KGX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C21 | sing | 1.38Å | 1.34Å | |
| N6 | C18 | sing | 1.35Å | 1.39Å | Aromatic |
| N6 | C17 | doub | 1.30Å | 1.31Å | Aromatic |
| C21 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | N8 | sing | 1.33Å | 1.35Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | N5 | sing | 1.36Å | 1.37Å | Aromatic |
| C15 | O6 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.55Å | 1.54Å | |
| C15 | C14 | sing | 1.54Å | 1.53Å | |
| N8 | C20 | doub | 1.32Å | 1.33Å | Aromatic |
| O5 | C16 | sing | 1.43Å | 1.41Å | |
| C19 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C19 | N7 | doub | 1.33Å | 1.34Å | Aromatic |
| N5 | C14 | sing | 1.46Å | 1.44Å | |
| C16 | C13 | sing | 1.55Å | 1.52Å | |
| C20 | N7 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | O4 | sing | 1.44Å | 1.42Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| O4 | C13 | sing | 1.44Å | 1.44Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C12 | N4 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.35Å | 1.36Å | |
| N13 | C27 | sing | 1.38Å | 1.34Å | |
| C27 | N12 | doub | 1.33Å | 1.35Å | Aromatic |
| C27 | C24 | sing | 1.41Å | 1.41Å | Aromatic |
| N4 | C22 | sing | 1.47Å | 1.46Å | |
| N4 | C11 | sing | 1.47Å | 1.47Å | |
| N12 | C26 | sing | 1.32Å | 1.33Å | Aromatic |
| N10 | C24 | sing | 1.35Å | 1.39Å | Aromatic |
| N10 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C24 | C25 | doub | 1.41Å | 1.38Å | Aromatic |
| C2 | N2 | sing | 1.35Å | 1.35Å | |
| C2 | O | doub | 1.22Å | 1.23Å | |
| O8 | C23 | doub | 1.21Å | 1.31Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| N2 | C3 | sing | 1.46Å | 1.45Å | |
| C23 | O7 | sing | 1.34Å | 1.22Å | |
| C8 | C9 | sing | 1.43Å | 1.42Å | |
| C8 | N3 | sing | 1.37Å | 1.39Å | Aromatic |
| C26 | N11 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C9 | trip | 1.17Å | 1.19Å | |
| C10 | C11 | sing | 1.47Å | 1.47Å | |
| C25 | N11 | sing | 1.33Å | 1.34Å | Aromatic |
| C25 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| O1 | C5 | sing | 1.45Å | 1.42Å | |
| O1 | C4 | sing | 1.44Å | 1.46Å | |
| N3 | C5 | sing | 1.46Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C4 | C7 | sing | 1.54Å | 1.53Å | |
| C6 | C7 | sing | 1.55Å | 1.52Å | |
| C6 | O3 | sing | 1.43Å | 1.42Å | |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | H6 | sing | 0.97Å | 0.95Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| N | H14 | sing | 1.01Å | 1.00Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.08Å | 1.08Å | |
| C20 | H28 | sing | 1.08Å | 1.08Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.08Å | 1.08Å | |
| N13 | H32 | sing | 0.97Å | 1.00Å | |
| N13 | H33 | sing | 0.97Å | 1.00Å | |
| N9 | H34 | sing | 0.97Å | 1.00Å | |
| N9 | H35 | sing | 0.97Å | 1.00Å | |
| O2 | H36 | sing | 0.97Å | 0.95Å | |
| O6 | H37 | sing | 0.97Å | 0.95Å | |
| O7 | H38 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N9 | C21 | C18 | 124.1° | 120.8° |
| N9 | C21 | N8 | 118.4° | 120.7° |
| C21 | N9 | H34 | 109.5° | 120.0° |
| C21 | N9 | H35 | 109.5° | 120.0° |
| C18 | N6 | C17 | 103.6° | 109.5° |
| N6 | C18 | C21 | 132.6° | 134.7° |
| N6 | C18 | C19 | 110.7° | 107.1° |
| N6 | C17 | N5 | 113.9° | 110.0° |
| N6 | C17 | H27 | 123.0° | 125.0° |
| C18 | C21 | N8 | 117.5° | 118.4° |
| C21 | C18 | C19 | 116.7° | 118.2° |
| C21 | N8 | C20 | 119.0° | 121.2° |
| C18 | C19 | N5 | 105.9° | 106.0° |
| C18 | C19 | N7 | 126.8° | 119.1° |
| C17 | N5 | C19 | 105.8° | 107.4° |
| C17 | N5 | C14 | 129.1° | 126.3° |
| N5 | C17 | H27 | 123.0° | 125.0° |
| O6 | C15 | C16 | 112.4° | 110.5° |
| O6 | C15 | C14 | 107.8° | 110.5° |
| O6 | C15 | H25 | 112.3° | 110.5° |
| C15 | O6 | H37 | 109.5° | 114.0° |
| C16 | C15 | C14 | 102.8° | 104.1° |
| C15 | C16 | O5 | 109.9° | 110.5° |
| C15 | C16 | C13 | 102.2° | 104.1° |
| C16 | C15 | H25 | 110.6° | 110.5° |
| C15 | C16 | H26 | 110.6° | 110.6° |
| C15 | C14 | N5 | 114.8° | 110.5° |
| C15 | C14 | O4 | 108.3° | 104.8° |
| C15 | C14 | H24 | 107.2° | 110.4° |
| C14 | C15 | H25 | 110.6° | 110.7° |
| N8 | C20 | N7 | 129.0° | 122.5° |
| N8 | C20 | H28 | 115.5° | 118.8° |
| O5 | C16 | C13 | 110.3° | 110.5° |
| C16 | O5 | H6 | 109.5° | 114.0° |
| O5 | C16 | H26 | 112.5° | 110.4° |
| N5 | C19 | N7 | 127.3° | 134.9° |
| C19 | N5 | C14 | 124.9° | 126.3° |
| C19 | N7 | C20 | 110.9° | 120.6° |
| N5 | C14 | O4 | 109.5° | 110.4° |
| N5 | C14 | H24 | 108.3° | 110.3° |
| C16 | C13 | O4 | 103.4° | 104.8° |
| C16 | C13 | C12 | 113.6° | 110.3° |
| C16 | C13 | H23 | 109.6° | 110.4° |
| C13 | C16 | H26 | 110.8° | 110.6° |
| N7 | C20 | H28 | 115.6° | 118.7° |
| C14 | O4 | C13 | 105.9° | 105.3° |
| O4 | C14 | H24 | 108.6° | 110.4° |
| N | C | C1 | 111.3° | 109.5° |
| C | N | H14 | 109.5° | 111.0° |
| C | N | H15 | 109.5° | 111.0° |
| N | C | H17 | 109.0° | 109.4° |
| N | C | H18 | 109.0° | 109.4° |
| O4 | C13 | C12 | 109.5° | 110.4° |
| O4 | C13 | H23 | 110.8° | 110.4° |
| C13 | C12 | N4 | 109.4° | 109.4° |
| C13 | C12 | H21 | 109.5° | 109.4° |
| C13 | C12 | H22 | 109.5° | 109.6° |
| C12 | C13 | H23 | 109.8° | 110.3° |
| C | C1 | N1 | 109.9° | 109.5° |
| C | C1 | H4 | 109.3° | 109.5° |
| C | C1 | H5 | 109.3° | 109.5° |
| C1 | C | H17 | 109.0° | 109.5° |
| C1 | C | H18 | 109.0° | 109.5° |
| C1 | N1 | C2 | 122.7° | 120.0° |
| C1 | N1 | H1 | 118.6° | 120.0° |
| N1 | C1 | H4 | 109.4° | 109.4° |
| N1 | C1 | H5 | 109.4° | 109.5° |
| C12 | N4 | C22 | 113.1° | 111.0° |
| C12 | N4 | C11 | 114.9° | 110.9° |
| N4 | C12 | H21 | 109.5° | 109.4° |
| N4 | C12 | H22 | 109.5° | 109.5° |
| N1 | C2 | N2 | 114.8° | 120.0° |
| N1 | C2 | O | 122.9° | 120.0° |
| C2 | N1 | H1 | 118.7° | 120.0° |
| N13 | C27 | N12 | 118.5° | 120.8° |
| N13 | C27 | C24 | 123.9° | 120.8° |
| C27 | N13 | H32 | 109.5° | 120.0° |
| C27 | N13 | H33 | 109.5° | 120.0° |
| N12 | C27 | C24 | 117.5° | 118.4° |
| C27 | N12 | C26 | 119.0° | 121.2° |
| C27 | C24 | N10 | 131.9° | 134.4° |
| C27 | C24 | C25 | 116.9° | 118.1° |
| C22 | N4 | C11 | 112.1° | 111.0° |
| N4 | C22 | C23 | 117.4° | 109.5° |
| N4 | C22 | H29 | 107.4° | 109.5° |
| N4 | C22 | H30 | 107.5° | 109.4° |
| N4 | C11 | C10 | 114.3° | 109.4° |
| N4 | C11 | H19 | 108.3° | 109.5° |
| N4 | C11 | H20 | 108.3° | 109.5° |
| N12 | C26 | N11 | 128.9° | 122.5° |
| N12 | C26 | H31 | 115.6° | 118.7° |
| C24 | N10 | C8 | 103.9° | 109.4° |
| N10 | C24 | C25 | 111.2° | 107.4° |
| N10 | C8 | C9 | 124.5° | 125.2° |
| N10 | C8 | N3 | 113.1° | 109.6° |
| C24 | C25 | N11 | 126.7° | 119.1° |
| C24 | C25 | N3 | 105.8° | 106.2° |
| N2 | C2 | O | 122.2° | 120.0° |
| C2 | N2 | C3 | 122.0° | 120.0° |
| C2 | N2 | H3 | 119.0° | 120.0° |
| O8 | C23 | C22 | 116.0° | 120.0° |
| O8 | C23 | O7 | 122.5° | 120.0° |
| C22 | C23 | O7 | 121.5° | 120.0° |
| C23 | C22 | H29 | 107.5° | 109.5° |
| C23 | C22 | H30 | 107.4° | 109.5° |
| N2 | C3 | C4 | 115.2° | 109.5° |
| C3 | N2 | H3 | 119.0° | 120.0° |
| N2 | C3 | H10 | 108.0° | 109.5° |
| N2 | C3 | H11 | 108.0° | 109.5° |
| C23 | O7 | H38 | 109.5° | 117.0° |
| C9 | C8 | N3 | 122.5° | 125.2° |
| C8 | C9 | C10 | 171.2° | 179.9° |
| C8 | N3 | C25 | 106.1° | 107.3° |
| C8 | N3 | C5 | 129.7° | 126.4° |
| C26 | N11 | C25 | 111.0° | 120.7° |
| N11 | C26 | H31 | 115.6° | 118.8° |
| C9 | C10 | C11 | 172.7° | 179.9° |
| C10 | C11 | H19 | 108.2° | 109.4° |
| C10 | C11 | H20 | 108.2° | 109.4° |
| N11 | C25 | N3 | 127.5° | 134.7° |
| C25 | N3 | C5 | 124.3° | 126.3° |
| C5 | O1 | C4 | 108.0° | 105.3° |
| O1 | C5 | N3 | 110.3° | 110.4° |
| O1 | C5 | C6 | 105.2° | 104.8° |
| O1 | C5 | H7 | 108.7° | 110.4° |
| O1 | C4 | C3 | 108.9° | 110.3° |
| O1 | C4 | C7 | 105.5° | 104.8° |
| O1 | C4 | H9 | 110.7° | 110.4° |
| N3 | C5 | C6 | 116.7° | 110.5° |
| N3 | C5 | H7 | 108.3° | 110.4° |
| C3 | C4 | C7 | 112.2° | 110.5° |
| C3 | C4 | H9 | 109.8° | 110.4° |
| C4 | C3 | H10 | 108.0° | 109.5° |
| C4 | C3 | H11 | 108.0° | 109.4° |
| C5 | C6 | C7 | 98.4° | 104.0° |
| C5 | C6 | O3 | 113.1° | 110.5° |
| C6 | C5 | H7 | 107.4° | 110.3° |
| C5 | C6 | H8 | 110.1° | 110.5° |
| C4 | C7 | C6 | 101.4° | 104.2° |
| C4 | C7 | O2 | 113.8° | 110.5° |
| C4 | C7 | H2 | 109.1° | 110.5° |
| C7 | C4 | H9 | 109.7° | 110.3° |
| C7 | C6 | O3 | 112.7° | 110.5° |
| C6 | C7 | O2 | 112.4° | 110.5° |
| C6 | C7 | H2 | 109.2° | 110.5° |
| C7 | C6 | H8 | 110.2° | 110.5° |
| O3 | C6 | H8 | 111.7° | 110.6° |
| C6 | O3 | H12 | 109.5° | 114.0° |
| O2 | C7 | H2 | 110.6° | 110.4° |
| C7 | O2 | H36 | 109.5° | 114.0° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.5° |
| H14 | N | H15 | 109.5° | 111.0° |
| H17 | C | H18 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| H21 | C12 | H22 | 109.5° | 109.5° |
| H29 | C22 | H30 | 109.5° | 109.5° |
| H32 | N13 | H33 | 109.4° | 120.0° |
| H34 | N9 | H35 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C21 | C18 | N6 | 3.5° | 0.6° |
| N9 | C21 | C18 | N8 | 178.7° | 179.9° |
| N9 | C21 | C18 | C19 | 177.8° | 180.0° |
| N9 | C21 | N8 | C20 | 177.0° | 179.9° |
| C21 | N9 | H34 | H35 | 120.1° | 179.9° |
| N6 | C18 | C21 | C19 | 178.7° | 179.4° |
| N6 | C18 | C21 | N8 | 177.8° | 179.5° |
| C18 | N6 | C17 | N5 | 0.2° | 0.0° |
| N6 | C18 | C19 | N5 | 0.9° | 0.4° |
| N6 | C18 | C19 | N7 | 179.4° | 179.6° |
| C18 | N6 | C17 | H27 | 179.8° | 179.7° |
| C17 | N6 | C18 | C21 | 178.3° | 179.7° |
| C17 | N6 | C18 | C19 | 0.4° | 0.3° |
| N6 | C17 | N5 | H27 | 180.0° | 179.7° |
| N6 | C17 | N5 | C19 | 0.8° | 0.2° |
| N6 | C17 | N5 | C14 | 174.7° | 179.8° |
| C18 | C21 | N8 | C20 | 1.8° | 0.1° |
| C21 | C18 | C19 | N5 | 178.1° | 180.0° |
| C21 | C18 | C19 | N7 | 0.4° | 0.1° |
| C18 | C21 | N9 | H34 | 178.7° | 0.1° |
| C18 | C21 | N9 | H35 | 58.7° | 180.0° |
| N8 | C21 | C18 | C19 | 0.9° | 0.1° |
| C21 | N8 | C20 | N7 | 1.6° | 0.0° |
| C21 | N8 | C20 | H28 | 178.5° | 179.9° |
| N8 | C21 | N9 | H34 | 0.0° | 180.0° |
| N8 | C21 | N9 | H35 | 120.0° | 0.1° |
| C18 | C19 | N5 | C17 | 0.9° | 0.4° |
| C18 | C19 | N5 | N7 | 178.5° | 179.9° |
| C18 | C19 | N5 | C14 | 174.8° | 179.6° |
| C18 | C19 | N7 | C20 | 0.8° | 0.0° |
| C17 | N5 | C14 | C15 | 59.4° | 91.9° |
| C17 | N5 | C19 | C14 | 175.7° | 180.0° |
| C17 | N5 | C19 | N7 | 179.5° | 179.7° |
| C17 | N5 | C14 | O4 | 62.7° | 23.6° |
| C17 | N5 | C14 | H24 | 179.2° | 145.8° |
| O6 | C15 | C16 | C14 | 115.6° | 118.6° |
| O6 | C15 | C16 | H25 | 126.3° | 122.6° |
| O6 | C15 | C14 | H25 | 123.1° | 122.7° |
| O6 | C15 | C16 | O5 | 25.6° | 0.0° |
| O6 | C15 | C14 | N5 | 119.1° | 98.5° |
| O6 | C15 | C16 | C13 | 91.5° | 118.6° |
| O6 | C15 | C14 | O4 | 118.2° | 142.6° |
| O6 | C15 | C14 | H24 | 1.2° | 23.8° |
| O6 | C15 | C16 | H26 | 150.5° | 122.6° |
| C16 | C15 | C14 | H25 | 118.1° | 118.7° |
| C15 | C16 | O5 | C13 | 112.0° | 114.6° |
| C15 | C16 | O5 | H26 | 123.8° | 122.6° |
| C16 | C15 | C14 | N5 | 122.0° | 142.8° |
| C15 | C16 | C13 | H26 | 117.9° | 118.8° |
| C16 | C15 | C14 | O4 | 0.7° | 24.0° |
| C15 | C16 | C13 | O4 | 39.8° | 24.0° |
| C15 | C16 | C13 | C12 | 158.4° | 142.9° |
| C15 | C16 | O5 | H6 | 180.0° | 61.4° |
| C15 | C16 | C13 | H23 | 78.4° | 94.9° |
| C16 | C15 | C14 | H24 | 117.6° | 94.9° |
| C16 | C15 | O6 | H37 | 180.0° | 61.5° |
| C14 | C15 | C16 | O5 | 141.2° | 118.6° |
| C15 | C14 | N5 | C19 | 115.3° | 88.1° |
| C15 | C14 | N5 | O4 | 122.1° | 115.4° |
| C15 | C14 | N5 | H24 | 119.7° | 122.3° |
| C14 | C15 | C16 | C13 | 24.1° | 0.0° |
| C15 | C14 | O4 | H24 | 116.1° | 118.8° |
| C15 | C14 | O4 | C13 | 24.9° | 40.5° |
| C14 | C15 | C16 | H26 | 93.9° | 118.8° |
| C14 | C15 | O6 | H37 | 67.4° | 176.1° |
| N8 | C20 | N7 | C19 | 0.2° | 0.0° |
| N8 | C20 | N7 | H28 | 180.0° | 179.9° |
| O5 | C16 | C13 | H26 | 125.2° | 122.6° |
| O5 | C16 | C13 | O4 | 156.6° | 142.6° |
| O5 | C16 | C13 | C12 | 84.8° | 98.5° |
| O5 | C16 | C13 | H23 | 38.5° | 23.7° |
| O5 | C16 | C15 | H25 | 100.7° | 122.5° |
| N5 | C19 | N7 | C20 | 177.4° | 179.9° |
| C19 | N5 | C14 | O4 | 122.6° | 156.5° |
| C19 | N5 | C14 | H24 | 4.4° | 34.2° |
| C19 | N5 | C17 | H27 | 179.3° | 180.0° |
| N7 | C19 | N5 | C14 | 3.7° | 0.3° |
| C19 | N7 | C20 | H28 | 179.8° | 180.0° |
| N5 | C14 | O4 | H24 | 118.0° | 122.2° |
| N5 | C14 | O4 | C13 | 150.8° | 159.5° |
| N5 | C14 | C15 | H25 | 3.9° | 24.2° |
| C14 | N5 | C17 | H27 | 5.2° | 0.0° |
| C16 | C13 | O4 | C14 | 40.6° | 40.5° |
| C16 | C13 | O4 | C12 | 121.4° | 118.8° |
| C16 | C13 | O4 | H23 | 117.3° | 118.9° |
| C16 | C13 | C12 | H23 | 123.1° | 122.3° |
| C16 | C13 | C12 | N4 | 177.0° | 175.0° |
| C13 | C16 | O5 | H6 | 68.0° | 176.1° |
| C16 | C13 | C12 | H21 | 62.9° | 55.1° |
| C16 | C13 | C12 | H22 | 57.0° | 65.0° |
| C13 | C16 | C15 | H25 | 142.2° | 118.8° |
| C14 | O4 | C13 | C12 | 161.9° | 159.3° |
| C14 | O4 | C13 | H23 | 76.8° | 78.4° |
| O4 | C14 | C15 | H25 | 118.7° | 94.7° |
| N | C | C1 | H17 | 120.3° | 120.0° |
| N | C | C1 | H18 | 120.3° | 120.0° |
| N | C | C1 | N1 | 155.2° | 180.0° |
| N | C | C1 | H4 | 84.7° | 60.0° |
| N | C | C1 | H5 | 35.1° | 60.0° |
| C | N | H14 | H15 | 120.0° | 124.0° |
| N | C | H17 | H18 | 119.2° | 119.9° |
| O4 | C13 | C12 | H23 | 121.9° | 122.3° |
| O4 | C13 | C12 | N4 | 62.1° | 59.6° |
| O4 | C13 | C12 | H21 | 177.9° | 60.3° |
| O4 | C13 | C12 | H22 | 57.9° | 179.7° |
| C13 | O4 | C14 | H24 | 91.2° | 78.3° |
| O4 | C13 | C16 | H26 | 78.1° | 94.8° |
| C13 | C12 | N4 | H21 | 120.0° | 119.9° |
| C13 | C12 | N4 | H22 | 120.0° | 120.1° |
| C13 | C12 | N4 | C22 | 143.6° | 163.4° |
| C13 | C12 | N4 | C11 | 86.0° | 72.6° |
| C13 | C12 | H21 | H22 | 120.0° | 120.1° |
| C12 | C13 | C16 | H26 | 40.5° | 24.1° |
| C | C1 | N1 | H4 | 120.1° | 120.0° |
| C | C1 | N1 | H5 | 120.1° | 120.0° |
| C | C1 | N1 | C2 | 106.4° | 180.0° |
| C | C1 | N1 | H1 | 73.6° | 0.3° |
| C | C1 | H4 | H5 | 119.8° | 120.0° |
| C1 | C | N | H14 | 180.0° | 56.0° |
| C1 | C | N | H15 | 60.0° | 180.0° |
| C1 | C | H17 | H18 | 119.1° | 120.1° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N1 | C2 | N2 | 170.9° | 179.7° |
| C1 | N1 | C2 | O | 11.0° | 0.2° |
| N1 | C1 | H4 | H5 | 119.8° | 120.0° |
| N1 | C1 | C | H17 | 34.9° | 60.1° |
| N1 | C1 | C | H18 | 84.6° | 60.0° |
| C12 | N4 | C22 | C11 | 131.8° | 123.9° |
| C12 | N4 | C22 | C23 | 75.8° | 73.1° |
| C12 | N4 | C11 | C10 | 76.6° | 170.0° |
| C12 | N4 | C11 | H19 | 44.2° | 50.1° |
| C12 | N4 | C11 | H20 | 162.7° | 70.0° |
| N4 | C12 | H21 | H22 | 120.0° | 120.0° |
| N4 | C12 | C13 | H23 | 59.8° | 62.7° |
| C12 | N4 | C22 | H29 | 45.4° | 166.9° |
| C12 | N4 | C22 | H30 | 163.1° | 47.0° |
| N1 | C2 | N2 | O | 178.0° | 180.0° |
| N1 | C2 | N2 | C3 | 178.7° | 180.0° |
| N1 | C2 | N2 | H3 | 1.2° | 0.0° |
| C2 | N1 | C1 | H4 | 13.7° | 60.0° |
| C2 | N1 | C1 | H5 | 133.5° | 60.0° |
| N13 | C27 | N12 | C24 | 177.3° | 180.0° |
| N13 | C27 | N12 | C26 | 175.7° | 180.0° |
| N13 | C27 | C24 | N10 | 3.3° | 0.0° |
| N13 | C27 | C24 | C25 | 175.6° | 180.0° |
| C27 | N13 | H32 | H33 | 120.0° | 179.9° |
| N12 | C27 | C24 | N10 | 179.6° | 180.0° |
| N12 | C27 | C24 | C25 | 1.5° | 0.0° |
| C27 | N12 | C26 | N11 | 1.1° | 0.0° |
| C27 | N12 | C26 | H31 | 178.9° | 180.0° |
| N12 | C27 | N13 | H32 | 0.0° | 0.1° |
| N12 | C27 | N13 | H33 | 120.0° | 180.0° |
| C24 | C27 | N12 | C26 | 1.6° | 0.0° |
| C27 | C24 | N10 | C25 | 178.9° | 179.9° |
| C27 | C24 | N10 | C8 | 177.6° | 179.6° |
| C27 | C24 | C25 | N11 | 1.1° | 0.0° |
| C27 | C24 | C25 | N3 | 178.1° | 179.8° |
| C24 | C27 | N13 | H32 | 177.1° | 179.9° |
| C24 | C27 | N13 | H33 | 57.1° | 0.0° |
| N4 | C22 | C23 | O8 | 10.8° | 1.8° |
| N4 | C22 | C23 | H29 | 121.1° | 120.0° |
| N4 | C22 | C23 | H30 | 121.2° | 120.0° |
| N4 | C22 | C23 | O7 | 168.6° | 178.3° |
| C22 | N4 | C11 | C10 | 152.6° | 66.1° |
| C22 | N4 | C11 | H19 | 86.7° | 174.0° |
| C22 | N4 | C11 | H20 | 31.8° | 53.9° |
| C22 | N4 | C12 | H21 | 96.4° | 43.5° |
| C22 | N4 | C12 | H22 | 23.6° | 76.5° |
| N4 | C22 | H29 | H30 | 116.4° | 119.9° |
| C11 | N4 | C22 | C23 | 56.0° | 163.0° |
| N4 | C11 | C10 | C9 | 74.3° | 90.1° |
| N4 | C11 | C10 | H19 | 120.7° | 120.0° |
| N4 | C11 | C10 | H20 | 120.7° | 120.0° |
| N4 | C11 | H19 | H20 | 117.8° | 120.1° |
| C11 | N4 | C12 | H21 | 34.0° | 167.5° |
| C11 | N4 | C12 | H22 | 154.0° | 47.5° |
| C11 | N4 | C22 | H29 | 177.2° | 43.0° |
| C11 | N4 | C22 | H30 | 65.1° | 76.9° |
| N12 | C26 | N11 | H31 | 180.0° | 180.0° |
| N12 | C26 | N11 | C25 | 0.5° | 0.1° |
| C24 | N10 | C8 | C9 | 177.3° | 179.8° |
| C24 | N10 | C8 | N3 | 1.1° | 0.5° |
| N10 | C24 | C25 | N11 | 179.9° | 180.0° |
| N10 | C24 | C25 | N3 | 0.9° | 0.3° |
| C8 | N10 | C24 | C25 | 1.2° | 0.5° |
| N10 | C8 | C9 | N3 | 178.2° | 179.7° |
| N10 | C8 | C9 | C10 | 1.9° | 82.2° |
| N10 | C8 | N3 | C25 | 0.5° | 0.3° |
| N10 | C8 | N3 | C5 | 177.9° | 179.7° |
| C24 | C25 | N3 | C8 | 0.3° | 0.0° |
| C24 | C25 | N11 | C26 | 0.5° | 0.0° |
| C24 | C25 | N11 | N3 | 179.0° | 179.7° |
| C24 | C25 | N3 | C5 | 178.8° | 180.0° |
| C2 | N2 | C3 | H3 | 180.0° | 180.0° |
| C2 | N2 | C3 | C4 | 95.1° | 180.0° |
| N2 | C2 | N1 | H1 | 9.0° | 0.0° |
| C2 | N2 | C3 | H10 | 144.0° | 60.0° |
| C2 | N2 | C3 | H11 | 25.7° | 60.0° |
| O | C2 | N2 | C3 | 3.2° | 0.0° |
| O | C2 | N1 | H1 | 169.0° | 180.0° |
| O | C2 | N2 | H3 | 176.8° | 180.0° |
| O8 | C23 | C22 | O7 | 179.4° | 179.9° |
| O8 | C23 | C22 | H29 | 110.3° | 118.2° |
| O8 | C23 | C22 | H30 | 132.0° | 121.7° |
| O8 | C23 | O7 | H38 | 0.0° | 0.0° |
| C23 | C22 | H29 | H30 | 116.4° | 120.0° |
| C22 | C23 | O7 | H38 | 179.4° | 180.0° |
| N2 | C3 | C4 | O1 | 61.7° | 66.5° |
| N2 | C3 | C4 | H10 | 120.9° | 120.1° |
| N2 | C3 | C4 | H11 | 120.8° | 120.0° |
| N2 | C3 | C4 | C7 | 178.1° | 178.1° |
| N2 | C3 | C4 | H9 | 59.7° | 55.8° |
| N2 | C3 | H10 | H11 | 117.4° | 120.0° |
| O7 | C23 | C22 | H29 | 70.3° | 61.7° |
| O7 | C23 | C22 | H30 | 47.5° | 58.3° |
| C8 | C9 | C10 | C11 | 174.7° | 172.6° |
| C9 | C8 | N3 | C25 | 177.9° | 180.0° |
| C9 | C8 | N3 | C5 | 3.7° | 0.0° |
| N3 | C8 | C9 | C10 | 176.3° | 97.4° |
| C8 | N3 | C25 | N11 | 179.5° | 179.7° |
| C8 | N3 | C25 | C5 | 178.5° | 180.0° |
| C8 | N3 | C5 | O1 | 63.8° | 43.6° |
| C8 | N3 | C5 | C6 | 56.2° | 71.9° |
| C8 | N3 | C5 | H7 | 177.3° | 165.9° |
| C26 | N11 | C25 | N3 | 178.5° | 179.7° |
| C9 | C10 | C11 | H19 | 165.0° | 29.9° |
| C9 | C10 | C11 | H20 | 46.4° | 149.9° |
| C10 | C11 | H19 | H20 | 117.7° | 120.0° |
| N11 | C25 | N3 | C5 | 2.1° | 0.3° |
| C25 | N11 | C26 | H31 | 179.5° | 179.9° |
| C25 | N3 | C5 | O1 | 118.1° | 136.5° |
| C25 | N3 | C5 | C6 | 122.0° | 108.1° |
| C25 | N3 | C5 | H7 | 0.8° | 14.2° |
| O1 | C5 | N3 | C6 | 120.0° | 115.4° |
| O1 | C5 | N3 | H7 | 118.9° | 122.3° |
| C5 | O1 | C4 | C3 | 117.9° | 159.3° |
| O1 | C5 | C6 | H7 | 115.7° | 118.8° |
| C5 | O1 | C4 | C7 | 2.7° | 40.4° |
| O1 | C5 | C6 | C7 | 43.5° | 23.9° |
| O1 | C5 | C6 | O3 | 162.6° | 142.5° |
| O1 | C5 | C6 | H8 | 71.7° | 94.7° |
| C5 | O1 | C4 | H9 | 121.2° | 78.4° |
| C4 | O1 | C5 | N3 | 152.6° | 159.4° |
| O1 | C4 | C3 | C7 | 116.4° | 115.4° |
| O1 | C4 | C3 | H9 | 121.4° | 122.3° |
| C4 | O1 | C5 | C6 | 25.9° | 40.4° |
| O1 | C4 | C7 | H9 | 119.3° | 118.8° |
| O1 | C4 | C7 | C6 | 29.9° | 23.9° |
| O1 | C4 | C7 | O2 | 91.0° | 142.7° |
| O1 | C4 | C7 | H2 | 145.0° | 94.8° |
| C4 | O1 | C5 | H7 | 88.8° | 78.3° |
| O1 | C4 | C3 | H10 | 59.1° | 53.6° |
| O1 | C4 | C3 | H11 | 177.4° | 173.5° |
| N3 | C5 | C6 | H7 | 121.6° | 122.3° |
| N3 | C5 | C6 | C7 | 166.2° | 142.8° |
| N3 | C5 | C6 | O3 | 74.7° | 98.6° |
| N3 | C5 | C6 | H8 | 51.0° | 24.2° |
| C3 | C4 | C7 | H9 | 122.3° | 122.3° |
| C3 | C4 | C7 | C6 | 88.6° | 142.8° |
| C3 | C4 | C7 | O2 | 150.6° | 98.5° |
| C3 | C4 | C7 | H2 | 26.6° | 24.0° |
| C4 | C3 | N2 | H3 | 84.9° | 0.0° |
| C4 | C3 | H10 | H11 | 117.4° | 119.9° |
| C5 | C6 | C7 | C4 | 43.2° | 0.0° |
| C5 | C6 | C7 | O3 | 119.4° | 118.6° |
| C5 | C6 | C7 | H8 | 115.1° | 118.6° |
| C5 | C6 | O3 | H8 | 124.9° | 122.7° |
| C5 | C6 | C7 | O2 | 78.6° | 118.7° |
| C5 | C6 | C7 | H2 | 158.3° | 118.8° |
| C5 | C6 | O3 | H12 | 180.0° | 180.0° |
| C4 | C7 | C6 | O2 | 121.8° | 118.7° |
| C4 | C7 | C6 | H2 | 115.1° | 118.7° |
| C4 | C7 | C6 | O3 | 162.6° | 118.7° |
| C4 | C7 | O2 | H2 | 123.2° | 122.6° |
| C4 | C7 | C6 | H8 | 71.9° | 118.6° |
| C7 | C4 | C3 | H10 | 57.3° | 61.8° |
| C7 | C4 | C3 | H11 | 61.1° | 58.1° |
| C4 | C7 | O2 | H36 | 180.0° | 178.0° |
| C7 | C6 | O3 | H8 | 124.6° | 122.7° |
| C6 | C7 | O2 | H2 | 122.3° | 122.7° |
| C7 | C6 | C5 | H7 | 72.2° | 94.8° |
| C6 | C7 | C4 | H9 | 149.1° | 94.9° |
| C7 | C6 | O3 | H12 | 69.5° | 65.4° |
| C6 | C7 | O2 | H36 | 65.5° | 63.2° |
| O3 | C6 | C7 | O2 | 40.8° | 0.0° |
| O3 | C6 | C7 | H2 | 82.3° | 122.6° |
| O3 | C6 | C5 | H7 | 46.9° | 23.8° |
| O2 | C7 | C6 | H8 | 166.2° | 122.7° |
| O2 | C7 | C4 | H9 | 28.3° | 23.8° |
| H1 | N1 | C1 | H4 | 166.4° | 119.7° |
| H1 | N1 | C1 | H5 | 46.5° | 120.3° |
| H2 | C7 | C6 | H8 | 43.2° | 0.2° |
| H2 | C7 | C4 | H9 | 95.7° | 146.4° |
| H2 | C7 | O2 | H36 | 56.8° | 59.4° |
| H3 | N2 | C3 | H10 | 35.9° | 120.0° |
| H3 | N2 | C3 | H11 | 154.3° | 120.0° |
| H4 | C1 | C | H17 | 155.0° | 180.0° |
| H4 | C1 | C | H18 | 35.5° | 59.9° |
| H5 | C1 | C | H17 | 85.2° | 60.0° |
| H5 | C1 | C | H18 | 155.3° | 179.9° |
| H6 | O5 | C16 | H26 | 56.2° | 61.2° |
| H7 | C5 | C6 | H8 | 172.6° | 146.5° |
| H8 | C6 | O3 | H12 | 55.1° | 57.3° |
| H9 | C4 | C3 | H10 | 179.5° | 175.9° |
| H9 | C4 | C3 | H11 | 61.2° | 64.2° |
| H14 | N | C | H17 | 59.7° | 63.9° |
| H14 | N | C | H18 | 59.7° | 176.1° |
| H15 | N | C | H17 | 60.3° | 60.0° |
| H15 | N | C | H18 | 179.8° | 60.0° |
| H21 | C12 | C13 | H23 | 60.2° | 177.4° |
| H22 | C12 | C13 | H23 | 179.8° | 57.3° |
| H23 | C13 | C16 | H26 | 163.7° | 146.4° |
| H24 | C14 | C15 | H25 | 124.3° | 146.5° |
| H25 | C15 | C16 | H26 | 24.2° | 0.0° |
| H25 | C15 | O6 | H37 | 54.7° | 61.1° |
