8XP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C20 | C16 | sing | 1.53Å | 1.53Å | |
C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
C21 | C16 | sing | 1.53Å | 1.53Å | |
C16 | N11 | sing | 1.47Å | 1.49Å | |
C16 | C22 | sing | 1.53Å | 1.53Å | |
O7 | C4 | sing | 1.35Å | 1.38Å | Aromatic |
O7 | C8 | sing | 1.34Å | 1.38Å | Aromatic |
O15 | C10 | doub | 1.22Å | 1.23Å | |
C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
C28 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
C29 | C30 | sing | 1.39Å | 1.37Å | Aromatic |
N11 | C10 | sing | 1.35Å | 1.35Å | |
C10 | C12 | sing | 1.48Å | 1.50Å | |
C14 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
C1 | C13 | sing | 1.48Å | 1.49Å | |
C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
C12 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
C13 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
C8 | C23 | sing | 1.47Å | 1.47Å | |
C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
C23 | C32 | doub | 1.40Å | 1.40Å | Aromatic |
C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | C9 | sing | 1.47Å | 1.46Å | Aromatic |
C30 | F33 | sing | 1.35Å | 1.36Å | |
C30 | C31 | doub | 1.39Å | 1.37Å | Aromatic |
C17 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | C24 | sing | 1.47Å | 1.48Å | |
C32 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
C24 | N26 | sing | 1.35Å | 1.33Å | |
C24 | O25 | doub | 1.22Å | 1.23Å | |
N26 | C27 | sing | 1.47Å | 1.46Å | |
C18 | H40 | sing | 1.08Å | 1.08Å | |
C17 | H39 | sing | 1.08Å | 1.08Å | |
C19 | H41 | sing | 1.08Å | 1.08Å | |
C20 | H44 | sing | 1.09Å | 1.10Å | |
C20 | H43 | sing | 1.09Å | 1.10Å | |
C20 | H42 | sing | 1.09Å | 1.10Å | |
C21 | H47 | sing | 1.09Å | 1.10Å | |
C21 | H45 | sing | 1.09Å | 1.10Å | |
C21 | H46 | sing | 1.09Å | 1.10Å | |
C22 | H48 | sing | 1.09Å | 1.10Å | |
C22 | H50 | sing | 1.09Å | 1.10Å | |
C22 | H49 | sing | 1.09Å | 1.10Å | |
C27 | H54 | sing | 1.09Å | 1.10Å | |
C27 | H52 | sing | 1.09Å | 1.10Å | |
C27 | H53 | sing | 1.09Å | 1.10Å | |
C2 | H34 | sing | 1.08Å | 1.08Å | |
C3 | H35 | sing | 1.08Å | 1.08Å | |
C6 | H36 | sing | 1.08Å | 1.08Å | |
N11 | H37 | sing | 0.97Å | 1.00Å | |
C14 | H38 | sing | 1.08Å | 1.08Å | |
N26 | H51 | sing | 0.97Å | 1.00Å | |
C28 | H55 | sing | 1.08Å | 1.08Å | |
C29 | H56 | sing | 1.08Å | 1.08Å | |
C31 | H57 | sing | 1.08Å | 1.08Å | |
C32 | H58 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C20 | C16 | C21 | 109.9° | 109.5° |
C20 | C16 | N11 | 109.0° | 109.5° |
C20 | C16 | C22 | 110.0° | 109.5° |
C16 | C20 | H44 | 109.5° | 109.5° |
C16 | C20 | H43 | 109.5° | 109.4° |
C16 | C20 | H42 | 109.5° | 109.4° |
C2 | C3 | C4 | 117.5° | 120.2° |
C3 | C2 | C1 | 122.0° | 120.6° |
C3 | C2 | H34 | 119.0° | 119.7° |
C2 | C3 | H35 | 121.2° | 119.9° |
C3 | C4 | O7 | 126.6° | 132.5° |
C3 | C4 | C5 | 122.7° | 119.4° |
C4 | C3 | H35 | 121.3° | 119.9° |
C2 | C1 | C13 | 120.7° | 120.1° |
C2 | C1 | C6 | 118.7° | 119.9° |
C1 | C2 | H34 | 119.0° | 119.8° |
C21 | C16 | N11 | 108.7° | 109.4° |
C21 | C16 | C22 | 110.0° | 109.5° |
C16 | C21 | H47 | 109.5° | 109.5° |
C16 | C21 | H45 | 109.5° | 109.4° |
C16 | C21 | H46 | 109.5° | 109.5° |
N11 | C16 | C22 | 109.2° | 109.4° |
C16 | N11 | C10 | 126.0° | 120.0° |
C16 | N11 | H37 | 117.0° | 120.0° |
C16 | C22 | H48 | 109.5° | 109.5° |
C16 | C22 | H50 | 109.4° | 109.5° |
C16 | C22 | H49 | 109.5° | 109.5° |
C4 | O7 | C8 | 106.4° | 111.4° |
O7 | C4 | C5 | 110.7° | 108.1° |
O7 | C8 | C23 | 114.8° | 125.3° |
O7 | C8 | C9 | 111.0° | 109.3° |
O15 | C10 | N11 | 121.1° | 120.0° |
O15 | C10 | C12 | 120.6° | 120.1° |
C4 | C5 | C6 | 119.1° | 120.4° |
C4 | C5 | C9 | 105.4° | 105.7° |
C29 | C28 | C23 | 120.8° | 119.9° |
C28 | C29 | C30 | 118.3° | 120.1° |
C29 | C28 | H55 | 119.6° | 120.1° |
C28 | C29 | H56 | 120.8° | 119.9° |
C28 | C23 | C8 | 121.3° | 120.1° |
C28 | C23 | C32 | 118.6° | 119.7° |
C23 | C28 | H55 | 119.6° | 120.1° |
C29 | C30 | F33 | 118.6° | 119.8° |
C29 | C30 | C31 | 122.9° | 120.3° |
C30 | C29 | H56 | 120.8° | 120.0° |
N11 | C10 | C12 | 118.4° | 120.0° |
C10 | N11 | H37 | 117.0° | 120.0° |
C10 | C12 | C14 | 115.5° | 120.1° |
C10 | C12 | C17 | 125.4° | 120.1° |
C12 | C14 | C13 | 121.3° | 119.8° |
C14 | C12 | C17 | 119.1° | 119.8° |
C12 | C14 | H38 | 119.3° | 120.1° |
C14 | C13 | C1 | 119.8° | 120.0° |
C14 | C13 | C18 | 118.5° | 119.8° |
C13 | C14 | H38 | 119.3° | 120.1° |
C13 | C1 | C6 | 120.3° | 120.0° |
C1 | C13 | C18 | 121.8° | 120.1° |
C1 | C6 | C5 | 119.9° | 119.6° |
C1 | C6 | H36 | 120.0° | 120.3° |
C12 | C17 | C19 | 120.1° | 120.1° |
C12 | C17 | H39 | 120.0° | 119.9° |
C13 | C18 | C19 | 120.6° | 120.2° |
C13 | C18 | H40 | 119.7° | 119.9° |
C23 | C8 | C9 | 134.0° | 125.3° |
C8 | C23 | C32 | 120.1° | 120.1° |
C8 | C9 | C5 | 106.5° | 105.5° |
C8 | C9 | C24 | 129.5° | 127.2° |
C23 | C32 | C31 | 120.8° | 119.9° |
C23 | C32 | H58 | 119.6° | 120.1° |
C6 | C5 | C9 | 135.4° | 133.9° |
C5 | C6 | H36 | 120.0° | 120.2° |
C5 | C9 | C24 | 124.0° | 127.3° |
F33 | C30 | C31 | 118.3° | 119.9° |
C30 | C31 | C32 | 118.5° | 120.1° |
C30 | C31 | H57 | 120.7° | 120.0° |
C17 | C19 | C18 | 120.4° | 120.3° |
C19 | C17 | H39 | 119.9° | 120.0° |
C17 | C19 | H41 | 119.8° | 119.8° |
C19 | C18 | H40 | 119.7° | 119.9° |
C18 | C19 | H41 | 119.8° | 119.9° |
C9 | C24 | N26 | 115.6° | 120.0° |
C9 | C24 | O25 | 120.6° | 120.0° |
C32 | C31 | H57 | 120.7° | 119.9° |
C31 | C32 | H58 | 119.6° | 120.0° |
N26 | C24 | O25 | 123.7° | 120.0° |
C24 | N26 | C27 | 122.3° | 120.0° |
C24 | N26 | H51 | 118.9° | 120.0° |
N26 | C27 | H54 | 109.5° | 109.5° |
N26 | C27 | H52 | 109.5° | 109.5° |
N26 | C27 | H53 | 109.4° | 109.5° |
C27 | N26 | H51 | 118.9° | 120.0° |
H44 | C20 | H43 | 109.5° | 109.5° |
H44 | C20 | H42 | 109.4° | 109.4° |
H43 | C20 | H42 | 109.5° | 109.5° |
H47 | C21 | H45 | 109.5° | 109.5° |
H47 | C21 | H46 | 109.4° | 109.5° |
H45 | C21 | H46 | 109.5° | 109.5° |
H48 | C22 | H50 | 109.5° | 109.4° |
H48 | C22 | H49 | 109.4° | 109.4° |
H50 | C22 | H49 | 109.5° | 109.4° |
H54 | C27 | H52 | 109.5° | 109.5° |
H54 | C27 | H53 | 109.5° | 109.4° |
H52 | C27 | H53 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C20 | C16 | C21 | N11 | 119.2° | 120.0° |
C20 | C16 | C21 | C22 | 121.3° | 120.0° |
C20 | C16 | N11 | C22 | 120.2° | 120.0° |
C20 | C16 | N11 | C10 | 57.6° | 60.0° |
C16 | C20 | H44 | H43 | 120.0° | 120.0° |
C16 | C20 | H44 | H42 | 120.0° | 119.9° |
C16 | C20 | H43 | H42 | 120.0° | 120.0° |
C20 | C16 | C21 | H47 | 180.0° | 60.0° |
C20 | C16 | C21 | H45 | 60.0° | 60.0° |
C20 | C16 | C21 | H46 | 60.0° | 180.0° |
C20 | C16 | C22 | H48 | 180.0° | 180.0° |
C20 | C16 | C22 | H50 | 60.0° | 60.0° |
C20 | C16 | C22 | H49 | 60.0° | 60.0° |
C20 | C16 | N11 | H37 | 122.4° | 119.9° |
C2 | C3 | C4 | H35 | 180.0° | 180.0° |
C3 | C2 | C1 | H34 | 180.0° | 180.0° |
C2 | C3 | C4 | O7 | 174.6° | 180.0° |
C2 | C3 | C4 | C5 | 2.3° | 0.1° |
C3 | C2 | C1 | C13 | 171.3° | 180.0° |
C3 | C2 | C1 | C6 | 2.0° | 0.3° |
C4 | C3 | C2 | C1 | 0.6° | 0.0° |
C3 | C4 | O7 | C5 | 177.2° | 179.9° |
C3 | C4 | O7 | C8 | 177.6° | 180.0° |
C3 | C4 | C5 | C6 | 1.3° | 0.1° |
C3 | C4 | C5 | C9 | 178.1° | 180.0° |
C4 | C3 | C2 | H34 | 179.4° | 180.0° |
C2 | C1 | C13 | C14 | 40.6° | 0.5° |
C2 | C1 | C13 | C6 | 173.1° | 179.7° |
C2 | C1 | C13 | C18 | 140.0° | 179.7° |
C2 | C1 | C6 | C5 | 2.9° | 0.5° |
C1 | C2 | C3 | H35 | 179.4° | 180.0° |
C2 | C1 | C6 | H36 | 177.1° | 179.7° |
C21 | C16 | N11 | C22 | 120.0° | 120.0° |
C21 | C16 | N11 | C10 | 177.3° | 180.0° |
C21 | C16 | C20 | H44 | 180.0° | 179.9° |
C21 | C16 | C20 | H43 | 60.0° | 60.0° |
C21 | C16 | C20 | H42 | 60.0° | 60.0° |
C16 | C21 | H47 | H45 | 120.0° | 119.9° |
C16 | C21 | H47 | H46 | 120.0° | 120.0° |
C16 | C21 | H45 | H46 | 120.0° | 120.0° |
C21 | C16 | C22 | H48 | 58.7° | 59.9° |
C21 | C16 | C22 | H50 | 178.7° | 60.0° |
C21 | C16 | C22 | H49 | 61.3° | 180.0° |
C21 | C16 | N11 | H37 | 2.7° | 0.1° |
C16 | N11 | C10 | O15 | 2.6° | 0.0° |
C16 | N11 | C10 | H37 | 180.0° | 179.9° |
C16 | N11 | C10 | C12 | 178.2° | 180.0° |
N11 | C16 | C20 | H44 | 61.0° | 60.0° |
N11 | C16 | C20 | H43 | 59.0° | 180.0° |
N11 | C16 | C20 | H42 | 179.0° | 60.0° |
N11 | C16 | C21 | H47 | 60.8° | 60.0° |
N11 | C16 | C21 | H45 | 179.2° | 180.0° |
N11 | C16 | C21 | H46 | 59.2° | 60.0° |
N11 | C16 | C22 | H48 | 60.5° | 60.0° |
N11 | C16 | C22 | H50 | 59.5° | 180.0° |
N11 | C16 | C22 | H49 | 179.6° | 60.0° |
C22 | C16 | N11 | C10 | 62.6° | 60.0° |
C22 | C16 | C20 | H44 | 58.6° | 60.0° |
C22 | C16 | C20 | H43 | 178.6° | 60.0° |
C22 | C16 | C20 | H42 | 61.4° | 180.0° |
C22 | C16 | C21 | H47 | 58.7° | 180.0° |
C22 | C16 | C21 | H45 | 61.4° | 60.1° |
C22 | C16 | C21 | H46 | 178.7° | 60.0° |
C16 | C22 | H48 | H50 | 120.0° | 120.0° |
C16 | C22 | H48 | H49 | 120.0° | 120.1° |
C16 | C22 | H50 | H49 | 120.0° | 120.0° |
C22 | C16 | N11 | H37 | 117.4° | 120.1° |
C4 | O7 | C8 | C23 | 175.6° | 179.9° |
C4 | O7 | C8 | C9 | 0.1° | 0.0° |
O7 | C4 | C5 | C6 | 176.0° | 179.8° |
O7 | C4 | C5 | C9 | 0.7° | 0.1° |
O7 | C4 | C3 | H35 | 5.4° | 0.1° |
C8 | O7 | C4 | C5 | 0.5° | 0.1° |
O7 | C8 | C23 | C28 | 21.2° | 179.7° |
O7 | C8 | C23 | C9 | 174.3° | 180.0° |
O7 | C8 | C23 | C32 | 157.0° | 0.0° |
O7 | C8 | C9 | C5 | 0.5° | 0.0° |
O7 | C8 | C9 | C24 | 178.7° | 179.9° |
O15 | C10 | N11 | C12 | 179.3° | 180.0° |
O15 | C10 | C12 | C14 | 24.5° | 0.7° |
O15 | C10 | C12 | C17 | 156.1° | 180.0° |
O15 | C10 | N11 | H37 | 177.4° | 179.9° |
C4 | C5 | C6 | C1 | 1.4° | 0.4° |
C4 | C5 | C9 | C8 | 0.8° | 0.1° |
C4 | C5 | C6 | C9 | 175.6° | 179.8° |
C4 | C5 | C9 | C24 | 179.1° | 180.0° |
C5 | C4 | C3 | H35 | 177.7° | 180.0° |
C4 | C5 | C6 | H36 | 178.6° | 179.7° |
C29 | C28 | C23 | H55 | 180.0° | 179.9° |
C28 | C29 | C30 | H56 | 180.0° | 179.9° |
C29 | C28 | C23 | C8 | 177.0° | 179.7° |
C29 | C28 | C23 | C32 | 1.3° | 0.0° |
C28 | C29 | C30 | F33 | 172.9° | 179.9° |
C28 | C29 | C30 | C31 | 2.0° | 0.0° |
C23 | C28 | C29 | C30 | 0.0° | 0.1° |
C28 | C23 | C8 | C32 | 178.2° | 179.7° |
C28 | C23 | C8 | C9 | 164.5° | 0.2° |
C28 | C23 | C32 | C31 | 0.6° | 0.0° |
C23 | C28 | C29 | H56 | 179.9° | 180.0° |
C28 | C23 | C32 | H58 | 179.4° | 179.8° |
C29 | C30 | F33 | C31 | 175.2° | 180.0° |
C29 | C30 | C31 | C32 | 2.7° | 0.0° |
C30 | C29 | C28 | H55 | 179.9° | 180.0° |
C29 | C30 | C31 | H57 | 177.3° | 180.0° |
N11 | C10 | C12 | C14 | 154.8° | 179.3° |
N11 | C10 | C12 | C17 | 24.6° | 0.0° |
C10 | C12 | C14 | C17 | 179.5° | 179.3° |
C10 | C12 | C14 | C13 | 177.8° | 179.8° |
C10 | C12 | C17 | C19 | 177.0° | 180.0° |
C10 | C12 | C17 | H39 | 3.0° | 0.5° |
C12 | C10 | N11 | H37 | 1.8° | 0.1° |
C10 | C12 | C14 | H38 | 2.2° | 0.7° |
C12 | C14 | C13 | H38 | 180.0° | 179.5° |
C12 | C14 | C13 | C1 | 179.3° | 179.7° |
C12 | C14 | C13 | C18 | 0.1° | 0.1° |
C14 | C12 | C17 | C19 | 2.4° | 0.7° |
C14 | C12 | C17 | H39 | 177.6° | 179.8° |
C14 | C13 | C1 | C18 | 179.4° | 179.8° |
C14 | C13 | C1 | C6 | 132.5° | 179.8° |
C13 | C14 | C12 | C17 | 1.6° | 0.5° |
C14 | C13 | C18 | C19 | 1.0° | 0.2° |
C14 | C13 | C18 | H40 | 179.0° | 179.8° |
C13 | C1 | C6 | C5 | 170.3° | 179.8° |
C1 | C13 | C18 | C19 | 178.4° | 180.0° |
C1 | C13 | C18 | H40 | 1.6° | 0.0° |
C13 | C1 | C2 | H34 | 8.7° | 0.0° |
C13 | C1 | C6 | H36 | 9.7° | 0.0° |
C1 | C13 | C14 | H38 | 0.7° | 0.2° |
C6 | C1 | C13 | C18 | 46.9° | 0.0° |
C1 | C6 | C5 | H36 | 180.0° | 179.9° |
C1 | C6 | C5 | C9 | 174.2° | 179.8° |
C6 | C1 | C2 | H34 | 178.0° | 179.7° |
C12 | C17 | C19 | H39 | 180.0° | 179.5° |
C12 | C17 | C19 | C18 | 1.6° | 0.5° |
C12 | C17 | C19 | H41 | 178.5° | 179.5° |
C17 | C12 | C14 | H38 | 178.4° | 180.0° |
C13 | C18 | C19 | C17 | 0.2° | 0.0° |
C13 | C18 | C19 | H40 | 180.0° | 179.9° |
C13 | C18 | C19 | H41 | 179.8° | 180.0° |
C18 | C13 | C14 | H38 | 180.0° | 179.6° |
C23 | C8 | C9 | C5 | 174.0° | 180.0° |
C23 | C8 | C9 | C24 | 4.2° | 0.1° |
C8 | C23 | C32 | C31 | 177.7° | 179.8° |
C8 | C23 | C28 | H55 | 3.0° | 0.2° |
C8 | C23 | C32 | H58 | 2.3° | 0.0° |
C9 | C8 | C23 | C32 | 17.3° | 180.0° |
C8 | C9 | C5 | C6 | 175.2° | 179.8° |
C8 | C9 | C5 | C24 | 178.3° | 179.9° |
C8 | C9 | C24 | N26 | 61.8° | 90.0° |
C8 | C9 | C24 | O25 | 117.8° | 90.1° |
C23 | C32 | C31 | C30 | 1.4° | 0.0° |
C23 | C32 | C31 | H58 | 180.0° | 179.8° |
C32 | C23 | C28 | H55 | 178.7° | 180.0° |
C23 | C32 | C31 | H57 | 178.6° | 180.0° |
C6 | C5 | C9 | C24 | 3.1° | 0.1° |
C5 | C9 | C24 | N26 | 120.3° | 89.9° |
C5 | C9 | C24 | O25 | 60.1° | 90.0° |
C9 | C5 | C6 | H36 | 5.8° | 0.1° |
F33 | C30 | C31 | C32 | 172.2° | 180.0° |
F33 | C30 | C29 | H56 | 7.1° | 0.0° |
F33 | C30 | C31 | H57 | 7.8° | 0.0° |
C30 | C31 | C32 | H57 | 180.0° | 180.0° |
C31 | C30 | C29 | H56 | 178.0° | 179.9° |
C30 | C31 | C32 | H58 | 178.7° | 179.7° |
C17 | C19 | C18 | H41 | 180.0° | 180.0° |
C17 | C19 | C18 | H40 | 179.8° | 180.0° |
C18 | C19 | C17 | H39 | 178.4° | 180.0° |
C9 | C24 | N26 | O25 | 179.6° | 179.9° |
C9 | C24 | N26 | C27 | 171.4° | 180.0° |
C9 | C24 | N26 | H51 | 8.5° | 0.1° |
C24 | N26 | C27 | H51 | 180.0° | 179.9° |
C24 | N26 | C27 | H54 | 180.0° | 179.9° |
C24 | N26 | C27 | H52 | 60.0° | 60.0° |
C24 | N26 | C27 | H53 | 60.0° | 60.0° |
O25 | C24 | N26 | C27 | 8.2° | 0.1° |
O25 | C24 | N26 | H51 | 171.9° | 180.0° |
N26 | C27 | H54 | H52 | 120.0° | 120.0° |
N26 | C27 | H54 | H53 | 120.0° | 120.0° |
N26 | C27 | H52 | H53 | 120.0° | 120.0° |
H40 | C18 | C19 | H41 | 0.2° | 0.0° |
H39 | C17 | C19 | H41 | 1.5° | 0.0° |
H44 | C20 | H43 | H42 | 120.0° | 120.0° |
H47 | C21 | H45 | H46 | 120.0° | 120.0° |
H48 | C22 | H50 | H49 | 120.0° | 119.9° |
H54 | C27 | H52 | H53 | 120.0° | 119.9° |
H54 | C27 | N26 | H51 | 0.0° | 0.0° |
H52 | C27 | N26 | H51 | 120.0° | 120.1° |
H53 | C27 | N26 | H51 | 120.1° | 120.0° |
H34 | C2 | C3 | H35 | 0.6° | 0.0° |
H55 | C28 | C29 | H56 | 0.1° | 0.1° |
H57 | C31 | C32 | H58 | 1.3° | 0.3° |