EV5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C6 | sing | 1.40Å | 1.49Å | Aromatic |
C1 | N9 | sing | 1.39Å | 1.34Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
C4 | CL11 | sing | 1.74Å | 1.79Å | |
C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
C6 | N7 | sing | 1.36Å | 1.35Å | Aromatic |
N7 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
C8 | N9 | sing | 1.37Å | 1.34Å | Aromatic |
C8 | N10 | sing | 1.38Å | 1.36Å | |
N9 | C12 | sing | 1.46Å | 1.50Å | |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C12 | C15 | sing | 1.53Å | 1.53Å | |
C13 | C14 | sing | 1.53Å | 1.51Å | |
C15 | C16 | sing | 1.51Å | 1.51Å | |
C16 | N17 | sing | 1.35Å | 1.33Å | |
C16 | O18 | doub | 1.21Å | 1.22Å | |
N17 | C19 | sing | 1.47Å | 1.46Å | |
C19 | C20 | sing | 1.53Å | 1.53Å | |
C20 | C21 | sing | 1.53Å | 1.53Å | |
C20 | C25 | sing | 1.53Å | 1.53Å | |
C21 | C22 | sing | 1.53Å | 1.53Å | |
C22 | C23 | sing | 1.53Å | 1.53Å | |
C23 | C24 | sing | 1.53Å | 1.53Å | |
C24 | C25 | sing | 1.53Å | 1.53Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
N10 | HN10 | sing | 0.97Å | 1.00Å | |
N10 | HN1A | sing | 0.97Å | 1.00Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H13A | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H14A | sing | 1.09Å | 1.10Å | |
C14 | H14B | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H15A | sing | 1.09Å | 1.10Å | |
N17 | HN17 | sing | 0.97Å | 1.00Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H19A | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H21A | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H22A | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
C23 | H23A | sing | 1.09Å | 1.10Å | |
C24 | H24 | sing | 1.09Å | 1.10Å | |
C24 | H24A | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
C25 | H25A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 119.0° | 120.0° |
C2 | C1 | N9 | 133.7° | 133.9° |
C1 | C2 | C3 | 119.5° | 119.9° |
C1 | C2 | H2 | 120.3° | 120.1° |
C6 | C1 | N9 | 107.3° | 106.1° |
C1 | C6 | C5 | 119.4° | 119.5° |
C1 | C6 | N7 | 107.1° | 107.2° |
C1 | N9 | C8 | 104.6° | 107.3° |
C1 | N9 | C12 | 125.3° | 126.4° |
C2 | C3 | C4 | 121.4° | 120.4° |
C3 | C2 | H2 | 120.3° | 120.0° |
C2 | C3 | H3 | 119.3° | 119.8° |
C3 | C4 | C5 | 121.3° | 120.5° |
C3 | C4 | CL11 | 119.6° | 119.7° |
C4 | C3 | H3 | 119.3° | 119.8° |
C5 | C4 | CL11 | 119.1° | 119.8° |
C4 | C5 | C6 | 119.5° | 119.7° |
C4 | C5 | H5 | 120.3° | 120.1° |
C5 | C6 | N7 | 133.5° | 133.4° |
C6 | C5 | H5 | 120.3° | 120.1° |
C6 | N7 | C8 | 104.5° | 109.6° |
N7 | C8 | N9 | 116.5° | 109.9° |
N7 | C8 | N10 | 119.8° | 125.1° |
N9 | C8 | N10 | 123.7° | 125.1° |
C8 | N9 | C12 | 130.0° | 126.4° |
C8 | N10 | HN10 | 109.5° | 120.0° |
C8 | N10 | HN1A | 109.4° | 120.0° |
N9 | C12 | C13 | 111.9° | 109.5° |
N9 | C12 | C15 | 110.6° | 109.5° |
N9 | C12 | H12 | 107.3° | 109.5° |
C13 | C12 | C15 | 110.4° | 109.5° |
C12 | C13 | C14 | 111.9° | 109.5° |
C13 | C12 | H12 | 107.5° | 109.5° |
C12 | C13 | H13 | 108.7° | 109.5° |
C12 | C13 | H13A | 108.7° | 109.5° |
C12 | C15 | C16 | 111.0° | 109.5° |
C15 | C12 | H12 | 108.9° | 109.5° |
C12 | C15 | H15 | 109.0° | 109.5° |
C12 | C15 | H15A | 109.0° | 109.5° |
C14 | C13 | H13 | 108.7° | 109.5° |
C14 | C13 | H13A | 108.7° | 109.5° |
C13 | C14 | H14 | 109.5° | 109.5° |
C13 | C14 | H14A | 109.5° | 109.5° |
C13 | C14 | H14B | 109.5° | 109.5° |
C15 | C16 | N17 | 115.8° | 120.0° |
C15 | C16 | O18 | 120.8° | 120.0° |
C16 | C15 | H15 | 108.9° | 109.5° |
C16 | C15 | H15A | 109.0° | 109.4° |
N17 | C16 | O18 | 123.4° | 120.0° |
C16 | N17 | C19 | 129.3° | 120.0° |
C16 | N17 | HN17 | 115.4° | 120.0° |
N17 | C19 | C20 | 106.9° | 109.4° |
C19 | N17 | HN17 | 115.3° | 120.0° |
N17 | C19 | H19 | 110.3° | 109.5° |
N17 | C19 | H19A | 110.3° | 109.4° |
C19 | C20 | C21 | 110.7° | 109.4° |
C19 | C20 | C25 | 109.3° | 109.5° |
C20 | C19 | H19 | 110.3° | 109.4° |
C20 | C19 | H19A | 110.3° | 109.5° |
C19 | C20 | H20 | 108.9° | 109.4° |
C21 | C20 | C25 | 109.7° | 109.5° |
C20 | C21 | C22 | 111.6° | 109.4° |
C21 | C20 | H20 | 108.4° | 109.5° |
C20 | C21 | H21 | 108.8° | 109.5° |
C20 | C21 | H21A | 108.8° | 109.5° |
C20 | C25 | C24 | 111.7° | 109.5° |
C25 | C20 | H20 | 109.9° | 109.5° |
C20 | C25 | H25 | 108.7° | 109.5° |
C20 | C25 | H25A | 108.7° | 109.5° |
C21 | C22 | C23 | 111.8° | 109.4° |
C22 | C21 | H21 | 108.8° | 109.5° |
C22 | C21 | H21A | 108.8° | 109.4° |
C21 | C22 | H22 | 108.7° | 109.4° |
C21 | C22 | H22A | 108.7° | 109.4° |
C22 | C23 | C24 | 112.0° | 109.5° |
C23 | C22 | H22 | 108.7° | 109.5° |
C23 | C22 | H22A | 108.7° | 109.5° |
C22 | C23 | H23 | 108.6° | 109.5° |
C22 | C23 | H23A | 108.6° | 109.4° |
C23 | C24 | C25 | 112.0° | 109.5° |
C24 | C23 | H23 | 108.7° | 109.5° |
C24 | C23 | H23A | 108.6° | 109.5° |
C23 | C24 | H24 | 108.6° | 109.5° |
C23 | C24 | H24A | 108.6° | 109.5° |
C25 | C24 | H24 | 108.6° | 109.5° |
C25 | C24 | H24A | 108.7° | 109.4° |
C24 | C25 | H25 | 108.7° | 109.4° |
C24 | C25 | H25A | 108.8° | 109.4° |
HN10 | N10 | HN1A | 109.5° | 120.0° |
H13 | C13 | H13A | 110.2° | 109.4° |
H14 | C14 | H14A | 109.5° | 109.5° |
H14 | C14 | H14B | 109.5° | 109.4° |
H14A | C14 | H14B | 109.5° | 109.5° |
H15 | C15 | H15A | 110.0° | 109.5° |
H19 | C19 | H19A | 108.6° | 109.5° |
H21 | C21 | H21A | 110.2° | 109.5° |
H22 | C22 | H22A | 110.2° | 109.5° |
H23 | C23 | H23A | 110.3° | 109.5° |
H24 | C24 | H24A | 110.3° | 109.5° |
H25 | C25 | H25A | 110.2° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | N9 | 180.0° | 179.8° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 0.0° | 0.0° |
C2 | C1 | C6 | C5 | 0.0° | 0.0° |
C2 | C1 | C6 | N7 | 180.0° | 180.0° |
C2 | C1 | N9 | C8 | 179.9° | 179.9° |
C2 | C1 | N9 | C12 | 0.0° | 0.0° |
C1 | C2 | C3 | H3 | 180.0° | 180.0° |
C6 | C1 | C2 | C3 | 0.0° | 0.0° |
C1 | C6 | C5 | C4 | 0.0° | 0.0° |
C1 | C6 | C5 | N7 | 180.0° | 180.0° |
C1 | C6 | N7 | C8 | 0.0° | 0.0° |
C6 | C1 | N9 | C8 | 0.0° | 0.3° |
C6 | C1 | N9 | C12 | 180.0° | 179.7° |
C6 | C1 | C2 | H2 | 180.0° | 179.9° |
C1 | C6 | C5 | H5 | 180.0° | 180.0° |
N9 | C1 | C2 | C3 | 180.0° | 179.7° |
N9 | C1 | C6 | C5 | 180.0° | 179.8° |
N9 | C1 | C6 | N7 | 0.0° | 0.2° |
C1 | N9 | C8 | N7 | 0.0° | 0.3° |
C1 | N9 | C8 | C12 | 179.9° | 180.0° |
C1 | N9 | C8 | N10 | 180.0° | 179.9° |
C1 | N9 | C12 | C13 | 124.1° | 120.0° |
C1 | N9 | C12 | C15 | 112.4° | 120.0° |
N9 | C1 | C2 | H2 | 0.0° | 0.4° |
C1 | N9 | C12 | H12 | 6.3° | 0.0° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.0° | 0.0° |
C2 | C3 | C4 | CL11 | 180.0° | 180.0° |
C3 | C4 | C5 | CL11 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.0° | 0.0° |
C4 | C3 | C2 | H2 | 179.9° | 179.9° |
C3 | C4 | C5 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | N7 | 179.9° | 180.0° |
C5 | C4 | C3 | H3 | 180.0° | 180.0° |
CL11 | C4 | C5 | C6 | 180.0° | 180.0° |
CL11 | C4 | C3 | H3 | 0.0° | 0.0° |
CL11 | C4 | C5 | H5 | 0.0° | 0.0° |
C5 | C6 | N7 | C8 | 180.0° | 180.0° |
C6 | N7 | C8 | N9 | 0.0° | 0.2° |
C6 | N7 | C8 | N10 | 180.0° | 180.0° |
N7 | C6 | C5 | H5 | 0.1° | 0.0° |
N7 | C8 | N9 | N10 | 180.0° | 179.8° |
N7 | C8 | N9 | C12 | 180.0° | 179.7° |
N7 | C8 | N10 | HN10 | 0.0° | 0.0° |
N7 | C8 | N10 | HN1A | 120.0° | 180.0° |
C8 | N9 | C12 | C13 | 56.0° | 59.9° |
C8 | N9 | C12 | C15 | 67.6° | 60.1° |
N9 | C8 | N10 | HN10 | 180.0° | 179.8° |
N9 | C8 | N10 | HN1A | 60.0° | 0.3° |
C8 | N9 | C12 | H12 | 173.8° | 180.0° |
N10 | C8 | N9 | C12 | 0.0° | 0.1° |
C8 | N10 | HN10 | HN1A | 120.0° | 180.0° |
N9 | C12 | C13 | C15 | 123.7° | 120.0° |
N9 | C12 | C13 | H12 | 117.6° | 120.0° |
N9 | C12 | C15 | H12 | 117.7° | 120.0° |
N9 | C12 | C13 | C14 | 64.3° | 65.4° |
N9 | C12 | C15 | C16 | 55.1° | 66.1° |
N9 | C12 | C13 | H13 | 55.7° | 54.6° |
N9 | C12 | C13 | H13A | 175.7° | 174.6° |
N9 | C12 | C15 | H15 | 175.1° | 173.9° |
N9 | C12 | C15 | H15A | 64.9° | 53.9° |
C13 | C12 | C15 | H12 | 117.8° | 120.0° |
C12 | C13 | C14 | H13 | 120.0° | 120.0° |
C12 | C13 | C14 | H13A | 120.0° | 120.0° |
C13 | C12 | C15 | C16 | 179.5° | 173.9° |
C12 | C13 | H13 | H13A | 119.0° | 120.0° |
C12 | C13 | C14 | H14 | 180.0° | 55.0° |
C12 | C13 | C14 | H14A | 60.0° | 65.0° |
C12 | C13 | C14 | H14B | 60.0° | 174.9° |
C13 | C12 | C15 | H15 | 60.5° | 53.9° |
C13 | C12 | C15 | H15A | 59.5° | 66.1° |
C15 | C12 | C13 | C14 | 172.0° | 174.6° |
C12 | C15 | C16 | H15 | 120.0° | 120.0° |
C12 | C15 | C16 | H15A | 120.0° | 120.0° |
C12 | C15 | C16 | N17 | 116.0° | 175.3° |
C12 | C15 | C16 | O18 | 64.1° | 4.7° |
C15 | C12 | C13 | H13 | 68.0° | 65.4° |
C15 | C12 | C13 | H13A | 52.0° | 54.6° |
C12 | C15 | H15 | H15A | 119.4° | 120.1° |
C14 | C13 | C12 | H12 | 53.3° | 54.6° |
C14 | C13 | H13 | H13A | 119.0° | 120.0° |
C13 | C14 | H14 | H14A | 120.0° | 120.1° |
C13 | C14 | H14 | H14B | 120.0° | 120.0° |
C13 | C14 | H14A | H14B | 120.0° | 120.0° |
C15 | C16 | N17 | O18 | 179.8° | 180.0° |
C15 | C16 | N17 | C19 | 179.8° | 180.0° |
C16 | C15 | C12 | H12 | 62.6° | 53.9° |
C16 | C15 | H15 | H15A | 119.4° | 120.0° |
C15 | C16 | N17 | HN17 | 0.2° | 0.1° |
C16 | N17 | C19 | HN17 | 180.0° | 179.9° |
C16 | N17 | C19 | C20 | 88.9° | 179.9° |
N17 | C16 | C15 | H15 | 124.0° | 55.3° |
N17 | C16 | C15 | H15A | 4.0° | 64.7° |
C16 | N17 | C19 | H19 | 31.1° | 60.0° |
C16 | N17 | C19 | H19A | 151.1° | 60.1° |
O18 | C16 | N17 | C19 | 0.1° | 0.0° |
O18 | C16 | C15 | H15 | 55.9° | 124.7° |
O18 | C16 | C15 | H15A | 175.9° | 115.3° |
O18 | C16 | N17 | HN17 | 179.9° | 180.0° |
N17 | C19 | C20 | H19 | 120.0° | 120.0° |
N17 | C19 | C20 | H19A | 120.0° | 120.0° |
N17 | C19 | C20 | C21 | 67.2° | 175.0° |
N17 | C19 | C20 | C25 | 171.9° | 65.0° |
N17 | C19 | H19 | H19A | 121.0° | 120.0° |
N17 | C19 | C20 | H20 | 51.9° | 55.0° |
C19 | C20 | C21 | C25 | 120.6° | 120.0° |
C19 | C20 | C21 | H20 | 119.4° | 119.9° |
C19 | C20 | C25 | H20 | 119.4° | 119.9° |
C19 | C20 | C21 | C22 | 177.9° | 180.0° |
C19 | C20 | C25 | C24 | 178.5° | 180.0° |
C20 | C19 | N17 | HN17 | 91.1° | 0.0° |
C20 | C19 | H19 | H19A | 121.1° | 120.1° |
C19 | C20 | C21 | H21 | 57.9° | 60.1° |
C19 | C20 | C21 | H21A | 62.1° | 60.0° |
C19 | C20 | C25 | H25 | 61.6° | 60.0° |
C19 | C20 | C25 | H25A | 58.4° | 60.0° |
C21 | C20 | C25 | H20 | 119.1° | 120.1° |
C20 | C21 | C22 | H21 | 120.0° | 120.0° |
C20 | C21 | C22 | H21A | 120.0° | 120.0° |
C20 | C21 | C22 | C23 | 55.2° | 60.0° |
C21 | C20 | C25 | C24 | 57.0° | 60.0° |
C21 | C20 | C19 | H19 | 172.8° | 65.0° |
C21 | C20 | C19 | H19A | 52.8° | 55.0° |
C20 | C21 | H21 | H21A | 119.1° | 120.1° |
C20 | C21 | C22 | H22 | 175.2° | 180.0° |
C20 | C21 | C22 | H22A | 64.8° | 60.0° |
C21 | C20 | C25 | H25 | 177.0° | 180.0° |
C21 | C20 | C25 | H25A | 63.0° | 60.0° |
C25 | C20 | C21 | C22 | 57.3° | 60.0° |
C20 | C25 | C24 | C23 | 54.7° | 60.0° |
C20 | C25 | C24 | H25 | 120.0° | 120.0° |
C20 | C25 | C24 | H25A | 120.0° | 120.0° |
C25 | C20 | C19 | H19 | 51.9° | 55.0° |
C25 | C20 | C19 | H19A | 68.1° | 175.0° |
C25 | C20 | C21 | H21 | 62.7° | 59.9° |
C25 | C20 | C21 | H21A | 177.3° | 180.0° |
C20 | C25 | C24 | H24 | 174.7° | 180.0° |
C20 | C25 | C24 | H24A | 65.3° | 60.0° |
C20 | C25 | H25 | H25A | 119.1° | 120.0° |
C21 | C22 | C23 | H22 | 120.0° | 120.0° |
C21 | C22 | C23 | H22A | 120.0° | 120.0° |
C21 | C22 | C23 | C24 | 51.9° | 60.0° |
C22 | C21 | C20 | H20 | 62.7° | 60.0° |
C22 | C21 | H21 | H21A | 119.1° | 120.0° |
C21 | C22 | H22 | H22A | 119.0° | 120.0° |
C21 | C22 | C23 | H23 | 68.1° | 60.0° |
C21 | C22 | C23 | H23A | 171.9° | 180.0° |
C22 | C23 | C24 | H23 | 120.0° | 120.0° |
C22 | C23 | C24 | H23A | 120.0° | 120.0° |
C22 | C23 | C24 | C25 | 51.7° | 60.0° |
C23 | C22 | C21 | H21 | 64.8° | 60.0° |
C23 | C22 | C21 | H21A | 175.2° | 180.0° |
C23 | C22 | H22 | H22A | 119.0° | 120.1° |
C22 | C23 | H23 | H23A | 118.9° | 120.0° |
C22 | C23 | C24 | H24 | 171.7° | 179.9° |
C22 | C23 | C24 | H24A | 68.3° | 60.0° |
C23 | C24 | C25 | H24 | 120.0° | 120.0° |
C23 | C24 | C25 | H24A | 120.0° | 120.0° |
C24 | C23 | C22 | H22 | 171.9° | 180.0° |
C24 | C23 | C22 | H22A | 68.1° | 59.9° |
C24 | C23 | H23 | H23A | 119.0° | 120.0° |
C23 | C24 | H24 | H24A | 118.9° | 120.0° |
C23 | C24 | C25 | H25 | 174.7° | 180.0° |
C23 | C24 | C25 | H25A | 65.3° | 60.0° |
C24 | C25 | C20 | H20 | 62.1° | 60.1° |
C25 | C24 | C23 | H23 | 68.3° | 60.0° |
C25 | C24 | C23 | H23A | 171.7° | 180.0° |
C25 | C24 | H24 | H24A | 119.0° | 120.0° |
C24 | C25 | H25 | H25A | 119.1° | 120.0° |
H2 | C2 | C3 | H3 | 0.0° | 0.1° |
H12 | C12 | C13 | H13 | 173.4° | 174.6° |
H12 | C12 | C13 | H13A | 66.7° | 65.4° |
H12 | C12 | C15 | H15 | 57.4° | 66.1° |
H12 | C12 | C15 | H15A | 177.4° | 173.9° |
H13 | C13 | C14 | H14 | 60.0° | 175.0° |
H13 | C13 | C14 | H14A | 180.0° | 55.0° |
H13 | C13 | C14 | H14B | 60.0° | 65.0° |
H13A | C13 | C14 | H14 | 60.0° | 65.0° |
H13A | C13 | C14 | H14A | 60.0° | 174.9° |
H13A | C13 | C14 | H14B | 180.0° | 54.9° |
H14 | C14 | H14A | H14B | 120.0° | 119.9° |
HN17 | N17 | C19 | H19 | 148.9° | 119.9° |
HN17 | N17 | C19 | H19A | 28.9° | 120.0° |
H19 | C19 | C20 | H20 | 68.1° | 175.0° |
H19A | C19 | C20 | H20 | 171.9° | 65.0° |
H20 | C20 | C21 | H21 | 177.3° | 180.0° |
H20 | C20 | C21 | H21A | 57.3° | 59.9° |
H20 | C20 | C25 | H25 | 57.9° | 59.9° |
H20 | C20 | C25 | H25A | 177.9° | 180.0° |
H21 | C21 | C22 | H22 | 55.2° | 60.0° |
H21 | C21 | C22 | H22A | 175.2° | 180.0° |
H21A | C21 | C22 | H22 | 64.8° | 60.0° |
H21A | C21 | C22 | H22A | 55.2° | 60.0° |
H22 | C22 | C23 | H23 | 51.9° | 60.0° |
H22 | C22 | C23 | H23A | 68.0° | 60.0° |
H22A | C22 | C23 | H23 | 171.9° | 180.0° |
H22A | C22 | C23 | H23A | 51.9° | 60.1° |
H23 | C23 | C24 | H24 | 51.7° | 60.1° |
H23 | C23 | C24 | H24A | 171.7° | 180.0° |
H23A | C23 | C24 | H24 | 68.3° | 60.0° |
H23A | C23 | C24 | H24A | 51.7° | 60.0° |
H24 | C24 | C25 | H25 | 65.3° | 60.0° |
H24 | C24 | C25 | H25A | 54.7° | 60.0° |
H24A | C24 | C25 | H25 | 54.7° | 60.0° |
H24A | C24 | C25 | H25A | 174.7° | 180.0° |