6V7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C3 | C8 | sing | 1.53Å | 1.51Å | |
C8 | C12 | sing | 1.53Å | 1.51Å | |
C8 | C22 | sing | 1.53Å | 1.53Å | |
C17 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
C17 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C22 | C21 | sing | 1.53Å | 1.50Å | |
O8 | C7 | doub | 1.22Å | 1.21Å | |
C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
C15 | C4 | sing | 1.48Å | 1.46Å | |
C15 | C24 | doub | 1.39Å | 1.43Å | Aromatic |
C4 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
N3 | C2 | sing | 1.33Å | 1.40Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
C2 | C7 | sing | 1.48Å | 1.45Å | |
C2 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
C7 | N9 | sing | 1.35Å | 1.30Å | |
C6 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
C20 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
C21 | N20 | sing | 1.46Å | 1.47Å | |
C21 | B26 | sing | 1.57Å | 1.64Å | |
N20 | C18 | sing | 1.35Å | 1.32Å | |
N9 | C10 | sing | 1.46Å | 1.45Å | |
C18 | C10 | sing | 1.51Å | 1.50Å | |
C18 | O19 | doub | 1.21Å | 1.23Å | |
C10 | C9 | sing | 1.53Å | 1.55Å | |
O27 | B26 | sing | 1.42Å | 1.56Å | |
B26 | O28 | sing | 1.42Å | 1.51Å | |
C9 | O12 | sing | 1.43Å | 1.43Å | |
C9 | C11 | sing | 1.53Å | 1.43Å | |
N20 | H1 | sing | 0.97Å | 1.00Å | |
C21 | H2 | sing | 1.09Å | 1.10Å | |
O28 | H3 | sing | 0.97Å | 0.95Å | |
O27 | H4 | sing | 0.97Å | 0.95Å | |
C22 | H5 | sing | 1.09Å | 1.10Å | |
C22 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
N9 | H8 | sing | 0.97Å | 1.00Å | |
C5 | H9 | sing | 1.08Å | 1.08Å | |
C6 | H10 | sing | 1.08Å | 1.08Å | |
C1 | H11 | sing | 1.08Å | 1.08Å | |
C8 | H12 | sing | 1.09Å | 1.10Å | |
C9 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C11 | H15 | sing | 1.09Å | 1.10Å | |
C11 | H16 | sing | 1.09Å | 1.10Å | |
O12 | H17 | sing | 0.97Å | 0.95Å | |
C16 | H18 | sing | 1.08Å | 1.08Å | |
C17 | H19 | sing | 1.08Å | 1.08Å | |
C19 | H20 | sing | 1.08Å | 1.08Å | |
C20 | H21 | sing | 1.08Å | 1.08Å | |
C24 | H22 | sing | 1.08Å | 1.08Å | |
C3 | H23 | sing | 1.09Å | 1.10Å | |
C3 | H24 | sing | 1.09Å | 1.10Å | |
C3 | H25 | sing | 1.09Å | 1.10Å | |
C12 | H26 | sing | 1.09Å | 1.10Å | |
C12 | H27 | sing | 1.09Å | 1.10Å | |
C12 | H28 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C8 | C12 | 114.4° | 109.5° |
C3 | C8 | C22 | 115.3° | 109.4° |
C3 | C8 | H12 | 101.6° | 109.5° |
C8 | C3 | H23 | 109.5° | 109.5° |
C8 | C3 | H24 | 109.5° | 109.4° |
C8 | C3 | H25 | 109.5° | 109.5° |
C12 | C8 | C22 | 118.6° | 109.5° |
C12 | C8 | H12 | 101.6° | 109.5° |
C8 | C12 | H26 | 109.5° | 109.4° |
C8 | C12 | H27 | 109.5° | 109.5° |
C8 | C12 | H28 | 109.5° | 109.5° |
C8 | C22 | C21 | 120.4° | 109.5° |
C8 | C22 | H5 | 106.7° | 109.5° |
C8 | C22 | H6 | 106.7° | 109.5° |
C22 | C8 | H12 | 101.4° | 109.5° |
C16 | C17 | C19 | 120.7° | 120.1° |
C17 | C16 | C15 | 121.0° | 119.9° |
C17 | C16 | H18 | 119.5° | 120.0° |
C16 | C17 | H19 | 119.7° | 120.0° |
C17 | C19 | C20 | 118.5° | 120.2° |
C19 | C17 | H19 | 119.6° | 119.9° |
C17 | C19 | H20 | 120.7° | 119.9° |
C16 | C15 | C4 | 121.1° | 120.1° |
C16 | C15 | C24 | 118.6° | 119.7° |
C15 | C16 | H18 | 119.5° | 120.1° |
C22 | C21 | N20 | 102.3° | 109.5° |
C22 | C21 | B26 | 108.4° | 109.5° |
C22 | C21 | H2 | 111.3° | 109.5° |
C21 | C22 | H5 | 106.7° | 109.5° |
C21 | C22 | H6 | 106.7° | 109.4° |
O8 | C7 | C2 | 117.3° | 120.0° |
O8 | C7 | N9 | 122.7° | 120.0° |
C19 | C20 | C24 | 121.7° | 120.2° |
C20 | C19 | H20 | 120.8° | 119.9° |
C19 | C20 | H21 | 119.1° | 119.9° |
C4 | C15 | C24 | 120.0° | 120.2° |
C15 | C4 | N3 | 117.5° | 119.6° |
C15 | C4 | C5 | 123.9° | 119.7° |
C15 | C24 | C20 | 119.3° | 119.9° |
C15 | C24 | H22 | 120.4° | 120.0° |
N3 | C4 | C5 | 118.5° | 120.7° |
C4 | N3 | C2 | 118.3° | 121.5° |
C4 | C5 | C6 | 122.6° | 119.2° |
C4 | C5 | H9 | 118.7° | 120.4° |
N3 | C2 | C7 | 112.3° | 119.6° |
N3 | C2 | C1 | 126.9° | 120.7° |
C5 | C6 | C1 | 120.6° | 118.7° |
C6 | C5 | H9 | 118.7° | 120.4° |
C5 | C6 | H10 | 119.7° | 120.7° |
C7 | C2 | C1 | 120.8° | 119.7° |
C2 | C7 | N9 | 119.7° | 120.0° |
C2 | C1 | C6 | 113.1° | 119.2° |
C2 | C1 | H11 | 123.4° | 120.4° |
C7 | N9 | C10 | 125.0° | 120.0° |
C7 | N9 | H8 | 117.5° | 120.0° |
C1 | C6 | H10 | 119.7° | 120.7° |
C6 | C1 | H11 | 123.5° | 120.4° |
C24 | C20 | H21 | 119.2° | 119.9° |
C20 | C24 | H22 | 120.4° | 120.1° |
N20 | C21 | B26 | 113.2° | 109.5° |
C21 | N20 | C18 | 124.6° | 120.0° |
C21 | N20 | H1 | 117.7° | 120.1° |
N20 | C21 | H2 | 111.9° | 109.5° |
C21 | B26 | O27 | 106.2° | 120.0° |
C21 | B26 | O28 | 115.7° | 120.0° |
B26 | C21 | H2 | 109.5° | 109.4° |
N20 | C18 | C10 | 114.4° | 120.0° |
N20 | C18 | O19 | 123.8° | 120.0° |
C18 | N20 | H1 | 117.7° | 119.9° |
N9 | C10 | C18 | 108.4° | 109.5° |
N9 | C10 | C9 | 112.9° | 109.5° |
N9 | C10 | H7 | 109.6° | 109.5° |
C10 | N9 | H8 | 117.5° | 120.0° |
C10 | C18 | O19 | 121.7° | 119.9° |
C18 | C10 | C9 | 108.8° | 109.5° |
C18 | C10 | H7 | 108.8° | 109.4° |
C10 | C9 | O12 | 114.2° | 109.5° |
C10 | C9 | C11 | 115.7° | 109.5° |
C9 | C10 | H7 | 108.3° | 109.5° |
C10 | C9 | H13 | 108.1° | 109.5° |
O27 | B26 | O28 | 106.2° | 120.0° |
B26 | O27 | H4 | 109.5° | 114.0° |
B26 | O28 | H3 | 109.5° | 114.0° |
O12 | C9 | C11 | 99.5° | 109.4° |
O12 | C9 | H13 | 109.6° | 109.4° |
C9 | O12 | H17 | 109.5° | 113.9° |
C11 | C9 | H13 | 109.6° | 109.5° |
C9 | C11 | H14 | 109.5° | 109.4° |
C9 | C11 | H15 | 109.5° | 109.4° |
C9 | C11 | H16 | 109.5° | 109.5° |
H5 | C22 | H6 | 109.4° | 109.5° |
H14 | C11 | H15 | 109.5° | 109.5° |
H14 | C11 | H16 | 109.5° | 109.6° |
H15 | C11 | H16 | 109.5° | 109.5° |
H23 | C3 | H24 | 109.5° | 109.5° |
H23 | C3 | H25 | 109.5° | 109.5° |
H24 | C3 | H25 | 109.5° | 109.4° |
H26 | C12 | H27 | 109.5° | 109.5° |
H26 | C12 | H28 | 109.5° | 109.4° |
H27 | C12 | H28 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C8 | C12 | C22 | 141.4° | 120.0° |
C3 | C8 | C12 | H12 | 108.6° | 120.0° |
C3 | C8 | C22 | H12 | 108.8° | 120.0° |
C3 | C8 | C22 | C21 | 158.7° | 65.0° |
C3 | C8 | C22 | H5 | 79.7° | 55.0° |
C3 | C8 | C22 | H6 | 37.2° | 175.0° |
C8 | C3 | H23 | H24 | 120.0° | 120.0° |
C8 | C3 | H23 | H25 | 120.0° | 120.1° |
C8 | C3 | H24 | H25 | 120.0° | 120.0° |
C3 | C8 | C12 | H26 | 180.0° | 179.9° |
C3 | C8 | C12 | H27 | 60.0° | 60.0° |
C3 | C8 | C12 | H28 | 60.0° | 60.0° |
C12 | C8 | C22 | H12 | 110.1° | 120.0° |
C12 | C8 | C22 | C21 | 17.7° | 175.0° |
C12 | C8 | C22 | H5 | 139.2° | 65.0° |
C12 | C8 | C22 | H6 | 103.9° | 55.0° |
C12 | C8 | C3 | H23 | 180.0° | 60.0° |
C12 | C8 | C3 | H24 | 60.0° | 60.0° |
C12 | C8 | C3 | H25 | 60.0° | 179.9° |
C8 | C12 | H26 | H27 | 120.0° | 120.0° |
C8 | C12 | H26 | H28 | 120.0° | 119.9° |
C8 | C12 | H27 | H28 | 120.0° | 120.0° |
C8 | C22 | C21 | H5 | 121.5° | 120.0° |
C8 | C22 | C21 | H6 | 121.6° | 120.0° |
C8 | C22 | C21 | N20 | 86.5° | 180.0° |
C8 | C22 | C21 | B26 | 153.7° | 60.0° |
C8 | C22 | C21 | H2 | 33.2° | 60.0° |
C8 | C22 | H5 | H6 | 115.1° | 120.0° |
C22 | C8 | C3 | H23 | 37.3° | 60.0° |
C22 | C8 | C3 | H24 | 157.3° | 180.0° |
C22 | C8 | C3 | H25 | 82.7° | 60.1° |
C22 | C8 | C12 | H26 | 38.6° | 60.0° |
C22 | C8 | C12 | H27 | 81.4° | 180.0° |
C22 | C8 | C12 | H28 | 158.6° | 60.0° |
C16 | C17 | C19 | H19 | 180.0° | 180.0° |
C17 | C16 | C15 | H18 | 180.0° | 180.0° |
C16 | C17 | C19 | C20 | 2.3° | 0.1° |
C17 | C16 | C15 | C4 | 178.2° | 180.0° |
C17 | C16 | C15 | C24 | 4.7° | 0.2° |
C16 | C17 | C19 | H20 | 177.7° | 180.0° |
C19 | C17 | C16 | C15 | 2.6° | 0.0° |
C17 | C19 | C20 | H20 | 180.0° | 179.9° |
C17 | C19 | C20 | C24 | 4.9° | 0.4° |
C19 | C17 | C16 | H18 | 177.5° | 180.0° |
C17 | C19 | C20 | H21 | 175.1° | 180.0° |
C16 | C15 | C4 | C24 | 173.4° | 179.8° |
C16 | C15 | C4 | N3 | 29.6° | 179.7° |
C16 | C15 | C4 | C5 | 151.4° | 0.2° |
C16 | C15 | C24 | C20 | 2.1° | 0.6° |
C15 | C16 | C17 | H19 | 177.4° | 180.0° |
C16 | C15 | C24 | H22 | 177.9° | 179.7° |
C22 | C21 | N20 | B26 | 116.5° | 120.0° |
C22 | C21 | N20 | H2 | 119.2° | 120.0° |
C22 | C21 | B26 | H2 | 121.6° | 120.0° |
C22 | C21 | N20 | C18 | 132.5° | 135.0° |
C22 | C21 | B26 | O27 | 59.3° | 60.0° |
C22 | C21 | B26 | O28 | 176.8° | 120.0° |
C22 | C21 | N20 | H1 | 47.5° | 45.0° |
C21 | C22 | H5 | H6 | 115.1° | 120.0° |
C21 | C22 | C8 | H12 | 92.5° | 55.0° |
O8 | C7 | C2 | N3 | 36.0° | 179.8° |
O8 | C7 | C2 | N9 | 172.9° | 180.0° |
O8 | C7 | C2 | C1 | 143.6° | 0.0° |
O8 | C7 | N9 | C10 | 6.2° | 0.0° |
O8 | C7 | N9 | H8 | 173.8° | 179.9° |
C19 | C20 | C24 | C15 | 2.8° | 0.6° |
C19 | C20 | C24 | H21 | 180.0° | 179.7° |
C20 | C19 | C17 | H19 | 177.8° | 179.9° |
C19 | C20 | C24 | H22 | 177.2° | 179.7° |
C15 | C4 | N3 | C5 | 179.1° | 179.9° |
C15 | C4 | N3 | C2 | 178.9° | 180.0° |
C15 | C4 | C5 | C6 | 179.3° | 180.0° |
C4 | C15 | C24 | C20 | 175.6° | 179.7° |
C15 | C4 | C5 | H9 | 0.7° | 0.0° |
C4 | C15 | C16 | H18 | 1.8° | 0.0° |
C4 | C15 | C24 | H22 | 4.4° | 0.0° |
C24 | C15 | C4 | N3 | 143.8° | 0.1° |
C24 | C15 | C4 | C5 | 35.2° | 180.0° |
C15 | C24 | C20 | H22 | 180.0° | 179.7° |
C24 | C15 | C16 | H18 | 175.3° | 179.8° |
C15 | C24 | C20 | H21 | 177.3° | 179.7° |
N3 | C4 | C5 | C6 | 1.7° | 0.1° |
C4 | N3 | C2 | C7 | 178.7° | 179.9° |
C4 | N3 | C2 | C1 | 1.6° | 0.2° |
N3 | C4 | C5 | H9 | 178.3° | 179.9° |
C5 | C4 | N3 | C2 | 0.2° | 0.1° |
C4 | C5 | C6 | H9 | 180.0° | 180.0° |
C4 | C5 | C6 | C1 | 2.2° | 0.2° |
C4 | C5 | C6 | H10 | 177.8° | 180.0° |
N3 | C2 | C7 | C1 | 179.7° | 179.7° |
N3 | C2 | C7 | N9 | 136.9° | 0.2° |
N3 | C2 | C1 | C6 | 1.1° | 0.5° |
N3 | C2 | C1 | H11 | 178.9° | 179.8° |
C5 | C6 | C1 | C2 | 0.8° | 0.5° |
C5 | C6 | C1 | H10 | 180.0° | 179.8° |
C5 | C6 | C1 | H11 | 179.2° | 179.8° |
C7 | C2 | C1 | C6 | 179.3° | 179.7° |
C2 | C7 | N9 | C10 | 178.7° | 180.0° |
C2 | C7 | N9 | H8 | 1.3° | 0.1° |
C7 | C2 | C1 | H11 | 0.7° | 0.0° |
C1 | C2 | C7 | N9 | 43.5° | 180.0° |
C2 | C1 | C6 | H11 | 180.0° | 179.7° |
C2 | C1 | C6 | H10 | 179.2° | 179.7° |
C7 | N9 | C10 | H8 | 180.0° | 179.9° |
C7 | N9 | C10 | C18 | 128.0° | 155.0° |
C7 | N9 | C10 | C9 | 111.4° | 85.0° |
C7 | N9 | C10 | H7 | 9.4° | 35.0° |
C1 | C6 | C5 | H9 | 177.8° | 179.7° |
C24 | C20 | C19 | H20 | 175.1° | 179.7° |
N20 | C21 | B26 | H2 | 125.6° | 120.0° |
C21 | N20 | C18 | H1 | 180.0° | 180.0° |
C21 | N20 | C18 | C10 | 178.4° | 174.6° |
C21 | N20 | C18 | O19 | 2.5° | 5.2° |
N20 | C21 | B26 | O27 | 53.5° | 180.0° |
N20 | C21 | B26 | O28 | 64.0° | 0.0° |
N20 | C21 | C22 | H5 | 152.0° | 60.0° |
N20 | C21 | C22 | H6 | 35.1° | 60.0° |
B26 | C21 | N20 | C18 | 111.0° | 105.0° |
C21 | B26 | O27 | O28 | 123.7° | 180.0° |
B26 | C21 | N20 | H1 | 69.0° | 75.0° |
C21 | B26 | O28 | H3 | 180.0° | 179.9° |
C21 | B26 | O27 | H4 | 180.0° | 180.0° |
B26 | C21 | C22 | H5 | 32.1° | 180.0° |
B26 | C21 | C22 | H6 | 84.8° | 60.0° |
N20 | C18 | C10 | N9 | 150.9° | 153.5° |
N20 | C18 | C10 | O19 | 176.0° | 179.7° |
N20 | C18 | C10 | C9 | 86.0° | 86.4° |
C18 | N20 | C21 | H2 | 13.3° | 15.0° |
N20 | C18 | C10 | H7 | 31.7° | 33.5° |
N9 | C10 | C18 | C9 | 123.1° | 120.0° |
N9 | C10 | C18 | H7 | 119.1° | 120.0° |
N9 | C10 | C18 | O19 | 33.1° | 26.2° |
N9 | C10 | C9 | H7 | 121.5° | 120.0° |
N9 | C10 | C9 | O12 | 35.2° | 175.9° |
N9 | C10 | C9 | C11 | 79.3° | 55.9° |
N9 | C10 | C9 | H13 | 157.5° | 64.2° |
C18 | C10 | C9 | H7 | 118.1° | 119.9° |
C18 | C10 | C9 | O12 | 155.6° | 64.1° |
C18 | C10 | C9 | C11 | 41.0° | 175.9° |
C10 | C18 | N20 | H1 | 1.6° | 5.5° |
C18 | C10 | N9 | H8 | 52.0° | 25.0° |
C18 | C10 | C9 | H13 | 82.2° | 55.9° |
O19 | C18 | C10 | C9 | 90.0° | 93.8° |
O19 | C18 | N20 | H1 | 177.5° | 174.8° |
O19 | C18 | C10 | H7 | 152.2° | 146.2° |
C10 | C9 | O12 | C11 | 123.8° | 120.0° |
C10 | C9 | O12 | H13 | 121.4° | 120.0° |
C10 | C9 | C11 | H13 | 122.4° | 120.1° |
C9 | C10 | N9 | H8 | 68.6° | 95.1° |
C10 | C9 | C11 | H14 | 180.0° | 60.1° |
C10 | C9 | C11 | H15 | 60.0° | 180.0° |
C10 | C9 | C11 | H16 | 60.0° | 60.0° |
C10 | C9 | O12 | H17 | 180.0° | 65.5° |
O27 | B26 | C21 | H2 | 179.1° | 60.0° |
O27 | B26 | O28 | H3 | 62.5° | 0.0° |
O28 | B26 | C21 | H2 | 61.6° | 120.0° |
O28 | B26 | O27 | H4 | 56.3° | 0.0° |
O12 | C9 | C11 | H13 | 114.9° | 120.0° |
O12 | C9 | C10 | H7 | 86.3° | 55.8° |
O12 | C9 | C11 | H14 | 57.3° | 180.0° |
O12 | C9 | C11 | H15 | 62.7° | 60.0° |
O12 | C9 | C11 | H16 | 177.3° | 60.0° |
C11 | C9 | C10 | H7 | 159.2° | 64.1° |
C9 | C11 | H14 | H15 | 120.0° | 119.9° |
C9 | C11 | H14 | H16 | 120.0° | 120.0° |
C9 | C11 | H15 | H16 | 120.0° | 120.0° |
C11 | C9 | O12 | H17 | 56.2° | 174.6° |
H1 | N20 | C21 | H2 | 166.7° | 165.0° |
H2 | C21 | C22 | H5 | 88.4° | 60.0° |
H2 | C21 | C22 | H6 | 154.7° | 179.9° |
H5 | C22 | C8 | H12 | 29.1° | 175.0° |
H6 | C22 | C8 | H12 | 146.0° | 64.9° |
H7 | C10 | N9 | H8 | 170.6° | 144.9° |
H7 | C10 | C9 | H13 | 36.0° | 175.8° |
H9 | C5 | C6 | H10 | 2.2° | 0.1° |
H10 | C6 | C1 | H11 | 0.8° | 0.0° |
H12 | C8 | C3 | H23 | 71.4° | 180.0° |
H12 | C8 | C3 | H24 | 48.6° | 60.0° |
H12 | C8 | C3 | H25 | 168.6° | 59.9° |
H12 | C8 | C12 | H26 | 71.4° | 60.0° |
H12 | C8 | C12 | H27 | 168.6° | 60.0° |
H12 | C8 | C12 | H28 | 48.6° | 179.9° |
H13 | C9 | C11 | H14 | 57.6° | 60.0° |
H13 | C9 | C11 | H15 | 177.6° | 59.9° |
H13 | C9 | C11 | H16 | 62.4° | 179.9° |
H13 | C9 | O12 | H17 | 58.6° | 54.6° |
H14 | C11 | H15 | H16 | 120.0° | 120.1° |
H18 | C16 | C17 | H19 | 2.6° | 0.0° |
H19 | C17 | C19 | H20 | 2.2° | 0.0° |
H20 | C19 | C20 | H21 | 4.9° | 0.1° |
H21 | C20 | C24 | H22 | 2.8° | 0.0° |
H23 | C3 | H24 | H25 | 120.0° | 120.0° |
H26 | C12 | H27 | H28 | 120.0° | 120.0° |