5E8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C13 | doub | 1.21Å | 1.21Å | |
| C13 | N1 | sing | 1.34Å | 1.29Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| N1 | C25 | sing | 1.47Å | 1.46Å | |
| C12 | C26 | sing | 1.55Å | 1.51Å | |
| C14 | C10 | sing | 1.51Å | 1.55Å | |
| C14 | C15 | doub | 1.33Å | 1.52Å | |
| N | C10 | sing | 1.46Å | 1.47Å | |
| N | C17 | sing | 1.35Å | 1.36Å | |
| C25 | C26 | sing | 1.55Å | 1.52Å | |
| C2 | C17 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.53Å | |
| C17 | O4 | doub | 1.21Å | 1.22Å | |
| C8 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| O3 | C16 | doub | 1.22Å | 1.25Å | |
| C16 | O2 | sing | 1.35Å | 1.47Å | |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| O2 | C18 | sing | 1.45Å | 1.44Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| N1 | H24 | sing | 0.97Å | 1.00Å | |
| N | H25 | sing | 0.97Å | 1.00Å | |
| C2 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C6 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C13 | N1 | 125.0° | 125.0° |
| O1 | C13 | C12 | 127.7° | 124.9° |
| N1 | C13 | C12 | 107.3° | 110.1° |
| C13 | N1 | C25 | 115.6° | 111.3° |
| C13 | N1 | H24 | 122.2° | 124.3° |
| C13 | C12 | C11 | 112.1° | 110.6° |
| C13 | C12 | C26 | 101.7° | 104.2° |
| C13 | C12 | H6 | 109.8° | 110.5° |
| C12 | C11 | C10 | 111.6° | 109.5° |
| C11 | C12 | C26 | 113.8° | 110.5° |
| C11 | C12 | H6 | 109.5° | 110.4° |
| C12 | C11 | H18 | 108.9° | 109.5° |
| C12 | C11 | H19 | 108.9° | 109.5° |
| C11 | C10 | C14 | 112.4° | 109.5° |
| C11 | C10 | N | 107.7° | 109.5° |
| C11 | C10 | H17 | 110.6° | 109.4° |
| C10 | C11 | H18 | 109.0° | 109.4° |
| C10 | C11 | H19 | 109.0° | 109.5° |
| N1 | C25 | C26 | 101.0° | 105.5° |
| N1 | C25 | H22 | 111.5° | 110.3° |
| N1 | C25 | H23 | 111.6° | 110.4° |
| C25 | N1 | H24 | 122.2° | 124.4° |
| C12 | C26 | C25 | 103.6° | 101.7° |
| C26 | C12 | H6 | 109.6° | 110.5° |
| C12 | C26 | H20 | 110.9° | 111.0° |
| C12 | C26 | H21 | 110.9° | 111.0° |
| C10 | C14 | C15 | 109.4° | 120.0° |
| C14 | C10 | N | 104.5° | 109.5° |
| C10 | C14 | H8 | 125.3° | 120.0° |
| C14 | C10 | H17 | 110.2° | 109.5° |
| C14 | C15 | C16 | 114.8° | 120.0° |
| C15 | C14 | H8 | 125.3° | 120.0° |
| C14 | C15 | H10 | 122.6° | 120.0° |
| C10 | N | C17 | 119.7° | 120.0° |
| N | C10 | H17 | 111.2° | 109.5° |
| C10 | N | H25 | 120.1° | 120.0° |
| N | C17 | C2 | 116.8° | 120.0° |
| N | C17 | O4 | 123.3° | 120.0° |
| C17 | N | H25 | 120.2° | 120.0° |
| C25 | C26 | H20 | 110.9° | 110.9° |
| C25 | C26 | H21 | 110.9° | 111.0° |
| C26 | C25 | H22 | 111.6° | 110.2° |
| C26 | C25 | H23 | 111.5° | 110.2° |
| C17 | C2 | C1 | 108.7° | 109.4° |
| C17 | C2 | C3 | 103.9° | 109.5° |
| C2 | C17 | O4 | 119.9° | 120.0° |
| C17 | C2 | H26 | 109.4° | 109.5° |
| C1 | C2 | C3 | 116.3° | 109.5° |
| C1 | C2 | H26 | 109.2° | 109.5° |
| C2 | C1 | H27 | 109.5° | 109.4° |
| C2 | C1 | H28 | 109.5° | 109.5° |
| C2 | C1 | H29 | 109.4° | 109.4° |
| C2 | C3 | C4 | 115.9° | 109.4° |
| C2 | C3 | H1 | 107.9° | 109.5° |
| C2 | C3 | H2 | 107.9° | 109.5° |
| C3 | C2 | H26 | 109.1° | 109.5° |
| C8 | C9 | C4 | 119.7° | 120.0° |
| C9 | C8 | C7 | 121.3° | 120.0° |
| C9 | C8 | H5 | 119.4° | 120.0° |
| C8 | C9 | H7 | 120.2° | 120.0° |
| C9 | C4 | C3 | 120.9° | 120.0° |
| C9 | C4 | C5 | 118.5° | 120.0° |
| C4 | C9 | H7 | 120.2° | 120.0° |
| C15 | C16 | O3 | 125.1° | 120.0° |
| C15 | C16 | O2 | 114.7° | 120.0° |
| C16 | C15 | H10 | 122.6° | 120.0° |
| C8 | C7 | C6 | 119.5° | 120.0° |
| C8 | C7 | H4 | 120.3° | 120.0° |
| C7 | C8 | H5 | 119.3° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C4 | C3 | H1 | 107.8° | 109.5° |
| C4 | C3 | H2 | 107.8° | 109.4° |
| C4 | C5 | C6 | 122.0° | 120.0° |
| C4 | C5 | H3 | 119.0° | 120.1° |
| O3 | C16 | O2 | 120.2° | 120.0° |
| C16 | O2 | C18 | 124.3° | 117.0° |
| C7 | C6 | C5 | 118.9° | 120.0° |
| C6 | C7 | H4 | 120.2° | 120.0° |
| C7 | C6 | H30 | 120.5° | 120.0° |
| C6 | C5 | H3 | 119.0° | 120.0° |
| C5 | C6 | H30 | 120.5° | 120.0° |
| O2 | C18 | C19 | 112.3° | 109.5° |
| O2 | C18 | H12 | 108.8° | 109.5° |
| O2 | C18 | H13 | 108.8° | 109.5° |
| C19 | C18 | H12 | 108.8° | 109.5° |
| C19 | C18 | H13 | 108.8° | 109.5° |
| C18 | C19 | H14 | 109.5° | 109.4° |
| C18 | C19 | H15 | 109.5° | 109.5° |
| C18 | C19 | H16 | 109.5° | 109.5° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.4° | 109.4° |
| H18 | C11 | H19 | 109.5° | 109.4° |
| H20 | C26 | H21 | 109.5° | 110.9° |
| H22 | C25 | H23 | 109.5° | 110.2° |
| H27 | C1 | H28 | 109.4° | 109.5° |
| H27 | C1 | H29 | 109.5° | 109.5° |
| H28 | C1 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C13 | N1 | C12 | 179.5° | 179.9° |
| O1 | C13 | C12 | C11 | 30.7° | 45.1° |
| O1 | C13 | N1 | C25 | 169.1° | 179.5° |
| O1 | C13 | C12 | C26 | 152.6° | 163.8° |
| O1 | C13 | C12 | H6 | 91.3° | 77.4° |
| O1 | C13 | N1 | H24 | 10.9° | 0.5° |
| N1 | C13 | C12 | C11 | 148.8° | 135.0° |
| C13 | N1 | C25 | H24 | 180.0° | 180.0° |
| N1 | C13 | C12 | C26 | 26.8° | 16.3° |
| C13 | N1 | C25 | C26 | 10.6° | 17.0° |
| N1 | C13 | C12 | H6 | 89.2° | 102.5° |
| C13 | N1 | C25 | H22 | 108.0° | 136.0° |
| C13 | N1 | C25 | H23 | 129.3° | 102.0° |
| C13 | C12 | C11 | C26 | 114.8° | 114.8° |
| C13 | C12 | C11 | H6 | 122.1° | 122.6° |
| C13 | C12 | C11 | C10 | 164.5° | 82.0° |
| C12 | C13 | N1 | C25 | 10.4° | 0.4° |
| C13 | C12 | C26 | H6 | 116.2° | 118.7° |
| C13 | C12 | C26 | C25 | 32.3° | 24.8° |
| C13 | C12 | C11 | H18 | 44.2° | 158.0° |
| C13 | C12 | C11 | H19 | 75.2° | 38.1° |
| C13 | C12 | C26 | H20 | 86.7° | 93.2° |
| C13 | C12 | C26 | H21 | 151.4° | 142.9° |
| C12 | C13 | N1 | H24 | 169.6° | 179.6° |
| C12 | C11 | C10 | H18 | 120.3° | 120.0° |
| C12 | C11 | C10 | H19 | 120.3° | 120.0° |
| C11 | C12 | C26 | H6 | 123.0° | 122.5° |
| C12 | C11 | C10 | C14 | 172.5° | 66.9° |
| C12 | C11 | C10 | N | 72.9° | 173.0° |
| C11 | C12 | C26 | C25 | 153.1° | 143.6° |
| C12 | C11 | C10 | H17 | 48.9° | 53.1° |
| C12 | C11 | H18 | H19 | 119.0° | 120.0° |
| C11 | C12 | C26 | H20 | 34.1° | 25.5° |
| C11 | C12 | C26 | H21 | 87.8° | 98.3° |
| C10 | C11 | C12 | C26 | 49.7° | 163.2° |
| C11 | C10 | C14 | N | 116.5° | 120.0° |
| C11 | C10 | C14 | H17 | 123.9° | 120.0° |
| C11 | C10 | C14 | C15 | 170.7° | 131.3° |
| C11 | C10 | N | H17 | 121.3° | 120.0° |
| C11 | C10 | N | C17 | 131.1° | 88.6° |
| C10 | C11 | C12 | H6 | 73.4° | 40.6° |
| C11 | C10 | C14 | H8 | 9.3° | 48.8° |
| C10 | C11 | H18 | H19 | 119.1° | 120.0° |
| C11 | C10 | N | H25 | 48.9° | 91.3° |
| N1 | C25 | C26 | C12 | 26.5° | 25.4° |
| N1 | C25 | C26 | H22 | 118.6° | 119.0° |
| N1 | C25 | C26 | H23 | 118.6° | 119.1° |
| N1 | C25 | C26 | H20 | 92.6° | 92.7° |
| N1 | C25 | C26 | H21 | 145.6° | 143.6° |
| N1 | C25 | H22 | H23 | 124.0° | 122.1° |
| C12 | C26 | C25 | H20 | 119.1° | 118.1° |
| C12 | C26 | C25 | H21 | 119.1° | 118.1° |
| C26 | C12 | C11 | H18 | 70.6° | 43.2° |
| C26 | C12 | C11 | H19 | 170.0° | 76.8° |
| C12 | C26 | H20 | H21 | 122.7° | 123.9° |
| C12 | C26 | C25 | H22 | 92.1° | 144.5° |
| C12 | C26 | C25 | H23 | 145.1° | 93.7° |
| C10 | C14 | C15 | H8 | 180.0° | 179.9° |
| C14 | C10 | N | H17 | 118.9° | 120.0° |
| C14 | C10 | N | C17 | 109.1° | 151.4° |
| C10 | C14 | C15 | C16 | 66.4° | 17.6° |
| C10 | C14 | C15 | H10 | 113.6° | 162.3° |
| C14 | C10 | C11 | H18 | 52.2° | 53.1° |
| C14 | C10 | C11 | H19 | 67.2° | 173.0° |
| C14 | C10 | N | H25 | 70.8° | 28.7° |
| C15 | C14 | C10 | N | 72.8° | 108.7° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C14 | C15 | C16 | O3 | 15.6° | 7.1° |
| C14 | C15 | C16 | O2 | 166.6° | 172.9° |
| C15 | C14 | C10 | H17 | 46.8° | 11.4° |
| C10 | N | C17 | H25 | 180.0° | 179.9° |
| C10 | N | C17 | C2 | 176.7° | 175.0° |
| C10 | N | C17 | O4 | 1.0° | 5.0° |
| N | C10 | C14 | H8 | 107.2° | 71.3° |
| N | C10 | C11 | H18 | 166.8° | 66.9° |
| N | C10 | C11 | H19 | 47.4° | 53.0° |
| N | C17 | C2 | O4 | 177.7° | 179.9° |
| N | C17 | C2 | C1 | 126.4° | 66.3° |
| N | C17 | C2 | C3 | 109.2° | 173.8° |
| C17 | N | C10 | H17 | 9.8° | 31.4° |
| N | C17 | C2 | H26 | 7.1° | 53.7° |
| C25 | C26 | C12 | H6 | 83.8° | 93.9° |
| C25 | C26 | H20 | H21 | 122.7° | 123.8° |
| C26 | C25 | H22 | H23 | 123.9° | 121.9° |
| C26 | C25 | N1 | H24 | 169.3° | 162.9° |
| C17 | C2 | C1 | C3 | 116.8° | 120.0° |
| C17 | C2 | C1 | H26 | 119.3° | 119.9° |
| C17 | C2 | C3 | H26 | 116.6° | 120.0° |
| C17 | C2 | C3 | C4 | 167.3° | 175.0° |
| C17 | C2 | C3 | H1 | 46.4° | 65.0° |
| C17 | C2 | C3 | H2 | 71.8° | 55.1° |
| C2 | C17 | N | H25 | 3.3° | 4.9° |
| C17 | C2 | C1 | H27 | 180.0° | 174.7° |
| C17 | C2 | C1 | H28 | 60.0° | 54.7° |
| C17 | C2 | C1 | H29 | 60.0° | 65.4° |
| C1 | C2 | C3 | H26 | 124.0° | 120.0° |
| C1 | C2 | C17 | O4 | 55.9° | 113.8° |
| C1 | C2 | C3 | C4 | 47.9° | 65.1° |
| C1 | C2 | C3 | H1 | 73.1° | 54.9° |
| C1 | C2 | C3 | H2 | 168.8° | 175.0° |
| C2 | C1 | H27 | H28 | 120.0° | 120.0° |
| C2 | C1 | H27 | H29 | 120.0° | 119.9° |
| C2 | C1 | H28 | H29 | 120.0° | 120.0° |
| C2 | C3 | C4 | C9 | 61.5° | 90.1° |
| C3 | C2 | C17 | O4 | 68.5° | 6.2° |
| C2 | C3 | C4 | H1 | 120.9° | 120.0° |
| C2 | C3 | C4 | H2 | 120.9° | 119.9° |
| C2 | C3 | C4 | C5 | 119.6° | 90.0° |
| C2 | C3 | H1 | H2 | 117.1° | 120.0° |
| C3 | C2 | C1 | H27 | 63.2° | 65.4° |
| C3 | C2 | C1 | H28 | 176.8° | 174.6° |
| C3 | C2 | C1 | H29 | 56.8° | 54.6° |
| C8 | C9 | C4 | H7 | 180.0° | 179.2° |
| C9 | C8 | C7 | H5 | 180.0° | 179.5° |
| C8 | C9 | C4 | C3 | 179.1° | 179.5° |
| C8 | C9 | C4 | C5 | 0.2° | 0.6° |
| C9 | C8 | C7 | C6 | 0.3° | 0.5° |
| C9 | C8 | C7 | H4 | 179.7° | 179.4° |
| C4 | C9 | C8 | C7 | 0.1° | 0.8° |
| C9 | C4 | C3 | C5 | 178.9° | 179.9° |
| C9 | C4 | C5 | C6 | 0.3° | 0.0° |
| C9 | C4 | C3 | H1 | 177.5° | 29.9° |
| C9 | C4 | C3 | H2 | 59.4° | 150.0° |
| C9 | C4 | C5 | H3 | 179.7° | 179.7° |
| C4 | C9 | C8 | H5 | 179.9° | 179.7° |
| C15 | C16 | O3 | O2 | 177.7° | 180.0° |
| C15 | C16 | O2 | C18 | 164.2° | 180.0° |
| C16 | C15 | C14 | H8 | 113.6° | 162.3° |
| O4 | C17 | N | H25 | 179.0° | 175.0° |
| O4 | C17 | C2 | H26 | 175.1° | 126.2° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | C8 | C9 | H7 | 179.9° | 180.0° |
| C8 | C7 | C6 | H30 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 179.2° | 180.0° |
| C4 | C3 | H1 | H2 | 117.1° | 120.0° |
| C3 | C4 | C5 | H3 | 0.8° | 0.2° |
| C3 | C4 | C9 | H7 | 0.9° | 0.3° |
| C4 | C3 | C2 | H26 | 76.2° | 55.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.2° |
| C4 | C5 | C6 | H3 | 180.0° | 179.8° |
| C5 | C4 | C3 | H1 | 1.3° | 150.0° |
| C5 | C4 | C3 | H2 | 119.4° | 29.9° |
| C5 | C4 | C9 | H7 | 179.8° | 179.7° |
| C4 | C5 | C6 | H30 | 179.9° | 179.7° |
| O3 | C16 | O2 | C18 | 17.8° | 0.0° |
| O3 | C16 | C15 | H10 | 164.4° | 173.0° |
| C16 | O2 | C18 | C19 | 48.0° | 180.0° |
| O2 | C16 | C15 | H10 | 13.4° | 7.0° |
| C16 | O2 | C18 | H12 | 72.4° | 60.0° |
| C16 | O2 | C18 | H13 | 168.4° | 60.0° |
| C7 | C6 | C5 | H30 | 180.0° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H5 | 179.7° | 180.0° |
| C5 | C6 | C7 | H4 | 179.8° | 180.0° |
| O2 | C18 | C19 | H12 | 120.4° | 120.0° |
| O2 | C18 | C19 | H13 | 120.4° | 120.0° |
| O2 | C18 | H12 | H13 | 118.7° | 120.0° |
| O2 | C18 | C19 | H14 | 180.0° | 180.0° |
| O2 | C18 | C19 | H15 | 60.0° | 60.0° |
| O2 | C18 | C19 | H16 | 60.0° | 60.0° |
| C19 | C18 | H12 | H13 | 118.7° | 120.0° |
| C18 | C19 | H14 | H15 | 120.0° | 120.0° |
| C18 | C19 | H14 | H16 | 120.0° | 120.0° |
| C18 | C19 | H15 | H16 | 120.0° | 120.0° |
| H1 | C3 | C2 | H26 | 162.9° | 175.0° |
| H2 | C3 | C2 | H26 | 44.8° | 64.9° |
| H3 | C5 | C6 | H30 | 0.1° | 0.0° |
| H4 | C7 | C8 | H5 | 0.3° | 0.1° |
| H4 | C7 | C6 | H30 | 0.2° | 0.0° |
| H5 | C8 | C9 | H7 | 0.1° | 0.5° |
| H6 | C12 | C11 | H18 | 166.3° | 79.4° |
| H6 | C12 | C11 | H19 | 46.9° | 160.6° |
| H6 | C12 | C26 | H20 | 157.1° | 148.0° |
| H6 | C12 | C26 | H21 | 35.2° | 24.2° |
| H8 | C14 | C15 | H10 | 66.4° | 17.7° |
| H8 | C14 | C10 | H17 | 133.2° | 168.7° |
| H12 | C18 | C19 | H14 | 59.6° | 60.0° |
| H12 | C18 | C19 | H15 | 179.6° | 180.0° |
| H12 | C18 | C19 | H16 | 60.5° | 60.0° |
| H13 | C18 | C19 | H14 | 59.6° | 60.0° |
| H13 | C18 | C19 | H15 | 60.4° | 60.0° |
| H13 | C18 | C19 | H16 | 179.6° | 180.0° |
| H14 | C19 | H15 | H16 | 120.0° | 120.0° |
| H17 | C10 | C11 | H18 | 71.5° | 173.1° |
| H17 | C10 | C11 | H19 | 169.2° | 67.0° |
| H17 | C10 | N | H25 | 170.2° | 148.7° |
| H20 | C26 | C25 | H22 | 148.8° | 26.3° |
| H20 | C26 | C25 | H23 | 26.1° | 148.2° |
| H21 | C26 | C25 | H22 | 26.9° | 97.4° |
| H21 | C26 | C25 | H23 | 95.8° | 24.4° |
| H22 | C25 | N1 | H24 | 72.0° | 44.0° |
| H23 | C25 | N1 | H24 | 50.7° | 78.0° |
| H26 | C2 | C1 | H27 | 60.7° | 54.7° |
| H26 | C2 | C1 | H28 | 59.2° | 65.3° |
| H26 | C2 | C1 | H29 | 179.3° | 174.7° |
| H27 | C1 | H28 | H29 | 120.0° | 120.0° |
