KIC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C25 | sing | 1.38Å | 1.34Å | |
| N9 | C22 | sing | 1.35Å | 1.39Å | Aromatic |
| N9 | C21 | doub | 1.30Å | 1.31Å | Aromatic |
| C25 | C22 | doub | 1.40Å | 1.41Å | Aromatic |
| C25 | N11 | sing | 1.33Å | 1.35Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | N8 | sing | 1.36Å | 1.37Å | Aromatic |
| O5 | C19 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.55Å | 1.54Å | |
| C19 | C18 | sing | 1.54Å | 1.54Å | |
| N11 | C24 | doub | 1.32Å | 1.33Å | Aromatic |
| O6 | C20 | sing | 1.43Å | 1.42Å | |
| C23 | N8 | sing | 1.37Å | 1.37Å | Aromatic |
| C23 | N10 | doub | 1.33Å | 1.34Å | Aromatic |
| N8 | C18 | sing | 1.47Å | 1.45Å | |
| C20 | C17 | sing | 1.54Å | 1.52Å | |
| C24 | N10 | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | O4 | sing | 1.44Å | 1.42Å | |
| O4 | C17 | sing | 1.44Å | 1.44Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | N7 | sing | 1.47Å | 1.47Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C | N | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N4 | C10 | sing | 1.38Å | 1.34Å | |
| C10 | N5 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| N7 | C26 | sing | 1.47Å | 1.47Å | |
| N7 | C15 | sing | 1.47Å | 1.46Å | |
| N5 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C9 | sing | 1.35Å | 1.39Å | Aromatic |
| N3 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| C2 | O | doub | 1.21Å | 1.23Å | |
| C9 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| O7 | C27 | doub | 1.21Å | 1.31Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| C27 | O8 | sing | 1.34Å | 1.21Å | |
| C11 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C13 | sing | 1.43Å | 1.41Å | |
| C8 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | C13 | trip | 1.17Å | 1.19Å | |
| C14 | C15 | sing | 1.47Å | 1.47Å | |
| C12 | N6 | sing | 1.33Å | 1.33Å | Aromatic |
| C12 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| N2 | C5 | sing | 1.47Å | 1.46Å | |
| O1 | C5 | sing | 1.45Å | 1.42Å | |
| O1 | C4 | sing | 1.44Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C4 | C7 | sing | 1.55Å | 1.53Å | |
| C6 | C7 | sing | 1.54Å | 1.52Å | |
| C6 | O2 | sing | 1.43Å | 1.42Å | |
| C7 | O3 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| O5 | H5 | sing | 0.97Å | 0.95Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| 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 | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | 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 | 1.08Å | 1.08Å | |
| C24 | H29 | sing | 1.08Å | 1.08Å | |
| C26 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| N12 | H32 | sing | 0.97Å | 1.00Å | |
| N12 | H33 | sing | 0.97Å | 1.00Å | |
| O2 | H35 | sing | 0.97Å | 0.95Å | |
| O6 | H36 | sing | 0.97Å | 0.95Å | |
| O8 | H37 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N12 | C25 | C22 | 123.8° | 120.8° |
| N12 | C25 | N11 | 118.4° | 120.7° |
| C25 | N12 | H32 | 109.5° | 120.0° |
| C25 | N12 | H33 | 109.5° | 120.1° |
| C22 | N9 | C21 | 103.7° | 109.5° |
| N9 | C22 | C25 | 132.5° | 134.7° |
| N9 | C22 | C23 | 110.7° | 107.2° |
| N9 | C21 | N8 | 113.9° | 109.9° |
| N9 | C21 | H28 | 123.0° | 125.0° |
| C22 | C25 | N11 | 117.7° | 118.5° |
| C25 | C22 | C23 | 116.8° | 118.2° |
| C25 | N11 | C24 | 118.8° | 121.2° |
| C22 | C23 | N8 | 105.9° | 106.0° |
| C22 | C23 | N10 | 126.8° | 119.1° |
| C21 | N8 | C23 | 105.8° | 107.5° |
| C21 | N8 | C18 | 128.5° | 126.2° |
| N8 | C21 | H28 | 123.0° | 125.1° |
| O5 | C19 | C20 | 113.2° | 110.5° |
| O5 | C19 | C18 | 108.5° | 110.5° |
| C19 | O5 | H5 | 109.5° | 114.0° |
| O5 | C19 | H26 | 111.6° | 110.4° |
| C20 | C19 | C18 | 103.3° | 104.0° |
| C19 | C20 | O6 | 109.9° | 110.5° |
| C19 | C20 | C17 | 102.7° | 104.1° |
| C20 | C19 | H26 | 109.9° | 110.5° |
| C19 | C20 | H27 | 110.1° | 110.5° |
| C19 | C18 | N8 | 113.9° | 110.5° |
| C19 | C18 | O4 | 107.7° | 104.8° |
| C19 | C18 | H25 | 107.9° | 110.4° |
| C18 | C19 | H26 | 110.0° | 110.7° |
| N11 | C24 | N10 | 128.8° | 122.5° |
| N11 | C24 | H29 | 115.6° | 118.7° |
| O6 | C20 | C17 | 111.7° | 110.5° |
| O6 | C20 | H27 | 111.8° | 110.5° |
| C20 | O6 | H36 | 109.5° | 114.0° |
| N8 | C23 | N10 | 127.3° | 134.9° |
| C23 | N8 | C18 | 125.7° | 126.3° |
| C23 | N10 | C24 | 111.2° | 120.6° |
| N8 | C18 | O4 | 109.0° | 110.4° |
| N8 | C18 | H25 | 108.9° | 110.3° |
| C20 | C17 | O4 | 103.5° | 104.8° |
| C20 | C17 | C16 | 115.6° | 110.4° |
| C20 | C17 | H24 | 108.9° | 110.4° |
| C17 | C20 | H27 | 110.3° | 110.5° |
| N10 | C24 | H29 | 115.6° | 118.8° |
| C18 | O4 | C17 | 106.9° | 105.3° |
| O4 | C18 | H25 | 109.4° | 110.3° |
| O4 | C17 | C16 | 109.8° | 110.3° |
| O4 | C17 | H24 | 110.0° | 110.3° |
| C17 | C16 | N7 | 112.2° | 109.5° |
| C17 | C16 | H22 | 108.8° | 109.5° |
| C17 | C16 | H23 | 108.8° | 109.5° |
| C16 | C17 | H24 | 108.9° | 110.4° |
| C16 | N7 | C26 | 115.3° | 111.0° |
| C16 | N7 | C15 | 115.4° | 111.0° |
| N7 | C16 | H22 | 108.8° | 109.4° |
| N7 | C16 | H23 | 108.8° | 109.5° |
| C1 | C | N | 108.5° | 109.5° |
| C | C1 | C2 | 112.4° | 109.5° |
| C | C1 | H3 | 108.7° | 109.5° |
| C | C1 | H4 | 108.7° | 109.5° |
| C1 | C | H17 | 109.7° | 109.5° |
| C1 | C | H18 | 109.7° | 109.5° |
| C | N | H14 | 109.5° | 111.0° |
| C | N | H15 | 109.5° | 111.0° |
| N | C | H17 | 109.7° | 109.5° |
| N | C | H18 | 109.7° | 109.5° |
| C1 | C2 | N1 | 115.5° | 120.0° |
| C1 | C2 | O | 121.4° | 120.0° |
| C2 | C1 | H3 | 108.7° | 109.5° |
| C2 | C1 | H4 | 108.7° | 109.5° |
| N4 | C10 | N5 | 118.4° | 120.8° |
| N4 | C10 | C9 | 124.0° | 120.7° |
| C10 | N4 | H12 | 109.5° | 120.0° |
| C10 | N4 | H13 | 109.4° | 120.0° |
| N5 | C10 | C9 | 117.6° | 118.5° |
| C10 | N5 | C11 | 118.9° | 121.2° |
| C10 | C9 | N3 | 131.9° | 134.5° |
| C10 | C9 | C12 | 116.9° | 118.1° |
| C26 | N7 | C15 | 111.8° | 111.0° |
| N7 | C26 | C27 | 119.7° | 109.5° |
| N7 | C26 | H30 | 106.9° | 109.5° |
| N7 | C26 | H31 | 106.9° | 109.5° |
| N7 | C15 | C14 | 114.2° | 109.5° |
| N7 | C15 | H20 | 108.3° | 109.4° |
| N7 | C15 | H21 | 108.3° | 109.5° |
| N5 | C11 | N6 | 128.8° | 122.5° |
| N5 | C11 | H19 | 115.6° | 118.7° |
| C9 | N3 | C8 | 103.6° | 109.5° |
| N3 | C9 | C12 | 111.2° | 107.4° |
| N3 | C8 | C13 | 124.1° | 125.2° |
| N3 | C8 | N2 | 113.6° | 109.6° |
| N1 | C2 | O | 123.1° | 120.0° |
| C2 | N1 | C3 | 123.4° | 120.0° |
| C2 | N1 | H1 | 118.3° | 120.0° |
| C9 | C12 | N6 | 126.7° | 119.1° |
| C9 | C12 | N2 | 105.8° | 106.2° |
| C26 | C27 | O7 | 116.4° | 120.0° |
| C26 | C27 | O8 | 120.7° | 120.0° |
| C27 | C26 | H30 | 106.8° | 109.5° |
| C27 | C26 | H31 | 106.9° | 109.4° |
| O7 | C27 | O8 | 122.9° | 120.0° |
| N1 | C3 | C4 | 113.5° | 109.5° |
| C3 | N1 | H1 | 118.3° | 120.0° |
| N1 | C3 | H9 | 108.4° | 109.5° |
| N1 | C3 | H10 | 108.4° | 109.5° |
| C27 | O8 | H37 | 109.5° | 117.0° |
| C11 | N6 | C12 | 111.1° | 120.7° |
| N6 | C11 | H19 | 115.6° | 118.8° |
| C13 | C8 | N2 | 122.2° | 125.2° |
| C8 | C13 | C14 | 172.4° | 180.0° |
| C8 | N2 | C12 | 105.8° | 107.3° |
| C8 | N2 | C5 | 129.0° | 126.3° |
| C13 | C14 | C15 | 174.6° | 179.9° |
| C14 | C15 | H20 | 108.3° | 109.5° |
| C14 | C15 | H21 | 108.2° | 109.5° |
| N6 | C12 | N2 | 127.5° | 134.7° |
| C12 | N2 | C5 | 125.2° | 126.3° |
| N2 | C5 | O1 | 110.7° | 110.4° |
| N2 | C5 | C6 | 116.6° | 110.4° |
| N2 | C5 | H6 | 107.9° | 110.4° |
| C5 | O1 | C4 | 108.9° | 105.3° |
| O1 | C5 | C6 | 105.8° | 104.8° |
| O1 | C5 | H6 | 108.4° | 110.3° |
| O1 | C4 | C3 | 108.2° | 110.4° |
| O1 | C4 | C7 | 105.4° | 104.8° |
| O1 | C4 | H8 | 110.1° | 110.4° |
| C3 | C4 | C7 | 114.9° | 110.5° |
| C3 | C4 | H8 | 109.1° | 110.4° |
| C4 | C3 | H9 | 108.5° | 109.5° |
| C4 | C3 | H10 | 108.4° | 109.5° |
| C5 | C6 | C7 | 99.3° | 104.1° |
| C5 | C6 | O2 | 111.7° | 110.5° |
| C6 | C5 | H6 | 107.1° | 110.4° |
| C5 | C6 | H7 | 110.7° | 110.5° |
| C4 | C7 | C6 | 101.8° | 104.2° |
| C4 | C7 | O3 | 109.9° | 110.5° |
| C4 | C7 | H2 | 111.1° | 110.5° |
| C7 | C4 | H8 | 109.0° | 110.2° |
| C7 | C6 | O2 | 111.5° | 110.5° |
| C6 | C7 | O3 | 109.7° | 110.5° |
| C6 | C7 | H2 | 111.2° | 110.5° |
| C7 | C6 | H7 | 110.7° | 110.6° |
| O2 | C6 | H7 | 112.2° | 110.5° |
| C6 | O2 | H35 | 109.5° | 114.0° |
| O3 | C7 | H2 | 112.7° | 110.4° |
| C7 | O3 | H11 | 109.5° | 114.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.4° |
| H12 | N4 | H13 | 109.5° | 120.0° |
| H14 | N | H15 | 109.5° | 111.1° |
| H17 | C | H18 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.5° | 109.4° |
| H22 | C16 | H23 | 109.4° | 109.5° |
| H30 | C26 | H31 | 109.5° | 109.5° |
| H32 | N12 | H33 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C25 | C22 | N9 | 0.3° | 0.5° |
| N12 | C25 | C22 | N11 | 178.0° | 180.0° |
| N12 | C25 | C22 | C23 | 177.7° | 179.9° |
| N12 | C25 | N11 | C24 | 178.3° | 179.9° |
| C25 | N12 | H32 | H33 | 120.0° | 179.9° |
| N9 | C22 | C25 | C23 | 177.5° | 179.6° |
| N9 | C22 | C25 | N11 | 177.8° | 179.5° |
| C22 | N9 | C21 | N8 | 0.5° | 0.0° |
| N9 | C22 | C23 | N8 | 0.8° | 0.4° |
| N9 | C22 | C23 | N10 | 179.2° | 179.6° |
| C22 | N9 | C21 | H28 | 179.5° | 179.8° |
| C21 | N9 | C22 | C25 | 176.8° | 179.9° |
| C21 | N9 | C22 | C23 | 0.8° | 0.3° |
| N9 | C21 | N8 | H28 | 180.0° | 179.8° |
| N9 | C21 | N8 | C23 | 0.1° | 0.2° |
| N9 | C21 | N8 | C18 | 178.5° | 179.8° |
| C22 | C25 | N11 | C24 | 0.2° | 0.0° |
| C25 | C22 | C23 | N8 | 177.2° | 179.9° |
| C25 | C22 | C23 | N10 | 1.2° | 0.1° |
| C22 | C25 | N12 | H32 | 178.0° | 0.0° |
| C22 | C25 | N12 | H33 | 62.0° | 179.9° |
| N11 | C25 | C22 | C23 | 0.3° | 0.1° |
| C25 | N11 | C24 | N10 | 0.1° | 0.1° |
| C25 | N11 | C24 | H29 | 179.9° | 179.9° |
| N11 | C25 | N12 | H32 | 0.0° | 180.0° |
| N11 | C25 | N12 | H33 | 120.0° | 0.1° |
| C22 | C23 | N8 | C21 | 0.4° | 0.4° |
| C22 | C23 | N8 | N10 | 178.4° | 179.9° |
| C22 | C23 | N8 | C18 | 178.1° | 179.7° |
| C22 | C23 | N10 | C24 | 1.3° | 0.0° |
| C21 | N8 | C18 | C19 | 61.3° | 91.9° |
| C21 | N8 | C23 | C18 | 178.5° | 180.0° |
| C21 | N8 | C23 | N10 | 178.8° | 179.6° |
| C21 | N8 | C18 | O4 | 59.0° | 23.6° |
| C21 | N8 | C18 | H25 | 178.4° | 145.8° |
| O5 | C19 | C20 | C18 | 117.1° | 118.6° |
| O5 | C19 | C20 | H26 | 125.6° | 122.6° |
| O5 | C19 | C18 | H26 | 122.3° | 122.6° |
| O5 | C19 | C20 | O6 | 23.3° | 0.0° |
| O5 | C19 | C18 | N8 | 117.0° | 98.5° |
| O5 | C19 | C20 | C17 | 95.7° | 118.6° |
| O5 | C19 | C18 | O4 | 122.0° | 142.6° |
| O5 | C19 | C18 | H25 | 4.0° | 23.8° |
| O5 | C19 | C20 | H27 | 146.9° | 122.7° |
| C20 | C19 | C18 | H26 | 117.3° | 118.7° |
| C19 | C20 | O6 | C17 | 113.3° | 114.7° |
| C19 | C20 | O6 | H27 | 122.6° | 122.7° |
| C20 | C19 | C18 | N8 | 122.6° | 142.9° |
| C19 | C20 | C17 | H27 | 117.2° | 118.7° |
| C20 | C19 | C18 | O4 | 1.6° | 24.0° |
| C19 | C20 | C17 | O4 | 37.3° | 24.0° |
| C19 | C20 | C17 | C16 | 157.3° | 142.8° |
| C20 | C19 | O5 | H5 | 180.0° | 61.5° |
| C19 | C20 | C17 | H24 | 79.8° | 94.9° |
| C20 | C19 | C18 | H25 | 116.4° | 94.8° |
| C19 | C20 | O6 | H36 | 180.0° | 61.5° |
| C18 | C19 | C20 | O6 | 140.4° | 118.7° |
| C19 | C18 | N8 | C23 | 116.9° | 88.1° |
| C19 | C18 | N8 | O4 | 120.3° | 115.5° |
| C19 | C18 | N8 | H25 | 120.4° | 122.3° |
| C18 | C19 | C20 | C17 | 21.4° | 0.0° |
| C19 | C18 | O4 | H25 | 117.0° | 118.8° |
| C19 | C18 | O4 | C17 | 25.9° | 40.5° |
| C18 | C19 | O5 | H5 | 65.9° | 176.1° |
| C18 | C19 | C20 | H27 | 96.0° | 118.7° |
| N11 | C24 | N10 | C23 | 0.7° | 0.1° |
| N11 | C24 | N10 | H29 | 180.0° | 179.9° |
| O6 | C20 | C17 | H27 | 125.0° | 122.7° |
| O6 | C20 | C17 | O4 | 155.1° | 142.6° |
| O6 | C20 | C17 | C16 | 84.9° | 98.6° |
| O6 | C20 | C17 | H24 | 38.0° | 23.8° |
| O6 | C20 | C19 | H26 | 102.2° | 122.5° |
| N8 | C23 | N10 | C24 | 176.7° | 179.9° |
| C23 | N8 | C18 | O4 | 122.8° | 156.5° |
| C23 | N8 | C18 | H25 | 3.5° | 34.2° |
| C23 | N8 | C21 | H28 | 179.9° | 180.0° |
| N10 | C23 | N8 | C18 | 0.3° | 0.4° |
| C23 | N10 | C24 | H29 | 179.2° | 180.0° |
| N8 | C18 | O4 | H25 | 119.0° | 122.2° |
| N8 | C18 | O4 | C17 | 150.0° | 159.5° |
| N8 | C18 | C19 | H26 | 5.3° | 24.2° |
| C18 | N8 | C21 | H28 | 1.5° | 0.0° |
| C20 | C17 | O4 | C18 | 39.9° | 40.5° |
| C20 | C17 | O4 | C16 | 124.0° | 118.9° |
| C20 | C17 | O4 | H24 | 116.2° | 118.9° |
| C20 | C17 | C16 | H24 | 122.9° | 122.4° |
| C20 | C17 | C16 | N7 | 179.5° | 176.1° |
| C20 | C17 | C16 | H22 | 60.0° | 56.1° |
| C20 | C17 | C16 | H23 | 59.1° | 63.9° |
| C17 | C20 | C19 | H26 | 138.7° | 118.8° |
| C17 | C20 | O6 | H36 | 66.7° | 176.2° |
| C18 | O4 | C17 | C16 | 163.8° | 159.3° |
| C18 | O4 | C17 | H24 | 76.4° | 78.4° |
| O4 | C18 | C19 | H26 | 115.7° | 94.7° |
| O4 | C17 | C16 | H24 | 120.5° | 122.2° |
| O4 | C17 | C16 | N7 | 63.0° | 68.5° |
| O4 | C17 | C16 | H22 | 176.6° | 171.5° |
| O4 | C17 | C16 | H23 | 57.5° | 51.5° |
| C17 | O4 | C18 | H25 | 91.1° | 78.3° |
| O4 | C17 | C20 | H27 | 80.0° | 94.7° |
| C17 | C16 | N7 | H22 | 120.4° | 120.0° |
| C17 | C16 | N7 | H23 | 120.4° | 120.1° |
| C17 | C16 | N7 | C26 | 142.9° | 73.4° |
| C17 | C16 | N7 | C15 | 84.4° | 162.6° |
| C17 | C16 | H22 | H23 | 118.7° | 120.0° |
| C16 | C17 | C20 | H27 | 40.1° | 24.1° |
| C16 | N7 | C26 | C15 | 134.4° | 124.0° |
| C16 | N7 | C26 | C27 | 68.2° | 58.1° |
| C16 | N7 | C15 | C14 | 74.9° | 172.4° |
| C16 | N7 | C15 | H20 | 45.8° | 67.5° |
| C16 | N7 | C15 | H21 | 164.4° | 52.4° |
| N7 | C16 | H22 | H23 | 118.8° | 120.0° |
| N7 | C16 | C17 | H24 | 57.5° | 53.7° |
| C16 | N7 | C26 | H30 | 53.2° | 178.1° |
| C16 | N7 | C26 | H31 | 170.3° | 61.9° |
| C1 | C | N | H17 | 119.8° | 120.0° |
| C1 | C | N | H18 | 119.8° | 120.0° |
| C | C1 | C2 | H3 | 120.4° | 120.0° |
| C | C1 | C2 | H4 | 120.4° | 120.0° |
| C | C1 | C2 | N1 | 177.7° | 180.0° |
| C | C1 | C2 | O | 2.8° | 0.0° |
| C | C1 | H3 | H4 | 118.6° | 120.0° |
| C1 | C | N | H14 | 180.0° | 180.0° |
| C1 | C | N | H15 | 60.0° | 56.0° |
| C1 | C | H17 | H18 | 120.4° | 120.0° |
| N | C | C1 | C2 | 73.5° | 180.0° |
| N | C | C1 | H3 | 166.1° | 60.0° |
| N | C | C1 | H4 | 46.9° | 60.0° |
| C | N | H14 | H15 | 120.0° | 123.9° |
| N | C | H17 | H18 | 120.4° | 120.0° |
| C1 | C2 | N1 | O | 179.5° | 179.9° |
| C1 | C2 | N1 | C3 | 179.9° | 180.0° |
| C1 | C2 | N1 | H1 | 0.1° | 0.3° |
| C2 | C1 | H3 | H4 | 118.7° | 120.0° |
| C2 | C1 | C | H17 | 166.7° | 60.0° |
| C2 | C1 | C | H18 | 46.3° | 60.0° |
| N4 | C10 | N5 | C9 | 179.4° | 179.9° |
| N4 | C10 | N5 | C11 | 179.4° | 180.0° |
| N4 | C10 | C9 | N3 | 1.6° | 0.1° |
| N4 | C10 | C9 | C12 | 179.3° | 180.0° |
| C10 | N4 | H12 | H13 | 120.0° | 180.0° |
| N5 | C10 | C9 | N3 | 177.8° | 180.0° |
| N5 | C10 | C9 | C12 | 0.1° | 0.0° |
| C10 | N5 | C11 | N6 | 0.1° | 0.1° |
| N5 | C10 | N4 | H12 | 0.0° | 0.1° |
| N5 | C10 | N4 | H13 | 120.0° | 180.0° |
| C10 | N5 | C11 | H19 | 179.9° | 179.9° |
| C9 | C10 | N5 | C11 | 0.1° | 0.1° |
| C10 | C9 | N3 | C12 | 177.8° | 180.0° |
| C10 | C9 | N3 | C8 | 177.4° | 179.9° |
| C10 | C9 | C12 | N6 | 0.1° | 0.0° |
| C10 | C9 | C12 | N2 | 178.4° | 180.0° |
| C9 | C10 | N4 | H12 | 179.4° | 180.0° |
| C9 | C10 | N4 | H13 | 59.4° | 0.0° |
| N7 | C26 | C27 | H30 | 121.5° | 120.0° |
| N7 | C26 | C27 | H31 | 121.4° | 120.0° |
| N7 | C26 | C27 | O7 | 10.0° | 3.6° |
| N7 | C26 | C27 | O8 | 170.4° | 176.4° |
| C26 | N7 | C15 | C14 | 150.7° | 63.6° |
| C26 | N7 | C15 | H20 | 88.6° | 56.4° |
| C26 | N7 | C15 | H21 | 30.1° | 176.3° |
| C26 | N7 | C16 | H22 | 96.7° | 166.7° |
| C26 | N7 | C16 | H23 | 22.5° | 46.7° |
| N7 | C26 | H30 | H31 | 115.4° | 120.1° |
| C15 | N7 | C26 | C27 | 66.2° | 65.9° |
| N7 | C15 | C14 | C13 | 68.3° | 162.1° |
| N7 | C15 | C14 | H20 | 120.7° | 120.0° |
| N7 | C15 | C14 | H21 | 120.7° | 120.0° |
| N7 | C15 | H20 | H21 | 117.8° | 119.9° |
| C15 | N7 | C16 | H22 | 36.1° | 42.7° |
| C15 | N7 | C16 | H23 | 155.2° | 77.3° |
| C15 | N7 | C26 | H30 | 172.4° | 54.1° |
| C15 | N7 | C26 | H31 | 55.3° | 174.1° |
| N5 | C11 | N6 | H19 | 180.0° | 180.0° |
| N5 | C11 | N6 | C12 | 0.1° | 0.0° |
| C9 | N3 | C8 | C13 | 176.6° | 180.0° |
| C9 | N3 | C8 | N2 | 0.9° | 0.2° |
| N3 | C9 | C12 | N6 | 178.3° | 180.0° |
| N3 | C9 | C12 | N2 | 0.2° | 0.0° |
| C8 | N3 | C9 | C12 | 0.4° | 0.1° |
| N3 | C8 | C13 | N2 | 177.3° | 179.7° |
| N3 | C8 | C13 | C14 | 5.3° | 102.2° |
| N3 | C8 | N2 | C12 | 1.1° | 0.2° |
| N3 | C8 | N2 | C5 | 177.8° | 179.8° |
| C2 | N1 | C3 | H1 | 180.0° | 179.6° |
| C2 | N1 | C3 | C4 | 80.0° | 179.7° |
| N1 | C2 | C1 | H3 | 61.9° | 60.0° |
| N1 | C2 | C1 | H4 | 57.3° | 60.0° |
| C2 | N1 | C3 | H9 | 159.4° | 59.6° |
| C2 | N1 | C3 | H10 | 40.6° | 60.3° |
| O | C2 | N1 | C3 | 0.6° | 0.1° |
| O | C2 | N1 | H1 | 179.4° | 179.7° |
| O | C2 | C1 | H3 | 117.7° | 120.0° |
| O | C2 | C1 | H4 | 123.2° | 120.0° |
| C9 | C12 | N6 | C11 | 0.1° | 0.0° |
| C9 | C12 | N2 | C8 | 0.7° | 0.1° |
| C9 | C12 | N6 | N2 | 178.2° | 180.0° |
| C9 | C12 | N2 | C5 | 178.2° | 179.8° |
| C26 | C27 | O7 | O8 | 179.6° | 180.0° |
| C27 | C26 | H30 | H31 | 115.4° | 119.9° |
| C26 | C27 | O8 | H37 | 179.6° | 180.0° |
| O7 | C27 | C26 | H30 | 131.4° | 116.4° |
| O7 | C27 | C26 | H31 | 111.5° | 123.6° |
| O7 | C27 | O8 | H37 | 0.0° | 0.0° |
| N1 | C3 | C4 | O1 | 65.0° | 66.5° |
| N1 | C3 | C4 | H9 | 120.6° | 120.1° |
| N1 | C3 | C4 | H10 | 120.6° | 120.0° |
| N1 | C3 | C4 | C7 | 177.5° | 178.1° |
| N1 | C3 | C4 | H8 | 54.8° | 55.9° |
| N1 | C3 | H9 | H10 | 118.1° | 120.0° |
| O8 | C27 | C26 | H30 | 48.9° | 63.6° |
| O8 | C27 | C26 | H31 | 68.2° | 56.4° |
| C11 | N6 | C12 | N2 | 178.1° | 180.0° |
| C8 | C13 | C14 | C15 | 175.2° | 179.8° |
| C13 | C8 | N2 | C12 | 176.5° | 180.0° |
| C13 | C8 | N2 | C5 | 4.7° | 0.0° |
| N2 | C8 | C13 | C14 | 177.3° | 78.1° |
| C8 | N2 | C12 | N6 | 177.8° | 179.9° |
| C8 | N2 | C12 | C5 | 178.9° | 180.0° |
| C8 | N2 | C5 | O1 | 64.1° | 43.5° |
| C8 | N2 | C5 | C6 | 56.9° | 71.9° |
| C8 | N2 | C5 | H6 | 177.4° | 165.7° |
| C13 | C14 | C15 | H20 | 170.9° | 77.9° |
| C13 | C14 | C15 | H21 | 52.3° | 42.1° |
| C14 | C15 | H20 | H21 | 117.8° | 120.1° |
| N6 | C12 | N2 | C5 | 3.3° | 0.1° |
| C12 | N6 | C11 | H19 | 179.9° | 180.0° |
| C12 | N2 | C5 | O1 | 117.3° | 136.5° |
| C12 | N2 | C5 | C6 | 121.7° | 108.2° |
| C12 | N2 | C5 | H6 | 1.2° | 14.2° |
| N2 | C5 | O1 | C6 | 127.2° | 118.9° |
| N2 | C5 | O1 | H6 | 118.2° | 122.3° |
| N2 | C5 | O1 | C4 | 149.1° | 159.3° |
| N2 | C5 | C6 | H6 | 120.9° | 122.4° |
| N2 | C5 | C6 | C7 | 163.1° | 142.8° |
| N2 | C5 | C6 | O2 | 79.2° | 98.6° |
| N2 | C5 | C6 | H7 | 46.7° | 24.1° |
| C5 | O1 | C4 | C3 | 118.1° | 159.3° |
| O1 | C5 | C6 | H6 | 115.5° | 118.8° |
| C5 | O1 | C4 | C7 | 5.3° | 40.4° |
| O1 | C5 | C6 | C7 | 39.5° | 24.0° |
| O1 | C5 | C6 | O2 | 157.3° | 142.6° |
| O1 | C5 | C6 | H7 | 76.9° | 94.7° |
| C5 | O1 | C4 | H8 | 122.7° | 78.3° |
| O1 | C4 | C3 | C7 | 117.4° | 115.4° |
| O1 | C4 | C3 | H8 | 119.8° | 122.3° |
| C4 | O1 | C5 | C6 | 21.9° | 40.4° |
| O1 | C4 | C7 | H8 | 118.1° | 118.8° |
| O1 | C4 | C7 | C6 | 30.0° | 23.9° |
| O1 | C4 | C7 | O3 | 86.2° | 142.6° |
| O1 | C4 | C7 | H2 | 148.4° | 94.9° |
| C4 | O1 | C5 | H6 | 92.7° | 78.4° |
| O1 | C4 | C3 | H9 | 55.6° | 53.6° |
| O1 | C4 | C3 | H10 | 174.4° | 173.6° |
| C3 | C4 | C7 | H8 | 122.8° | 122.3° |
| C3 | C4 | C7 | C6 | 89.1° | 142.8° |
| C3 | C4 | C7 | O3 | 154.7° | 98.5° |
| C4 | C3 | N1 | H1 | 100.0° | 0.0° |
| C3 | C4 | C7 | H2 | 29.3° | 24.1° |
| C4 | C3 | H9 | H10 | 118.1° | 120.0° |
| C5 | C6 | C7 | C4 | 41.1° | 0.1° |
| C5 | C6 | C7 | O2 | 117.9° | 118.6° |
| C5 | C6 | C7 | H7 | 116.4° | 118.7° |
| C5 | C6 | O2 | H7 | 125.0° | 122.6° |
| C5 | C6 | C7 | O3 | 75.2° | 118.6° |
| C5 | C6 | C7 | H2 | 159.4° | 118.8° |
| C5 | C6 | O2 | H35 | 180.0° | 179.9° |
| C4 | C7 | C6 | O3 | 116.3° | 118.7° |
| C4 | C7 | C6 | H2 | 118.3° | 118.8° |
| C4 | C7 | C6 | O2 | 159.0° | 118.7° |
| C4 | C7 | O3 | H2 | 124.5° | 122.6° |
| C4 | C7 | C6 | H7 | 75.3° | 118.6° |
| C7 | C4 | C3 | H9 | 61.9° | 61.9° |
| C7 | C4 | C3 | H10 | 56.9° | 58.1° |
| C4 | C7 | O3 | H11 | 180.0° | 178.1° |
| C7 | C6 | O2 | H7 | 124.9° | 122.7° |
| C6 | C7 | O3 | H2 | 124.4° | 122.6° |
| C7 | C6 | C5 | H6 | 76.0° | 94.8° |
| C6 | C7 | C4 | H8 | 148.1° | 94.9° |
| C6 | C7 | O3 | H11 | 68.9° | 63.3° |
| C7 | C6 | O2 | H35 | 69.9° | 65.3° |
| O2 | C6 | C7 | O3 | 42.7° | 0.0° |
| O2 | C6 | C7 | H2 | 82.6° | 122.5° |
| O2 | C6 | C5 | H6 | 41.7° | 23.8° |
| O3 | C7 | C6 | H7 | 168.4° | 122.7° |
| O3 | C7 | C4 | H8 | 31.9° | 23.8° |
| H1 | N1 | C3 | H9 | 20.6° | 120.0° |
| H1 | N1 | C3 | H10 | 139.4° | 120.0° |
| H2 | C7 | C6 | H7 | 43.1° | 0.2° |
| H2 | C7 | C4 | H8 | 93.5° | 146.4° |
| H2 | C7 | O3 | H11 | 55.6° | 59.3° |
| H3 | C1 | C | H17 | 46.2° | 180.0° |
| H3 | C1 | C | H18 | 74.1° | 60.0° |
| H4 | C1 | C | H17 | 72.9° | 60.0° |
| H4 | C1 | C | H18 | 166.8° | 180.0° |
| H5 | O5 | C19 | H26 | 55.3° | 61.1° |
| H6 | C5 | C6 | H7 | 167.6° | 146.5° |
| H7 | C6 | O2 | H35 | 55.0° | 57.4° |
| H8 | C4 | C3 | H9 | 175.4° | 175.9° |
| H8 | C4 | C3 | H10 | 65.8° | 64.1° |
| H14 | N | C | H17 | 60.2° | 60.0° |
| H14 | N | C | H18 | 60.2° | 60.0° |
| H15 | N | C | H17 | 179.8° | 176.0° |
| H15 | N | C | H18 | 59.8° | 64.0° |
| H22 | C16 | C17 | H24 | 62.9° | 66.3° |
| H23 | C16 | C17 | H24 | 178.0° | 173.7° |
| H24 | C17 | C20 | H27 | 163.0° | 146.5° |
| H25 | C18 | C19 | H26 | 126.3° | 146.4° |
| H26 | C19 | C20 | H27 | 21.4° | 0.2° |
| H27 | C20 | O6 | H36 | 57.5° | 61.2° |
