4VE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F10 | C9 | sing | 1.35Å | 1.36Å | |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | N6 | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | C13 | doub | 1.40Å | 1.36Å | Aromatic |
| N26 | C25 | sing | 1.32Å | 1.38Å | Aromatic |
| N26 | C27 | doub | 1.33Å | 1.33Å | Aromatic |
| N6 | C5 | doub | 1.31Å | 1.32Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | O14 | sing | 1.35Å | 1.36Å | Aromatic |
| C27 | C28 | sing | 1.41Å | 1.41Å | Aromatic |
| C27 | N32 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | O14 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | N4 | sing | 1.38Å | 1.36Å | |
| C28 | C29 | doub | 1.36Å | 1.39Å | Aromatic |
| C24 | N32 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C22 | sing | 1.42Å | 1.48Å | |
| N21 | C22 | sing | 1.35Å | 1.36Å | |
| N21 | C20 | sing | 1.40Å | 1.41Å | |
| C33 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C33 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N32 | C31 | sing | 1.36Å | 1.38Å | Aromatic |
| C2 | N4 | sing | 1.46Å | 1.46Å | |
| C2 | C15 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C22 | O23 | doub | 1.22Å | 1.23Å | |
| C20 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C30 | doub | 1.35Å | 1.37Å | Aromatic |
| C1 | H35 | sing | 1.09Å | 1.10Å | |
| C1 | H34 | sing | 1.09Å | 1.10Å | |
| C1 | H36 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N4 | H37 | sing | 0.97Å | 1.00Å | |
| C8 | H38 | sing | 1.08Å | 1.08Å | |
| C11 | H39 | sing | 1.08Å | 1.08Å | |
| C12 | H40 | sing | 1.08Å | 1.08Å | |
| C16 | H41 | sing | 1.08Å | 1.08Å | |
| C19 | H43 | sing | 1.09Å | 1.10Å | |
| C19 | H45 | sing | 1.09Å | 1.10Å | |
| C19 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.08Å | 1.08Å | |
| C28 | H48 | sing | 1.08Å | 1.08Å | |
| C31 | H51 | sing | 1.08Å | 1.08Å | |
| C17 | H42 | sing | 1.08Å | 1.08Å | |
| N21 | H46 | sing | 0.97Å | 1.00Å | |
| C29 | H49 | sing | 1.08Å | 1.08Å | |
| C30 | H50 | sing | 1.08Å | 1.08Å | |
| C33 | H52 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F10 | C9 | C8 | 118.5° | 119.8° |
| F10 | C9 | C11 | 118.6° | 119.8° |
| C8 | C9 | C11 | 122.9° | 120.3° |
| C9 | C8 | C7 | 117.5° | 119.7° |
| C9 | C8 | H38 | 121.2° | 120.1° |
| C9 | C11 | C12 | 119.3° | 120.4° |
| C9 | C11 | H39 | 120.3° | 119.8° |
| C8 | C7 | N6 | 133.1° | 133.6° |
| C8 | C7 | C13 | 119.4° | 119.7° |
| C7 | C8 | H38 | 121.3° | 120.2° |
| C11 | C12 | C13 | 118.2° | 119.9° |
| C12 | C11 | H39 | 120.4° | 119.8° |
| C11 | C12 | H40 | 120.9° | 120.0° |
| N6 | C7 | C13 | 107.5° | 106.7° |
| C7 | N6 | C5 | 105.5° | 108.7° |
| C7 | C13 | C12 | 122.6° | 119.9° |
| C7 | C13 | O14 | 110.4° | 106.4° |
| C25 | N26 | C27 | 106.2° | 109.8° |
| N26 | C25 | C24 | 110.7° | 108.3° |
| N26 | C25 | H47 | 124.6° | 125.9° |
| N26 | C27 | C28 | 131.6° | 131.8° |
| N26 | C27 | N32 | 110.6° | 108.6° |
| N6 | C5 | O14 | 113.3° | 110.1° |
| N6 | C5 | N4 | 128.3° | 125.0° |
| C12 | C13 | O14 | 127.0° | 133.7° |
| C13 | C12 | H40 | 120.9° | 120.1° |
| C25 | C24 | N32 | 106.0° | 106.4° |
| C25 | C24 | C22 | 129.9° | 126.8° |
| C24 | C25 | H47 | 124.7° | 125.9° |
| C13 | O14 | C5 | 103.3° | 108.2° |
| C28 | C27 | N32 | 117.9° | 119.6° |
| C27 | C28 | C29 | 120.2° | 119.4° |
| C27 | C28 | H48 | 119.9° | 120.2° |
| C27 | N32 | C24 | 106.5° | 106.9° |
| C27 | N32 | C31 | 121.1° | 120.6° |
| O14 | C5 | N4 | 118.4° | 125.0° |
| C5 | N4 | C2 | 122.5° | 119.9° |
| C5 | N4 | H37 | 106.1° | 120.0° |
| C28 | C29 | C30 | 120.2° | 119.6° |
| C29 | C28 | H48 | 119.9° | 120.4° |
| C28 | C29 | H49 | 119.9° | 120.2° |
| N32 | C24 | C22 | 124.1° | 126.8° |
| C24 | N32 | C31 | 132.4° | 132.5° |
| C24 | C22 | N21 | 117.4° | 120.0° |
| C24 | C22 | O23 | 121.0° | 120.0° |
| C22 | N21 | C20 | 124.1° | 120.0° |
| N21 | C22 | O23 | 121.6° | 120.0° |
| C22 | N21 | H46 | 118.0° | 120.0° |
| N21 | C20 | C33 | 118.9° | 120.0° |
| N21 | C20 | C18 | 121.4° | 120.1° |
| C20 | N21 | H46 | 117.9° | 120.0° |
| C20 | C33 | C15 | 121.8° | 119.9° |
| C33 | C20 | C18 | 119.7° | 119.9° |
| C20 | C33 | H52 | 119.1° | 120.0° |
| C33 | C15 | C2 | 118.3° | 119.9° |
| C33 | C15 | C16 | 118.4° | 120.1° |
| C15 | C33 | H52 | 119.1° | 120.1° |
| N32 | C31 | C30 | 120.4° | 120.7° |
| N32 | C31 | H51 | 119.8° | 119.6° |
| N4 | C2 | C15 | 114.8° | 109.5° |
| N4 | C2 | C1 | 107.9° | 109.5° |
| N4 | C2 | H3 | 108.0° | 109.5° |
| C2 | N4 | H37 | 106.1° | 120.1° |
| C15 | C2 | C1 | 111.2° | 109.4° |
| C2 | C15 | C16 | 123.4° | 120.0° |
| C15 | C2 | H3 | 107.3° | 109.5° |
| C2 | C1 | H35 | 109.5° | 109.4° |
| C2 | C1 | H34 | 109.5° | 109.5° |
| C2 | C1 | H36 | 109.5° | 109.5° |
| C1 | C2 | H3 | 107.3° | 109.5° |
| C20 | C18 | C19 | 122.0° | 120.0° |
| C20 | C18 | C17 | 118.6° | 119.9° |
| C15 | C16 | C17 | 120.5° | 120.2° |
| C15 | C16 | H41 | 119.7° | 119.9° |
| C29 | C30 | C31 | 120.1° | 120.1° |
| C30 | C29 | H49 | 119.9° | 120.2° |
| C29 | C30 | H50 | 119.9° | 119.9° |
| C19 | C18 | C17 | 119.3° | 120.1° |
| C18 | C19 | H43 | 109.5° | 109.4° |
| C18 | C19 | H45 | 109.5° | 109.5° |
| C18 | C19 | H44 | 109.5° | 109.4° |
| C18 | C17 | C16 | 120.9° | 120.1° |
| C18 | C17 | H42 | 119.6° | 120.0° |
| C17 | C16 | H41 | 119.7° | 119.9° |
| C16 | C17 | H42 | 119.5° | 120.0° |
| C30 | C31 | H51 | 119.8° | 119.7° |
| C31 | C30 | H50 | 120.0° | 120.0° |
| H35 | C1 | H34 | 109.4° | 109.5° |
| H35 | C1 | H36 | 109.5° | 109.5° |
| H34 | C1 | H36 | 109.5° | 109.5° |
| H43 | C19 | H45 | 109.5° | 109.5° |
| H43 | C19 | H44 | 109.5° | 109.4° |
| H45 | C19 | H44 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F10 | C9 | C8 | C11 | 180.0° | 180.0° |
| F10 | C9 | C8 | C7 | 180.0° | 179.9° |
| F10 | C9 | C11 | C12 | 180.0° | 179.6° |
| F10 | C9 | C8 | H38 | 0.0° | 0.0° |
| F10 | C9 | C11 | H39 | 0.0° | 0.1° |
| C9 | C8 | C7 | H38 | 180.0° | 180.0° |
| C8 | C9 | C11 | C12 | 0.0° | 0.4° |
| C9 | C8 | C7 | N6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C13 | 0.0° | 0.3° |
| C8 | C9 | C11 | H39 | 180.0° | 179.9° |
| C11 | C9 | C8 | C7 | 0.0° | 0.1° |
| C9 | C11 | C12 | H39 | 180.0° | 179.5° |
| C9 | C11 | C12 | C13 | 0.0° | 0.5° |
| C11 | C9 | C8 | H38 | 180.0° | 180.0° |
| C9 | C11 | C12 | H40 | 180.0° | 179.5° |
| C8 | C7 | N6 | C13 | 180.0° | 179.7° |
| C8 | C7 | N6 | C5 | 180.0° | 180.0° |
| C8 | C7 | C13 | C12 | 0.0° | 0.2° |
| C8 | C7 | C13 | O14 | 180.0° | 179.8° |
| C11 | C12 | C13 | C7 | 0.0° | 0.3° |
| C11 | C12 | C13 | H40 | 180.0° | 180.0° |
| C11 | C12 | C13 | O14 | 180.0° | 179.3° |
| N6 | C7 | C13 | C12 | 180.0° | 179.9° |
| N6 | C7 | C13 | O14 | 0.0° | 0.4° |
| C7 | N6 | C5 | O14 | 0.1° | 0.0° |
| C7 | N6 | C5 | N4 | 180.0° | 179.7° |
| N6 | C7 | C8 | H38 | 0.0° | 0.0° |
| C13 | C7 | N6 | C5 | 0.0° | 0.3° |
| C7 | C13 | C12 | O14 | 179.9° | 179.6° |
| C7 | C13 | O14 | C5 | 0.1° | 0.4° |
| C13 | C7 | C8 | H38 | 180.0° | 179.7° |
| C7 | C13 | C12 | H40 | 180.0° | 179.8° |
| N26 | C25 | C24 | H47 | 180.0° | 180.0° |
| C25 | N26 | C27 | C28 | 180.0° | 180.0° |
| C25 | N26 | C27 | N32 | 0.0° | 0.4° |
| N26 | C25 | C24 | N32 | 0.0° | 0.0° |
| N26 | C25 | C24 | C22 | 180.0° | 179.7° |
| C27 | N26 | C25 | C24 | 0.0° | 0.3° |
| N26 | C27 | C28 | N32 | 180.0° | 179.5° |
| N26 | C27 | C28 | C29 | 180.0° | 179.4° |
| N26 | C27 | N32 | C24 | 0.0° | 0.4° |
| N26 | C27 | N32 | C31 | 180.0° | 179.6° |
| C27 | N26 | C25 | H47 | 180.0° | 179.7° |
| N26 | C27 | C28 | H48 | 0.0° | 0.5° |
| N6 | C5 | O14 | C13 | 0.1° | 0.3° |
| N6 | C5 | O14 | N4 | 179.9° | 179.7° |
| N6 | C5 | N4 | C2 | 6.4° | 0.3° |
| N6 | C5 | N4 | H37 | 128.2° | 179.7° |
| C12 | C13 | O14 | C5 | 180.0° | 180.0° |
| C13 | C12 | C11 | H39 | 180.0° | 180.0° |
| C25 | C24 | N32 | C27 | 0.0° | 0.2° |
| C25 | C24 | N32 | C22 | 180.0° | 179.8° |
| C25 | C24 | C22 | N21 | 16.3° | 5.5° |
| C25 | C24 | N32 | C31 | 180.0° | 179.7° |
| C25 | C24 | C22 | O23 | 163.7° | 174.5° |
| C13 | O14 | C5 | N4 | 180.0° | 180.0° |
| O14 | C13 | C12 | H40 | 0.1° | 0.7° |
| C27 | C28 | C29 | H48 | 180.0° | 179.9° |
| C28 | C27 | N32 | C24 | 180.0° | 180.0° |
| C28 | C27 | N32 | C31 | 0.0° | 0.1° |
| C27 | C28 | C29 | C30 | 0.0° | 0.0° |
| C27 | C28 | C29 | H49 | 180.0° | 179.9° |
| N32 | C27 | C28 | C29 | 0.0° | 0.1° |
| C27 | N32 | C24 | C31 | 180.0° | 179.9° |
| C27 | N32 | C24 | C22 | 180.0° | 180.0° |
| C27 | N32 | C31 | C30 | 0.0° | 0.0° |
| N32 | C27 | C28 | H48 | 180.0° | 180.0° |
| C27 | N32 | C31 | H51 | 180.0° | 180.0° |
| O14 | C5 | N4 | C2 | 173.7° | 180.0° |
| O14 | C5 | N4 | H37 | 51.9° | 0.1° |
| C5 | N4 | C2 | H37 | 121.8° | 179.9° |
| C5 | N4 | C2 | C15 | 138.7° | 155.1° |
| C5 | N4 | C2 | C1 | 96.7° | 85.0° |
| C5 | N4 | C2 | H3 | 19.0° | 35.0° |
| C28 | C29 | C30 | H49 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.0° | 0.0° |
| C28 | C29 | C30 | H50 | 180.0° | 179.9° |
| N32 | C24 | C22 | N21 | 163.7° | 174.2° |
| N32 | C24 | C22 | O23 | 16.2° | 5.8° |
| C24 | N32 | C31 | C30 | 180.0° | 179.9° |
| N32 | C24 | C25 | H47 | 180.0° | 179.9° |
| C24 | N32 | C31 | H51 | 0.0° | 0.0° |
| C24 | C22 | N21 | O23 | 180.0° | 180.0° |
| C24 | C22 | N21 | C20 | 170.9° | 175.1° |
| C22 | C24 | N32 | C31 | 0.0° | 0.0° |
| C22 | C24 | C25 | H47 | 0.0° | 0.3° |
| C24 | C22 | N21 | H46 | 9.1° | 4.7° |
| C22 | N21 | C20 | H46 | 180.0° | 179.9° |
| C22 | N21 | C20 | C33 | 52.6° | 19.3° |
| C22 | N21 | C20 | C18 | 127.4° | 161.0° |
| N21 | C20 | C33 | C18 | 180.0° | 179.8° |
| N21 | C20 | C33 | C15 | 180.0° | 179.7° |
| C20 | N21 | C22 | O23 | 9.1° | 4.9° |
| N21 | C20 | C18 | C19 | 0.0° | 0.1° |
| N21 | C20 | C18 | C17 | 180.0° | 180.0° |
| N21 | C20 | C33 | H52 | 0.1° | 0.2° |
| C20 | C33 | C15 | H52 | 180.0° | 179.5° |
| C20 | C33 | C15 | C2 | 180.0° | 179.8° |
| C20 | C33 | C15 | C16 | 0.0° | 0.6° |
| C33 | C20 | C18 | C19 | 180.0° | 179.8° |
| C33 | C20 | C18 | C17 | 0.0° | 0.3° |
| C33 | C20 | N21 | H46 | 127.4° | 160.6° |
| C33 | C15 | C2 | N4 | 168.0° | 139.7° |
| C33 | C15 | C2 | C16 | 180.0° | 179.6° |
| C33 | C15 | C2 | C1 | 69.1° | 100.3° |
| C15 | C33 | C20 | C18 | 0.0° | 0.5° |
| C33 | C15 | C16 | C17 | 0.0° | 0.3° |
| C33 | C15 | C2 | H3 | 47.9° | 19.6° |
| C33 | C15 | C16 | H41 | 180.0° | 179.7° |
| N32 | C31 | C30 | C29 | 0.0° | 0.0° |
| N32 | C31 | C30 | H51 | 180.0° | 180.0° |
| N32 | C31 | C30 | H50 | 180.0° | 179.9° |
| N4 | C2 | C15 | C1 | 122.9° | 120.0° |
| N4 | C2 | C15 | H3 | 120.1° | 120.1° |
| N4 | C2 | C1 | H3 | 116.2° | 120.1° |
| N4 | C2 | C15 | C16 | 11.9° | 39.9° |
| N4 | C2 | C1 | H35 | 180.0° | 60.0° |
| N4 | C2 | C1 | H34 | 60.0° | 60.0° |
| N4 | C2 | C1 | H36 | 60.0° | 180.0° |
| C15 | C2 | C1 | H3 | 117.1° | 120.0° |
| C2 | C15 | C16 | C17 | 180.0° | 180.0° |
| C15 | C2 | C1 | H35 | 53.3° | 180.0° |
| C15 | C2 | C1 | H34 | 173.2° | 60.0° |
| C15 | C2 | C1 | H36 | 66.8° | 60.0° |
| C15 | C2 | N4 | H37 | 99.5° | 25.0° |
| C2 | C15 | C16 | H41 | 0.0° | 0.1° |
| C2 | C15 | C33 | H52 | 0.0° | 0.3° |
| C1 | C2 | C15 | C16 | 110.9° | 80.1° |
| C2 | C1 | H35 | H34 | 120.0° | 120.0° |
| C2 | C1 | H35 | H36 | 120.0° | 120.0° |
| C2 | C1 | H34 | H36 | 120.0° | 120.0° |
| C1 | C2 | N4 | H37 | 25.1° | 94.9° |
| O23 | C22 | N21 | H46 | 170.9° | 175.2° |
| C20 | C18 | C19 | C17 | 179.9° | 179.9° |
| C20 | C18 | C17 | C16 | 0.1° | 0.0° |
| C20 | C18 | C19 | H43 | 90.0° | 90.1° |
| C20 | C18 | C19 | H45 | 150.0° | 29.9° |
| C20 | C18 | C19 | H44 | 30.0° | 150.0° |
| C20 | C18 | C17 | H42 | 179.9° | 180.0° |
| C18 | C20 | N21 | H46 | 52.6° | 19.1° |
| C18 | C20 | C33 | H52 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H41 | 180.0° | 180.0° |
| C16 | C15 | C2 | H3 | 132.0° | 160.0° |
| C15 | C16 | C17 | H42 | 179.9° | 180.0° |
| C16 | C15 | C33 | H52 | 179.9° | 179.9° |
| C29 | C30 | C31 | H50 | 180.0° | 179.9° |
| C30 | C29 | C28 | H48 | 180.0° | 180.0° |
| C29 | C30 | C31 | H51 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 180.0° | 179.9° |
| C18 | C19 | H43 | H45 | 120.0° | 120.0° |
| C18 | C19 | H43 | H44 | 120.0° | 119.9° |
| C18 | C19 | H45 | H44 | 120.0° | 120.0° |
| C19 | C18 | C17 | H42 | 0.0° | 0.1° |
| C18 | C17 | C16 | H42 | 180.0° | 180.0° |
| C18 | C17 | C16 | H41 | 179.9° | 180.0° |
| C17 | C18 | C19 | H43 | 90.0° | 90.0° |
| C17 | C18 | C19 | H45 | 30.0° | 150.0° |
| C17 | C18 | C19 | H44 | 149.9° | 29.9° |
| C31 | C30 | C29 | H49 | 180.0° | 180.0° |
| H35 | C1 | H34 | H36 | 120.0° | 120.1° |
| H35 | C1 | C2 | H3 | 63.8° | 60.0° |
| H34 | C1 | C2 | H3 | 56.2° | 179.9° |
| H36 | C1 | C2 | H3 | 176.2° | 60.0° |
| H3 | C2 | N4 | H37 | 140.8° | 145.0° |
| H39 | C11 | C12 | H40 | 0.0° | 0.0° |
| H41 | C16 | C17 | H42 | 0.1° | 0.0° |
| H43 | C19 | H45 | H44 | 120.0° | 120.0° |
| H48 | C28 | C29 | H49 | 0.0° | 0.0° |
| H51 | C31 | C30 | H50 | 0.0° | 0.1° |
| H49 | C29 | C30 | H50 | 0.0° | 0.1° |
