E6U
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
C2 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C7 | sing | 1.36Å | 1.38Å | Aromatic |
C4 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
C5 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C6 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C7 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
C8 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
C9 | C12 | sing | 1.41Å | 1.38Å | Aromatic |
C9 | C14 | sing | 1.47Å | 1.46Å | |
C10 | C16 | sing | 1.48Å | 1.47Å | |
C11 | C19 | sing | 1.51Å | 1.49Å | |
C12 | N25 | sing | 1.38Å | 1.41Å | |
C13 | C14 | doub | 1.37Å | 1.34Å | |
C13 | C15 | sing | 1.40Å | 1.48Å | |
C14 | O33 | sing | 1.35Å | 1.36Å | |
C15 | N25 | sing | 1.34Å | 1.38Å | |
C15 | O30 | doub | 1.22Å | 1.22Å | |
C16 | N28 | sing | 1.35Å | 1.39Å | |
C16 | O31 | doub | 1.22Å | 1.22Å | |
C17 | C23 | sing | 1.51Å | 1.50Å | |
C17 | N29 | sing | 1.35Å | 1.37Å | |
C17 | O32 | doub | 1.21Å | 1.22Å | |
C18 | N24 | sing | 1.38Å | 1.29Å | |
C18 | N26 | sing | 1.37Å | 1.38Å | |
C18 | N27 | doub | 1.30Å | 1.38Å | |
C19 | C23 | sing | 1.53Å | 1.53Å | |
C20 | C21 | sing | 1.53Å | 1.52Å | |
C20 | C22 | sing | 1.53Å | 1.51Å | |
C21 | N24 | sing | 1.46Å | 1.47Å | |
C22 | N29 | sing | 1.46Å | 1.44Å | |
C23 | N28 | sing | 1.46Å | 1.46Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
N25 | H25 | sing | 0.97Å | 1.00Å | |
N24 | H24 | sing | 0.97Å | 1.00Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
O33 | H33 | sing | 0.97Å | 0.95Å | |
N28 | H28 | sing | 0.97Å | 1.00Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
N29 | H29 | sing | 0.97Å | 1.00Å | |
N26 | H261 | sing | 0.97Å | 1.00Å | |
N26 | H262 | sing | 0.97Å | 1.00Å | |
N27 | H27 | sing | 0.97Å | 1.00Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C3 | 120.2° | 120.0° |
C1 | C2 | C5 | 119.0° | 120.0° |
C2 | C1 | H1 | 119.9° | 120.0° |
C1 | C2 | H2 | 120.5° | 120.0° |
C1 | C3 | C6 | 120.6° | 120.0° |
C3 | C1 | H1 | 119.9° | 120.0° |
C1 | C3 | H3 | 119.7° | 119.9° |
C2 | C5 | C11 | 121.2° | 120.0° |
C5 | C2 | H2 | 120.5° | 120.0° |
C2 | C5 | H5 | 119.4° | 120.0° |
C3 | C6 | C11 | 119.6° | 120.0° |
C6 | C3 | H3 | 119.7° | 120.1° |
C3 | C6 | H6 | 120.2° | 120.0° |
C7 | C4 | C10 | 118.7° | 120.6° |
C4 | C7 | C12 | 120.4° | 120.2° |
C7 | C4 | H4 | 120.6° | 119.7° |
C4 | C7 | H7 | 119.8° | 119.8° |
C4 | C10 | C8 | 121.0° | 120.1° |
C4 | C10 | C16 | 120.8° | 119.9° |
C10 | C4 | H4 | 120.7° | 119.7° |
C5 | C11 | C6 | 119.5° | 120.0° |
C5 | C11 | C19 | 120.5° | 120.0° |
C11 | C5 | H5 | 119.4° | 120.0° |
C6 | C11 | C19 | 120.0° | 120.0° |
C11 | C6 | H6 | 120.2° | 120.0° |
C7 | C12 | C9 | 121.2° | 119.7° |
C7 | C12 | N25 | 120.1° | 120.8° |
C12 | C7 | H7 | 119.8° | 119.9° |
C9 | C8 | C10 | 120.0° | 119.3° |
C8 | C9 | C12 | 118.7° | 120.0° |
C8 | C9 | C14 | 122.8° | 121.1° |
C9 | C8 | H8 | 120.0° | 120.3° |
C8 | C10 | C16 | 118.1° | 120.0° |
C10 | C8 | H8 | 120.0° | 120.4° |
C12 | C9 | C14 | 118.5° | 118.9° |
C9 | C12 | N25 | 118.7° | 119.5° |
C9 | C14 | C13 | 123.1° | 118.3° |
C9 | C14 | O33 | 118.0° | 120.8° |
C10 | C16 | N28 | 117.0° | 120.1° |
C10 | C16 | O31 | 117.1° | 119.9° |
C11 | C19 | C23 | 111.6° | 109.5° |
C11 | C19 | H191 | 109.0° | 109.5° |
C11 | C19 | H192 | 109.0° | 109.5° |
C12 | N25 | C15 | 123.7° | 121.2° |
C12 | N25 | H25 | 118.1° | 119.4° |
C14 | C13 | C15 | 118.8° | 120.1° |
C13 | C14 | O33 | 119.0° | 120.8° |
C14 | C13 | H13 | 120.6° | 119.9° |
C13 | C15 | N25 | 117.2° | 121.9° |
C13 | C15 | O30 | 117.9° | 119.0° |
C15 | C13 | H13 | 120.6° | 119.9° |
C14 | O33 | H33 | 109.5° | 114.1° |
N25 | C15 | O30 | 124.9° | 119.1° |
C15 | N25 | H25 | 118.1° | 119.4° |
N28 | C16 | O31 | 125.9° | 120.0° |
C16 | N28 | C23 | 123.2° | 120.1° |
C16 | N28 | H28 | 118.4° | 119.9° |
C23 | C17 | N29 | 112.0° | 120.0° |
C23 | C17 | O32 | 122.5° | 120.0° |
C17 | C23 | C19 | 108.4° | 109.4° |
C17 | C23 | N28 | 103.5° | 109.5° |
C17 | C23 | H23 | 109.7° | 109.5° |
N29 | C17 | O32 | 125.4° | 120.0° |
C17 | N29 | C22 | 123.7° | 120.0° |
C17 | N29 | H29 | 118.1° | 120.0° |
N24 | C18 | N26 | 125.8° | 120.0° |
N24 | C18 | N27 | 121.4° | 120.0° |
C18 | N24 | C21 | 113.3° | 120.1° |
C18 | N24 | H24 | 123.4° | 119.9° |
N26 | C18 | N27 | 112.7° | 120.0° |
C18 | N26 | H261 | 120.0° | 120.0° |
C18 | N26 | H262 | 120.0° | 120.1° |
C18 | N27 | H27 | 112.0° | 120.0° |
C19 | C23 | N28 | 115.7° | 109.5° |
C23 | C19 | H191 | 108.9° | 109.4° |
C23 | C19 | H192 | 108.9° | 109.4° |
C19 | C23 | H23 | 109.2° | 109.5° |
C21 | C20 | C22 | 109.7° | 109.5° |
C20 | C21 | N24 | 105.6° | 109.5° |
C21 | C20 | H201 | 109.4° | 109.5° |
C21 | C20 | H202 | 109.4° | 109.4° |
C20 | C21 | H211 | 110.4° | 109.4° |
C20 | C21 | H212 | 110.4° | 109.5° |
C20 | C22 | N29 | 109.6° | 109.5° |
C22 | C20 | H201 | 109.4° | 109.5° |
C22 | C20 | H202 | 109.4° | 109.5° |
C20 | C22 | H221 | 109.4° | 109.5° |
C20 | C22 | H222 | 109.4° | 109.5° |
C21 | N24 | H24 | 123.3° | 120.0° |
N24 | C21 | H211 | 110.5° | 109.4° |
N24 | C21 | H212 | 110.4° | 109.5° |
C22 | N29 | H29 | 118.2° | 120.0° |
N29 | C22 | H221 | 109.5° | 109.5° |
N29 | C22 | H222 | 109.4° | 109.5° |
C23 | N28 | H28 | 118.4° | 120.0° |
N28 | C23 | H23 | 110.2° | 109.4° |
H191 | C19 | H192 | 109.4° | 109.5° |
H261 | N26 | H262 | 120.0° | 120.0° |
H201 | C20 | H202 | 109.5° | 109.5° |
H211 | C21 | H212 | 109.5° | 109.5° |
H221 | C22 | H222 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C3 | H1 | 180.0° | 179.8° |
C1 | C2 | C5 | H2 | 180.0° | 180.0° |
C2 | C1 | C3 | C6 | 1.2° | 0.0° |
C1 | C2 | C5 | C11 | 0.7° | 0.0° |
C2 | C1 | C3 | H3 | 178.8° | 180.0° |
C1 | C2 | C5 | H5 | 179.3° | 180.0° |
C3 | C1 | C2 | C5 | 0.8° | 0.0° |
C1 | C3 | C6 | H3 | 180.0° | 179.9° |
C1 | C3 | C6 | C11 | 0.2° | 0.0° |
C3 | C1 | C2 | H2 | 179.2° | 180.0° |
C1 | C3 | C6 | H6 | 179.8° | 179.9° |
C2 | C5 | C11 | H5 | 180.0° | 180.0° |
C2 | C5 | C11 | C6 | 1.7° | 0.0° |
C2 | C5 | C11 | C19 | 177.5° | 180.0° |
C5 | C2 | C1 | H1 | 179.2° | 179.7° |
C3 | C6 | C11 | C5 | 1.2° | 0.0° |
C3 | C6 | C11 | H6 | 180.0° | 179.9° |
C3 | C6 | C11 | C19 | 178.0° | 180.0° |
C6 | C3 | C1 | H1 | 178.7° | 179.7° |
C7 | C4 | C10 | H4 | 180.0° | 179.8° |
C4 | C7 | C12 | H7 | 180.0° | 179.9° |
C7 | C4 | C10 | C8 | 2.5° | 0.0° |
C4 | C7 | C12 | C9 | 0.8° | 0.1° |
C7 | C4 | C10 | C16 | 179.3° | 180.0° |
C4 | C7 | C12 | N25 | 179.4° | 180.0° |
C10 | C4 | C7 | C12 | 1.4° | 0.0° |
C4 | C10 | C8 | C9 | 1.5° | 0.0° |
C4 | C10 | C8 | C16 | 176.9° | 180.0° |
C4 | C10 | C16 | N28 | 31.7° | 0.0° |
C4 | C10 | C16 | O31 | 148.2° | 179.9° |
C10 | C4 | C7 | H7 | 178.6° | 179.9° |
C4 | C10 | C8 | H8 | 178.5° | 180.0° |
C5 | C11 | C6 | C19 | 179.2° | 180.0° |
C5 | C11 | C19 | C23 | 94.0° | 90.0° |
C11 | C5 | C2 | H2 | 179.4° | 180.0° |
C5 | C11 | C6 | H6 | 178.8° | 179.9° |
C5 | C11 | C19 | H191 | 145.7° | 150.1° |
C5 | C11 | C19 | H192 | 26.3° | 30.0° |
C6 | C11 | C19 | C23 | 85.1° | 90.1° |
C11 | C6 | C3 | H3 | 179.8° | 180.0° |
C6 | C11 | C5 | H5 | 178.3° | 180.0° |
C6 | C11 | C19 | H191 | 35.2° | 29.9° |
C6 | C11 | C19 | H192 | 154.5° | 150.0° |
C7 | C12 | C9 | C8 | 1.8° | 0.1° |
C7 | C12 | C9 | N25 | 178.7° | 180.0° |
C7 | C12 | C9 | C14 | 177.5° | 180.0° |
C7 | C12 | N25 | C15 | 178.8° | 180.0° |
C12 | C7 | C4 | H4 | 178.6° | 179.8° |
C7 | C12 | N25 | H25 | 1.2° | 0.1° |
C9 | C8 | C10 | H8 | 180.0° | 180.0° |
C8 | C9 | C12 | C14 | 179.3° | 179.9° |
C9 | C8 | C10 | C16 | 178.4° | 180.0° |
C8 | C9 | C12 | N25 | 179.5° | 180.0° |
C8 | C9 | C14 | C13 | 179.2° | 180.0° |
C8 | C9 | C14 | O33 | 0.5° | 0.1° |
C10 | C8 | C9 | C12 | 0.6° | 0.0° |
C10 | C8 | C9 | C14 | 178.6° | 180.0° |
C8 | C10 | C16 | N28 | 151.4° | 180.0° |
C8 | C10 | C16 | O31 | 28.6° | 0.0° |
C8 | C10 | C4 | H4 | 177.5° | 179.8° |
C12 | C9 | C14 | C13 | 1.5° | 0.0° |
C12 | C9 | C14 | O33 | 178.7° | 180.0° |
C9 | C12 | N25 | C15 | 0.2° | 0.0° |
C9 | C12 | C7 | H7 | 179.2° | 180.0° |
C12 | C9 | C8 | H8 | 179.3° | 179.9° |
C9 | C12 | N25 | H25 | 179.8° | 180.0° |
C14 | C9 | C12 | N25 | 1.2° | 0.0° |
C9 | C14 | C13 | O33 | 179.7° | 180.0° |
C9 | C14 | C13 | C15 | 0.5° | 0.0° |
C14 | C9 | C8 | H8 | 1.4° | 0.0° |
C9 | C14 | C13 | H13 | 179.5° | 180.0° |
C9 | C14 | O33 | H33 | 180.0° | 180.0° |
C10 | C16 | N28 | O31 | 179.9° | 180.0° |
C10 | C16 | N28 | C23 | 168.3° | 180.0° |
C16 | C10 | C4 | H4 | 0.7° | 0.2° |
C16 | C10 | C8 | H8 | 1.6° | 0.1° |
C10 | C16 | N28 | H28 | 11.7° | 0.0° |
C11 | C19 | C23 | C17 | 150.9° | 175.0° |
C11 | C19 | C23 | H191 | 120.3° | 120.0° |
C11 | C19 | C23 | H192 | 120.3° | 120.0° |
C11 | C19 | C23 | N28 | 35.2° | 65.0° |
C19 | C11 | C5 | H5 | 2.5° | 0.0° |
C19 | C11 | C6 | H6 | 2.0° | 0.1° |
C11 | C19 | H191 | H192 | 119.0° | 120.1° |
C11 | C19 | C23 | H23 | 89.7° | 55.0° |
C12 | N25 | C15 | C13 | 1.2° | 0.0° |
C12 | N25 | C15 | H25 | 180.0° | 180.0° |
C12 | N25 | C15 | O30 | 178.4° | 180.0° |
N25 | C12 | C7 | H7 | 0.6° | 0.1° |
C14 | C13 | C15 | H13 | 180.0° | 180.0° |
C14 | C13 | C15 | N25 | 0.8° | 0.0° |
C14 | C13 | C15 | O30 | 178.8° | 180.0° |
C13 | C14 | O33 | H33 | 0.3° | 0.0° |
C15 | C13 | C14 | O33 | 179.8° | 180.0° |
C13 | C15 | N25 | O30 | 179.6° | 180.0° |
C13 | C15 | N25 | H25 | 178.8° | 179.9° |
O33 | C14 | C13 | H13 | 0.2° | 0.0° |
N25 | C15 | C13 | H13 | 179.2° | 180.0° |
O30 | C15 | N25 | H25 | 1.6° | 0.0° |
O30 | C15 | C13 | H13 | 1.2° | 0.0° |
C16 | N28 | C23 | C17 | 134.6° | 155.0° |
C16 | N28 | C23 | C19 | 107.0° | 85.0° |
C16 | N28 | C23 | H28 | 180.0° | 180.0° |
C16 | N28 | C23 | H23 | 17.4° | 35.0° |
O31 | C16 | N28 | C23 | 11.6° | 0.0° |
O31 | C16 | N28 | H28 | 168.4° | 180.0° |
C23 | C17 | N29 | O32 | 178.9° | 179.9° |
C17 | C23 | C19 | N28 | 115.6° | 120.0° |
C17 | C23 | C19 | H23 | 119.4° | 120.0° |
C23 | C17 | N29 | C22 | 173.1° | 180.0° |
C17 | C23 | N28 | H23 | 117.2° | 120.0° |
C17 | C23 | C19 | H191 | 88.8° | 55.0° |
C17 | C23 | C19 | H192 | 30.5° | 65.0° |
C17 | C23 | N28 | H28 | 45.3° | 25.0° |
C23 | C17 | N29 | H29 | 6.9° | 0.0° |
N29 | C17 | C23 | C19 | 85.3° | 60.0° |
C17 | N29 | C22 | C20 | 121.8° | 180.0° |
C17 | N29 | C22 | H29 | 180.0° | 180.0° |
N29 | C17 | C23 | N28 | 151.3° | 180.0° |
N29 | C17 | C23 | H23 | 33.8° | 60.0° |
C17 | N29 | C22 | H221 | 118.2° | 60.0° |
C17 | N29 | C22 | H222 | 1.8° | 60.0° |
O32 | C17 | C23 | C19 | 95.8° | 120.0° |
O32 | C17 | N29 | C22 | 5.8° | 0.0° |
O32 | C17 | C23 | N28 | 27.6° | 0.0° |
O32 | C17 | C23 | H23 | 145.1° | 120.0° |
O32 | C17 | N29 | H29 | 174.2° | 180.0° |
N24 | C18 | N26 | N27 | 179.3° | 180.0° |
C18 | N24 | C21 | C20 | 171.5° | 180.0° |
C18 | N24 | C21 | H24 | 180.0° | 180.0° |
N24 | C18 | N26 | H261 | 179.3° | 0.0° |
N24 | C18 | N26 | H262 | 0.7° | 180.0° |
N24 | C18 | N27 | H27 | 179.4° | 180.0° |
C18 | N24 | C21 | H211 | 52.2° | 60.0° |
C18 | N24 | C21 | H212 | 69.1° | 60.0° |
N26 | C18 | N24 | C21 | 0.1° | 0.0° |
N26 | C18 | N24 | H24 | 179.9° | 180.0° |
C18 | N26 | H261 | H262 | 180.0° | 180.0° |
N26 | C18 | N27 | H27 | 0.0° | 0.0° |
N27 | C18 | N24 | C21 | 179.3° | 180.0° |
N27 | C18 | N24 | H24 | 0.7° | 0.1° |
N27 | C18 | N26 | H261 | 0.0° | 180.0° |
N27 | C18 | N26 | H262 | 180.0° | 0.0° |
C19 | C23 | N28 | H23 | 124.4° | 120.0° |
C23 | C19 | H191 | H192 | 119.0° | 120.0° |
C19 | C23 | N28 | H28 | 73.0° | 95.0° |
C21 | C20 | C22 | H201 | 120.0° | 120.0° |
C21 | C20 | C22 | H202 | 120.0° | 119.9° |
C20 | C21 | N24 | H211 | 119.4° | 120.0° |
C20 | C21 | N24 | H212 | 119.4° | 120.0° |
C21 | C20 | C22 | N29 | 174.3° | 180.0° |
C20 | C21 | N24 | H24 | 8.4° | 0.0° |
C21 | C20 | H201 | H202 | 119.9° | 119.9° |
C20 | C21 | H211 | H212 | 121.8° | 120.0° |
C21 | C20 | C22 | H221 | 65.7° | 59.9° |
C21 | C20 | C22 | H222 | 54.3° | 60.1° |
C22 | C20 | C21 | N24 | 65.5° | 180.0° |
C20 | C22 | N29 | H221 | 120.0° | 120.0° |
C20 | C22 | N29 | H222 | 120.0° | 120.0° |
C20 | C22 | N29 | H29 | 58.2° | 0.0° |
C22 | C20 | H201 | H202 | 119.8° | 120.0° |
C22 | C20 | C21 | H211 | 175.1° | 60.0° |
C22 | C20 | C21 | H212 | 53.9° | 59.9° |
C20 | C22 | H221 | H222 | 119.9° | 120.0° |
N24 | C21 | C20 | H201 | 174.5° | 59.9° |
N24 | C21 | C20 | H202 | 54.5° | 60.0° |
N24 | C21 | H211 | H212 | 121.8° | 120.0° |
N29 | C22 | C20 | H201 | 54.3° | 60.0° |
N29 | C22 | C20 | H202 | 65.6° | 60.0° |
N29 | C22 | H221 | H222 | 120.0° | 120.0° |
N28 | C23 | C19 | H191 | 155.6° | 175.1° |
N28 | C23 | C19 | H192 | 85.1° | 55.0° |
H1 | C1 | C2 | H2 | 0.8° | 0.2° |
H1 | C1 | C3 | H3 | 1.3° | 0.2° |
H2 | C2 | C5 | H5 | 0.7° | 0.1° |
H3 | C3 | C6 | H6 | 0.2° | 0.0° |
H4 | C4 | C7 | H7 | 1.4° | 0.3° |
H191 | C19 | C23 | H23 | 30.7° | 65.0° |
H192 | C19 | C23 | H23 | 150.0° | 175.0° |
H24 | N24 | C21 | H211 | 127.8° | 120.0° |
H24 | N24 | C21 | H212 | 110.9° | 120.0° |
H28 | N28 | C23 | H23 | 162.6° | 145.0° |
H29 | N29 | C22 | H221 | 61.8° | 120.0° |
H29 | N29 | C22 | H222 | 178.2° | 120.0° |
H201 | C20 | C21 | H211 | 55.1° | 60.0° |
H201 | C20 | C21 | H212 | 66.2° | 180.0° |
H201 | C20 | C22 | H221 | 174.3° | 180.0° |
H201 | C20 | C22 | H222 | 65.7° | 60.0° |
H202 | C20 | C21 | H211 | 64.9° | 180.0° |
H202 | C20 | C21 | H212 | 173.9° | 60.0° |
H202 | C20 | C22 | H221 | 54.4° | 60.0° |
H202 | C20 | C22 | H222 | 174.4° | 180.0° |