KH9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C24 | sing | 1.38Å | 1.34Å | |
| N10 | C23 | sing | 1.35Å | 1.38Å | Aromatic |
| N10 | C22 | doub | 1.30Å | 1.31Å | Aromatic |
| C24 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C24 | N12 | sing | 1.33Å | 1.35Å | Aromatic |
| C23 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | N9 | sing | 1.36Å | 1.37Å | Aromatic |
| N12 | C25 | doub | 1.32Å | 1.34Å | Aromatic |
| O5 | C20 | sing | 1.43Å | 1.42Å | |
| C20 | C21 | sing | 1.54Å | 1.54Å | |
| C20 | C19 | sing | 1.54Å | 1.54Å | |
| O6 | C21 | sing | 1.43Å | 1.42Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| C26 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| C26 | N13 | doub | 1.33Å | 1.34Å | Aromatic |
| N9 | C19 | sing | 1.47Å | 1.46Å | |
| C21 | C18 | sing | 1.55Å | 1.52Å | |
| C25 | N13 | sing | 1.32Å | 1.33Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C19 | O4 | sing | 1.44Å | 1.42Å | |
| C18 | O4 | sing | 1.44Å | 1.44Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| C17 | N8 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.35Å | 1.35Å | |
| N5 | C11 | sing | 1.38Å | 1.34Å | |
| C11 | N6 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| N8 | C27 | sing | 1.47Å | 1.46Å | |
| N8 | C16 | sing | 1.47Å | 1.46Å | |
| N6 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
| N4 | C10 | sing | 1.35Å | 1.43Å | Aromatic |
| N4 | C9 | doub | 1.31Å | 1.35Å | Aromatic |
| C3 | N2 | sing | 1.35Å | 1.35Å | |
| C3 | O | doub | 1.22Å | 1.23Å | |
| C10 | C13 | doub | 1.41Å | 1.44Å | Aromatic |
| N2 | C4 | sing | 1.47Å | 1.46Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| O7 | C28 | doub | 1.21Å | 1.31Å | |
| C14 | C9 | sing | 1.43Å | 1.40Å | |
| C14 | C15 | trip | 1.17Å | 1.19Å | |
| C28 | O8 | sing | 1.34Å | 1.21Å | |
| C9 | N3 | sing | 1.37Å | 1.45Å | Aromatic |
| C12 | N7 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.47Å | |
| C13 | N7 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C6 | sing | 1.47Å | 1.49Å | |
| O1 | C6 | sing | 1.44Å | 1.42Å | |
| O1 | C5 | sing | 1.44Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| C5 | C8 | sing | 1.54Å | 1.53Å | |
| C7 | C8 | sing | 1.55Å | 1.53Å | |
| C7 | O2 | sing | 1.43Å | 1.42Å | |
| C8 | O3 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| O5 | H7 | sing | 0.97Å | 0.95Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| N | H16 | sing | 1.01Å | 1.00Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.08Å | 1.08Å | |
| C25 | H30 | sing | 1.08Å | 1.08Å | |
| C27 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H32 | sing | 1.09Å | 1.10Å | |
| N11 | H33 | sing | 0.97Å | 1.00Å | |
| N11 | H34 | sing | 0.97Å | 1.00Å | |
| N5 | H35 | sing | 0.97Å | 1.00Å | |
| N5 | H36 | sing | 0.97Å | 1.00Å | |
| O2 | H38 | sing | 0.97Å | 0.95Å | |
| O6 | H39 | sing | 0.97Å | 0.95Å | |
| O8 | H40 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C24 | C23 | 123.8° | 120.8° |
| N11 | C24 | N12 | 118.4° | 120.8° |
| C24 | N11 | H33 | 109.5° | 120.0° |
| C24 | N11 | H34 | 109.4° | 120.0° |
| C23 | N10 | C22 | 104.0° | 109.5° |
| N10 | C23 | C24 | 132.7° | 134.6° |
| N10 | C23 | C26 | 110.6° | 107.2° |
| N10 | C22 | N9 | 114.0° | 109.9° |
| N10 | C22 | H29 | 123.0° | 125.0° |
| C23 | C24 | N12 | 117.8° | 118.4° |
| C24 | C23 | C26 | 116.6° | 118.2° |
| C24 | N12 | C25 | 118.8° | 121.2° |
| C23 | C26 | N9 | 105.8° | 106.0° |
| C23 | C26 | N13 | 126.8° | 119.1° |
| C22 | N9 | C26 | 105.6° | 107.5° |
| C22 | N9 | C19 | 127.6° | 126.3° |
| N9 | C22 | H29 | 123.0° | 125.0° |
| N12 | C25 | N13 | 128.9° | 122.5° |
| N12 | C25 | H30 | 115.6° | 118.8° |
| O5 | C20 | C21 | 110.8° | 110.5° |
| O5 | C20 | C19 | 110.1° | 110.5° |
| C20 | O5 | H7 | 109.5° | 114.0° |
| O5 | C20 | H27 | 111.9° | 110.4° |
| C21 | C20 | C19 | 103.5° | 104.1° |
| C20 | C21 | O6 | 110.2° | 110.5° |
| C20 | C21 | C18 | 102.5° | 104.1° |
| C21 | C20 | H27 | 110.1° | 110.5° |
| C20 | C21 | H28 | 109.9° | 110.5° |
| C20 | C19 | N9 | 113.7° | 110.5° |
| C20 | C19 | O4 | 107.4° | 104.8° |
| C20 | C19 | H26 | 107.9° | 110.4° |
| C19 | C20 | H27 | 110.1° | 110.6° |
| O6 | C21 | C18 | 112.2° | 110.5° |
| O6 | C21 | H28 | 111.6° | 110.6° |
| C21 | O6 | H39 | 109.5° | 114.0° |
| N | C | C1 | 112.9° | 109.5° |
| C | N | H15 | 109.5° | 111.0° |
| C | N | H16 | 109.5° | 111.0° |
| N | C | H18 | 108.6° | 109.5° |
| N | C | H19 | 108.6° | 109.5° |
| N9 | C26 | N13 | 127.4° | 134.9° |
| C26 | N9 | C19 | 126.7° | 126.3° |
| C26 | N13 | C25 | 111.1° | 120.6° |
| N9 | C19 | O4 | 109.1° | 110.3° |
| N9 | C19 | H26 | 109.0° | 110.3° |
| C21 | C18 | O4 | 103.5° | 104.8° |
| C21 | C18 | C17 | 119.1° | 110.4° |
| C21 | C18 | H25 | 107.6° | 110.5° |
| C18 | C21 | H28 | 110.1° | 110.5° |
| N13 | C25 | H30 | 115.6° | 118.7° |
| C | C1 | C2 | 114.3° | 109.5° |
| C | C1 | H5 | 108.3° | 109.4° |
| C | C1 | H6 | 108.3° | 109.5° |
| C1 | C | H18 | 108.6° | 109.4° |
| C1 | C | H19 | 108.6° | 109.5° |
| C19 | O4 | C18 | 106.9° | 105.3° |
| O4 | C19 | H26 | 109.6° | 110.4° |
| O4 | C18 | C17 | 110.1° | 110.4° |
| O4 | C18 | H25 | 108.6° | 110.4° |
| C18 | C17 | N8 | 112.4° | 109.5° |
| C18 | C17 | H23 | 108.8° | 109.5° |
| C18 | C17 | H24 | 108.8° | 109.5° |
| C17 | C18 | H25 | 107.6° | 110.3° |
| C1 | C2 | N1 | 112.1° | 109.4° |
| C2 | C1 | H5 | 108.2° | 109.5° |
| C2 | C1 | H6 | 108.3° | 109.5° |
| C1 | C2 | H13 | 108.8° | 109.4° |
| C1 | C2 | H14 | 108.8° | 109.5° |
| C2 | N1 | C3 | 122.0° | 120.0° |
| C2 | N1 | H1 | 119.0° | 120.0° |
| N1 | C2 | H13 | 108.8° | 109.5° |
| N1 | C2 | H14 | 108.8° | 109.5° |
| C17 | N8 | C27 | 116.1° | 111.0° |
| C17 | N8 | C16 | 116.4° | 111.0° |
| N8 | C17 | H23 | 108.7° | 109.5° |
| N8 | C17 | H24 | 108.7° | 109.5° |
| N1 | C3 | N2 | 115.3° | 120.0° |
| N1 | C3 | O | 122.5° | 119.9° |
| C3 | N1 | H1 | 119.0° | 119.9° |
| N5 | C11 | N6 | 117.7° | 120.8° |
| N5 | C11 | C10 | 123.4° | 120.7° |
| C11 | N5 | H35 | 109.5° | 120.0° |
| C11 | N5 | H36 | 109.5° | 120.0° |
| N6 | C11 | C10 | 118.9° | 118.5° |
| C11 | N6 | C12 | 118.7° | 121.2° |
| C11 | C10 | N4 | 133.5° | 134.5° |
| C11 | C10 | C13 | 116.4° | 118.1° |
| C27 | N8 | C16 | 112.0° | 111.0° |
| N8 | C27 | C28 | 119.5° | 109.5° |
| N8 | C27 | H31 | 106.9° | 109.5° |
| N8 | C27 | H32 | 106.9° | 109.5° |
| N8 | C16 | C15 | 113.9° | 109.5° |
| N8 | C16 | H21 | 108.3° | 109.5° |
| N8 | C16 | H22 | 108.4° | 109.4° |
| N6 | C12 | N7 | 128.7° | 122.5° |
| N6 | C12 | H20 | 115.7° | 118.7° |
| C10 | N4 | C9 | 104.2° | 109.4° |
| N4 | C10 | C13 | 110.1° | 107.4° |
| N4 | C9 | C14 | 124.7° | 125.2° |
| N4 | C9 | N3 | 113.2° | 109.6° |
| N2 | C3 | O | 122.1° | 120.0° |
| C3 | N2 | C4 | 121.3° | 120.0° |
| C3 | N2 | H4 | 119.4° | 120.0° |
| C10 | C13 | N7 | 124.1° | 119.0° |
| C10 | C13 | N3 | 107.2° | 106.2° |
| N2 | C4 | C5 | 114.5° | 109.4° |
| C4 | N2 | H4 | 119.3° | 120.0° |
| N2 | C4 | H10 | 108.2° | 109.4° |
| N2 | C4 | H11 | 108.2° | 109.5° |
| C27 | C28 | O7 | 115.8° | 120.0° |
| C27 | C28 | O8 | 121.3° | 120.0° |
| C28 | C27 | H31 | 106.9° | 109.4° |
| C28 | C27 | H32 | 106.9° | 109.5° |
| O7 | C28 | O8 | 122.9° | 120.0° |
| C9 | C14 | C15 | 155.7° | 180.0° |
| C14 | C9 | N3 | 118.7° | 125.2° |
| C14 | C15 | C16 | 172.2° | 180.0° |
| C28 | O8 | H40 | 109.5° | 117.0° |
| C9 | N3 | C13 | 105.2° | 107.3° |
| C9 | N3 | C6 | 131.6° | 126.4° |
| C12 | N7 | C13 | 113.4° | 120.7° |
| N7 | C12 | H20 | 115.7° | 118.8° |
| C15 | C16 | H21 | 108.4° | 109.5° |
| C15 | C16 | H22 | 108.3° | 109.5° |
| N7 | C13 | N3 | 128.7° | 134.7° |
| C13 | N3 | C6 | 123.2° | 126.3° |
| N3 | C6 | O1 | 112.2° | 110.6° |
| N3 | C6 | C7 | 116.6° | 110.6° |
| N3 | C6 | H9 | 107.1° | 110.7° |
| C6 | O1 | C5 | 109.1° | 107.0° |
| O1 | C6 | C7 | 105.9° | 103.5° |
| O1 | C6 | H9 | 108.0° | 110.6° |
| O1 | C5 | C4 | 107.9° | 109.9° |
| O1 | C5 | C8 | 104.8° | 107.3° |
| O1 | C5 | H8 | 110.4° | 109.8° |
| C4 | C5 | C8 | 114.7° | 109.8° |
| C4 | C5 | H8 | 109.5° | 110.0° |
| C5 | C4 | H10 | 108.2° | 109.5° |
| C5 | C4 | H11 | 108.2° | 109.5° |
| C6 | C7 | C8 | 98.7° | 102.1° |
| C6 | C7 | O2 | 110.8° | 110.9° |
| C6 | C7 | H2 | 110.4° | 110.9° |
| C7 | C6 | H9 | 106.7° | 110.6° |
| C5 | C8 | C7 | 101.7° | 104.2° |
| C5 | C8 | O3 | 110.8° | 110.4° |
| C5 | C8 | H3 | 110.6° | 110.6° |
| C8 | C5 | H8 | 109.3° | 109.9° |
| C8 | C7 | O2 | 113.5° | 110.9° |
| C7 | C8 | O3 | 110.5° | 110.5° |
| C8 | C7 | H2 | 110.5° | 110.9° |
| C7 | C8 | H3 | 110.6° | 110.5° |
| O2 | C7 | H2 | 112.1° | 110.8° |
| C7 | O2 | H38 | 109.5° | 113.9° |
| O3 | C8 | H3 | 112.2° | 110.4° |
| C8 | O3 | H12 | 109.5° | 113.9° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H10 | C4 | H11 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H15 | N | H16 | 109.5° | 111.0° |
| H18 | C | H19 | 109.5° | 109.4° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| H23 | C17 | H24 | 109.4° | 109.4° |
| H31 | C27 | H32 | 109.5° | 109.4° |
| H33 | N11 | H34 | 109.5° | 120.0° |
| H35 | N5 | H36 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C24 | C23 | N10 | 0.6° | 0.5° |
| N11 | C24 | C23 | N12 | 179.2° | 180.0° |
| N11 | C24 | C23 | C26 | 178.9° | 180.0° |
| N11 | C24 | N12 | C25 | 179.5° | 179.9° |
| C24 | N11 | H33 | H34 | 120.0° | 180.0° |
| N10 | C23 | C24 | C26 | 178.3° | 179.6° |
| N10 | C23 | C24 | N12 | 178.6° | 179.6° |
| C23 | N10 | C22 | N9 | 0.0° | 0.0° |
| N10 | C23 | C26 | N9 | 0.6° | 0.3° |
| N10 | C23 | C26 | N13 | 179.5° | 179.7° |
| C23 | N10 | C22 | H29 | 180.0° | 179.7° |
| C22 | N10 | C23 | C24 | 178.0° | 179.8° |
| C22 | N10 | C23 | C26 | 0.4° | 0.2° |
| N10 | C22 | N9 | H29 | 180.0° | 179.7° |
| N10 | C22 | N9 | C26 | 0.4° | 0.2° |
| N10 | C22 | N9 | C19 | 176.5° | 179.7° |
| C23 | C24 | N12 | C25 | 0.3° | 0.0° |
| C24 | C23 | C26 | N9 | 178.1° | 180.0° |
| C24 | C23 | C26 | N13 | 0.8° | 0.0° |
| C23 | C24 | N11 | H33 | 179.2° | 0.0° |
| C23 | C24 | N11 | H34 | 60.8° | 180.0° |
| N12 | C24 | C23 | C26 | 0.3° | 0.0° |
| C24 | N12 | C25 | N13 | 0.4° | 0.1° |
| C24 | N12 | C25 | H30 | 179.6° | 180.0° |
| N12 | C24 | N11 | H33 | 0.0° | 180.0° |
| N12 | C24 | N11 | H34 | 120.0° | 0.1° |
| C23 | C26 | N9 | C22 | 0.6° | 0.3° |
| C23 | C26 | N9 | N13 | 178.9° | 180.0° |
| C23 | C26 | N9 | C19 | 176.3° | 179.6° |
| C23 | C26 | N13 | C25 | 0.7° | 0.0° |
| C22 | N9 | C19 | C20 | 63.9° | 91.8° |
| C22 | N9 | C26 | C19 | 176.9° | 179.9° |
| C22 | N9 | C26 | N13 | 179.5° | 179.7° |
| C22 | N9 | C19 | O4 | 56.0° | 23.6° |
| C22 | N9 | C19 | H26 | 175.6° | 145.8° |
| N12 | C25 | N13 | C26 | 0.1° | 0.1° |
| N12 | C25 | N13 | H30 | 180.0° | 179.9° |
| O5 | C20 | C21 | C19 | 118.0° | 118.7° |
| O5 | C20 | C21 | H27 | 124.3° | 122.5° |
| O5 | C20 | C19 | H27 | 123.8° | 122.6° |
| O5 | C20 | C21 | O6 | 23.3° | 0.0° |
| O5 | C20 | C19 | N9 | 119.3° | 98.5° |
| O5 | C20 | C21 | C18 | 96.3° | 118.7° |
| O5 | C20 | C19 | O4 | 119.9° | 142.6° |
| O5 | C20 | C19 | H26 | 1.8° | 23.8° |
| O5 | C20 | C21 | H28 | 146.7° | 122.7° |
| C21 | C20 | C19 | H27 | 117.7° | 118.7° |
| C20 | C21 | O6 | C18 | 113.6° | 114.7° |
| C20 | C21 | O6 | H28 | 122.4° | 122.7° |
| C21 | C20 | C19 | N9 | 122.3° | 142.9° |
| C20 | C21 | C18 | H28 | 116.9° | 118.6° |
| C21 | C20 | C19 | O4 | 1.4° | 24.0° |
| C20 | C21 | C18 | O4 | 37.6° | 23.9° |
| C20 | C21 | C18 | C17 | 160.1° | 142.8° |
| C21 | C20 | O5 | H7 | 180.0° | 61.4° |
| C20 | C21 | C18 | H25 | 77.3° | 94.9° |
| C21 | C20 | C19 | H26 | 116.7° | 94.9° |
| C20 | C21 | O6 | H39 | 180.0° | 61.4° |
| C19 | C20 | C21 | O6 | 141.4° | 118.6° |
| C20 | C19 | N9 | C26 | 112.3° | 88.1° |
| C20 | C19 | N9 | O4 | 119.9° | 115.5° |
| C20 | C19 | N9 | H26 | 120.4° | 122.3° |
| C19 | C20 | C21 | C18 | 21.7° | 0.0° |
| C20 | C19 | O4 | H26 | 117.0° | 118.8° |
| C20 | C19 | O4 | C18 | 25.9° | 40.5° |
| C19 | C20 | O5 | H7 | 66.1° | 176.1° |
| C19 | C20 | C21 | H28 | 95.3° | 118.6° |
| O6 | C21 | C18 | H28 | 124.9° | 122.7° |
| O6 | C21 | C18 | O4 | 155.8° | 142.6° |
| O6 | C21 | C18 | C17 | 81.7° | 98.5° |
| O6 | C21 | C18 | H25 | 40.9° | 23.8° |
| O6 | C21 | C20 | H27 | 101.0° | 122.6° |
| N | C | C1 | H18 | 120.5° | 120.0° |
| N | C | C1 | H19 | 120.5° | 120.1° |
| N | C | C1 | C2 | 130.3° | 180.0° |
| N | C | C1 | H5 | 9.6° | 60.0° |
| N | C | C1 | H6 | 109.0° | 59.9° |
| C | N | H15 | H16 | 120.0° | 123.9° |
| N | C | H18 | H19 | 118.4° | 120.0° |
| N9 | C26 | N13 | C25 | 177.9° | 180.0° |
| C26 | N9 | C19 | O4 | 127.8° | 156.5° |
| C26 | N9 | C19 | H26 | 8.2° | 34.3° |
| C26 | N9 | C22 | H29 | 179.6° | 179.9° |
| N13 | C26 | N9 | C19 | 2.6° | 0.4° |
| C26 | N13 | C25 | H30 | 179.9° | 180.0° |
| N9 | C19 | O4 | H26 | 119.2° | 122.2° |
| N9 | C19 | O4 | C18 | 149.7° | 159.5° |
| N9 | C19 | C20 | H27 | 4.6° | 24.1° |
| C19 | N9 | C22 | H29 | 3.6° | 0.0° |
| C21 | C18 | O4 | C19 | 40.1° | 40.5° |
| C21 | C18 | O4 | C17 | 128.3° | 118.9° |
| C21 | C18 | O4 | H25 | 114.1° | 118.9° |
| C21 | C18 | C17 | H25 | 122.6° | 122.4° |
| C21 | C18 | C17 | N8 | 176.3° | 176.1° |
| C21 | C18 | C17 | H23 | 63.2° | 56.1° |
| C21 | C18 | C17 | H24 | 55.9° | 63.8° |
| C18 | C21 | C20 | H27 | 139.4° | 118.8° |
| C18 | C21 | O6 | H39 | 66.5° | 176.1° |
| C | C1 | C2 | H5 | 120.7° | 120.0° |
| C | C1 | C2 | H6 | 120.7° | 120.0° |
| C | C1 | C2 | N1 | 105.4° | 180.0° |
| C | C1 | H5 | H6 | 117.8° | 120.0° |
| C | C1 | C2 | H13 | 134.2° | 60.0° |
| C | C1 | C2 | H14 | 15.0° | 60.0° |
| C1 | C | N | H15 | 180.0° | 180.0° |
| C1 | C | N | H16 | 60.0° | 56.1° |
| C1 | C | H18 | H19 | 118.4° | 120.0° |
| C19 | O4 | C18 | C17 | 168.4° | 159.3° |
| C19 | O4 | C18 | H25 | 74.0° | 78.5° |
| O4 | C19 | C20 | H27 | 116.3° | 94.8° |
| O4 | C18 | C17 | H25 | 118.2° | 122.2° |
| O4 | C18 | C17 | N8 | 57.2° | 68.5° |
| O4 | C18 | C17 | H23 | 177.6° | 171.5° |
| O4 | C18 | C17 | H24 | 63.3° | 51.6° |
| C18 | O4 | C19 | H26 | 91.1° | 78.4° |
| O4 | C18 | C21 | H28 | 79.3° | 94.7° |
| C18 | C17 | N8 | H23 | 120.5° | 120.0° |
| C18 | C17 | N8 | H24 | 120.5° | 120.1° |
| C18 | C17 | N8 | C27 | 141.4° | 73.4° |
| C18 | C17 | N8 | C16 | 83.4° | 162.7° |
| C18 | C17 | H23 | H24 | 118.7° | 120.0° |
| C17 | C18 | C21 | H28 | 43.2° | 24.2° |
| C1 | C2 | N1 | H13 | 120.4° | 119.9° |
| C1 | C2 | N1 | H14 | 120.4° | 120.0° |
| C1 | C2 | N1 | C3 | 111.5° | 180.0° |
| C1 | C2 | N1 | H1 | 68.5° | 0.3° |
| C2 | C1 | H5 | H6 | 117.8° | 120.0° |
| C1 | C2 | H13 | H14 | 118.8° | 120.0° |
| C2 | C1 | C | H18 | 109.2° | 60.0° |
| C2 | C1 | C | H19 | 9.7° | 60.0° |
| C2 | N1 | C3 | H1 | 180.0° | 179.7° |
| C2 | N1 | C3 | N2 | 162.2° | 179.7° |
| C2 | N1 | C3 | O | 14.9° | 0.3° |
| N1 | C2 | C1 | H5 | 15.3° | 60.0° |
| N1 | C2 | C1 | H6 | 133.9° | 60.0° |
| N1 | C2 | H13 | H14 | 118.8° | 120.1° |
| C17 | N8 | C27 | C16 | 137.1° | 123.9° |
| C17 | N8 | C27 | C28 | 65.2° | 58.1° |
| C17 | N8 | C16 | C15 | 70.6° | 172.5° |
| C17 | N8 | C16 | H21 | 50.1° | 67.5° |
| C17 | N8 | C16 | H22 | 168.8° | 52.5° |
| N8 | C17 | H23 | H24 | 118.6° | 120.0° |
| N8 | C17 | C18 | H25 | 61.0° | 53.7° |
| C17 | N8 | C27 | H31 | 56.2° | 178.1° |
| C17 | N8 | C27 | H32 | 173.3° | 62.0° |
| N1 | C3 | N2 | O | 177.1° | 180.0° |
| N1 | C3 | N2 | C4 | 157.7° | 180.0° |
| N1 | C3 | N2 | H4 | 22.2° | 0.0° |
| C3 | N1 | C2 | H13 | 8.8° | 60.1° |
| C3 | N1 | C2 | H14 | 128.0° | 60.0° |
| N5 | C11 | N6 | C10 | 179.6° | 179.9° |
| N5 | C11 | N6 | C12 | 179.6° | 180.0° |
| N5 | C11 | C10 | N4 | 0.5° | 0.0° |
| N5 | C11 | C10 | C13 | 179.4° | 180.0° |
| C11 | N5 | H35 | H36 | 120.0° | 180.0° |
| N6 | C11 | C10 | N4 | 179.1° | 180.0° |
| N6 | C11 | C10 | C13 | 0.1° | 0.0° |
| C11 | N6 | C12 | N7 | 0.1° | 0.1° |
| C11 | N6 | C12 | H20 | 179.9° | 180.0° |
| N6 | C11 | N5 | H35 | 0.0° | 0.1° |
| N6 | C11 | N5 | H36 | 120.0° | 179.9° |
| C10 | C11 | N6 | C12 | 0.0° | 0.1° |
| C11 | C10 | N4 | C13 | 179.0° | 180.0° |
| C11 | C10 | N4 | C9 | 178.6° | 180.0° |
| C11 | C10 | C13 | N7 | 0.2° | 0.0° |
| C11 | C10 | C13 | N3 | 179.1° | 180.0° |
| C10 | C11 | N5 | H35 | 179.6° | 180.0° |
| C10 | C11 | N5 | H36 | 60.5° | 0.0° |
| N8 | C27 | C28 | H31 | 121.4° | 120.0° |
| N8 | C27 | C28 | H32 | 121.4° | 120.1° |
| N8 | C27 | C28 | O7 | 10.0° | 3.6° |
| N8 | C27 | C28 | O8 | 170.4° | 176.4° |
| C27 | N8 | C16 | C15 | 152.5° | 63.6° |
| C27 | N8 | C16 | H21 | 86.8° | 56.4° |
| C27 | N8 | C16 | H22 | 31.9° | 176.4° |
| C27 | N8 | C17 | H23 | 98.1° | 166.6° |
| C27 | N8 | C17 | H24 | 21.0° | 46.7° |
| N8 | C27 | H31 | H32 | 115.5° | 120.0° |
| C16 | N8 | C27 | C28 | 71.8° | 65.8° |
| N8 | C16 | C15 | C14 | 1.8° | 27.2° |
| N8 | C16 | C15 | H21 | 120.6° | 120.0° |
| N8 | C16 | C15 | H22 | 120.6° | 120.0° |
| N8 | C16 | H21 | H22 | 118.0° | 120.0° |
| C16 | N8 | C17 | H23 | 37.0° | 42.7° |
| C16 | N8 | C17 | H24 | 156.1° | 77.2° |
| C16 | N8 | C27 | H31 | 166.8° | 54.2° |
| C16 | N8 | C27 | H32 | 49.6° | 174.1° |
| N6 | C12 | N7 | H20 | 180.0° | 180.0° |
| N6 | C12 | N7 | C13 | 0.0° | 0.0° |
| C10 | N4 | C9 | C14 | 159.4° | 179.7° |
| C10 | N4 | C9 | N3 | 0.5° | 0.0° |
| N4 | C10 | C13 | N7 | 179.4° | 180.0° |
| N4 | C10 | C13 | N3 | 0.1° | 0.0° |
| C9 | N4 | C10 | C13 | 0.3° | 0.0° |
| N4 | C9 | C14 | N3 | 157.8° | 179.7° |
| N4 | C9 | C14 | C15 | 96.2° | 16.3° |
| N4 | C9 | N3 | C13 | 0.5° | 0.0° |
| N4 | C9 | N3 | C6 | 177.2° | 180.0° |
| C3 | N2 | C4 | H4 | 180.0° | 180.0° |
| C3 | N2 | C4 | C5 | 121.4° | 180.0° |
| N2 | C3 | N1 | H1 | 17.8° | 0.0° |
| C3 | N2 | C4 | H10 | 117.9° | 60.0° |
| C3 | N2 | C4 | H11 | 0.7° | 60.0° |
| O | C3 | N2 | C4 | 19.4° | 0.0° |
| O | C3 | N1 | H1 | 165.1° | 180.0° |
| O | C3 | N2 | H4 | 160.6° | 180.0° |
| C10 | C13 | N3 | C9 | 0.2° | 0.0° |
| C10 | C13 | N7 | C12 | 0.2° | 0.0° |
| C10 | C13 | N7 | N3 | 179.2° | 180.0° |
| C10 | C13 | N3 | C6 | 177.3° | 179.9° |
| N2 | C4 | C5 | O1 | 60.6° | 66.4° |
| N2 | C4 | C5 | H10 | 120.7° | 120.0° |
| N2 | C4 | C5 | H11 | 120.7° | 119.9° |
| N2 | C4 | C5 | C8 | 177.0° | 175.7° |
| N2 | C4 | C5 | H8 | 59.7° | 54.6° |
| N2 | C4 | H10 | H11 | 117.7° | 120.0° |
| C27 | C28 | O7 | O8 | 179.6° | 180.0° |
| C28 | C27 | H31 | H32 | 115.5° | 120.0° |
| C27 | C28 | O8 | H40 | 179.6° | 179.9° |
| O7 | C28 | C27 | H31 | 131.4° | 116.4° |
| O7 | C28 | C27 | H32 | 111.4° | 123.7° |
| O7 | C28 | O8 | H40 | 0.0° | 0.0° |
| C9 | C14 | C15 | C16 | 179.5° | 163.8° |
| C14 | C9 | N3 | C13 | 160.8° | 179.7° |
| C14 | C9 | N3 | C6 | 22.5° | 0.3° |
| C15 | C14 | C9 | N3 | 105.9° | 163.3° |
| C14 | C15 | C16 | H21 | 118.8° | 147.2° |
| C14 | C15 | C16 | H22 | 122.5° | 92.8° |
| O8 | C28 | C27 | H31 | 49.0° | 63.6° |
| O8 | C28 | C27 | H32 | 68.2° | 56.3° |
| C9 | N3 | C13 | N7 | 179.1° | 180.0° |
| C9 | N3 | C13 | C6 | 177.1° | 179.9° |
| C9 | N3 | C6 | O1 | 70.6° | 43.6° |
| C9 | N3 | C6 | C7 | 51.7° | 70.5° |
| C9 | N3 | C6 | H9 | 171.0° | 166.6° |
| C12 | N7 | C13 | N3 | 179.0° | 180.0° |
| C15 | C16 | H21 | H22 | 118.0° | 120.0° |
| N7 | C13 | N3 | C6 | 2.0° | 0.1° |
| C13 | N7 | C12 | H20 | 180.0° | 180.0° |
| C13 | N3 | C6 | O1 | 113.1° | 136.5° |
| C13 | N3 | C6 | C7 | 124.5° | 109.4° |
| C13 | N3 | C6 | H9 | 5.2° | 13.5° |
| N3 | C6 | O1 | C7 | 128.2° | 118.5° |
| N3 | C6 | O1 | H9 | 117.9° | 123.0° |
| N3 | C6 | O1 | C5 | 147.5° | 158.6° |
| N3 | C6 | C7 | H9 | 119.6° | 123.0° |
| N3 | C6 | C7 | C8 | 164.4° | 155.5° |
| N3 | C6 | C7 | O2 | 76.2° | 86.3° |
| N3 | C6 | C7 | H2 | 48.6° | 37.3° |
| C6 | O1 | C5 | C4 | 114.0° | 145.9° |
| O1 | C6 | C7 | H9 | 114.8° | 118.5° |
| C6 | O1 | C5 | C8 | 8.8° | 26.5° |
| O1 | C6 | C7 | C8 | 38.8° | 37.0° |
| O1 | C6 | C7 | O2 | 158.2° | 155.2° |
| O1 | C6 | C7 | H2 | 77.0° | 81.2° |
| C6 | O1 | C5 | H8 | 126.4° | 92.9° |
| O1 | C5 | C4 | C8 | 116.5° | 117.8° |
| O1 | C5 | C4 | H8 | 120.3° | 121.1° |
| C5 | O1 | C6 | C7 | 19.3° | 40.0° |
| O1 | C5 | C8 | H8 | 118.4° | 119.4° |
| O1 | C5 | C8 | C7 | 33.1° | 2.0° |
| O1 | C5 | C8 | O3 | 84.3° | 120.7° |
| O1 | C5 | C8 | H3 | 150.6° | 116.8° |
| C5 | O1 | C6 | H9 | 94.6° | 78.5° |
| O1 | C5 | C4 | H10 | 60.2° | 53.5° |
| O1 | C5 | C4 | H11 | 178.7° | 173.6° |
| C4 | C5 | C8 | H8 | 123.4° | 121.2° |
| C4 | C5 | C8 | C7 | 85.1° | 121.5° |
| C4 | C5 | C8 | O3 | 157.4° | 119.9° |
| C4 | C5 | C8 | H3 | 32.4° | 2.7° |
| C5 | C4 | N2 | H4 | 58.6° | 0.0° |
| C5 | C4 | H10 | H11 | 117.7° | 120.0° |
| C6 | C7 | C8 | C5 | 42.7° | 20.9° |
| C6 | C7 | C8 | O2 | 117.3° | 118.2° |
| C6 | C7 | C8 | H2 | 115.8° | 118.2° |
| C6 | C7 | O2 | H2 | 123.9° | 123.7° |
| C6 | C7 | C8 | O3 | 75.0° | 97.7° |
| C6 | C7 | C8 | H3 | 160.2° | 139.7° |
| C6 | C7 | O2 | H38 | 180.0° | 174.1° |
| C5 | C8 | C7 | O3 | 117.7° | 118.6° |
| C5 | C8 | C7 | H3 | 117.5° | 118.9° |
| C5 | C8 | C7 | O2 | 160.0° | 139.0° |
| C5 | C8 | O3 | H3 | 124.2° | 122.7° |
| C5 | C8 | C7 | H2 | 73.1° | 97.4° |
| C8 | C5 | C4 | H10 | 56.3° | 64.3° |
| C8 | C5 | C4 | H11 | 62.3° | 55.8° |
| C5 | C8 | O3 | H12 | 180.0° | 176.2° |
| C8 | C7 | O2 | H2 | 126.1° | 123.6° |
| C7 | C8 | O3 | H3 | 123.9° | 122.6° |
| C7 | C8 | C5 | H8 | 151.5° | 117.4° |
| C8 | C7 | C6 | H9 | 76.0° | 81.5° |
| C7 | C8 | O3 | H12 | 68.1° | 61.5° |
| C8 | C7 | O2 | H38 | 70.0° | 61.4° |
| O2 | C7 | C8 | O3 | 42.3° | 20.4° |
| O2 | C7 | C8 | H3 | 82.5° | 102.1° |
| O2 | C7 | C6 | H9 | 43.4° | 36.7° |
| O3 | C8 | C7 | H2 | 169.2° | 144.0° |
| O3 | C8 | C5 | H8 | 34.1° | 1.3° |
| H1 | N1 | C2 | H13 | 171.1° | 120.2° |
| H1 | N1 | C2 | H14 | 51.9° | 119.7° |
| H2 | C7 | C8 | H3 | 44.4° | 21.5° |
| H2 | C7 | C6 | H9 | 168.2° | 160.3° |
| H2 | C7 | O2 | H38 | 56.1° | 62.2° |
| H3 | C8 | C5 | H8 | 91.0° | 123.8° |
| H3 | C8 | O3 | H12 | 55.8° | 61.1° |
| H4 | N2 | C4 | H10 | 62.1° | 120.0° |
| H4 | N2 | C4 | H11 | 179.3° | 119.9° |
| H5 | C1 | C2 | H13 | 105.1° | 180.0° |
| H5 | C1 | C2 | H14 | 135.7° | 60.0° |
| H5 | C1 | C | H18 | 130.1° | 180.0° |
| H5 | C1 | C | H19 | 111.0° | 60.1° |
| H6 | C1 | C2 | H13 | 13.5° | 60.0° |
| H6 | C1 | C2 | H14 | 105.7° | 180.0° |
| H6 | C1 | C | H18 | 11.5° | 60.1° |
| H6 | C1 | C | H19 | 130.4° | NaN° |
| H7 | O5 | C20 | H27 | 56.7° | 61.2° |
| H8 | C5 | C4 | H10 | 179.6° | 174.6° |
| H8 | C5 | C4 | H11 | 61.0° | 65.3° |
| H15 | N | C | H18 | 59.5° | 60.0° |
| H15 | N | C | H19 | 59.4° | 60.0° |
| H16 | N | C | H18 | 60.5° | 176.1° |
| H16 | N | C | H19 | 179.5° | 63.9° |
| H23 | C17 | C18 | H25 | 59.4° | 66.3° |
| H24 | C17 | C18 | H25 | 178.5° | 173.8° |
| H25 | C18 | C21 | H28 | 165.8° | 146.5° |
| H26 | C19 | C20 | H27 | 125.6° | 146.4° |
| H27 | C20 | C21 | H28 | 22.4° | 0.2° |
| H28 | C21 | O6 | H39 | 57.6° | 61.3° |
