2VU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N8 | C7 | trip | 1.14Å | 1.14Å | |
C7 | C5 | sing | 1.43Å | 1.43Å | |
N25 | N27 | sing | 1.28Å | 1.29Å | Aromatic |
N25 | C24 | sing | 1.37Å | 1.38Å | Aromatic |
N27 | C18 | doub | 1.32Å | 1.32Å | Aromatic |
C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
C24 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
C23 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.47Å | 1.47Å | Aromatic |
C18 | C16 | sing | 1.47Å | 1.47Å | |
N15 | C16 | sing | 1.35Å | 1.36Å | |
N15 | C12 | sing | 1.41Å | 1.42Å | |
C29 | N30 | sing | 1.35Å | 1.35Å | Aromatic |
C29 | C28 | doub | 1.36Å | 1.37Å | Aromatic |
C11 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
C11 | N10 | sing | 1.36Å | 1.36Å | Aromatic |
C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
C3 | C9 | sing | 1.51Å | 1.51Å | |
C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | O17 | doub | 1.22Å | 1.22Å | |
C22 | C28 | sing | 1.48Å | 1.50Å | |
C22 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
N30 | N32 | sing | 1.40Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
C9 | N10 | sing | 1.47Å | 1.46Å | |
C28 | C33 | sing | 1.41Å | 1.41Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
N10 | N14 | sing | 1.40Å | 1.40Å | Aromatic |
C20 | C21 | sing | 1.36Å | 1.37Å | Aromatic |
N32 | C33 | doub | 1.31Å | 1.31Å | Aromatic |
C13 | N14 | doub | 1.31Å | 1.31Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C9 | H5 | sing | 1.09Å | 1.10Å | |
C9 | H6 | sing | 1.09Å | 1.10Å | |
C11 | H7 | sing | 1.08Å | 1.08Å | |
C13 | H8 | sing | 1.08Å | 1.08Å | |
N15 | H9 | sing | 0.97Å | 1.00Å | |
C20 | H10 | sing | 1.08Å | 1.08Å | |
C21 | H11 | sing | 1.08Å | 1.08Å | |
C23 | H12 | sing | 1.08Å | 1.08Å | |
N25 | H13 | sing | 0.97Å | 1.00Å | |
C29 | H14 | sing | 1.08Å | 1.08Å | |
N30 | H15 | sing | 0.97Å | 1.00Å | |
C33 | H16 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N8 | C7 | C5 | 179.9° | 180.0° |
C7 | C5 | C4 | 119.8° | 120.2° |
C7 | C5 | C6 | 120.4° | 120.1° |
N27 | N25 | C24 | 111.6° | 111.3° |
N25 | N27 | C18 | 111.9° | 112.0° |
N27 | N25 | H13 | 124.2° | 124.4° |
N25 | C24 | C23 | 135.5° | 134.6° |
N25 | C24 | C19 | 105.4° | 106.0° |
C24 | N25 | H13 | 124.2° | 124.4° |
N27 | C18 | C19 | 106.4° | 106.4° |
N27 | C18 | C16 | 128.0° | 126.8° |
C4 | C5 | C6 | 119.8° | 119.7° |
C5 | C4 | C3 | 119.9° | 119.8° |
C5 | C4 | H3 | 120.1° | 120.1° |
C5 | C6 | C1 | 119.7° | 119.8° |
C5 | C6 | H4 | 120.2° | 120.1° |
C4 | C3 | C9 | 119.4° | 119.9° |
C4 | C3 | C2 | 120.1° | 120.2° |
C3 | C4 | H3 | 120.1° | 120.1° |
C23 | C24 | C19 | 119.1° | 119.4° |
C24 | C23 | C22 | 119.5° | 119.6° |
C24 | C23 | H12 | 120.3° | 120.2° |
C24 | C19 | C18 | 104.7° | 104.4° |
C24 | C19 | C20 | 120.7° | 120.3° |
C23 | C22 | C28 | 121.6° | 119.7° |
C23 | C22 | C21 | 120.2° | 120.5° |
C22 | C23 | H12 | 120.2° | 120.2° |
C6 | C1 | C2 | 120.2° | 120.2° |
C6 | C1 | H1 | 119.9° | 119.9° |
C1 | C6 | H4 | 120.1° | 120.0° |
C19 | C18 | C16 | 125.6° | 126.8° |
C18 | C19 | C20 | 134.5° | 135.3° |
C18 | C16 | N15 | 120.3° | 120.0° |
C18 | C16 | O17 | 118.3° | 120.0° |
C16 | N15 | C12 | 124.6° | 119.9° |
N15 | C16 | O17 | 121.3° | 120.0° |
C16 | N15 | H9 | 117.7° | 120.0° |
N15 | C12 | C11 | 125.0° | 126.1° |
N15 | C12 | C13 | 128.0° | 126.1° |
C12 | N15 | H9 | 117.7° | 120.0° |
N30 | C29 | C28 | 108.0° | 107.6° |
C29 | N30 | N32 | 108.3° | 108.2° |
N30 | C29 | H14 | 126.0° | 126.2° |
C29 | N30 | H15 | 125.8° | 125.9° |
C29 | C28 | C22 | 127.0° | 126.2° |
C29 | C28 | C33 | 106.6° | 107.5° |
C28 | C29 | H14 | 126.0° | 126.2° |
C12 | C11 | N10 | 107.9° | 107.6° |
C11 | C12 | C13 | 106.9° | 107.8° |
C12 | C11 | H7 | 126.0° | 126.2° |
C11 | N10 | C9 | 126.0° | 126.0° |
C11 | N10 | N14 | 108.3° | 107.9° |
N10 | C11 | H7 | 126.0° | 126.2° |
C19 | C20 | C21 | 119.8° | 119.8° |
C19 | C20 | H10 | 120.1° | 120.1° |
C9 | C3 | C2 | 120.5° | 119.9° |
C3 | C9 | N10 | 107.3° | 109.4° |
C3 | C9 | H5 | 110.0° | 109.5° |
C3 | C9 | H6 | 110.0° | 109.5° |
C3 | C2 | C1 | 120.4° | 120.3° |
C3 | C2 | H2 | 119.8° | 119.9° |
C28 | C22 | C21 | 118.0° | 119.8° |
C22 | C28 | C33 | 126.1° | 126.3° |
C22 | C21 | C20 | 120.6° | 120.4° |
C22 | C21 | H11 | 119.7° | 119.7° |
N30 | N32 | C33 | 108.2° | 108.5° |
N32 | N30 | H15 | 125.8° | 125.9° |
C12 | C13 | N14 | 109.2° | 108.3° |
C12 | C13 | H8 | 125.4° | 125.9° |
C9 | N10 | N14 | 125.6° | 126.1° |
N10 | C9 | H5 | 110.0° | 109.5° |
N10 | C9 | H6 | 110.0° | 109.4° |
C28 | C33 | N32 | 108.8° | 108.1° |
C28 | C33 | H16 | 125.6° | 125.9° |
C2 | C1 | H1 | 119.9° | 119.9° |
C1 | C2 | H2 | 119.8° | 119.9° |
N10 | N14 | C13 | 107.6° | 108.4° |
C21 | C20 | H10 | 120.1° | 120.1° |
C20 | C21 | H11 | 119.7° | 119.8° |
N32 | C33 | H16 | 125.6° | 126.0° |
N14 | C13 | H8 | 125.4° | 125.8° |
H5 | C9 | H6 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N8 | C7 | C5 | C4 | 44.5° | 45.2° |
N8 | C7 | C5 | C6 | 135.8° | 134.5° |
C7 | C5 | C4 | C6 | 179.7° | 179.7° |
C7 | C5 | C4 | C3 | 179.5° | 180.0° |
C7 | C5 | C6 | C1 | 179.8° | 179.7° |
C7 | C5 | C4 | H3 | 0.4° | 0.0° |
C7 | C5 | C6 | H4 | 0.2° | 0.3° |
N27 | N25 | C24 | H13 | 180.0° | 179.6° |
N27 | N25 | C24 | C23 | 179.8° | 179.8° |
N27 | N25 | C24 | C19 | 0.1° | 0.3° |
N25 | N27 | C18 | C19 | 0.3° | 0.5° |
N25 | N27 | C18 | C16 | 178.8° | 179.8° |
C24 | N25 | N27 | C18 | 0.3° | 0.5° |
N25 | C24 | C23 | C19 | 179.7° | 180.0° |
N25 | C24 | C23 | C22 | 179.6° | 179.9° |
N25 | C24 | C19 | C18 | 0.1° | 0.0° |
N25 | C24 | C19 | C20 | 179.4° | 180.0° |
N25 | C24 | C23 | H12 | 0.4° | 0.1° |
N27 | C18 | C19 | C24 | 0.2° | 0.3° |
N27 | C18 | C19 | C16 | 179.1° | 179.7° |
N27 | C18 | C16 | N15 | 6.0° | 0.3° |
N27 | C18 | C19 | C20 | 179.4° | 179.7° |
N27 | C18 | C16 | O17 | 174.5° | 179.7° |
C18 | N27 | N25 | H13 | 179.7° | 179.9° |
C5 | C4 | C3 | H3 | 180.0° | 180.0° |
C4 | C5 | C6 | C1 | 0.2° | 0.5° |
C5 | C4 | C3 | C9 | 179.8° | 180.0° |
C5 | C4 | C3 | C2 | 0.5° | 0.1° |
C4 | C5 | C6 | H4 | 179.8° | 180.0° |
C6 | C5 | C4 | C3 | 0.1° | 0.2° |
C5 | C6 | C1 | H4 | 180.0° | 179.4° |
C5 | C6 | C1 | C2 | 0.1° | 0.5° |
C5 | C6 | C1 | H1 | 179.9° | 179.7° |
C6 | C5 | C4 | H3 | 179.9° | 179.7° |
C4 | C3 | C9 | C2 | 179.3° | 179.9° |
C4 | C3 | C9 | N10 | 98.9° | 90.1° |
C4 | C3 | C2 | C1 | 0.6° | 0.1° |
C4 | C3 | C2 | H2 | 179.4° | 180.0° |
C4 | C3 | C9 | H5 | 141.4° | 29.9° |
C4 | C3 | C9 | H6 | 20.8° | 150.0° |
C24 | C23 | C22 | H12 | 180.0° | 179.9° |
C23 | C24 | C19 | C18 | 179.7° | 179.9° |
C23 | C24 | C19 | C20 | 0.4° | 0.0° |
C24 | C23 | C22 | C28 | 176.8° | 180.0° |
C24 | C23 | C22 | C21 | 1.6° | 0.1° |
C23 | C24 | N25 | H13 | 0.1° | 0.2° |
C19 | C24 | C23 | C22 | 0.7° | 0.1° |
C24 | C19 | C18 | C20 | 179.2° | 180.0° |
C24 | C19 | C18 | C16 | 178.9° | 180.0° |
C24 | C19 | C20 | C21 | 0.5° | 0.0° |
C24 | C19 | C20 | H10 | 179.5° | 179.9° |
C19 | C24 | C23 | H12 | 179.3° | 180.0° |
C19 | C24 | N25 | H13 | 179.9° | 179.8° |
C23 | C22 | C28 | C29 | 15.4° | 179.8° |
C23 | C22 | C28 | C21 | 175.3° | 179.9° |
C23 | C22 | C28 | C33 | 170.3° | 0.2° |
C23 | C22 | C21 | C20 | 1.5° | 0.0° |
C23 | C22 | C21 | H11 | 178.5° | 179.9° |
C6 | C1 | C2 | C3 | 0.2° | 0.2° |
C6 | C1 | C2 | H1 | 180.0° | 179.7° |
C6 | C1 | C2 | H2 | 179.7° | 179.7° |
C19 | C18 | C16 | N15 | 172.9° | 179.9° |
C19 | C18 | C16 | O17 | 6.6° | 0.0° |
C18 | C19 | C20 | C21 | 179.6° | 180.0° |
C18 | C19 | C20 | H10 | 0.4° | 0.0° |
C18 | C16 | N15 | O17 | 179.4° | 179.9° |
C18 | C16 | N15 | C12 | 178.1° | 180.0° |
C16 | C18 | C19 | C20 | 0.3° | 0.0° |
C18 | C16 | N15 | H9 | 1.9° | 0.1° |
C16 | N15 | C12 | H9 | 180.0° | 179.9° |
C16 | N15 | C12 | C11 | 174.8° | 180.0° |
C16 | N15 | C12 | C13 | 1.8° | 0.1° |
N15 | C12 | C11 | C13 | 177.2° | 179.9° |
N15 | C12 | C11 | N10 | 179.2° | 179.9° |
C12 | N15 | C16 | O17 | 2.4° | 0.1° |
N15 | C12 | C13 | N14 | 178.6° | 179.8° |
N15 | C12 | C11 | H7 | 0.7° | 0.0° |
N15 | C12 | C13 | H8 | 1.4° | 0.1° |
N30 | C29 | C28 | H14 | 180.0° | 180.0° |
N30 | C29 | C28 | C22 | 176.9° | 179.9° |
C29 | N30 | N32 | H15 | 180.0° | 180.0° |
N30 | C29 | C28 | C33 | 1.7° | 0.3° |
C29 | N30 | N32 | C33 | 0.2° | 0.3° |
C29 | C28 | C22 | C33 | 174.3° | 179.6° |
C29 | C28 | C22 | C21 | 159.9° | 0.3° |
C28 | C29 | N30 | N32 | 1.2° | 0.0° |
C29 | C28 | C33 | N32 | 1.6° | 0.5° |
C28 | C29 | N30 | H15 | 178.8° | 180.0° |
C29 | C28 | C33 | H16 | 178.4° | 179.8° |
C12 | C11 | N10 | H7 | 180.0° | 180.0° |
C12 | C11 | N10 | C9 | 178.2° | 180.0° |
C12 | C11 | N10 | N14 | 1.9° | 0.2° |
C11 | C12 | C13 | N14 | 1.5° | 0.3° |
C11 | C12 | C13 | H8 | 178.5° | 180.0° |
C11 | C12 | N15 | H9 | 5.2° | 0.1° |
C11 | N10 | C9 | C3 | 86.3° | 125.3° |
N10 | C11 | C12 | C13 | 2.0° | 0.1° |
C11 | N10 | C9 | N14 | 175.8° | 179.7° |
C11 | N10 | N14 | C13 | 0.9° | 0.5° |
C11 | N10 | C9 | H5 | 154.0° | 5.3° |
C11 | N10 | C9 | H6 | 33.4° | 114.7° |
C19 | C20 | C21 | C22 | 0.4° | 0.0° |
C19 | C20 | C21 | H10 | 180.0° | 180.0° |
C19 | C20 | C21 | H11 | 179.6° | 180.0° |
C3 | C9 | N10 | H5 | 119.7° | 120.0° |
C3 | C9 | N10 | H6 | 119.7° | 120.0° |
C9 | C3 | C2 | C1 | 179.8° | 180.0° |
C3 | C9 | N10 | N14 | 89.5° | 55.0° |
C9 | C3 | C2 | H2 | 0.1° | 0.1° |
C9 | C3 | C4 | H3 | 0.2° | 0.1° |
C3 | C9 | H5 | H6 | 121.0° | 120.0° |
C2 | C3 | C9 | N10 | 80.4° | 90.0° |
C3 | C2 | C1 | H2 | 180.0° | 179.9° |
C3 | C2 | C1 | H1 | 179.7° | 179.9° |
C2 | C3 | C4 | H3 | 179.5° | 180.0° |
C2 | C3 | C9 | H5 | 39.3° | 149.9° |
C2 | C3 | C9 | H6 | 159.9° | 29.9° |
O17 | C16 | N15 | H9 | 177.6° | 180.0° |
C28 | C22 | C21 | C20 | 176.9° | 179.9° |
C22 | C28 | C33 | N32 | 176.9° | 179.9° |
C28 | C22 | C21 | H11 | 3.1° | 0.0° |
C28 | C22 | C23 | H12 | 3.2° | 0.1° |
C22 | C28 | C29 | H14 | 3.1° | 0.1° |
C22 | C28 | C33 | H16 | 3.1° | 0.1° |
C21 | C22 | C28 | C33 | 14.4° | 179.9° |
C22 | C21 | C20 | H11 | 180.0° | 179.9° |
C22 | C21 | C20 | H10 | 179.6° | 179.9° |
C21 | C22 | C23 | H12 | 178.4° | 180.0° |
N30 | N32 | C33 | C28 | 0.9° | 0.5° |
N32 | N30 | C29 | H14 | 178.8° | 180.0° |
N30 | N32 | C33 | H16 | 179.1° | 179.8° |
C12 | C13 | N14 | N10 | 0.3° | 0.5° |
C12 | C13 | N14 | H8 | 180.0° | 179.7° |
C13 | C12 | C11 | H7 | 178.0° | 179.9° |
C13 | C12 | N15 | H9 | 178.2° | 180.0° |
C9 | N10 | N14 | C13 | 177.3° | 179.8° |
N10 | C9 | H5 | H6 | 121.0° | 120.0° |
C9 | N10 | C11 | H7 | 1.7° | 0.0° |
C28 | C33 | N32 | H16 | 180.0° | 179.8° |
C33 | C28 | C29 | H14 | 178.3° | 179.8° |
C2 | C1 | C6 | H4 | 179.9° | 180.0° |
N14 | N10 | C9 | H5 | 30.2° | 175.0° |
N14 | N10 | C9 | H6 | 150.9° | 65.0° |
N14 | N10 | C11 | H7 | 178.1° | 179.8° |
N10 | N14 | C13 | H8 | 179.6° | 179.8° |
C33 | N32 | N30 | H15 | 179.8° | 179.7° |
H1 | C1 | C2 | H2 | 0.3° | 0.0° |
H1 | C1 | C6 | H4 | 0.1° | 0.3° |
H10 | C20 | C21 | H11 | 0.4° | 0.0° |
H14 | C29 | N30 | H15 | 1.2° | 0.0° |