6HU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C25 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C15 | sing | 1.51Å | 1.51Å | |
C23 | C14 | sing | 1.48Å | 1.49Å | |
C23 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
C9 | C8 | doub | 1.35Å | 1.36Å | Aromatic |
C9 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
C8 | N7 | sing | 1.35Å | 1.34Å | Aromatic |
C28 | C29 | sing | 1.51Å | 1.51Å | |
C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
C18 | O19 | sing | 1.36Å | 1.37Å | |
C12 | N11 | sing | 1.40Å | 1.40Å | |
C20 | O19 | sing | 1.43Å | 1.43Å | |
C20 | C21 | sing | 1.53Å | 1.51Å | |
C10 | N11 | sing | 1.40Å | 1.40Å | |
C10 | N30 | doub | 1.31Å | 1.33Å | Aromatic |
N7 | C6 | sing | 1.47Å | 1.46Å | |
N7 | N30 | sing | 1.40Å | 1.36Å | Aromatic |
C21 | N22 | sing | 1.47Å | 1.48Å | |
C6 | C3 | sing | 1.53Å | 1.53Å | |
O2 | C3 | sing | 1.43Å | 1.43Å | |
O2 | C1 | sing | 1.43Å | 1.43Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C4 | O5 | sing | 1.43Å | 1.42Å | |
C1 | H35 | sing | 1.09Å | 1.10Å | |
C1 | H36 | sing | 1.09Å | 1.10Å | |
C1 | H37 | sing | 1.09Å | 1.10Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C6 | H41 | sing | 1.09Å | 1.10Å | |
C6 | H42 | sing | 1.09Å | 1.10Å | |
C8 | H43 | sing | 1.08Å | 1.08Å | |
C13 | H46 | sing | 1.08Å | 1.08Å | |
C16 | H47 | sing | 1.09Å | 1.10Å | |
C16 | H49 | sing | 1.09Å | 1.10Å | |
C16 | H48 | sing | 1.09Å | 1.10Å | |
C21 | H54 | sing | 1.09Å | 1.10Å | |
C21 | H53 | sing | 1.09Å | 1.10Å | |
C24 | H55 | sing | 1.08Å | 1.08Å | |
C25 | H56 | sing | 1.08Å | 1.08Å | |
C26 | H57 | sing | 1.08Å | 1.08Å | |
C27 | H58 | sing | 1.08Å | 1.08Å | |
C4 | H38 | sing | 1.09Å | 1.10Å | |
C4 | H39 | sing | 1.09Å | 1.10Å | |
O5 | H40 | sing | 0.97Å | 0.95Å | |
C9 | H44 | sing | 1.08Å | 1.08Å | |
N11 | H45 | sing | 0.97Å | 1.00Å | |
C17 | H50 | sing | 1.08Å | 1.08Å | |
C20 | H52 | sing | 1.09Å | 1.10Å | |
C20 | H51 | sing | 1.09Å | 1.10Å | |
N22 | H32 | sing | 1.01Å | 1.00Å | |
N22 | H33 | sing | 1.01Å | 1.00Å | |
C29 | H59 | sing | 1.09Å | 1.10Å | |
C29 | H61 | sing | 1.09Å | 1.10Å | |
C29 | H60 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C24 | C25 | C26 | 120.2° | 120.1° |
C25 | C24 | C23 | 120.6° | 119.9° |
C25 | C24 | H55 | 119.7° | 120.0° |
C24 | C25 | H56 | 119.9° | 120.0° |
C25 | C26 | C27 | 120.3° | 120.3° |
C26 | C25 | H56 | 119.9° | 119.9° |
C25 | C26 | H57 | 119.8° | 119.8° |
C24 | C23 | C14 | 119.2° | 120.2° |
C24 | C23 | C28 | 119.3° | 119.8° |
C23 | C24 | H55 | 119.7° | 120.0° |
C26 | C27 | C28 | 120.8° | 120.1° |
C27 | C26 | H57 | 119.8° | 119.9° |
C26 | C27 | H58 | 119.6° | 120.0° |
C16 | C15 | C14 | 122.3° | 120.0° |
C16 | C15 | C17 | 119.2° | 120.0° |
C15 | C16 | H47 | 109.5° | 109.5° |
C15 | C16 | H49 | 109.5° | 109.5° |
C15 | C16 | H48 | 109.5° | 109.5° |
C14 | C23 | C28 | 121.5° | 120.1° |
C23 | C14 | C15 | 122.8° | 120.1° |
C23 | C14 | C13 | 117.4° | 120.1° |
C23 | C28 | C27 | 118.8° | 119.8° |
C23 | C28 | C29 | 122.0° | 120.1° |
C27 | C28 | C29 | 119.2° | 120.1° |
C28 | C27 | H58 | 119.6° | 119.9° |
C14 | C15 | C17 | 118.5° | 120.1° |
C15 | C14 | C13 | 119.7° | 119.9° |
C15 | C17 | C18 | 121.5° | 120.1° |
C15 | C17 | H50 | 119.2° | 120.0° |
C14 | C13 | C12 | 121.9° | 119.9° |
C14 | C13 | H46 | 119.1° | 120.0° |
C8 | C9 | C10 | 105.5° | 107.9° |
C9 | C8 | N7 | 107.3° | 107.8° |
C9 | C8 | H43 | 126.4° | 126.1° |
C8 | C9 | H44 | 127.2° | 126.0° |
C9 | C10 | N11 | 127.9° | 125.9° |
C9 | C10 | N30 | 111.4° | 108.1° |
C10 | C9 | H44 | 127.3° | 126.1° |
C8 | N7 | C6 | 127.8° | 125.9° |
C8 | N7 | N30 | 111.4° | 108.1° |
N7 | C8 | H43 | 126.4° | 126.1° |
C28 | C29 | H59 | 109.5° | 109.5° |
C28 | C29 | H61 | 109.5° | 109.5° |
C28 | C29 | H60 | 109.4° | 109.4° |
C17 | C18 | C12 | 120.4° | 120.1° |
C17 | C18 | O19 | 124.6° | 119.9° |
C18 | C17 | H50 | 119.3° | 120.0° |
C13 | C12 | C18 | 118.0° | 119.9° |
C13 | C12 | N11 | 121.9° | 120.0° |
C12 | C13 | H46 | 119.1° | 120.1° |
C12 | C18 | O19 | 115.0° | 120.0° |
C18 | C12 | N11 | 120.1° | 120.0° |
C18 | O19 | C20 | 118.3° | 117.0° |
C12 | N11 | C10 | 128.7° | 120.0° |
C12 | N11 | H45 | 115.7° | 120.0° |
O19 | C20 | C21 | 107.7° | 109.5° |
O19 | C20 | H52 | 109.9° | 109.4° |
O19 | C20 | H51 | 109.9° | 109.5° |
C20 | C21 | N22 | 110.9° | 109.5° |
C20 | C21 | H54 | 109.1° | 109.4° |
C20 | C21 | H53 | 109.1° | 109.5° |
C21 | C20 | H52 | 109.9° | 109.5° |
C21 | C20 | H51 | 109.9° | 109.5° |
N11 | C10 | N30 | 120.6° | 126.0° |
C10 | N11 | H45 | 115.7° | 120.0° |
C10 | N30 | N7 | 104.5° | 108.2° |
C6 | N7 | N30 | 120.8° | 126.0° |
N7 | C6 | C3 | 113.2° | 109.4° |
N7 | C6 | H41 | 108.5° | 109.5° |
N7 | C6 | H42 | 108.6° | 109.5° |
N22 | C21 | H54 | 109.1° | 109.5° |
N22 | C21 | H53 | 109.1° | 109.5° |
C21 | N22 | H32 | 109.5° | 111.0° |
C21 | N22 | H33 | 109.5° | 111.0° |
C6 | C3 | O2 | 106.6° | 109.5° |
C6 | C3 | C4 | 112.7° | 109.5° |
C6 | C3 | H31 | 109.2° | 109.5° |
C3 | C6 | H41 | 108.6° | 109.5° |
C3 | C6 | H42 | 108.6° | 109.5° |
C3 | O2 | C1 | 114.0° | 114.0° |
O2 | C3 | C4 | 108.6° | 109.5° |
O2 | C3 | H31 | 110.6° | 109.5° |
O2 | C1 | H35 | 109.5° | 109.5° |
O2 | C1 | H36 | 109.4° | 109.4° |
O2 | C1 | H37 | 109.4° | 109.5° |
C3 | C4 | O5 | 111.7° | 109.5° |
C4 | C3 | H31 | 109.1° | 109.5° |
C3 | C4 | H38 | 108.9° | 109.5° |
C3 | C4 | H39 | 108.9° | 109.4° |
O5 | C4 | H38 | 108.9° | 109.5° |
O5 | C4 | H39 | 108.9° | 109.5° |
C4 | O5 | H40 | 109.5° | 114.0° |
H35 | C1 | H36 | 109.4° | 109.5° |
H35 | C1 | H37 | 109.5° | 109.5° |
H36 | C1 | H37 | 109.5° | 109.5° |
H41 | C6 | H42 | 109.4° | 109.5° |
H47 | C16 | H49 | 109.4° | 109.4° |
H47 | C16 | H48 | 109.5° | 109.5° |
H49 | C16 | H48 | 109.5° | 109.4° |
H54 | C21 | H53 | 109.4° | 109.5° |
H38 | C4 | H39 | 109.5° | 109.4° |
H52 | C20 | H51 | 109.5° | 109.5° |
H32 | N22 | H33 | 109.5° | 111.0° |
H59 | C29 | H61 | 109.5° | 109.5° |
H59 | C29 | H60 | 109.5° | 109.5° |
H61 | C29 | H60 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C24 | C25 | C26 | H56 | 180.0° | 179.9° |
C25 | C24 | C23 | H55 | 180.0° | 180.0° |
C24 | C25 | C26 | C27 | 0.1° | 0.0° |
C25 | C24 | C23 | C14 | 178.9° | 180.0° |
C25 | C24 | C23 | C28 | 0.1° | 0.2° |
C24 | C25 | C26 | H57 | 179.9° | 179.9° |
C26 | C25 | C24 | C23 | 0.1° | 0.1° |
C25 | C26 | C27 | H57 | 180.0° | 180.0° |
C25 | C26 | C27 | C28 | 0.1° | 0.3° |
C26 | C25 | C24 | H55 | 179.9° | 179.9° |
C25 | C26 | C27 | H58 | 179.8° | 180.0° |
C24 | C23 | C14 | C28 | 179.0° | 179.8° |
C24 | C23 | C28 | C27 | 0.3° | 0.5° |
C24 | C23 | C14 | C15 | 107.2° | 114.7° |
C24 | C23 | C14 | C13 | 75.7° | 65.2° |
C24 | C23 | C28 | C29 | 178.7° | 179.7° |
C23 | C24 | C25 | H56 | 179.9° | 180.0° |
C26 | C27 | C28 | C23 | 0.3° | 0.6° |
C26 | C27 | C28 | H58 | 180.0° | 179.7° |
C26 | C27 | C28 | C29 | 178.8° | 179.7° |
C27 | C26 | C25 | H56 | 179.9° | 179.9° |
C16 | C15 | C14 | C23 | 2.9° | 0.0° |
C16 | C15 | C14 | C17 | 178.7° | 180.0° |
C16 | C15 | C14 | C13 | 180.0° | 180.0° |
C16 | C15 | C17 | C18 | 179.7° | 179.7° |
C15 | C16 | H47 | H49 | 120.0° | 120.0° |
C15 | C16 | H47 | H48 | 120.0° | 120.1° |
C15 | C16 | H49 | H48 | 120.0° | 120.0° |
C16 | C15 | C17 | H50 | 0.3° | 0.0° |
C14 | C23 | C28 | C27 | 178.7° | 179.7° |
C23 | C14 | C15 | C13 | 177.1° | 180.0° |
C23 | C14 | C15 | C17 | 178.4° | 180.0° |
C14 | C23 | C28 | C29 | 0.3° | 0.0° |
C23 | C14 | C13 | C12 | 179.2° | 180.0° |
C23 | C14 | C13 | H46 | 0.8° | 0.0° |
C14 | C23 | C24 | H55 | 1.1° | 0.0° |
C23 | C28 | C27 | C29 | 178.4° | 179.7° |
C28 | C23 | C14 | C15 | 73.8° | 65.0° |
C28 | C23 | C14 | C13 | 103.3° | 115.0° |
C28 | C23 | C24 | H55 | 179.9° | 179.8° |
C23 | C28 | C27 | H58 | 179.6° | 179.7° |
C23 | C28 | C29 | H59 | 89.2° | 90.0° |
C23 | C28 | C29 | H61 | 150.9° | 150.0° |
C23 | C28 | C29 | H60 | 30.9° | 30.0° |
C28 | C27 | C26 | H57 | 179.9° | 179.7° |
C27 | C28 | C29 | H59 | 89.2° | 89.7° |
C27 | C28 | C29 | H61 | 30.8° | 30.3° |
C27 | C28 | C29 | H60 | 150.8° | 150.3° |
C14 | C15 | C17 | C18 | 0.9° | 0.3° |
C15 | C14 | C13 | C12 | 2.0° | 0.0° |
C15 | C14 | C13 | H46 | 178.1° | 180.0° |
C14 | C15 | C16 | H47 | 89.3° | 90.1° |
C14 | C15 | C16 | H49 | 150.7° | 150.0° |
C14 | C15 | C16 | H48 | 30.7° | 30.0° |
C14 | C15 | C17 | H50 | 179.1° | 180.0° |
C17 | C15 | C14 | C13 | 1.3° | 0.0° |
C15 | C17 | C18 | H50 | 180.0° | 179.7° |
C15 | C17 | C18 | C12 | 1.1° | 0.6° |
C15 | C17 | C18 | O19 | 179.8° | 180.0° |
C17 | C15 | C16 | H47 | 89.4° | 89.9° |
C17 | C15 | C16 | H49 | 30.6° | 30.1° |
C17 | C15 | C16 | H48 | 150.6° | 150.0° |
C14 | C13 | C12 | H46 | 180.0° | 180.0° |
C14 | C13 | C12 | C18 | 2.1° | 0.3° |
C14 | C13 | C12 | N11 | 179.6° | 180.0° |
C8 | C9 | C10 | H44 | 180.0° | 179.9° |
C9 | C8 | N7 | H43 | 180.0° | 179.7° |
C8 | C9 | C10 | N11 | 178.6° | 179.8° |
C8 | C9 | C10 | N30 | 0.7° | 0.3° |
C9 | C8 | N7 | C6 | 179.4° | 179.8° |
C9 | C8 | N7 | N30 | 0.4° | 0.3° |
C10 | C9 | C8 | N7 | 0.6° | 0.0° |
C9 | C10 | N11 | C12 | 10.3° | 174.8° |
C9 | C10 | N11 | N30 | 177.7° | 179.4° |
C9 | C10 | N30 | N7 | 0.4° | 0.5° |
C10 | C9 | C8 | H43 | 179.4° | 179.7° |
C9 | C10 | N11 | H45 | 169.7° | 5.3° |
C8 | N7 | N30 | C10 | 0.0° | 0.5° |
C8 | N7 | C6 | N30 | 178.9° | 179.9° |
C8 | N7 | C6 | C3 | 112.0° | 125.0° |
C8 | N7 | C6 | H41 | 127.5° | 5.0° |
C8 | N7 | C6 | H42 | 8.6° | 115.0° |
N7 | C8 | C9 | H44 | 179.3° | 179.9° |
C29 | C28 | C27 | H58 | 1.2° | 0.0° |
C28 | C29 | H59 | H61 | 120.0° | 120.0° |
C28 | C29 | H59 | H60 | 120.0° | 120.0° |
C28 | C29 | H61 | H60 | 120.0° | 120.0° |
C17 | C18 | C12 | C13 | 1.6° | 0.6° |
C17 | C18 | C12 | O19 | 179.2° | 179.4° |
C17 | C18 | C12 | N11 | 179.2° | 179.7° |
C17 | C18 | O19 | C20 | 13.3° | 0.0° |
C13 | C12 | C18 | N11 | 177.5° | 179.7° |
C13 | C12 | C18 | O19 | 179.2° | 180.0° |
C13 | C12 | N11 | C10 | 40.7° | 6.9° |
C13 | C12 | N11 | H45 | 139.3° | 173.2° |
C12 | C18 | O19 | C20 | 165.9° | 179.4° |
C18 | C12 | N11 | C10 | 141.9° | 173.4° |
C18 | C12 | C13 | H46 | 177.9° | 179.7° |
C18 | C12 | N11 | H45 | 38.2° | 6.5° |
C12 | C18 | C17 | H50 | 178.9° | 179.7° |
O19 | C18 | C12 | N11 | 1.6° | 0.3° |
C18 | O19 | C20 | C21 | 166.5° | 180.0° |
O19 | C18 | C17 | H50 | 0.2° | 0.3° |
C18 | O19 | C20 | H52 | 73.7° | 60.0° |
C18 | O19 | C20 | H51 | 46.8° | 60.0° |
C12 | N11 | C10 | H45 | 180.0° | 179.9° |
C12 | N11 | C10 | N30 | 167.4° | 4.6° |
N11 | C12 | C13 | H46 | 0.5° | 0.0° |
O19 | C20 | C21 | H52 | 119.7° | 120.0° |
O19 | C20 | C21 | H51 | 119.7° | 120.0° |
O19 | C20 | C21 | N22 | 71.9° | 65.0° |
O19 | C20 | C21 | H54 | 167.9° | 175.0° |
O19 | C20 | C21 | H53 | 48.4° | 55.0° |
O19 | C20 | H52 | H51 | 120.8° | 120.0° |
C20 | C21 | N22 | H54 | 120.2° | 119.9° |
C20 | C21 | N22 | H53 | 120.2° | 120.0° |
C20 | C21 | H54 | H53 | 119.3° | 120.0° |
C21 | C20 | H52 | H51 | 120.8° | 120.0° |
C20 | C21 | N22 | H32 | 180.0° | 180.0° |
C20 | C21 | N22 | H33 | 60.0° | 56.0° |
N11 | C10 | N30 | N7 | 178.5° | 180.0° |
N11 | C10 | C9 | H44 | 1.4° | 0.3° |
C10 | N30 | N7 | C6 | 179.0° | 179.6° |
N30 | C10 | C9 | H44 | 179.3° | 179.8° |
N30 | C10 | N11 | H45 | 12.6° | 175.3° |
N7 | C6 | C3 | H41 | 120.6° | 120.0° |
N7 | C6 | C3 | H42 | 120.6° | 120.0° |
N7 | C6 | C3 | O2 | 73.6° | 65.0° |
N7 | C6 | C3 | C4 | 167.3° | 175.0° |
N7 | C6 | C3 | H31 | 45.8° | 55.0° |
N7 | C6 | H41 | H42 | 118.3° | 120.0° |
C6 | N7 | C8 | H43 | 0.7° | 0.1° |
N30 | N7 | C6 | C3 | 69.2° | 55.1° |
N30 | N7 | C6 | H41 | 51.4° | 175.1° |
N30 | N7 | C6 | H42 | 170.3° | 64.9° |
N30 | N7 | C8 | H43 | 179.6° | 180.0° |
N22 | C21 | H54 | H53 | 119.3° | 120.0° |
N22 | C21 | C20 | H52 | 47.9° | 175.0° |
N22 | C21 | C20 | H51 | 168.4° | 55.0° |
C21 | N22 | H32 | H33 | 120.0° | 123.9° |
C6 | C3 | O2 | C4 | 121.7° | 120.0° |
C6 | C3 | O2 | H31 | 118.6° | 120.0° |
C6 | C3 | O2 | C1 | 153.7° | 150.0° |
C6 | C3 | C4 | H31 | 121.5° | 120.0° |
C6 | C3 | C4 | O5 | 78.1° | 55.0° |
C3 | C6 | H41 | H42 | 118.3° | 120.0° |
C6 | C3 | C4 | H38 | 42.2° | 175.0° |
C6 | C3 | C4 | H39 | 161.6° | 65.1° |
O2 | C3 | C4 | H31 | 120.6° | 120.0° |
O2 | C3 | C4 | O5 | 164.0° | 65.0° |
C3 | O2 | C1 | H35 | 180.0° | 60.0° |
C3 | O2 | C1 | H36 | 60.0° | 60.0° |
C3 | O2 | C1 | H37 | 60.0° | 180.0° |
O2 | C3 | C6 | H41 | 165.8° | 55.0° |
O2 | C3 | C6 | H42 | 46.9° | 175.0° |
O2 | C3 | C4 | H38 | 75.7° | 55.0° |
O2 | C3 | C4 | H39 | 43.7° | 175.0° |
C1 | O2 | C3 | C4 | 84.6° | 90.0° |
O2 | C1 | H35 | H36 | 120.0° | 120.0° |
O2 | C1 | H35 | H37 | 120.0° | 120.0° |
O2 | C1 | H36 | H37 | 120.0° | 120.0° |
C1 | O2 | C3 | H31 | 35.1° | 30.0° |
C3 | C4 | O5 | H38 | 120.3° | 120.0° |
C3 | C4 | O5 | H39 | 120.3° | 120.0° |
C4 | C3 | C6 | H41 | 46.8° | 65.0° |
C4 | C3 | C6 | H42 | 72.1° | 55.0° |
C3 | C4 | H38 | H39 | 119.0° | 119.9° |
C3 | C4 | O5 | H40 | 180.0° | 180.0° |
O5 | C4 | C3 | H31 | 43.4° | 175.0° |
O5 | C4 | H38 | H39 | 119.0° | 120.0° |
H35 | C1 | H36 | H37 | 120.0° | 120.0° |
H31 | C3 | C6 | H41 | 74.7° | 175.0° |
H31 | C3 | C6 | H42 | 166.4° | 65.0° |
H31 | C3 | C4 | H38 | 163.7° | 64.9° |
H31 | C3 | C4 | H39 | 76.9° | 55.0° |
H43 | C8 | C9 | H44 | 0.6° | 0.1° |
H47 | C16 | H49 | H48 | 120.0° | 120.0° |
H54 | C21 | C20 | H52 | 72.3° | 55.0° |
H54 | C21 | C20 | H51 | 48.2° | 65.0° |
H54 | C21 | N22 | H32 | 59.8° | 60.0° |
H54 | C21 | N22 | H33 | 179.8° | 176.0° |
H53 | C21 | C20 | H52 | 168.1° | 65.0° |
H53 | C21 | C20 | H51 | 71.3° | 175.0° |
H53 | C21 | N22 | H32 | 59.8° | 60.0° |
H53 | C21 | N22 | H33 | 60.2° | 63.9° |
H55 | C24 | C25 | H56 | 0.1° | 0.0° |
H56 | C25 | C26 | H57 | 0.1° | 0.1° |
H57 | C26 | C27 | H58 | 0.2° | 0.0° |
H38 | C4 | O5 | H40 | 59.7° | 60.0° |
H39 | C4 | O5 | H40 | 59.7° | 60.0° |
H59 | C29 | H61 | H60 | 120.0° | 120.0° |