7 | C8 | H2 | 179.2° | 180.0° |
| C7 | C6 | C5 | H24 | 179.9° | 180.0° |
| N2 | C4 | C9 | C8 | 178.3° | 180.0° |
| N2 | C4 | C9 | O | 1.6° | 0.0° |
| N2 | C4 | C5 | H24 | 1.7° | 0.2° |
| C4 | C9 | C8 | C7 | 0.0° | 0.1° |
| C4 | C9 | C8 | O | 179.9° | 180.0° |
| C4 | C9 | O | C10 | 179.8° | 180.0° |
| C4 | C9 | C8 | H2 | 180.0° | 180.0° |
| C9 | C4 | N2 | H23 | 29.9° | 25.3° |
| C9 | C4 | C5 | H24 | 179.3° | 180.0° |
| C11 | C13 | N4 | H7 | 180.0° | 179.9° |
| C13 | C11 | C7 | C12 | 179.0° | 179.6° |
| C13 | C11 | C7 | C8 | 149.8° | 179.7° |
| C11 | C13 | N4 | C14 | 180.0° | 180.0° |
| C11 | C13 | N4 | N3 | 0.1° | 0.2° |
| C13 | C11 | C12 | N3 | 0.1° | 0.3° |
| C13 | C11 | C12 | H6 | 179.9° | 179.8° |
| N4 | C13 | C11 | C7 | 179.0° | 180.0° |
| C13 | N4 | C14 | N3 | 179.9° | 179.8° |
| N4 | C13 | C11 | C12 | 0.2° | 0.3° |
| C13 | N4 | N3 | C12 | 0.1° | 0.0° |
| C13 | N4 | C14 | H25 | 179.9° | 90.1° |
| C13 | N4 | C14 | H26 | 60.1° | 150.0° |
| C13 | N4 | C14 | H27 | 59.9° | 30.0° |
| C11 | C7 | C8 | C9 | 177.5° | 180.0° |
| C7 | C11 | C12 | N3 | 179.0° | 180.0° |
| C11 | C7 | C6 | H1 | 2.5° | 0.0° |
| C11 | C7 | C8 | H2 | 2.5° | 0.0° |
| C7 | C11 | C12 | H6 | 1.0° | 0.1° |
| C7 | C11 | C13 | H7 | 1.0° | 0.1° |
| C8 | C7 | C11 | C12 | 31.2° | 0.1° |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | O | 179.9° | 180.0° |
| C8 | C7 | C6 | H1 | 179.3° | 180.0° |
| C14 | N4 | N3 | C12 | 180.0° | 179.8° |
| C14 | N4 | C13 | H7 | 0.0° | 0.1° |
| N4 | C14 | H25 | H26 | 120.0° | 120.0° |
| N4 | C14 | H25 | H27 | 120.0° | 120.1° |
| N4 | C14 | H26 | H27 | 120.0° | 120.0° |
| C11 | C12 | N3 | N4 | 0.0° | 0.1° |
| C11 | C12 | N3 | H6 | 180.0° | 180.0° |
| C12 | C11 | C13 | H7 | 179.8° | 179.8° |
| N4 | N3 | C12 | H6 | 179.9° | 179.9° |
| N3 | N4 | C13 | H7 | 179.9° | 179.9° |
| N3 | N4 | C14 | H25 | 0.0° | 90.2° |
| N3 | N4 | C14 | H26 | 120.0° | 29.8° |
| N3 | N4 | C14 | H27 | 120.0° | 149.8° |
| C8 | C9 | O | C10 | 0.1° | 0.0° |
| O | C9 | C8 | H2 | 0.2° | 0.0° |
| C9 | O | C10 | H3 | 180.0° | 180.0° |
| C9 | O | C10 | H4 | 60.0° | 60.0° |
| C9 | O | C10 | H5 | 60.0° | 60.1° |
| O | C10 | H3 | H4 | 120.0° | 120.1° |
| O | C10 | H3 | H5 | 120.0° | 119.9° |
| O | C10 | H4 | H5 | 120.0° | 120.1° |
| H1 | C6 | C5 | H24 | 0.0° | 0.2° |
| H3 | C10 | H4 | H5 | 120.0° | 119.9° |
| H8 | C15 | C16 | H21 | 0.2° | 0.0° |
| H9 | C18 | N6 | H20 | 148.8° | 120.0° |
| H10 | C18 | N6 | H20 | 91.8° | 120.0° |
| H11 | C20 | H12 | H13 | 120.0° | 120.1° |
| H14 | C21 | H15 | H16 | 120.0° | 120.0° |
| H17 | C22 | H18 | H19 | 120.0° | 120.0° |
| H25 | C14 | H26 | H27 | 120.0° | 120.0° |
