287
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C24 | O34 | sing | 1.43Å | 1.43Å | |
O34 | N31 | sing | 1.42Å | 1.42Å | |
N31 | C19 | sing | 1.35Å | 1.37Å | |
C19 | O32 | doub | 1.22Å | 1.23Å | |
C19 | C10 | sing | 1.48Å | 1.49Å | |
C4 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
C4 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
C10 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
C8 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C13 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
C13 | C21 | sing | 1.51Å | 1.51Å | |
C15 | N29 | sing | 1.40Å | 1.40Å | |
N29 | C18 | sing | 1.38Å | 1.37Å | |
C18 | N27 | doub | 1.32Å | 1.31Å | Aromatic |
C18 | C16 | sing | 1.42Å | 1.45Å | Aromatic |
N27 | C17 | sing | 1.33Å | 1.38Å | Aromatic |
C22 | C14 | sing | 1.51Å | 1.49Å | |
C16 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | N28 | sing | 1.38Å | 1.36Å | Aromatic |
C17 | N26 | doub | 1.30Å | 1.30Å | Aromatic |
C14 | C11 | sing | 1.41Å | 1.43Å | Aromatic |
N28 | N26 | sing | 1.40Å | 1.36Å | Aromatic |
N28 | C9 | sing | 1.34Å | 1.36Å | Aromatic |
C11 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
C11 | C20 | sing | 1.47Å | 1.46Å | |
O33 | C20 | doub | 1.22Å | 1.22Å | |
C20 | N30 | sing | 1.35Å | 1.37Å | |
N30 | C25 | sing | 1.46Å | 1.45Å | |
C25 | C23 | sing | 1.53Å | 1.52Å | |
C25 | C12 | sing | 1.51Å | 1.51Å | |
C12 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C5 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
C6 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C21 | H213 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C22 | H223 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
C23 | H233 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C24 | H243 | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
N29 | H29 | sing | 0.97Å | 1.00Å | |
N30 | H30 | sing | 0.97Å | 1.00Å | |
N31 | H31 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C24 | O34 | N31 | 108.3° | 114.1° |
O34 | C24 | H241 | 109.5° | 109.5° |
O34 | C24 | H242 | 109.4° | 109.4° |
O34 | C24 | H243 | 109.5° | 109.4° |
O34 | N31 | C19 | 110.5° | 120.0° |
O34 | N31 | H31 | 124.8° | 119.9° |
N31 | C19 | O32 | 123.9° | 120.0° |
N31 | C19 | C10 | 115.7° | 120.0° |
C19 | N31 | H31 | 124.8° | 120.0° |
O32 | C19 | C10 | 120.2° | 120.0° |
C19 | C10 | C4 | 123.7° | 120.1° |
C19 | C10 | C8 | 116.9° | 120.1° |
C10 | C4 | C7 | 120.1° | 120.0° |
C4 | C10 | C8 | 119.5° | 119.8° |
C10 | C4 | H4 | 120.0° | 120.0° |
C4 | C7 | C13 | 120.5° | 120.3° |
C7 | C4 | H4 | 119.9° | 120.0° |
C4 | C7 | H7 | 119.8° | 119.9° |
C10 | C8 | C15 | 120.9° | 119.8° |
C10 | C8 | H8 | 119.6° | 120.1° |
C7 | C13 | C15 | 118.6° | 120.2° |
C7 | C13 | C21 | 119.8° | 119.9° |
C13 | C7 | H7 | 119.8° | 119.9° |
C8 | C15 | C13 | 120.5° | 120.0° |
C8 | C15 | N29 | 117.6° | 120.0° |
C15 | C8 | H8 | 119.5° | 120.1° |
C15 | C13 | C21 | 121.6° | 119.9° |
C13 | C15 | N29 | 121.9° | 120.0° |
C13 | C21 | H211 | 109.5° | 109.4° |
C13 | C21 | H212 | 109.5° | 109.5° |
C13 | C21 | H213 | 109.5° | 109.4° |
C15 | N29 | C18 | 120.2° | 120.0° |
C15 | N29 | H29 | 119.9° | 120.0° |
N29 | C18 | N27 | 122.0° | 120.4° |
N29 | C18 | C16 | 120.8° | 120.4° |
C18 | N29 | H29 | 119.9° | 120.0° |
N27 | C18 | C16 | 117.2° | 119.2° |
C18 | N27 | C17 | 119.9° | 121.6° |
C18 | C16 | C14 | 133.9° | 133.3° |
C18 | C16 | N28 | 117.7° | 118.5° |
N27 | C17 | N26 | 126.8° | 122.3° |
N27 | C17 | H17 | 116.6° | 118.8° |
C22 | C14 | C16 | 129.0° | 126.6° |
C22 | C14 | C11 | 124.9° | 126.6° |
C14 | C22 | H221 | 109.5° | 109.5° |
C14 | C22 | H222 | 109.4° | 109.5° |
C14 | C22 | H223 | 109.4° | 109.5° |
C14 | C16 | N28 | 108.4° | 108.2° |
C16 | C14 | C11 | 106.1° | 106.8° |
C16 | N28 | N26 | 124.6° | 118.2° |
C16 | N28 | C9 | 109.8° | 109.0° |
C17 | N26 | N28 | 113.9° | 120.1° |
N26 | C17 | H17 | 116.6° | 118.8° |
C14 | C11 | C9 | 107.4° | 107.2° |
C14 | C11 | C20 | 126.3° | 126.4° |
N26 | N28 | C9 | 125.6° | 132.7° |
N28 | C9 | C11 | 108.3° | 108.8° |
N28 | C9 | H9 | 125.8° | 125.6° |
C9 | C11 | C20 | 126.3° | 126.4° |
C11 | C9 | H9 | 125.9° | 125.6° |
C11 | C20 | O33 | 121.3° | 120.0° |
C11 | C20 | N30 | 114.8° | 120.0° |
O33 | C20 | N30 | 123.8° | 120.0° |
C20 | N30 | C25 | 120.0° | 120.0° |
C20 | N30 | H30 | 120.0° | 120.0° |
N30 | C25 | C23 | 109.5° | 109.5° |
N30 | C25 | C12 | 110.8° | 109.5° |
N30 | C25 | H25 | 110.5° | 109.5° |
C25 | N30 | H30 | 120.0° | 120.0° |
C23 | C25 | C12 | 114.5° | 109.4° |
C25 | C23 | H231 | 109.5° | 109.4° |
C25 | C23 | H232 | 109.5° | 109.5° |
C25 | C23 | H233 | 109.5° | 109.4° |
C23 | C25 | H25 | 106.4° | 109.5° |
C25 | C12 | C5 | 119.3° | 120.0° |
C25 | C12 | C6 | 122.3° | 120.0° |
C12 | C25 | H25 | 104.9° | 109.5° |
C5 | C12 | C6 | 118.4° | 120.0° |
C12 | C5 | C2 | 120.5° | 120.0° |
C12 | C5 | H5 | 119.8° | 120.0° |
C12 | C6 | C3 | 120.9° | 120.0° |
C12 | C6 | H6 | 119.5° | 120.0° |
C5 | C2 | C1 | 120.4° | 120.0° |
C5 | C2 | H2 | 119.8° | 120.0° |
C2 | C5 | H5 | 119.7° | 120.0° |
C6 | C3 | C1 | 119.9° | 120.0° |
C6 | C3 | H3 | 120.0° | 120.0° |
C3 | C6 | H6 | 119.5° | 120.0° |
C2 | C1 | C3 | 119.9° | 120.0° |
C2 | C1 | H1 | 120.1° | 120.0° |
C1 | C2 | H2 | 119.8° | 120.0° |
C3 | C1 | H1 | 120.0° | 120.0° |
C1 | C3 | H3 | 120.1° | 120.0° |
H211 | C21 | H212 | 109.5° | 109.5° |
H211 | C21 | H213 | 109.4° | 109.5° |
H212 | C21 | H213 | 109.5° | 109.5° |
H221 | C22 | H222 | 109.5° | 109.5° |
H221 | C22 | H223 | 109.5° | 109.5° |
H222 | C22 | H223 | 109.5° | 109.5° |
H231 | C23 | H232 | 109.5° | 109.5° |
H231 | C23 | H233 | 109.4° | 109.5° |
H232 | C23 | H233 | 109.5° | 109.5° |
H241 | C24 | H242 | 109.5° | 109.5° |
H241 | C24 | H243 | 109.4° | 109.5° |
H242 | C24 | H243 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C24 | O34 | N31 | C19 | 106.6° | 180.0° |
O34 | C24 | H241 | H242 | 120.0° | 120.0° |
O34 | C24 | H241 | H243 | 120.0° | 120.0° |
O34 | C24 | H242 | H243 | 120.0° | 119.9° |
C24 | O34 | N31 | H31 | 73.4° | 0.0° |
O34 | N31 | C19 | H31 | 180.0° | 179.9° |
O34 | N31 | C19 | O32 | 17.9° | 0.1° |
O34 | N31 | C19 | C10 | 167.7° | 179.9° |
N31 | O34 | C24 | H241 | 117.1° | 180.0° |
N31 | O34 | C24 | H242 | 122.9° | 60.0° |
N31 | O34 | C24 | H243 | 2.9° | 59.9° |
N31 | C19 | O32 | C10 | 174.2° | 180.0° |
N31 | C19 | C10 | C4 | 18.8° | 0.0° |
N31 | C19 | C10 | C8 | 162.2° | 180.0° |
O32 | C19 | C10 | C4 | 155.9° | 180.0° |
O32 | C19 | C10 | C8 | 23.2° | 0.0° |
O32 | C19 | N31 | H31 | 162.1° | 180.0° |
C19 | C10 | C4 | C8 | 179.0° | 179.9° |
C19 | C10 | C4 | C7 | 178.6° | 180.0° |
C19 | C10 | C8 | C15 | 178.8° | 180.0° |
C19 | C10 | C4 | H4 | 1.4° | 0.3° |
C19 | C10 | C8 | H8 | 1.2° | 0.0° |
C10 | C19 | N31 | H31 | 12.3° | 0.0° |
C10 | C4 | C7 | H4 | 180.0° | 179.7° |
C10 | C4 | C7 | C13 | 1.2° | 0.0° |
C4 | C10 | C8 | C15 | 0.3° | 0.1° |
C10 | C4 | C7 | H7 | 178.8° | 180.0° |
C4 | C10 | C8 | H8 | 179.7° | 179.9° |
C7 | C4 | C10 | C8 | 0.5° | 0.1° |
C4 | C7 | C13 | H7 | 180.0° | 180.0° |
C4 | C7 | C13 | C15 | 1.8° | 0.0° |
C4 | C7 | C13 | C21 | 179.3° | 179.9° |
C10 | C8 | C15 | H8 | 180.0° | 180.0° |
C10 | C8 | C15 | C13 | 0.9° | 0.0° |
C10 | C8 | C15 | N29 | 180.0° | 180.0° |
C8 | C10 | C4 | H4 | 179.6° | 179.8° |
C7 | C13 | C15 | C8 | 1.6° | 0.0° |
C7 | C13 | C15 | C21 | 178.8° | 179.9° |
C7 | C13 | C15 | N29 | 179.3° | 180.0° |
C13 | C7 | C4 | H4 | 178.8° | 179.7° |
C7 | C13 | C21 | H211 | 153.6° | 90.0° |
C7 | C13 | C21 | H212 | 33.6° | 150.0° |
C7 | C13 | C21 | H213 | 86.4° | 30.0° |
C8 | C15 | C13 | N29 | 179.1° | 180.0° |
C8 | C15 | C13 | C21 | 179.5° | 179.9° |
C8 | C15 | N29 | C18 | 85.6° | 21.3° |
C8 | C15 | N29 | H29 | 94.4° | 158.6° |
C13 | C15 | N29 | C18 | 93.6° | 158.6° |
C15 | C13 | C7 | H7 | 178.2° | 180.0° |
C13 | C15 | C8 | H8 | 179.1° | 180.0° |
C15 | C13 | C21 | H211 | 27.6° | 90.0° |
C15 | C13 | C21 | H212 | 147.6° | 29.9° |
C15 | C13 | C21 | H213 | 92.4° | 150.0° |
C13 | C15 | N29 | H29 | 86.4° | 21.4° |
C21 | C13 | C15 | N29 | 0.4° | 0.0° |
C21 | C13 | C7 | H7 | 0.6° | 0.1° |
C13 | C21 | H211 | H212 | 120.0° | 120.0° |
C13 | C21 | H211 | H213 | 120.0° | 120.0° |
C13 | C21 | H212 | H213 | 120.0° | 120.0° |
C15 | N29 | C18 | H29 | 180.0° | 180.0° |
C15 | N29 | C18 | N27 | 0.0° | 6.0° |
C15 | N29 | C18 | C16 | 179.9° | 173.9° |
N29 | C15 | C8 | H8 | 0.0° | 0.0° |
N29 | C18 | N27 | C16 | 180.0° | 179.9° |
N29 | C18 | N27 | C17 | 178.1° | 180.0° |
N29 | C18 | C16 | C14 | 1.1° | 0.0° |
N29 | C18 | C16 | N28 | 178.0° | 179.8° |
N27 | C18 | C16 | C14 | 178.8° | 179.9° |
N27 | C18 | C16 | N28 | 2.0° | 0.3° |
C18 | N27 | C17 | N26 | 1.4° | 0.3° |
C18 | N27 | C17 | H17 | 178.6° | 179.9° |
N27 | C18 | N29 | H29 | 179.9° | 174.0° |
C16 | C18 | N27 | C17 | 2.0° | 0.1° |
C18 | C16 | C14 | C22 | 0.5° | 0.0° |
C18 | C16 | C14 | N28 | 179.2° | 179.8° |
C18 | C16 | C14 | C11 | 179.4° | 180.0° |
C18 | C16 | N28 | N26 | 1.4° | 0.2° |
C18 | C16 | N28 | C9 | 179.6° | 179.8° |
C16 | C18 | N29 | H29 | 0.1° | 6.0° |
N27 | C17 | N26 | H17 | 180.0° | 179.6° |
N27 | C17 | N26 | N28 | 0.7° | 0.3° |
C22 | C14 | C16 | C11 | 179.9° | 180.0° |
C22 | C14 | C16 | N28 | 179.7° | 179.8° |
C22 | C14 | C11 | C9 | 179.8° | 180.0° |
C22 | C14 | C11 | C20 | 0.7° | 0.1° |
C14 | C22 | H221 | H222 | 120.0° | 120.0° |
C14 | C22 | H221 | H223 | 120.0° | 120.0° |
C14 | C22 | H222 | H223 | 120.0° | 120.0° |
C14 | C16 | N28 | N26 | 179.2° | 179.9° |
C14 | C16 | N28 | C9 | 0.2° | 0.4° |
C16 | C14 | C11 | C9 | 0.1° | 0.0° |
C16 | C14 | C11 | C20 | 179.2° | 180.0° |
C16 | C14 | C22 | H221 | 10.7° | 84.3° |
C16 | C14 | C22 | H222 | 130.7° | 35.7° |
C16 | C14 | C22 | H223 | 109.3° | 155.7° |
C16 | N28 | N26 | C17 | 0.7° | 0.1° |
N28 | C16 | C14 | C11 | 0.2° | 0.2° |
C16 | N28 | N26 | C9 | 178.8° | 179.4° |
C16 | N28 | C9 | C11 | 0.2° | 0.4° |
C16 | N28 | C9 | H9 | 179.8° | 179.9° |
C17 | N26 | N28 | C9 | 179.5° | 179.3° |
C14 | C11 | C9 | N28 | 0.1° | 0.3° |
C14 | C11 | C9 | C20 | 179.1° | 179.9° |
C14 | C11 | C20 | O33 | 7.7° | 0.0° |
C14 | C11 | C20 | N30 | 171.0° | 179.9° |
C14 | C11 | C9 | H9 | 180.0° | 180.0° |
C11 | C14 | C22 | H221 | 169.4° | 95.6° |
C11 | C14 | C22 | H222 | 49.4° | 144.3° |
C11 | C14 | C22 | H223 | 70.6° | 24.4° |
N26 | N28 | C9 | C11 | 179.2° | 179.9° |
N26 | N28 | C9 | H9 | 0.9° | 0.4° |
N28 | N26 | C17 | H17 | 179.4° | 180.0° |
N28 | C9 | C11 | H9 | 180.0° | 179.7° |
N28 | C9 | C11 | C20 | 179.1° | 179.8° |
C9 | C11 | C20 | O33 | 171.2° | 179.9° |
C9 | C11 | C20 | N30 | 10.1° | 0.0° |
C11 | C20 | O33 | N30 | 178.6° | 179.9° |
C11 | C20 | N30 | C25 | 177.6° | 180.0° |
C20 | C11 | C9 | H9 | 0.9° | 0.1° |
C11 | C20 | N30 | H30 | 2.4° | 0.1° |
O33 | C20 | N30 | C25 | 3.8° | 0.1° |
O33 | C20 | N30 | H30 | 176.2° | 180.0° |
C20 | N30 | C25 | H30 | 180.0° | 179.9° |
C20 | N30 | C25 | C23 | 123.4° | 85.1° |
C20 | N30 | C25 | C12 | 109.4° | 155.0° |
C20 | N30 | C25 | H25 | 6.5° | 35.0° |
N30 | C25 | C23 | C12 | 125.1° | 120.0° |
N30 | C25 | C23 | H25 | 119.4° | 120.0° |
N30 | C25 | C12 | H25 | 119.3° | 120.0° |
N30 | C25 | C12 | C5 | 146.2° | 140.0° |
N30 | C25 | C12 | C6 | 33.2° | 39.7° |
N30 | C25 | C23 | H231 | 56.1° | 60.0° |
N30 | C25 | C23 | H232 | 63.9° | 180.0° |
N30 | C25 | C23 | H233 | 176.1° | 60.0° |
C23 | C25 | C12 | H25 | 116.3° | 120.0° |
C23 | C25 | C12 | C5 | 89.4° | 100.0° |
C23 | C25 | C12 | C6 | 91.2° | 80.3° |
C25 | C23 | H231 | H232 | 120.0° | 120.0° |
C25 | C23 | H231 | H233 | 120.0° | 119.9° |
C25 | C23 | H232 | H233 | 120.0° | 119.9° |
C23 | C25 | N30 | H30 | 56.6° | 95.0° |
C25 | C12 | C5 | C6 | 179.5° | 179.7° |
C25 | C12 | C5 | C2 | 180.0° | 180.0° |
C25 | C12 | C6 | C3 | 179.9° | 179.9° |
C25 | C12 | C5 | H5 | 0.0° | 0.0° |
C25 | C12 | C6 | H6 | 0.2° | 0.0° |
C12 | C25 | C23 | H231 | 178.7° | 60.0° |
C12 | C25 | C23 | H232 | 61.3° | 60.0° |
C12 | C25 | C23 | H233 | 58.8° | 180.0° |
C12 | C25 | N30 | H30 | 70.6° | 24.9° |
C12 | C5 | C2 | H5 | 180.0° | 180.0° |
C5 | C12 | C6 | C3 | 0.4° | 0.4° |
C12 | C5 | C2 | C1 | 0.3° | 0.0° |
C12 | C5 | C2 | H2 | 179.7° | 180.0° |
C5 | C12 | C6 | H6 | 179.6° | 179.7° |
C5 | C12 | C25 | H25 | 27.0° | 20.0° |
C6 | C12 | C5 | C2 | 0.5° | 0.3° |
C12 | C6 | C3 | H6 | 180.0° | 180.0° |
C12 | C6 | C3 | C1 | 0.1° | 0.1° |
C12 | C6 | C3 | H3 | 179.9° | 179.9° |
C6 | C12 | C5 | H5 | 179.5° | 179.7° |
C6 | C12 | C25 | H25 | 152.5° | 159.7° |
C5 | C2 | C1 | H2 | 180.0° | 180.0° |
C5 | C2 | C1 | C3 | 0.0° | 0.3° |
C5 | C2 | C1 | H1 | 180.0° | 180.0° |
C6 | C3 | C1 | C2 | 0.1° | 0.2° |
C6 | C3 | C1 | H3 | 180.0° | 180.0° |
C6 | C3 | C1 | H1 | 179.9° | 180.0° |
C2 | C1 | C3 | H1 | 180.0° | 179.8° |
C2 | C1 | C3 | H3 | 179.9° | 179.7° |
C1 | C2 | C5 | H5 | 179.7° | 180.0° |
C3 | C1 | C2 | H2 | 180.0° | 179.7° |
C1 | C3 | C6 | H6 | 179.9° | 179.9° |
H1 | C1 | C2 | H2 | 0.0° | 0.1° |
H1 | C1 | C3 | H3 | 0.1° | 0.0° |
H2 | C2 | C5 | H5 | 0.3° | 0.0° |
H3 | C3 | C6 | H6 | 0.1° | 0.0° |
H4 | C4 | C7 | H7 | 1.2° | 0.3° |
H211 | C21 | H212 | H213 | 120.0° | 120.1° |
H221 | C22 | H222 | H223 | 120.0° | 120.0° |
H231 | C23 | H232 | H233 | 120.0° | 120.1° |
H231 | C23 | C25 | H25 | 63.3° | 180.0° |
H232 | C23 | C25 | H25 | 176.7° | 60.0° |
H233 | C23 | C25 | H25 | 56.7° | 60.0° |
H241 | C24 | H242 | H243 | 120.0° | 120.1° |
H25 | C25 | N30 | H30 | 173.5° | 144.9° |