A1EPV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | O6 | sing | 1.36Å | 1.37Å | |
| O6 | C7 | sing | 1.43Å | 1.43Å | |
| C5 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.49Å | |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | N12 | sing | 1.31Å | 1.32Å | Aromatic |
| N12 | C13 | doub | 1.34Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N16 | sing | 1.40Å | 1.41Å | |
| N16 | C17 | sing | 1.35Å | 1.37Å | |
| C17 | O18 | doub | 1.22Å | 1.23Å | |
| C17 | N19 | sing | 1.35Å | 1.35Å | |
| N19 | C20 | sing | 1.47Å | 1.46Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | O25 | sing | 1.36Å | 1.41Å | |
| O25 | C26 | sing | 1.43Å | 1.33Å | |
| C26 | F27 | sing | 1.40Å | 1.32Å | |
| C26 | F28 | sing | 1.40Å | 1.32Å | |
| C26 | F29 | sing | 1.40Å | 1.31Å | |
| C24 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C32 | sing | 1.40Å | 1.39Å | Aromatic |
| C32 | C33 | doub | 1.36Å | 1.36Å | Aromatic |
| C33 | C34 | sing | 1.41Å | 1.41Å | Aromatic |
| C34 | C35 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C36 | doub | 1.39Å | 1.41Å | Aromatic |
| C36 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C35 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C34 | C13 | sing | 1.42Å | 1.41Å | Aromatic |
| C31 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7C | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| N19 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 118.5° | 117.0° |
| O2 | C1 | H1C | 109.5° | 109.5° |
| O2 | C1 | H1B | 109.4° | 109.5° |
| O2 | C1 | H1A | 109.5° | 109.4° |
| O2 | C3 | C4 | 126.0° | 119.9° |
| O2 | C3 | C36 | 113.3° | 119.9° |
| C3 | C4 | C5 | 119.3° | 120.1° |
| C4 | C3 | C36 | 120.7° | 120.1° |
| C3 | C4 | H4 | 120.4° | 119.9° |
| C4 | C5 | O6 | 120.2° | 120.0° |
| C4 | C5 | C8 | 120.7° | 120.1° |
| C5 | C4 | H4 | 120.3° | 120.0° |
| C5 | O6 | C7 | 117.9° | 117.0° |
| O6 | C5 | C8 | 119.1° | 119.9° |
| O6 | C7 | H7A | 109.5° | 109.4° |
| O6 | C7 | H7C | 109.5° | 109.5° |
| O6 | C7 | H7B | 109.5° | 109.4° |
| C5 | C8 | C9 | 120.9° | 120.0° |
| C5 | C8 | H8 | 119.5° | 120.0° |
| C8 | C9 | C10 | 121.7° | 120.1° |
| C8 | C9 | C36 | 117.3° | 119.8° |
| C9 | C8 | H8 | 119.5° | 120.0° |
| C9 | C10 | C11 | 122.6° | 120.3° |
| C10 | C9 | C36 | 120.9° | 120.1° |
| C9 | C10 | C35 | 120.8° | 120.2° |
| C10 | C11 | N12 | 125.5° | 121.6° |
| C11 | C10 | C35 | 116.7° | 119.5° |
| C10 | C11 | H11 | 117.2° | 119.2° |
| C11 | N12 | C13 | 117.5° | 121.6° |
| N12 | C11 | H11 | 117.3° | 119.2° |
| N12 | C13 | C14 | 118.7° | 120.7° |
| N12 | C13 | C34 | 121.8° | 120.2° |
| C13 | C14 | C15 | 120.5° | 119.7° |
| C14 | C13 | C34 | 119.4° | 119.1° |
| C13 | C14 | H14 | 119.8° | 120.2° |
| C14 | C15 | N16 | 127.4° | 119.7° |
| C14 | C15 | C32 | 119.5° | 120.8° |
| C15 | C14 | H14 | 119.8° | 120.1° |
| C15 | N16 | C17 | 129.3° | 120.0° |
| N16 | C15 | C32 | 112.7° | 119.6° |
| C15 | N16 | H16 | 115.3° | 120.0° |
| N16 | C17 | O18 | 124.0° | 120.0° |
| N16 | C17 | N19 | 113.1° | 120.0° |
| C17 | N16 | H16 | 115.4° | 120.0° |
| O18 | C17 | N19 | 122.9° | 120.0° |
| C17 | N19 | C20 | 123.3° | 120.0° |
| C17 | N19 | H19 | 118.4° | 120.0° |
| N19 | C20 | C21 | 114.8° | 109.4° |
| N19 | C20 | H20B | 108.1° | 109.5° |
| N19 | C20 | H20A | 108.1° | 109.4° |
| C20 | N19 | H19 | 118.4° | 120.0° |
| C20 | C21 | C22 | 121.2° | 120.0° |
| C20 | C21 | C31 | 119.7° | 120.0° |
| C21 | C20 | H20B | 108.1° | 109.5° |
| C21 | C20 | H20A | 108.1° | 109.5° |
| C21 | C22 | C23 | 119.8° | 120.1° |
| C22 | C21 | C31 | 119.1° | 120.1° |
| C21 | C22 | H22 | 120.1° | 120.0° |
| C22 | C23 | C24 | 120.3° | 120.0° |
| C23 | C22 | H22 | 120.1° | 120.0° |
| C22 | C23 | H23 | 119.9° | 120.0° |
| C23 | C24 | O25 | 119.6° | 120.1° |
| C23 | C24 | C30 | 119.6° | 119.9° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| C24 | O25 | C26 | 118.2° | 117.1° |
| O25 | C24 | C30 | 120.7° | 120.0° |
| O25 | C26 | F27 | 111.3° | 109.5° |
| O25 | C26 | F28 | 112.8° | 109.4° |
| O25 | C26 | F29 | 111.1° | 109.5° |
| F27 | C26 | F28 | 106.8° | 109.4° |
| F27 | C26 | F29 | 107.3° | 109.5° |
| F28 | C26 | F29 | 107.3° | 109.5° |
| C24 | C30 | C31 | 120.3° | 119.9° |
| C24 | C30 | H30 | 119.8° | 120.0° |
| C30 | C31 | C21 | 120.8° | 120.1° |
| C31 | C30 | H30 | 119.8° | 120.1° |
| C30 | C31 | H31 | 119.6° | 120.0° |
| C15 | C32 | C33 | 121.3° | 120.8° |
| C15 | C32 | H32 | 119.4° | 119.7° |
| C32 | C33 | C34 | 120.7° | 119.8° |
| C33 | C32 | H32 | 119.4° | 119.5° |
| C32 | C33 | H33 | 119.6° | 120.1° |
| C33 | C34 | C35 | 123.6° | 121.1° |
| C33 | C34 | C13 | 118.6° | 119.8° |
| C34 | C33 | H33 | 119.6° | 120.0° |
| C34 | C35 | C10 | 120.8° | 118.1° |
| C35 | C34 | C13 | 117.7° | 119.0° |
| C34 | C35 | H35 | 119.6° | 121.0° |
| C9 | C36 | C3 | 121.1° | 119.9° |
| C9 | C36 | H36 | 119.5° | 120.0° |
| C3 | C36 | H36 | 119.5° | 120.1° |
| C10 | C35 | H35 | 119.6° | 121.0° |
| C21 | C31 | H31 | 119.6° | 119.9° |
| H1C | C1 | H1B | 109.5° | 109.5° |
| H1C | C1 | H1A | 109.4° | 109.5° |
| H1B | C1 | H1A | 109.5° | 109.5° |
| H20B | C20 | H20A | 109.5° | 109.5° |
| H7A | C7 | H7C | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| H7C | C7 | H7B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 4.0° | 0.0° |
| C1 | O2 | C3 | C36 | 173.7° | 179.8° |
| O2 | C1 | H1C | H1B | 120.0° | 120.0° |
| O2 | C1 | H1C | H1A | 120.0° | 120.0° |
| O2 | C1 | H1B | H1A | 120.0° | 120.0° |
| O2 | C3 | C4 | C36 | 177.5° | 179.7° |
| O2 | C3 | C4 | C5 | 178.7° | 179.7° |
| O2 | C3 | C36 | C9 | 178.3° | 179.7° |
| C3 | O2 | C1 | H1C | 180.0° | 60.0° |
| C3 | O2 | C1 | H1B | 60.0° | 60.0° |
| C3 | O2 | C1 | H1A | 60.0° | 180.0° |
| O2 | C3 | C36 | H36 | 1.7° | 0.3° |
| O2 | C3 | C4 | H4 | 1.3° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | O6 | 179.1° | 180.0° |
| C3 | C4 | C5 | C8 | 1.1° | 0.0° |
| C4 | C3 | C36 | C9 | 0.4° | 0.0° |
| C4 | C3 | C36 | H36 | 179.6° | 180.0° |
| C4 | C5 | O6 | C8 | 179.8° | 180.0° |
| C4 | C5 | O6 | C7 | 0.7° | 0.1° |
| C4 | C5 | C8 | C9 | 0.4° | 0.0° |
| C5 | C4 | C3 | C36 | 1.1° | 0.0° |
| C4 | C5 | C8 | H8 | 179.6° | 179.9° |
| O6 | C5 | C8 | C9 | 179.8° | 180.0° |
| O6 | C5 | C4 | H4 | 0.9° | 0.0° |
| C5 | O6 | C7 | H7A | 180.0° | 60.1° |
| C5 | O6 | C7 | H7C | 60.0° | 60.0° |
| C5 | O6 | C7 | H7B | 60.0° | 180.0° |
| O6 | C5 | C8 | H8 | 0.2° | 0.0° |
| C7 | O6 | C5 | C8 | 179.5° | 180.0° |
| O6 | C7 | H7A | H7C | 120.0° | 120.0° |
| O6 | C7 | H7A | H7B | 120.0° | 120.0° |
| O6 | C7 | H7C | H7B | 120.0° | 120.0° |
| C5 | C8 | C9 | H8 | 180.0° | 180.0° |
| C5 | C8 | C9 | C10 | 177.0° | 180.0° |
| C5 | C8 | C9 | C36 | 0.3° | 0.0° |
| C8 | C5 | C4 | H4 | 178.9° | 180.0° |
| C8 | C9 | C10 | C36 | 177.2° | 179.9° |
| C8 | C9 | C10 | C11 | 39.5° | 0.0° |
| C8 | C9 | C36 | C3 | 0.3° | 0.0° |
| C8 | C9 | C10 | C35 | 139.4° | 179.7° |
| C8 | C9 | C36 | H36 | 179.7° | 180.0° |
| C9 | C10 | C11 | C35 | 178.9° | 179.7° |
| C9 | C10 | C11 | N12 | 179.0° | 179.7° |
| C9 | C10 | C35 | C34 | 179.0° | 179.7° |
| C10 | C9 | C36 | C3 | 177.0° | 179.9° |
| C9 | C10 | C11 | H11 | 1.0° | 0.3° |
| C9 | C10 | C35 | H35 | 1.0° | 0.3° |
| C10 | C9 | C36 | H36 | 3.0° | 0.1° |
| C10 | C9 | C8 | H8 | 3.0° | 0.0° |
| C10 | C11 | N12 | H11 | 180.0° | 180.0° |
| C10 | C11 | N12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C35 | C34 | 0.0° | 0.0° |
| C11 | C10 | C9 | C36 | 143.3° | 179.9° |
| C11 | C10 | C35 | H35 | 180.0° | 180.0° |
| C11 | N12 | C13 | C14 | 177.8° | 180.0° |
| N12 | C11 | C10 | C35 | 0.0° | 0.0° |
| C11 | N12 | C13 | C34 | 0.3° | 0.0° |
| N12 | C13 | C14 | C34 | 178.2° | 180.0° |
| N12 | C13 | C14 | C15 | 178.1° | 180.0° |
| N12 | C13 | C34 | C33 | 178.2° | 180.0° |
| N12 | C13 | C34 | C35 | 0.3° | 0.0° |
| C13 | N12 | C11 | H11 | 179.9° | 180.0° |
| N12 | C13 | C14 | H14 | 1.9° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | N16 | 172.2° | 180.0° |
| C13 | C14 | C15 | C32 | 0.3° | 0.1° |
| C14 | C13 | C34 | C33 | 0.1° | 0.0° |
| C14 | C13 | C34 | C35 | 177.8° | 180.0° |
| C14 | C15 | N16 | C32 | 173.0° | 179.9° |
| C14 | C15 | N16 | C17 | 27.2° | 144.8° |
| C14 | C15 | C32 | C33 | 0.3° | 0.1° |
| C15 | C14 | C13 | C34 | 0.1° | 0.0° |
| C14 | C15 | C32 | H32 | 179.7° | 180.0° |
| C14 | C15 | N16 | H16 | 152.8° | 35.2° |
| C15 | N16 | C17 | H16 | 180.0° | 180.0° |
| C15 | N16 | C17 | O18 | 14.1° | 4.5° |
| C15 | N16 | C17 | N19 | 167.9° | 175.5° |
| N16 | C15 | C32 | C33 | 173.2° | 180.0° |
| N16 | C15 | C14 | H14 | 7.8° | 0.1° |
| N16 | C15 | C32 | H32 | 6.7° | 0.0° |
| N16 | C17 | O18 | N19 | 177.8° | 180.0° |
| N16 | C17 | N19 | C20 | 173.4° | 180.0° |
| C17 | N16 | C15 | C32 | 145.8° | 35.2° |
| N16 | C17 | N19 | H19 | 6.6° | 0.0° |
| O18 | C17 | N19 | C20 | 8.6° | 0.1° |
| O18 | C17 | N16 | H16 | 165.9° | 175.5° |
| O18 | C17 | N19 | H19 | 171.5° | 180.0° |
| C17 | N19 | C20 | H19 | 180.0° | 180.0° |
| C17 | N19 | C20 | C21 | 113.9° | 180.0° |
| C17 | N19 | C20 | H20B | 125.4° | 60.0° |
| C17 | N19 | C20 | H20A | 6.9° | 60.0° |
| N19 | C17 | N16 | H16 | 12.1° | 4.5° |
| N19 | C20 | C21 | H20B | 120.8° | 120.0° |
| N19 | C20 | C21 | H20A | 120.8° | 119.9° |
| N19 | C20 | C21 | C22 | 1.8° | 89.9° |
| N19 | C20 | C21 | C31 | 176.4° | 90.3° |
| N19 | C20 | H20B | H20A | 117.6° | 120.0° |
| C20 | C21 | C22 | C31 | 178.2° | 179.7° |
| C20 | C21 | C22 | C23 | 178.1° | 180.0° |
| C20 | C21 | C31 | C30 | 177.6° | 179.7° |
| C21 | C20 | H20B | H20A | 117.6° | 120.0° |
| C20 | C21 | C22 | H22 | 1.9° | 0.0° |
| C20 | C21 | C31 | H31 | 2.4° | 0.3° |
| C21 | C20 | N19 | H19 | 66.2° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.1° |
| C22 | C21 | C31 | C30 | 0.7° | 0.5° |
| C22 | C21 | C20 | H20B | 122.6° | 150.0° |
| C22 | C21 | C20 | H20A | 119.0° | 30.0° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| C22 | C21 | C31 | H31 | 179.4° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | O25 | 175.3° | 180.0° |
| C22 | C23 | C24 | C30 | 0.8° | 0.0° |
| C23 | C22 | C21 | C31 | 0.1° | 0.2° |
| C23 | C24 | O25 | C30 | 176.1° | 180.0° |
| C23 | C24 | O25 | C26 | 107.6° | 180.0° |
| C23 | C24 | C30 | C31 | 1.3° | 0.3° |
| C24 | C23 | C22 | H22 | 179.8° | 180.0° |
| C23 | C24 | C30 | H30 | 178.7° | 180.0° |
| C24 | O25 | C26 | F27 | 178.9° | 59.9° |
| C24 | O25 | C26 | F28 | 61.1° | 60.0° |
| C24 | O25 | C26 | F29 | 59.4° | 180.0° |
| O25 | C24 | C30 | C31 | 174.8° | 179.7° |
| O25 | C24 | C23 | H23 | 4.6° | 0.0° |
| O25 | C24 | C30 | H30 | 5.2° | 0.0° |
| O25 | C26 | F27 | F28 | 123.5° | 119.9° |
| O25 | C26 | F27 | F29 | 121.7° | 120.0° |
| O25 | C26 | F28 | F29 | 122.6° | 120.0° |
| C26 | O25 | C24 | C30 | 76.3° | 0.0° |
| F27 | C26 | F28 | F29 | 114.8° | 120.0° |
| C24 | C30 | C31 | H30 | 180.0° | 179.7° |
| C24 | C30 | C31 | C21 | 1.3° | 0.5° |
| C30 | C24 | C23 | H23 | 179.2° | 180.0° |
| C24 | C30 | C31 | H31 | 178.7° | 180.0° |
| C30 | C31 | C21 | H31 | 180.0° | 179.4° |
| C15 | C32 | C33 | H32 | 180.0° | 180.0° |
| C15 | C32 | C33 | C34 | 0.2° | 0.0° |
| C32 | C15 | C14 | H14 | 179.7° | 180.0° |
| C15 | C32 | C33 | H33 | 179.8° | 180.0° |
| C32 | C15 | N16 | H16 | 34.2° | 144.8° |
| C32 | C33 | C34 | H33 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 177.7° | 180.0° |
| C32 | C33 | C34 | C13 | 0.0° | 0.0° |
| C33 | C34 | C35 | C13 | 177.8° | 180.0° |
| C33 | C34 | C35 | C10 | 177.9° | 180.0° |
| C34 | C33 | C32 | H32 | 179.8° | 180.0° |
| C33 | C34 | C35 | H35 | 2.1° | 0.0° |
| C34 | C35 | C10 | H35 | 180.0° | 179.9° |
| C35 | C34 | C33 | H33 | 2.3° | 0.0° |
| C9 | C36 | C3 | H36 | 180.0° | 180.0° |
| C36 | C9 | C10 | C35 | 37.8° | 0.4° |
| C36 | C9 | C8 | H8 | 179.7° | 179.9° |
| C36 | C3 | C4 | H4 | 178.9° | 180.0° |
| C10 | C35 | C34 | C13 | 0.2° | 0.1° |
| C35 | C10 | C11 | H11 | 179.9° | 180.0° |
| C34 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C34 | C33 | H33 | 180.0° | 180.0° |
| C13 | C34 | C35 | H35 | 179.8° | 180.0° |
| C31 | C21 | C20 | H20B | 55.6° | 29.7° |
| C31 | C21 | C20 | H20A | 62.8° | 149.8° |
| C31 | C21 | C22 | H22 | 179.9° | 179.7° |
| C21 | C31 | C30 | H30 | 178.7° | 179.7° |
| H1C | C1 | H1B | H1A | 120.0° | 120.0° |
| H20B | C20 | N19 | H19 | 54.6° | 120.0° |
| H20A | C20 | N19 | H19 | 173.1° | 120.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| H30 | C30 | C31 | H31 | 1.3° | 0.3° |
| H32 | C32 | C33 | H33 | 0.2° | 0.0° |
| H7A | C7 | H7C | H7B | 120.0° | 120.0° |
