5Q3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N32 | C30 | sing | 1.38Å | 1.38Å | |
| N29 | C30 | doub | 1.32Å | 1.33Å | Aromatic |
| N29 | C28 | sing | 1.33Å | 1.33Å | Aromatic |
| C30 | N31 | sing | 1.32Å | 1.34Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| N31 | C26 | doub | 1.33Å | 1.35Å | Aromatic |
| C27 | C26 | sing | 1.40Å | 1.41Å | Aromatic |
| C26 | N25 | sing | 1.39Å | 1.41Å | |
| C19 | C20 | doub | 1.35Å | 1.35Å | |
| C19 | C18 | sing | 1.41Å | 1.42Å | |
| C20 | N21 | sing | 1.36Å | 1.36Å | |
| N25 | C18 | sing | 1.38Å | 1.40Å | |
| C18 | C17 | doub | 1.41Å | 1.44Å | |
| N21 | C23 | sing | 1.35Å | 1.35Å | |
| C17 | C23 | sing | 1.42Å | 1.45Å | |
| C17 | C15 | sing | 1.47Å | 1.49Å | |
| C23 | O24 | doub | 1.22Å | 1.23Å | |
| O16 | C15 | doub | 1.22Å | 1.22Å | |
| C15 | N14 | sing | 1.35Å | 1.36Å | |
| N14 | C11 | sing | 1.40Å | 1.41Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N5 | sing | 1.40Å | 1.41Å | |
| N5 | C6 | sing | 1.47Å | 1.49Å | |
| N5 | C4 | sing | 1.47Å | 1.49Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C7 | N2 | sing | 1.47Å | 1.48Å | |
| N2 | C3 | sing | 1.47Å | 1.48Å | |
| N2 | C1 | sing | 1.47Å | 1.47Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| N14 | H17 | sing | 0.97Å | 1.00Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| N21 | H20 | sing | 0.97Å | 1.00Å | |
| N25 | H21 | sing | 0.97Å | 1.00Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å | |
| C28 | H23 | sing | 1.08Å | 1.08Å | |
| N32 | H24 | sing | 0.97Å | 1.00Å | |
| N32 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N32 | C30 | N29 | 118.4° | 119.2° |
| N32 | C30 | N31 | 119.5° | 119.2° |
| C30 | N32 | H24 | 109.5° | 120.0° |
| C30 | N32 | H25 | 109.5° | 120.0° |
| C30 | N29 | C28 | 120.3° | 120.9° |
| N29 | C30 | N31 | 122.1° | 121.6° |
| N29 | C28 | C27 | 119.5° | 119.3° |
| N29 | C28 | H23 | 120.2° | 120.4° |
| C30 | N31 | C26 | 121.3° | 120.6° |
| C28 | C27 | C26 | 119.3° | 118.5° |
| C28 | C27 | H22 | 120.4° | 120.7° |
| C27 | C28 | H23 | 120.2° | 120.4° |
| N31 | C26 | C27 | 117.4° | 119.1° |
| N31 | C26 | N25 | 124.3° | 120.5° |
| C27 | C26 | N25 | 118.2° | 120.5° |
| C26 | C27 | H22 | 120.3° | 120.8° |
| C26 | N25 | C18 | 129.9° | 120.0° |
| C26 | N25 | H21 | 115.0° | 120.0° |
| C20 | C19 | C18 | 122.0° | 120.0° |
| C19 | C20 | N21 | 119.8° | 121.4° |
| C20 | C19 | H18 | 119.0° | 120.0° |
| C19 | C20 | H19 | 120.1° | 119.3° |
| C19 | C18 | N25 | 120.1° | 120.6° |
| C19 | C18 | C17 | 118.3° | 118.7° |
| C18 | C19 | H18 | 119.0° | 120.0° |
| C20 | N21 | C23 | 123.2° | 121.3° |
| N21 | C20 | H19 | 120.1° | 119.3° |
| C20 | N21 | H20 | 118.4° | 119.3° |
| N25 | C18 | C17 | 121.6° | 120.7° |
| C18 | N25 | H21 | 115.1° | 120.0° |
| C18 | C17 | C23 | 116.7° | 118.7° |
| C18 | C17 | C15 | 122.7° | 120.6° |
| N21 | C23 | C17 | 120.1° | 119.9° |
| N21 | C23 | O24 | 116.4° | 120.0° |
| C23 | N21 | H20 | 118.4° | 119.4° |
| C23 | C17 | C15 | 120.6° | 120.6° |
| C17 | C23 | O24 | 123.5° | 120.0° |
| C17 | C15 | O16 | 120.3° | 120.0° |
| C17 | C15 | N14 | 119.6° | 120.0° |
| O16 | C15 | N14 | 119.9° | 120.0° |
| C15 | N14 | C11 | 130.8° | 120.0° |
| C15 | N14 | H17 | 114.6° | 120.0° |
| N14 | C11 | C12 | 124.8° | 120.0° |
| N14 | C11 | C10 | 116.0° | 120.0° |
| C11 | N14 | H17 | 114.6° | 120.0° |
| C12 | C11 | C10 | 119.2° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C11 | C12 | H9 | 120.1° | 120.0° |
| C11 | C10 | C9 | 121.0° | 119.9° |
| C11 | C10 | H8 | 119.5° | 120.0° |
| C12 | C13 | C8 | 120.9° | 120.0° |
| C13 | C12 | H9 | 120.1° | 120.0° |
| C12 | C13 | H10 | 119.6° | 119.9° |
| C10 | C9 | C8 | 120.3° | 120.0° |
| C10 | C9 | H7 | 119.8° | 119.9° |
| C9 | C10 | H8 | 119.5° | 120.1° |
| C13 | C8 | C9 | 118.7° | 120.0° |
| C13 | C8 | N5 | 122.8° | 120.0° |
| C8 | C13 | H10 | 119.5° | 120.0° |
| C9 | C8 | N5 | 118.5° | 120.0° |
| C8 | C9 | H7 | 119.8° | 120.0° |
| C8 | N5 | C6 | 115.7° | 111.0° |
| C8 | N5 | C4 | 110.7° | 111.0° |
| C6 | N5 | C4 | 115.7° | 110.9° |
| N5 | C6 | C7 | 111.7° | 109.4° |
| N5 | C6 | H3 | 108.9° | 109.5° |
| N5 | C6 | H4 | 108.9° | 109.5° |
| N5 | C4 | C3 | 111.3° | 109.4° |
| N5 | C4 | H1 | 109.0° | 109.5° |
| N5 | C4 | H2 | 109.0° | 109.5° |
| C6 | C7 | N2 | 110.5° | 109.3° |
| C7 | C6 | H3 | 108.9° | 109.5° |
| C7 | C6 | H4 | 108.9° | 109.5° |
| C6 | C7 | H5 | 109.2° | 109.5° |
| C6 | C7 | H6 | 109.2° | 109.5° |
| C4 | C3 | N2 | 108.1° | 109.4° |
| C3 | C4 | H1 | 109.0° | 109.5° |
| C3 | C4 | H2 | 109.0° | 109.5° |
| C4 | C3 | H12 | 109.8° | 109.5° |
| C4 | C3 | H13 | 109.8° | 109.5° |
| C7 | N2 | C3 | 113.4° | 110.9° |
| C7 | N2 | C1 | 112.3° | 111.0° |
| N2 | C7 | H5 | 109.2° | 109.5° |
| N2 | C7 | H6 | 109.2° | 109.5° |
| C3 | N2 | C1 | 110.4° | 111.0° |
| N2 | C3 | H12 | 109.8° | 109.5° |
| N2 | C3 | H13 | 109.8° | 109.5° |
| N2 | C1 | H14 | 109.5° | 109.5° |
| N2 | C1 | H15 | 109.5° | 109.5° |
| N2 | C1 | H16 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H5 | C7 | H6 | 109.4° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.4° | 109.5° |
| H24 | N32 | H25 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N32 | C30 | N29 | N31 | 179.2° | 179.7° |
| N32 | C30 | N29 | C28 | 179.6° | 180.0° |
| N32 | C30 | N31 | C26 | 178.9° | 179.7° |
| C30 | N32 | H24 | H25 | 120.0° | 180.0° |
| C30 | N29 | C28 | C27 | 0.2° | 0.0° |
| N29 | C30 | N31 | C26 | 0.3° | 0.6° |
| C30 | N29 | C28 | H23 | 179.9° | 179.9° |
| N29 | C30 | N32 | H24 | 0.0° | 0.0° |
| N29 | C30 | N32 | H25 | 120.0° | 180.0° |
| C28 | N29 | C30 | N31 | 0.4° | 0.3° |
| N29 | C28 | C27 | H23 | 180.0° | 179.9° |
| N29 | C28 | C27 | C26 | 0.7° | 0.0° |
| N29 | C28 | C27 | H22 | 179.3° | 180.0° |
| C30 | N31 | C26 | C27 | 1.2° | 0.5° |
| C30 | N31 | C26 | N25 | 179.4° | 179.7° |
| N31 | C30 | N32 | H24 | 179.2° | 179.7° |
| N31 | C30 | N32 | H25 | 59.2° | 0.3° |
| C28 | C27 | C26 | N31 | 1.4° | 0.2° |
| C28 | C27 | C26 | H22 | 180.0° | 180.0° |
| C28 | C27 | C26 | N25 | 179.7° | 180.0° |
| N31 | C26 | C27 | N25 | 178.3° | 179.8° |
| N31 | C26 | N25 | C18 | 8.4° | 173.4° |
| N31 | C26 | N25 | H21 | 171.6° | 6.6° |
| N31 | C26 | C27 | H22 | 178.6° | 179.8° |
| C27 | C26 | N25 | C18 | 173.4° | 6.3° |
| C27 | C26 | N25 | H21 | 6.6° | 173.6° |
| C26 | C27 | C28 | H23 | 179.3° | 180.0° |
| C26 | N25 | C18 | C19 | 1.7° | 58.3° |
| C26 | N25 | C18 | H21 | 180.0° | 180.0° |
| C26 | N25 | C18 | C17 | 178.6° | 121.8° |
| N25 | C26 | C27 | H22 | 0.3° | 0.0° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C19 | C20 | N21 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | N25 | 179.5° | 180.0° |
| C20 | C19 | C18 | C17 | 0.8° | 0.1° |
| C19 | C20 | N21 | C23 | 0.4° | 0.1° |
| C19 | C20 | N21 | H20 | 179.6° | 179.9° |
| C18 | C19 | C20 | N21 | 0.7° | 0.1° |
| C19 | C18 | N25 | C17 | 179.7° | 179.9° |
| C19 | C18 | C17 | C23 | 0.6° | 0.1° |
| C19 | C18 | C17 | C15 | 178.0° | 179.7° |
| C18 | C19 | C20 | H19 | 179.3° | 180.0° |
| C19 | C18 | N25 | H21 | 178.4° | 121.7° |
| C20 | N21 | C23 | H20 | 180.0° | 180.0° |
| C20 | N21 | C23 | C17 | 0.2° | 0.1° |
| C20 | N21 | C23 | O24 | 179.5° | 179.7° |
| N21 | C20 | C19 | H18 | 179.3° | 180.0° |
| N25 | C18 | C17 | C23 | 179.7° | 180.0° |
| N25 | C18 | C17 | C15 | 2.3° | 0.4° |
| N25 | C18 | C19 | H18 | 0.5° | 0.1° |
| C18 | C17 | C23 | N21 | 0.3° | 0.1° |
| C18 | C17 | C23 | C15 | 177.5° | 179.7° |
| C18 | C17 | C23 | O24 | 179.6° | 179.7° |
| C18 | C17 | C15 | O16 | 13.3° | 21.5° |
| C18 | C17 | C15 | N14 | 171.0° | 158.5° |
| C17 | C18 | C19 | H18 | 179.2° | 180.0° |
| C17 | C18 | N25 | H21 | 1.4° | 58.2° |
| N21 | C23 | C17 | O24 | 179.3° | 179.8° |
| N21 | C23 | C17 | C15 | 177.7° | 179.7° |
| C23 | N21 | C20 | H19 | 179.6° | 180.0° |
| C23 | C17 | C15 | O16 | 164.0° | 158.8° |
| C23 | C17 | C15 | N14 | 11.7° | 21.2° |
| C17 | C23 | N21 | H20 | 179.8° | 179.9° |
| C15 | C17 | C23 | O24 | 3.0° | 0.0° |
| C17 | C15 | O16 | N14 | 175.7° | 180.0° |
| C17 | C15 | N14 | C11 | 175.2° | 173.9° |
| C17 | C15 | N14 | H17 | 4.8° | 6.0° |
| O24 | C23 | N21 | H20 | 0.5° | 0.3° |
| O16 | C15 | N14 | C11 | 0.5° | 6.1° |
| O16 | C15 | N14 | H17 | 179.5° | 174.0° |
| C15 | N14 | C11 | H17 | 180.0° | 179.9° |
| C15 | N14 | C11 | C12 | 20.8° | 147.6° |
| C15 | N14 | C11 | C10 | 158.2° | 32.1° |
| N14 | C11 | C12 | C10 | 179.0° | 179.7° |
| N14 | C11 | C12 | C13 | 178.2° | 179.7° |
| N14 | C11 | C10 | C9 | 179.7° | 179.7° |
| N14 | C11 | C10 | H8 | 0.3° | 0.3° |
| N14 | C11 | C12 | H9 | 1.7° | 0.3° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.6° | 0.0° |
| C11 | C12 | C13 | C8 | 2.2° | 0.0° |
| C12 | C11 | C10 | H8 | 179.4° | 179.9° |
| C11 | C12 | C13 | H10 | 177.8° | 179.9° |
| C12 | C11 | N14 | H17 | 159.2° | 32.3° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C11 | C10 | C9 | H7 | 179.5° | 179.9° |
| C10 | C11 | C12 | H9 | 179.3° | 180.0° |
| C10 | C11 | N14 | H17 | 21.8° | 148.0° |
| C12 | C13 | C8 | H10 | 180.0° | 179.9° |
| C12 | C13 | C8 | C9 | 2.3° | 0.0° |
| C12 | C13 | C8 | N5 | 179.8° | 180.0° |
| C10 | C9 | C8 | C13 | 0.9° | 0.0° |
| C10 | C9 | C8 | H7 | 180.0° | 179.9° |
| C10 | C9 | C8 | N5 | 178.6° | 179.9° |
| C13 | C8 | C9 | N5 | 177.6° | 180.0° |
| C13 | C8 | N5 | C6 | 32.6° | 0.1° |
| C13 | C8 | N5 | C4 | 101.4° | 123.9° |
| C13 | C8 | C9 | H7 | 179.1° | 179.9° |
| C8 | C13 | C12 | H9 | 177.8° | 180.0° |
| C9 | C8 | N5 | C6 | 149.9° | 180.0° |
| C9 | C8 | N5 | C4 | 76.1° | 56.2° |
| C8 | C9 | C10 | H8 | 179.5° | 179.9° |
| C9 | C8 | C13 | H10 | 177.8° | 179.9° |
| C8 | N5 | C6 | C4 | 131.7° | 123.9° |
| C8 | N5 | C6 | C7 | 178.5° | 176.8° |
| C8 | N5 | C4 | C3 | 175.2° | 176.8° |
| C8 | N5 | C4 | H1 | 54.9° | 63.3° |
| C8 | N5 | C4 | H2 | 64.5° | 56.8° |
| C8 | N5 | C6 | H3 | 58.1° | 56.8° |
| C8 | N5 | C6 | H4 | 61.2° | 63.2° |
| N5 | C8 | C9 | H7 | 1.4° | 0.0° |
| N5 | C8 | C13 | H10 | 0.2° | 0.1° |
| N5 | C6 | C7 | H3 | 120.3° | 120.0° |
| N5 | C6 | C7 | H4 | 120.3° | 120.0° |
| C6 | N5 | C4 | C3 | 50.7° | 59.3° |
| N5 | C6 | C7 | N2 | 48.4° | 58.4° |
| C6 | N5 | C4 | H1 | 171.0° | 60.6° |
| C6 | N5 | C4 | H2 | 69.5° | 179.3° |
| N5 | C6 | H3 | H4 | 119.0° | 120.1° |
| N5 | C6 | C7 | H5 | 168.6° | 178.4° |
| N5 | C6 | C7 | H6 | 71.8° | 61.6° |
| C4 | N5 | C6 | C7 | 46.7° | 59.3° |
| N5 | C4 | C3 | H1 | 120.3° | 120.0° |
| N5 | C4 | C3 | H2 | 120.3° | 120.0° |
| N5 | C4 | C3 | N2 | 55.4° | 58.4° |
| N5 | C4 | H1 | H2 | 119.2° | 120.1° |
| C4 | N5 | C6 | H3 | 73.6° | 179.3° |
| C4 | N5 | C6 | H4 | 167.1° | 60.7° |
| N5 | C4 | C3 | H12 | 64.3° | 61.5° |
| N5 | C4 | C3 | H13 | 175.2° | 178.4° |
| C6 | C7 | N2 | H5 | 120.2° | 119.9° |
| C6 | C7 | N2 | H6 | 120.2° | 120.0° |
| C6 | C7 | N2 | C3 | 58.3° | 59.3° |
| C6 | C7 | N2 | C1 | 175.7° | 176.8° |
| C7 | C6 | H3 | H4 | 119.0° | 120.0° |
| C6 | C7 | H5 | H6 | 119.5° | 120.1° |
| C4 | C3 | N2 | C7 | 61.3° | 59.4° |
| C4 | C3 | N2 | H12 | 119.8° | 120.0° |
| C4 | C3 | N2 | H13 | 119.8° | 120.0° |
| C4 | C3 | N2 | C1 | 171.7° | 176.8° |
| C3 | C4 | H1 | H2 | 119.1° | 120.1° |
| C4 | C3 | H12 | H13 | 120.7° | 120.1° |
| C7 | N2 | C3 | C1 | 127.0° | 123.8° |
| N2 | C7 | C6 | H3 | 71.9° | 178.4° |
| N2 | C7 | C6 | H4 | 168.7° | 61.6° |
| N2 | C7 | H5 | H6 | 119.5° | 120.1° |
| C7 | N2 | C3 | H12 | 58.5° | 60.6° |
| C7 | N2 | C3 | H13 | 179.0° | 179.3° |
| C7 | N2 | C1 | H14 | 180.0° | 59.9° |
| C7 | N2 | C1 | H15 | 60.0° | 179.9° |
| C7 | N2 | C1 | H16 | 60.0° | 60.0° |
| N2 | C3 | C4 | H1 | 175.7° | 61.6° |
| N2 | C3 | C4 | H2 | 64.9° | 178.4° |
| C3 | N2 | C7 | H5 | 178.4° | 179.3° |
| C3 | N2 | C7 | H6 | 61.9° | 60.7° |
| N2 | C3 | H12 | H13 | 120.6° | 120.1° |
| C3 | N2 | C1 | H14 | 52.4° | 63.8° |
| C3 | N2 | C1 | H15 | 172.4° | 56.2° |
| C3 | N2 | C1 | H16 | 67.6° | 176.2° |
| C1 | N2 | C7 | H5 | 55.6° | 56.9° |
| C1 | N2 | C7 | H6 | 64.1° | 63.2° |
| C1 | N2 | C3 | H12 | 68.5° | 63.2° |
| C1 | N2 | C3 | H13 | 52.0° | 56.8° |
| N2 | C1 | H14 | H15 | 120.0° | 120.0° |
| N2 | C1 | H14 | H16 | 120.0° | 120.0° |
| N2 | C1 | H15 | H16 | 120.0° | 120.0° |
| H1 | C4 | C3 | H12 | 55.9° | 178.5° |
| H1 | C4 | C3 | H13 | 64.5° | 58.4° |
| H2 | C4 | C3 | H12 | 175.4° | 58.4° |
| H2 | C4 | C3 | H13 | 54.9° | 61.6° |
| H3 | C6 | C7 | H5 | 48.2° | 61.7° |
| H3 | C6 | C7 | H6 | 167.9° | 58.4° |
| H4 | C6 | C7 | H5 | 71.1° | 58.3° |
| H4 | C6 | C7 | H6 | 48.5° | 178.4° |
| H7 | C9 | C10 | H8 | 0.5° | 0.0° |
| H9 | C12 | C13 | H10 | 2.1° | 0.1° |
| H14 | C1 | H15 | H16 | 120.0° | 120.0° |
| H18 | C19 | C20 | H19 | 0.7° | 0.0° |
| H19 | C20 | N21 | H20 | 0.4° | 0.0° |
| H22 | C27 | C28 | H23 | 0.7° | 0.0° |
