O4W
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C32 | N30 | sing | 1.46Å | 1.47Å | |
N29 | N30 | sing | 1.40Å | 1.41Å | Aromatic |
N29 | C28 | doub | 1.30Å | 1.30Å | Aromatic |
N30 | C31 | sing | 1.34Å | 1.34Å | Aromatic |
C28 | C27 | sing | 1.41Å | 1.41Å | Aromatic |
C31 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
C27 | C25 | sing | 1.47Å | 1.48Å | |
C23 | N24 | sing | 1.48Å | 1.47Å | |
C23 | C21 | sing | 1.54Å | 1.53Å | |
C25 | N24 | sing | 1.35Å | 1.35Å | |
C25 | O26 | doub | 1.22Å | 1.22Å | |
N24 | C22 | sing | 1.48Å | 1.47Å | |
O20 | C21 | sing | 1.43Å | 1.42Å | |
O20 | C15 | sing | 1.36Å | 1.36Å | |
C21 | C22 | sing | 1.54Å | 1.53Å | |
C17 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C17 | N19 | sing | 1.32Å | 1.32Å | Aromatic |
C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
N19 | C18 | doub | 1.32Å | 1.32Å | Aromatic |
C16 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
C18 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C14 | N9 | sing | 1.40Å | 1.39Å | |
O12 | C7 | doub | 1.22Å | 1.21Å | |
N9 | C7 | sing | 1.34Å | 1.35Å | |
N9 | C8 | sing | 1.47Å | 1.48Å | |
C7 | C4 | sing | 1.47Å | 1.46Å | |
C11 | C8 | sing | 1.53Å | 1.53Å | |
C8 | C13 | sing | 1.53Å | 1.53Å | |
C8 | C2 | sing | 1.51Å | 1.52Å | |
C4 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
C4 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
C1 | CL1 | sing | 1.74Å | 1.74Å | |
C3 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
C16 | H4 | sing | 1.08Å | 1.08Å | |
C32 | H5 | sing | 1.09Å | 1.10Å | |
C32 | H6 | sing | 1.09Å | 1.10Å | |
C32 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C17 | H14 | sing | 1.08Å | 1.08Å | |
C18 | H15 | sing | 1.08Å | 1.08Å | |
C21 | H16 | sing | 1.09Å | 1.10Å | |
C22 | H17 | sing | 1.09Å | 1.10Å | |
C22 | H18 | sing | 1.09Å | 1.10Å | |
C23 | H19 | sing | 1.09Å | 1.10Å | |
C23 | H20 | sing | 1.09Å | 1.10Å | |
C28 | H21 | sing | 1.08Å | 1.08Å | |
C31 | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C32 | N30 | N29 | 127.2° | 125.8° |
C32 | N30 | C31 | 125.2° | 125.8° |
N30 | C32 | H5 | 109.5° | 109.5° |
N30 | C32 | H6 | 109.5° | 109.5° |
N30 | C32 | H7 | 109.5° | 109.5° |
N30 | N29 | C28 | 109.8° | 108.9° |
N29 | N30 | C31 | 107.5° | 108.5° |
N29 | C28 | C27 | 107.5° | 108.0° |
N29 | C28 | H21 | 126.2° | 126.0° |
N30 | C31 | C27 | 107.7° | 107.5° |
N30 | C31 | H22 | 126.1° | 126.3° |
C28 | C27 | C31 | 107.4° | 107.1° |
C28 | C27 | C25 | 127.4° | 126.4° |
C27 | C28 | H21 | 126.3° | 126.0° |
C31 | C27 | C25 | 125.1° | 126.4° |
C27 | C31 | H22 | 126.1° | 126.3° |
C27 | C25 | N24 | 122.1° | 120.0° |
C27 | C25 | O26 | 118.9° | 120.0° |
N24 | C23 | C21 | 84.8° | 86.1° |
C23 | N24 | C25 | 138.9° | 134.5° |
C23 | N24 | C22 | 85.3° | 91.0° |
N24 | C23 | H19 | 115.2° | 113.7° |
N24 | C23 | H20 | 115.2° | 113.8° |
C23 | C21 | O20 | 114.0° | 113.7° |
C23 | C21 | C22 | 81.1° | 86.3° |
C23 | C21 | H16 | 113.4° | 113.8° |
C21 | C23 | H19 | 115.2° | 113.8° |
C21 | C23 | H20 | 115.2° | 113.8° |
N24 | C25 | O26 | 119.0° | 120.0° |
C25 | N24 | C22 | 135.8° | 134.5° |
N24 | C22 | C21 | 84.8° | 86.1° |
N24 | C22 | H17 | 115.2° | 113.8° |
N24 | C22 | H18 | 115.2° | 113.9° |
C21 | O20 | C15 | 119.4° | 117.0° |
O20 | C21 | C22 | 114.9° | 113.7° |
O20 | C21 | H16 | 115.4° | 113.0° |
O20 | C15 | C17 | 120.1° | 120.4° |
O20 | C15 | C16 | 121.2° | 120.5° |
C22 | C21 | H16 | 113.5° | 113.8° |
C21 | C22 | H17 | 115.2° | 113.7° |
C21 | C22 | H18 | 115.2° | 113.8° |
C15 | C17 | N19 | 122.0° | 120.9° |
C17 | C15 | C16 | 118.6° | 119.1° |
C15 | C17 | H14 | 119.0° | 119.5° |
C17 | N19 | C18 | 120.9° | 121.8° |
N19 | C17 | H14 | 119.0° | 119.6° |
C15 | C16 | C14 | 118.1° | 118.3° |
C15 | C16 | H4 | 121.0° | 120.8° |
N19 | C18 | C14 | 120.7° | 120.8° |
N19 | C18 | H15 | 119.7° | 119.6° |
C16 | C14 | C18 | 119.7° | 119.1° |
C16 | C14 | N9 | 117.7° | 120.4° |
C14 | C16 | H4 | 121.0° | 120.9° |
C18 | C14 | N9 | 122.3° | 120.5° |
C14 | C18 | H15 | 119.6° | 119.6° |
C14 | N9 | C7 | 124.5° | 125.7° |
C14 | N9 | C8 | 125.1° | 125.6° |
O12 | C7 | N9 | 126.2° | 124.8° |
O12 | C7 | C4 | 122.9° | 124.8° |
C7 | N9 | C8 | 109.4° | 108.7° |
N9 | C7 | C4 | 110.8° | 110.3° |
N9 | C8 | C11 | 109.2° | 110.1° |
N9 | C8 | C13 | 114.4° | 110.1° |
N9 | C8 | C2 | 104.6° | 106.2° |
C7 | C4 | C2 | 107.9° | 108.2° |
C7 | C4 | C6 | 131.2° | 132.3° |
C11 | C8 | C13 | 106.6° | 110.1° |
C11 | C8 | C2 | 112.1° | 110.1° |
C8 | C11 | H8 | 109.5° | 109.5° |
C8 | C11 | H9 | 109.5° | 109.5° |
C8 | C11 | H10 | 109.5° | 109.5° |
C13 | C8 | C2 | 110.0° | 110.1° |
C8 | C13 | H11 | 109.5° | 109.5° |
C8 | C13 | H12 | 109.4° | 109.5° |
C8 | C13 | H13 | 109.5° | 109.4° |
C8 | C2 | C4 | 107.2° | 106.5° |
C8 | C2 | C3 | 134.1° | 133.2° |
C2 | C4 | C6 | 120.9° | 119.4° |
C4 | C2 | C3 | 118.8° | 120.3° |
C4 | C6 | C5 | 119.1° | 119.8° |
C4 | C6 | H3 | 120.4° | 120.1° |
C2 | C3 | C1 | 120.3° | 119.9° |
C2 | C3 | H1 | 119.9° | 120.0° |
C6 | C5 | C1 | 120.4° | 120.3° |
C6 | C5 | H2 | 119.8° | 119.8° |
C5 | C6 | H3 | 120.5° | 120.1° |
C3 | C1 | C5 | 120.5° | 120.2° |
C3 | C1 | CL1 | 118.9° | 119.9° |
C1 | C3 | H1 | 119.9° | 120.0° |
C5 | C1 | CL1 | 120.5° | 119.9° |
C1 | C5 | H2 | 119.8° | 119.9° |
H5 | C32 | H6 | 109.5° | 109.5° |
H5 | C32 | H7 | 109.5° | 109.4° |
H6 | C32 | H7 | 109.4° | 109.5° |
H8 | C11 | H9 | 109.4° | 109.4° |
H8 | C11 | H10 | 109.4° | 109.5° |
H9 | C11 | H10 | 109.5° | 109.4° |
H11 | C13 | H12 | 109.4° | 109.4° |
H11 | C13 | H13 | 109.5° | 109.5° |
H12 | C13 | H13 | 109.5° | 109.4° |
H17 | C22 | H18 | 109.5° | 112.9° |
H19 | C23 | H20 | 109.5° | 113.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C32 | N30 | N29 | C31 | 178.5° | 179.7° |
C32 | N30 | N29 | C28 | 178.2° | 180.0° |
C32 | N30 | C31 | C27 | 179.0° | 179.8° |
N30 | C32 | H5 | H6 | 120.0° | 120.0° |
N30 | C32 | H5 | H7 | 120.0° | 120.0° |
N30 | C32 | H6 | H7 | 120.0° | 120.0° |
C32 | N30 | C31 | H22 | 1.0° | 0.1° |
N30 | N29 | C28 | C27 | 0.9° | 0.0° |
N29 | N30 | C31 | C27 | 0.4° | 0.5° |
N29 | N30 | C32 | H5 | 0.0° | 90.0° |
N29 | N30 | C32 | H6 | 120.0° | 150.0° |
N29 | N30 | C32 | H7 | 120.0° | 30.0° |
N30 | N29 | C28 | H21 | 179.1° | 179.9° |
N29 | N30 | C31 | H22 | 179.6° | 179.8° |
C28 | N29 | N30 | C31 | 0.3° | 0.3° |
N29 | C28 | C27 | H21 | 180.0° | 179.9° |
N29 | C28 | C27 | C31 | 1.1° | 0.3° |
N29 | C28 | C27 | C25 | 177.8° | 180.0° |
N30 | C31 | C27 | C28 | 0.9° | 0.5° |
N30 | C31 | C27 | H22 | 180.0° | 179.8° |
N30 | C31 | C27 | C25 | 177.7° | 179.9° |
C31 | N30 | C32 | H5 | 178.3° | 89.7° |
C31 | N30 | C32 | H6 | 58.3° | 30.4° |
C31 | N30 | C32 | H7 | 61.7° | 150.4° |
C28 | C27 | C31 | C25 | 176.8° | 179.7° |
C28 | C27 | C25 | N24 | 31.4° | 0.1° |
C28 | C27 | C25 | O26 | 147.0° | 180.0° |
C28 | C27 | C31 | H22 | 179.1° | 179.7° |
C31 | C27 | C25 | N24 | 152.4° | 179.7° |
C31 | C27 | C25 | O26 | 29.1° | 0.4° |
C31 | C27 | C28 | H21 | 178.9° | 179.8° |
C27 | C25 | N24 | C23 | 0.6° | 179.9° |
C27 | C25 | N24 | O26 | 178.5° | 179.9° |
C27 | C25 | N24 | C22 | 178.6° | 0.0° |
C25 | C27 | C28 | H21 | 2.2° | 0.1° |
C25 | C27 | C31 | H22 | 2.2° | 0.1° |
N24 | C23 | C21 | H19 | 115.5° | 114.3° |
N24 | C23 | C21 | H20 | 115.5° | 114.3° |
C23 | N24 | C25 | C22 | 179.2° | 180.0° |
C23 | N24 | C25 | O26 | 179.1° | 0.0° |
N24 | C23 | C21 | O20 | 148.5° | 138.0° |
N24 | C23 | C21 | C22 | 35.1° | 23.6° |
N24 | C23 | C21 | H16 | 76.7° | 90.8° |
C23 | N24 | C22 | H17 | 79.0° | 138.9° |
C23 | N24 | C22 | H18 | 152.0° | 89.7° |
N24 | C23 | H19 | H20 | 131.8° | 131.7° |
C21 | C23 | N24 | C25 | 143.0° | 155.4° |
C23 | C21 | O20 | C22 | 91.2° | 96.7° |
C23 | C21 | O20 | H16 | 133.9° | 131.7° |
C23 | C21 | O20 | C15 | 155.6° | 105.6° |
C23 | C21 | C22 | H16 | 111.8° | 114.4° |
C23 | C21 | C22 | H17 | 80.4° | 137.9° |
C23 | C21 | C22 | H18 | 150.6° | 90.8° |
C21 | C23 | H19 | H20 | 131.8° | 131.8° |
C25 | N24 | C22 | C21 | 143.0° | 155.4° |
C25 | N24 | C22 | H17 | 101.5° | 41.1° |
C25 | N24 | C22 | H18 | 27.5° | 90.3° |
C25 | N24 | C23 | H19 | 27.5° | 90.3° |
C25 | N24 | C23 | H20 | 101.5° | 41.0° |
O26 | C25 | N24 | C22 | 0.2° | 180.0° |
N24 | C22 | C21 | O20 | 147.5° | 137.9° |
N24 | C22 | C21 | H17 | 115.5° | 114.3° |
N24 | C22 | C21 | H18 | 115.5° | 114.4° |
N24 | C22 | C21 | H16 | 76.7° | 90.8° |
N24 | C22 | H17 | H18 | 131.8° | 131.8° |
C22 | N24 | C23 | H19 | 151.9° | 89.7° |
C22 | N24 | C23 | H20 | 79.0° | 139.0° |
O20 | C21 | C22 | H16 | 135.8° | 131.3° |
C21 | O20 | C15 | C17 | 121.0° | 174.2° |
C21 | O20 | C15 | C16 | 62.0° | 5.8° |
O20 | C21 | C22 | H17 | 32.0° | 107.8° |
O20 | C21 | C22 | H18 | 97.0° | 23.5° |
O20 | C21 | C23 | H19 | 96.0° | 23.7° |
O20 | C21 | C23 | H20 | 33.1° | 107.7° |
C15 | O20 | C21 | C22 | 64.4° | 157.8° |
O20 | C15 | C17 | C16 | 177.0° | 179.9° |
O20 | C15 | C17 | N19 | 179.2° | 179.8° |
O20 | C15 | C16 | C14 | 177.7° | 180.0° |
O20 | C15 | C16 | H4 | 2.3° | 0.1° |
O20 | C15 | C17 | H14 | 0.8° | 0.0° |
C15 | O20 | C21 | H16 | 70.5° | 26.1° |
C21 | C22 | H17 | H18 | 131.8° | 131.7° |
C22 | C21 | C23 | H19 | 150.6° | 90.7° |
C22 | C21 | C23 | H20 | 80.3° | 137.9° |
C15 | C17 | N19 | H14 | 180.0° | 179.8° |
C15 | C17 | N19 | C18 | 1.9° | 0.3° |
C17 | C15 | C16 | C14 | 0.6° | 0.0° |
C17 | C15 | C16 | H4 | 179.3° | 180.0° |
N19 | C17 | C15 | C16 | 2.2° | 0.3° |
C17 | N19 | C18 | C14 | 0.1° | 0.0° |
C17 | N19 | C18 | H15 | 179.9° | 180.0° |
C15 | C16 | C14 | H4 | 180.0° | 179.9° |
C15 | C16 | C14 | C18 | 1.0° | 0.2° |
C15 | C16 | C14 | N9 | 174.6° | 180.0° |
C16 | C15 | C17 | H14 | 177.8° | 179.9° |
N19 | C18 | C14 | C16 | 1.3° | 0.2° |
N19 | C18 | C14 | H15 | 180.0° | 180.0° |
N19 | C18 | C14 | N9 | 174.7° | 180.0° |
C18 | N19 | C17 | H14 | 178.1° | 179.9° |
C16 | C14 | C18 | N9 | 173.3° | 179.8° |
C16 | C14 | N9 | C7 | 59.6° | 0.0° |
C16 | C14 | N9 | C8 | 108.0° | 180.0° |
C16 | C14 | C18 | H15 | 178.7° | 179.8° |
C18 | C14 | N9 | C7 | 127.0° | 179.7° |
C18 | C14 | N9 | C8 | 65.5° | 0.3° |
C18 | C14 | C16 | H4 | 179.0° | 179.7° |
C14 | N9 | C7 | O12 | 9.9° | 0.1° |
C14 | N9 | C7 | C8 | 169.2° | 180.0° |
C14 | N9 | C7 | C4 | 173.7° | 180.0° |
C14 | N9 | C8 | C11 | 53.1° | 60.7° |
C14 | N9 | C8 | C13 | 66.3° | 60.8° |
C14 | N9 | C8 | C2 | 173.3° | 180.0° |
N9 | C14 | C16 | H4 | 5.4° | 0.0° |
N9 | C14 | C18 | H15 | 5.3° | 0.0° |
O12 | C7 | N9 | C4 | 176.5° | 179.9° |
O12 | C7 | N9 | C8 | 179.1° | 179.9° |
O12 | C7 | C4 | C2 | 179.5° | 180.0° |
O12 | C7 | C4 | C6 | 2.7° | 0.4° |
C7 | N9 | C8 | C11 | 116.0° | 119.3° |
C7 | N9 | C8 | C13 | 124.6° | 119.2° |
C7 | N9 | C8 | C2 | 4.2° | 0.0° |
N9 | C7 | C4 | C2 | 2.9° | 0.0° |
N9 | C7 | C4 | C6 | 179.3° | 179.7° |
C8 | N9 | C7 | C4 | 4.5° | 0.0° |
N9 | C8 | C11 | C13 | 124.1° | 121.5° |
N9 | C8 | C11 | C2 | 115.4° | 116.8° |
N9 | C8 | C13 | C2 | 117.3° | 116.8° |
N9 | C8 | C2 | C4 | 2.3° | 0.0° |
N9 | C8 | C2 | C3 | 176.8° | 180.0° |
N9 | C8 | C11 | H8 | 180.0° | 60.9° |
N9 | C8 | C11 | H9 | 60.0° | 59.1° |
N9 | C8 | C11 | H10 | 60.0° | 179.1° |
N9 | C8 | C13 | H11 | 180.0° | 58.3° |
N9 | C8 | C13 | H12 | 60.0° | 61.7° |
N9 | C8 | C13 | H13 | 60.0° | 178.3° |
C7 | C4 | C2 | C8 | 0.2° | 0.0° |
C7 | C4 | C2 | C6 | 178.1° | 179.7° |
C7 | C4 | C2 | C3 | 179.4° | 179.9° |
C7 | C4 | C6 | C5 | 179.2° | 179.9° |
C7 | C4 | C6 | H3 | 0.8° | 0.4° |
C11 | C8 | C13 | C2 | 121.8° | 121.6° |
C11 | C8 | C2 | C4 | 115.9° | 119.2° |
C11 | C8 | C2 | C3 | 65.0° | 60.8° |
C8 | C11 | H8 | H9 | 120.0° | 120.0° |
C8 | C11 | H8 | H10 | 120.0° | 120.0° |
C8 | C11 | H9 | H10 | 120.0° | 120.0° |
C11 | C8 | C13 | H11 | 59.1° | 179.9° |
C11 | C8 | C13 | H12 | 179.1° | 59.8° |
C11 | C8 | C13 | H13 | 60.9° | 60.1° |
C13 | C8 | C2 | C4 | 125.6° | 119.2° |
C13 | C8 | C2 | C3 | 53.5° | 60.8° |
C13 | C8 | C11 | H8 | 55.9° | 60.7° |
C13 | C8 | C11 | H9 | 64.1° | 179.3° |
C13 | C8 | C11 | H10 | 175.9° | 59.4° |
C8 | C13 | H11 | H12 | 120.0° | 120.1° |
C8 | C13 | H11 | H13 | 120.0° | 120.0° |
C8 | C13 | H12 | H13 | 120.0° | 120.0° |
C8 | C2 | C4 | C3 | 179.2° | 180.0° |
C8 | C2 | C4 | C6 | 178.2° | 179.7° |
C8 | C2 | C3 | C1 | 179.2° | 180.0° |
C8 | C2 | C3 | H1 | 0.8° | 0.1° |
C2 | C8 | C11 | H8 | 64.6° | 177.7° |
C2 | C8 | C11 | H9 | 175.4° | 57.7° |
C2 | C8 | C11 | H10 | 55.4° | 62.2° |
C2 | C8 | C13 | H11 | 62.7° | 58.5° |
C2 | C8 | C13 | H12 | 57.3° | 178.5° |
C2 | C8 | C13 | H13 | 177.3° | 61.5° |
C2 | C4 | C6 | C5 | 1.6° | 0.3° |
C4 | C2 | C3 | C1 | 1.8° | 0.0° |
C4 | C2 | C3 | H1 | 178.2° | 179.9° |
C2 | C4 | C6 | H3 | 178.4° | 180.0° |
C6 | C4 | C2 | C3 | 2.5° | 0.2° |
C4 | C6 | C5 | H3 | 180.0° | 179.7° |
C4 | C6 | C5 | C1 | 0.0° | 0.0° |
C4 | C6 | C5 | H2 | 180.0° | 180.0° |
C2 | C3 | C1 | H1 | 180.0° | 179.9° |
C2 | C3 | C1 | C5 | 0.2° | 0.3° |
C2 | C3 | C1 | CL1 | 178.7° | 180.0° |
C6 | C5 | C1 | C3 | 0.7° | 0.2° |
C6 | C5 | C1 | H2 | 180.0° | 179.9° |
C6 | C5 | C1 | CL1 | 177.8° | 180.0° |
C3 | C1 | C5 | CL1 | 178.4° | 179.7° |
C3 | C1 | C5 | H2 | 179.3° | 179.7° |
C5 | C1 | C3 | H1 | 179.8° | 179.8° |
C1 | C5 | C6 | H3 | 180.0° | 179.8° |
CL1 | C1 | C3 | H1 | 1.3° | 0.1° |
CL1 | C1 | C5 | H2 | 2.2° | 0.0° |
H2 | C5 | C6 | H3 | 0.0° | 0.3° |
H5 | C32 | H6 | H7 | 120.0° | 120.0° |
H8 | C11 | H9 | H10 | 120.0° | 119.9° |
H11 | C13 | H12 | H13 | 120.0° | 120.0° |
H16 | C21 | C22 | H17 | 167.8° | 23.5° |
H16 | C21 | C22 | H18 | 38.8° | 154.7° |
H16 | C21 | C23 | H19 | 38.8° | 154.9° |
H16 | C21 | C23 | H20 | 167.8° | 23.5° |