896
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C21 | doub | 1.24Å | 1.37Å | |
| C21 | N2 | sing | 1.41Å | 1.27Å | |
| N2 | C6 | sing | 1.46Å | 1.55Å | |
| C6 | C5 | sing | 1.49Å | 1.49Å | |
| N2 | C22 | sing | 1.46Å | 1.53Å | |
| C22 | C24 | sing | 1.52Å | 1.44Å | |
| C22 | C23 | sing | 1.52Å | 1.56Å | |
| C21 | C17 | sing | 1.45Å | 1.49Å | |
| C17 | C16 | sing | 1.40Å | 1.44Å | |
| C16 | C14 | doub | 1.39Å | 1.35Å | |
| C14 | C15 | sing | 1.39Å | 1.26Å | |
| C15 | C19 | doub | 1.39Å | 1.35Å | |
| C19 | C20 | sing | 1.49Å | 1.44Å | |
| C17 | C18 | doub | 1.39Å | 1.32Å | |
| C19 | C18 | sing | 1.39Å | 1.51Å | |
| C14 | O3 | sing | 1.37Å | 1.42Å | |
| O3 | C1 | sing | 1.42Å | 1.50Å | |
| C1 | C7 | sing | 1.53Å | 1.56Å | |
| C7 | C8 | sing | 1.52Å | 1.53Å | |
| C7 | N3 | sing | 1.45Å | 1.40Å | |
| N3 | C9 | sing | 1.38Å | 1.35Å | |
| C9 | C10 | sing | 1.40Å | 1.35Å | |
| C10 | C11 | doub | 1.39Å | 1.46Å | |
| C11 | N4 | sing | 1.35Å | 1.37Å | |
| N4 | C12 | doub | 1.35Å | 1.25Å | |
| C9 | C13 | doub | 1.40Å | 1.45Å | |
| C12 | C13 | sing | 1.39Å | 1.39Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.10Å | 1.10Å | |
| C5 | H5C1 | sing | 1.09Å | 1.10Å | |
| C5 | H5C2 | sing | 1.10Å | 1.10Å | |
| C5 | H5C3 | sing | 1.10Å | 1.10Å | |
| C24 | H241 | sing | 1.10Å | 1.10Å | |
| C24 | H242 | sing | 1.10Å | 1.10Å | |
| C24 | H243 | sing | 1.10Å | 1.10Å | |
| C23 | H231 | sing | 1.10Å | 1.10Å | |
| C23 | H232 | sing | 1.10Å | 1.10Å | |
| C23 | H233 | sing | 1.10Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| C20 | H203 | sing | 1.10Å | 1.10Å | |
| C1 | H1C1 | sing | 1.09Å | 1.10Å | |
| C1 | H1C2 | sing | 1.10Å | 1.10Å | |
| C7 | H7 | sing | 1.10Å | 1.10Å | |
| C8 | H8C1 | sing | 1.09Å | 1.10Å | |
| C8 | H8C2 | sing | 1.10Å | 1.10Å | |
| C8 | H8C3 | sing | 1.10Å | 1.10Å | |
| N3 | H3 | sing | 1.01Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C21 | N2 | 123.1° | 124.1° |
| O2 | C21 | C17 | 110.4° | 116.9° |
| C21 | N2 | C6 | 117.6° | 122.1° |
| C21 | N2 | C22 | 122.9° | 122.2° |
| N2 | C21 | C17 | 126.3° | 118.9° |
| N2 | C6 | C5 | 109.8° | 111.1° |
| C6 | N2 | C22 | 117.9° | 115.7° |
| N2 | C6 | H6C1 | 109.4° | 107.7° |
| N2 | C6 | H6C2 | 109.3° | 107.7° |
| C5 | C6 | H6C1 | 109.4° | 110.5° |
| C5 | C6 | H6C2 | 109.3° | 110.8° |
| C6 | C5 | H5C1 | 109.5° | 110.9° |
| C6 | C5 | H5C2 | 109.5° | 110.8° |
| C6 | C5 | H5C3 | 109.5° | 109.8° |
| N2 | C22 | C24 | 108.3° | 109.1° |
| N2 | C22 | C23 | 108.3° | 108.9° |
| N2 | C22 | H22 | 113.0° | 108.0° |
| C24 | C22 | C23 | 114.8° | 111.7° |
| C24 | C22 | H22 | 106.3° | 109.6° |
| C22 | C24 | H241 | 109.5° | 110.9° |
| C22 | C24 | H242 | 109.5° | 111.5° |
| C22 | C24 | H243 | 109.5° | 110.8° |
| C23 | C22 | H22 | 106.4° | 109.5° |
| C22 | C23 | H231 | 109.5° | 110.7° |
| C22 | C23 | H232 | 109.5° | 110.9° |
| C22 | C23 | H233 | 109.4° | 111.5° |
| C21 | C17 | C16 | 120.6° | 120.0° |
| C21 | C17 | C18 | 118.7° | 120.0° |
| C17 | C16 | C14 | 115.1° | 119.7° |
| C16 | C17 | C18 | 120.8° | 120.0° |
| C17 | C16 | H16 | 122.5° | 120.2° |
| C16 | C14 | C15 | 125.2° | 120.6° |
| C16 | C14 | O3 | 109.0° | 119.7° |
| C14 | C16 | H16 | 122.4° | 120.1° |
| C14 | C15 | C19 | 125.6° | 119.7° |
| C15 | C14 | O3 | 125.8° | 119.7° |
| C14 | C15 | H15 | 117.2° | 120.2° |
| C15 | C19 | C20 | 131.0° | 119.9° |
| C15 | C19 | C18 | 112.7° | 120.0° |
| C19 | C15 | H15 | 117.2° | 120.1° |
| C20 | C19 | C18 | 116.3° | 120.0° |
| C19 | C20 | H201 | 109.5° | 110.4° |
| C19 | C20 | H202 | 109.5° | 111.2° |
| C19 | C20 | H203 | 109.4° | 111.3° |
| C17 | C18 | C19 | 120.6° | 120.0° |
| C17 | C18 | H18 | 119.7° | 120.1° |
| C19 | C18 | H18 | 119.7° | 119.9° |
| C14 | O3 | C1 | 112.6° | 116.7° |
| O3 | C1 | C7 | 102.3° | 109.3° |
| O3 | C1 | H1C1 | 111.9° | 107.7° |
| O3 | C1 | H1C2 | 113.4° | 108.4° |
| C1 | C7 | C8 | 106.6° | 111.2° |
| C1 | C7 | N3 | 113.2° | 109.6° |
| C7 | C1 | H1C1 | 112.0° | 110.7° |
| C7 | C1 | H1C2 | 113.4° | 111.7° |
| C1 | C7 | H7 | 108.7° | 109.5° |
| C8 | C7 | N3 | 108.7° | 108.8° |
| C8 | C7 | H7 | 113.2° | 109.6° |
| C7 | C8 | H8C1 | 109.5° | 110.9° |
| C7 | C8 | H8C2 | 109.5° | 111.4° |
| C7 | C8 | H8C3 | 109.5° | 110.8° |
| C7 | N3 | C9 | 125.9° | 123.5° |
| N3 | C7 | H7 | 106.5° | 108.0° |
| C7 | N3 | H3 | 104.3° | 117.8° |
| N3 | C9 | C10 | 124.5° | 121.0° |
| N3 | C9 | C13 | 115.9° | 121.1° |
| C9 | N3 | H3 | 104.3° | 118.8° |
| C9 | C10 | C11 | 123.7° | 118.8° |
| C10 | C9 | C13 | 119.5° | 117.9° |
| C9 | C10 | H10 | 118.1° | 120.7° |
| C10 | C11 | N4 | 109.0° | 124.0° |
| C11 | C10 | H10 | 118.2° | 120.5° |
| C10 | C11 | H11 | 125.5° | 120.7° |
| C11 | N4 | C12 | 131.3° | 116.4° |
| N4 | C11 | H11 | 125.5° | 115.2° |
| N4 | C12 | C13 | 121.4° | 124.1° |
| N4 | C12 | H12 | 119.3° | 115.3° |
| C9 | C13 | C12 | 114.7° | 118.8° |
| C9 | C13 | H13 | 122.6° | 120.6° |
| C12 | C13 | H13 | 122.6° | 120.5° |
| C13 | C12 | H12 | 119.3° | 120.7° |
| H6C1 | C6 | H6C2 | 109.7° | 108.8° |
| H5C1 | C5 | H5C2 | 109.4° | 109.3° |
| H5C1 | C5 | H5C3 | 109.5° | 108.0° |
| H5C2 | C5 | H5C3 | 109.5° | 108.0° |
| H241 | C24 | H242 | 109.5° | 108.2° |
| H241 | C24 | H243 | 109.4° | 108.0° |
| H242 | C24 | H243 | 109.5° | 107.4° |
| H231 | C23 | H232 | 109.5° | 108.0° |
| H231 | C23 | H233 | 109.5° | 107.5° |
| H232 | C23 | H233 | 109.5° | 108.2° |
| H201 | C20 | H202 | 109.5° | 108.5° |
| H201 | C20 | H203 | 109.5° | 108.5° |
| H202 | C20 | H203 | 109.5° | 106.8° |
| H1C1 | C1 | H1C2 | 104.1° | 108.8° |
| H8C1 | C8 | H8C2 | 109.5° | 108.2° |
| H8C1 | C8 | H8C3 | 109.4° | 107.9° |
| H8C2 | C8 | H8C3 | 109.5° | 107.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C21 | N2 | C17 | 175.8° | 179.2° |
| O2 | C21 | N2 | C6 | 8.0° | 0.0° |
| O2 | C21 | N2 | C22 | 173.3° | 180.0° |
| O2 | C21 | C17 | C16 | 66.0° | 150.7° |
| O2 | C21 | C17 | C18 | 114.1° | 29.3° |
| C21 | N2 | C6 | C22 | 166.0° | 180.0° |
| C21 | N2 | C6 | C5 | 62.3° | 90.0° |
| C21 | N2 | C22 | C24 | 118.6° | 119.1° |
| C21 | N2 | C22 | C23 | 116.4° | 118.8° |
| N2 | C21 | C17 | C16 | 117.8° | 30.0° |
| N2 | C21 | C17 | C18 | 62.1° | 150.0° |
| C21 | N2 | C6 | H6C1 | 57.7° | 148.8° |
| C21 | N2 | C6 | H6C2 | 177.8° | 31.5° |
| C21 | N2 | C22 | H22 | 1.2° | 0.0° |
| N2 | C6 | C5 | H6C1 | 120.0° | 119.6° |
| N2 | C6 | C5 | H6C2 | 119.9° | 119.7° |
| C6 | N2 | C22 | C24 | 76.2° | 60.9° |
| C6 | N2 | C22 | C23 | 48.8° | 61.2° |
| C6 | N2 | C21 | C17 | 176.2° | 179.2° |
| N2 | C6 | H6C1 | H6C2 | 119.9° | 116.5° |
| C6 | N2 | C22 | H22 | 166.4° | 180.0° |
| N2 | C6 | C5 | H5C1 | 132.1° | 61.4° |
| N2 | C6 | C5 | H5C2 | 12.1° | 60.2° |
| N2 | C6 | C5 | H5C3 | 107.9° | 179.4° |
| C5 | C6 | N2 | C22 | 103.7° | 90.0° |
| C5 | C6 | H6C1 | H6C2 | 119.9° | 121.9° |
| C6 | C5 | H5C1 | H5C2 | 120.0° | 122.5° |
| C6 | C5 | H5C1 | H5C3 | 120.0° | 120.3° |
| C6 | C5 | H5C2 | H5C3 | 120.0° | 120.3° |
| N2 | C22 | C24 | C23 | 121.1° | 120.4° |
| N2 | C22 | C24 | H22 | 121.7° | 118.0° |
| N2 | C22 | C23 | H22 | 121.7° | 117.9° |
| C22 | N2 | C21 | C17 | 11.0° | 0.8° |
| C22 | N2 | C6 | H6C1 | 136.3° | 31.2° |
| C22 | N2 | C6 | H6C2 | 16.2° | 148.4° |
| N2 | C22 | C24 | H241 | 72.8° | 179.0° |
| N2 | C22 | C24 | H242 | 167.2° | 60.4° |
| N2 | C22 | C24 | H243 | 47.2° | 59.2° |
| N2 | C22 | C23 | H231 | 150.0° | 59.0° |
| N2 | C22 | C23 | H232 | 30.0° | 178.8° |
| N2 | C22 | C23 | H233 | 90.0° | 60.6° |
| C24 | C22 | C23 | H22 | 117.2° | 121.6° |
| C22 | C24 | H241 | H242 | 120.0° | 122.5° |
| C22 | C24 | H241 | H243 | 120.0° | 121.5° |
| C22 | C24 | H242 | H243 | 120.0° | 121.5° |
| C24 | C22 | C23 | H231 | 88.9° | 179.5° |
| C24 | C22 | C23 | H232 | 151.1° | 60.6° |
| C24 | C22 | C23 | H233 | 31.1° | 59.9° |
| C23 | C22 | C24 | H241 | 166.1° | 60.5° |
| C23 | C22 | C24 | H242 | 46.1° | 60.0° |
| C23 | C22 | C24 | H243 | 73.9° | 179.6° |
| C22 | C23 | H231 | H232 | 120.0° | 121.6° |
| C22 | C23 | H231 | H233 | 120.0° | 122.0° |
| C22 | C23 | H232 | H233 | 120.0° | 122.5° |
| C21 | C17 | C16 | C18 | 179.9° | 180.0° |
| C21 | C17 | C16 | C14 | 178.4° | 180.0° |
| C21 | C17 | C18 | C19 | 178.8° | 180.0° |
| C21 | C17 | C16 | H16 | 1.6° | 0.0° |
| C21 | C17 | C18 | H18 | 1.3° | 0.0° |
| C17 | C16 | C14 | H16 | 180.0° | 180.0° |
| C17 | C16 | C14 | C15 | 2.4° | 0.0° |
| C16 | C17 | C18 | C19 | 1.2° | 0.0° |
| C17 | C16 | C14 | O3 | 179.4° | 180.0° |
| C16 | C17 | C18 | H18 | 178.8° | 180.0° |
| C16 | C14 | C15 | O3 | 178.0° | 179.9° |
| C16 | C14 | C15 | C19 | 3.0° | 0.1° |
| C14 | C16 | C17 | C18 | 1.5° | 0.0° |
| C16 | C14 | O3 | C1 | 163.4° | 30.0° |
| C16 | C14 | C15 | H15 | 177.0° | 180.0° |
| C14 | C15 | C19 | H15 | 180.0° | 179.9° |
| C14 | C15 | C19 | C20 | 178.8° | 180.0° |
| C14 | C15 | C19 | C18 | 2.3° | 0.1° |
| C15 | C14 | O3 | C1 | 14.9° | 149.9° |
| C15 | C14 | C16 | H16 | 177.6° | 180.0° |
| C15 | C19 | C20 | C18 | 176.4° | 179.9° |
| C15 | C19 | C18 | C17 | 1.4° | 0.1° |
| C19 | C15 | C14 | O3 | 179.0° | 180.0° |
| C15 | C19 | C18 | H18 | 178.6° | 180.0° |
| C15 | C19 | C20 | H201 | 37.3° | 30.5° |
| C15 | C19 | C20 | H202 | 82.7° | 90.0° |
| C15 | C19 | C20 | H203 | 157.3° | 151.0° |
| C20 | C19 | C18 | C17 | 178.5° | 180.0° |
| C20 | C19 | C18 | H18 | 1.5° | 0.1° |
| C20 | C19 | C15 | H15 | 1.2° | 0.1° |
| C19 | C20 | H201 | H202 | 120.0° | 122.2° |
| C19 | C20 | H201 | H203 | 120.0° | 122.2° |
| C19 | C20 | H202 | H203 | 120.0° | 121.6° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | H16 | 178.5° | 180.0° |
| C18 | C19 | C15 | H15 | 177.7° | 180.0° |
| C18 | C19 | C20 | H201 | 139.1° | 149.4° |
| C18 | C19 | C20 | H202 | 100.9° | 90.1° |
| C18 | C19 | C20 | H203 | 19.1° | 28.9° |
| C14 | O3 | C1 | C7 | 177.4° | 149.6° |
| O3 | C14 | C16 | H16 | 0.6° | 0.0° |
| O3 | C14 | C15 | H15 | 1.0° | 0.1° |
| C14 | O3 | C1 | H1C1 | 62.6° | 90.0° |
| C14 | O3 | C1 | H1C2 | 54.8° | 27.6° |
| O3 | C1 | C7 | H1C1 | 120.0° | 118.5° |
| O3 | C1 | C7 | H1C2 | 122.6° | 120.1° |
| O3 | C1 | C7 | C8 | 166.1° | 178.5° |
| O3 | C1 | C7 | N3 | 74.4° | 61.1° |
| O3 | C1 | H1C1 | H1C2 | 122.9° | 117.4° |
| O3 | C1 | C7 | H7 | 43.8° | 57.3° |
| C1 | C7 | C8 | N3 | 122.4° | 120.9° |
| C1 | C7 | C8 | H7 | 119.4° | 121.2° |
| C1 | C7 | N3 | H7 | 119.4° | 119.3° |
| C1 | C7 | N3 | C9 | 159.2° | 159.3° |
| C7 | C1 | H1C1 | H1C2 | 122.9° | 123.1° |
| C1 | C7 | C8 | H8C1 | 174.9° | 60.6° |
| C1 | C7 | C8 | H8C2 | 65.0° | 59.9° |
| C1 | C7 | C8 | H8C3 | 55.0° | 179.5° |
| C1 | C7 | N3 | H3 | 39.2° | 20.6° |
| C8 | C7 | N3 | H7 | 122.3° | 118.9° |
| C8 | C7 | N3 | C9 | 82.5° | 78.9° |
| C8 | C7 | C1 | H1C1 | 73.9° | 60.0° |
| C8 | C7 | C1 | H1C2 | 43.5° | 61.4° |
| C7 | C8 | H8C1 | H8C2 | 120.0° | 122.4° |
| C7 | C8 | H8C1 | H8C3 | 120.0° | 121.6° |
| C7 | C8 | H8C2 | H8C3 | 120.0° | 121.6° |
| C8 | C7 | N3 | H3 | 157.5° | 101.2° |
| C7 | N3 | C9 | H3 | 120.0° | 179.9° |
| C7 | N3 | C9 | C10 | 175.3° | 179.9° |
| C7 | N3 | C9 | C13 | 4.4° | 0.1° |
| N3 | C7 | C1 | H1C1 | 45.7° | 179.6° |
| N3 | C7 | C1 | H1C2 | 163.1° | 59.0° |
| N3 | C7 | C8 | H8C1 | 62.6° | 178.5° |
| N3 | C7 | C8 | H8C2 | 57.4° | 61.0° |
| N3 | C7 | C8 | H8C3 | 177.4° | 58.6° |
| N3 | C9 | C10 | C13 | 179.7° | 180.0° |
| N3 | C9 | C10 | C11 | 179.8° | 180.0° |
| N3 | C9 | C13 | C12 | 175.8° | 179.9° |
| C9 | N3 | C7 | H7 | 39.8° | 40.0° |
| N3 | C9 | C10 | H10 | 0.1° | 0.0° |
| N3 | C9 | C13 | H13 | 4.2° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | N4 | 2.9° | 0.0° |
| C10 | C9 | C13 | C12 | 4.5° | 0.0° |
| C10 | C9 | N3 | H3 | 64.6° | 0.0° |
| C10 | C9 | C13 | H13 | 175.6° | 180.0° |
| C9 | C10 | C11 | H11 | 177.1° | 179.9° |
| C10 | C11 | N4 | H11 | 180.0° | 179.9° |
| C10 | C11 | N4 | C12 | 2.3° | 0.0° |
| C11 | C10 | C9 | C13 | 0.4° | 0.0° |
| C11 | N4 | C12 | C13 | 1.9° | 0.0° |
| N4 | C11 | C10 | H10 | 177.1° | 180.0° |
| C11 | N4 | C12 | H12 | 178.1° | 180.0° |
| N4 | C12 | C13 | C9 | 5.3° | 0.1° |
| N4 | C12 | C13 | H12 | 180.0° | 179.9° |
| N4 | C12 | C13 | H13 | 174.7° | 180.0° |
| C12 | N4 | C11 | H11 | 177.7° | 179.9° |
| C9 | C13 | C12 | H13 | 180.0° | 179.9° |
| C13 | C9 | N3 | H3 | 115.6° | 180.0° |
| C13 | C9 | C10 | H10 | 179.6° | 180.0° |
| C9 | C13 | C12 | H12 | 174.7° | 180.0° |
| H6C1 | C6 | C5 | H5C1 | 107.9° | 179.1° |
| H6C1 | C6 | C5 | H5C2 | 132.1° | 59.4° |
| H6C1 | C6 | C5 | H5C3 | 12.1° | 59.8° |
| H6C2 | C6 | C5 | H5C1 | 12.2° | 58.4° |
| H6C2 | C6 | C5 | H5C2 | 107.8° | 179.9° |
| H6C2 | C6 | C5 | H5C3 | 132.2° | 60.9° |
| H22 | C22 | C24 | H241 | 48.9° | 61.0° |
| H22 | C22 | C24 | H242 | 71.1° | 178.5° |
| H22 | C22 | C24 | H243 | 168.9° | 58.9° |
| H22 | C22 | C23 | H231 | 28.3° | 58.9° |
| H22 | C22 | C23 | H232 | 91.7° | 60.9° |
| H22 | C22 | C23 | H233 | 148.3° | 178.5° |
| H5C1 | C5 | H5C2 | H5C3 | 120.0° | 117.2° |
| H241 | C24 | H242 | H243 | 119.9° | 116.3° |
| H231 | C23 | H232 | H233 | 120.0° | 116.0° |
| H201 | C20 | H202 | H203 | 120.0° | 116.8° |
| H1C1 | C1 | C7 | H7 | 163.8° | 61.2° |
| H1C2 | C1 | C7 | H7 | 78.8° | 177.3° |
| H7 | C7 | C8 | H8C1 | 55.5° | 60.6° |
| H7 | C7 | C8 | H8C2 | 175.6° | 178.9° |
| H7 | C7 | C8 | H8C3 | 64.4° | 59.3° |
| H7 | C7 | N3 | H3 | 80.2° | 139.9° |
| H8C1 | C8 | H8C2 | H8C3 | 120.0° | 116.3° |
| H10 | C10 | C11 | H11 | 2.9° | 0.0° |
| H13 | C13 | C12 | H12 | 5.2° | 0.0° |
