A1H8C
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C12 | sing | 1.53Å | 1.48Å | |
C11 | C10 | sing | 1.53Å | 1.49Å | |
C12 | C10 | sing | 1.53Å | 1.49Å | |
C10 | N9 | sing | 1.46Å | 1.48Å | |
C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
N9 | C8 | sing | 1.38Å | 1.38Å | |
C13 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
N15 | C16 | sing | 1.40Å | 1.40Å | |
N15 | C14 | sing | 1.38Å | 1.35Å | |
C8 | N7 | sing | 1.37Å | 1.38Å | Aromatic |
C16 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | N33 | doub | 1.33Å | 1.33Å | Aromatic |
C19 | N20 | sing | 1.40Å | 1.44Å | |
C19 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
C24 | N20 | sing | 1.47Å | 1.47Å | |
C24 | C25 | sing | 1.53Å | 1.50Å | |
C21 | N20 | sing | 1.47Å | 1.47Å | |
C21 | C22 | sing | 1.53Å | 1.52Å | |
N23 | C22 | sing | 1.47Å | 1.50Å | |
N7 | N5 | sing | 1.40Å | 1.38Å | Aromatic |
N7 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
C32 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
N33 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
C26 | N27 | sing | 1.40Å | 1.44Å | |
N5 | C4 | doub | 1.31Å | 1.33Å | Aromatic |
C6 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
N27 | C28 | sing | 1.36Å | 1.36Å | Aromatic |
N27 | C31 | sing | 1.36Å | 1.36Å | Aromatic |
C4 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
C3 | C2 | sing | 1.43Å | 1.41Å | |
C28 | N29 | doub | 1.31Å | 1.30Å | Aromatic |
C31 | N30 | doub | 1.31Å | 1.30Å | Aromatic |
C2 | N1 | trip | 1.14Å | 1.15Å | |
N29 | N30 | sing | 1.29Å | 1.39Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C11 | H3 | sing | 1.09Å | 1.10Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C18 | H5 | sing | 1.08Å | 1.08Å | |
C21 | H6 | sing | 1.09Å | 1.10Å | |
C21 | H7 | sing | 1.09Å | 1.10Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
N9 | H10 | sing | 0.97Å | 1.00Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
N15 | H14 | sing | 0.97Å | 1.00Å | |
C17 | H15 | sing | 1.08Å | 1.08Å | |
N23 | H16 | sing | 1.01Å | 1.00Å | |
N23 | H17 | sing | 1.01Å | 1.00Å | |
C24 | H19 | sing | 1.09Å | 1.10Å | |
C24 | H20 | sing | 1.09Å | 1.10Å | |
C25 | H21 | sing | 1.09Å | 1.10Å | |
C25 | H22 | sing | 1.09Å | 1.10Å | |
C25 | H23 | sing | 1.09Å | 1.10Å | |
C28 | H24 | sing | 1.08Å | 1.08Å | |
C31 | H25 | sing | 1.08Å | 1.08Å | |
C32 | H26 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C11 | C10 | 60.0° | 60.0° |
C11 | C12 | C10 | 60.0° | 60.0° |
C12 | C11 | H3 | 120.0° | 117.5° |
C12 | C11 | H4 | 120.0° | 117.5° |
C11 | C12 | H11 | 120.0° | 117.5° |
C11 | C12 | H12 | 120.0° | 117.5° |
C11 | C10 | C12 | 60.0° | 60.0° |
C11 | C10 | N9 | 120.5° | 117.5° |
C11 | C10 | H2 | 115.5° | 117.5° |
C10 | C11 | H3 | 120.0° | 117.5° |
C10 | C11 | H4 | 120.0° | 117.5° |
C12 | C10 | N9 | 118.4° | 117.5° |
C12 | C10 | H2 | 115.5° | 117.5° |
C10 | C12 | H11 | 120.0° | 117.5° |
C10 | C12 | H12 | 120.0° | 117.5° |
C10 | N9 | C8 | 135.5° | 120.0° |
N9 | C10 | H2 | 115.6° | 115.5° |
C10 | N9 | H10 | 102.6° | 120.0° |
C18 | C17 | C16 | 120.3° | 120.1° |
C17 | C18 | C19 | 120.6° | 120.0° |
C17 | C18 | H5 | 119.7° | 120.0° |
C18 | C17 | H15 | 119.8° | 119.9° |
C17 | C16 | N15 | 119.2° | 120.0° |
C17 | C16 | C32 | 119.7° | 120.0° |
C16 | C17 | H15 | 119.8° | 120.0° |
N9 | C8 | C13 | 126.8° | 120.5° |
N9 | C8 | N7 | 118.1° | 120.5° |
C8 | N9 | H10 | 102.7° | 120.0° |
C8 | C13 | C14 | 119.9° | 119.3° |
C13 | C8 | N7 | 115.1° | 119.1° |
C8 | C13 | H13 | 120.0° | 120.4° |
C13 | C14 | N15 | 116.3° | 120.0° |
C13 | C14 | N33 | 124.0° | 120.0° |
C14 | C13 | H13 | 120.0° | 120.4° |
C18 | C19 | N20 | 120.1° | 120.0° |
C18 | C19 | C26 | 119.1° | 120.0° |
C19 | C18 | H5 | 119.7° | 120.0° |
C16 | N15 | C14 | 134.8° | 120.0° |
N15 | C16 | C32 | 121.0° | 120.0° |
C16 | N15 | H14 | 112.6° | 120.0° |
N15 | C14 | N33 | 119.5° | 120.0° |
C14 | N15 | H14 | 112.6° | 120.0° |
C8 | N7 | N5 | 124.9° | 132.1° |
C8 | N7 | C6 | 122.8° | 119.8° |
C16 | C32 | C26 | 120.9° | 120.0° |
C16 | C32 | H26 | 119.5° | 120.0° |
C14 | N33 | C6 | 115.7° | 121.0° |
N20 | C19 | C26 | 120.8° | 120.0° |
C19 | N20 | C24 | 115.2° | 111.0° |
C19 | N20 | C21 | 116.5° | 111.0° |
C19 | C26 | C32 | 119.3° | 119.9° |
C19 | C26 | N27 | 126.2° | 120.1° |
N20 | C24 | C25 | 116.1° | 109.5° |
C24 | N20 | C21 | 115.5° | 111.0° |
N20 | C24 | H19 | 107.8° | 109.5° |
N20 | C24 | H20 | 107.8° | 109.5° |
C25 | C24 | H19 | 107.8° | 109.5° |
C25 | C24 | H20 | 107.8° | 109.5° |
C24 | C25 | H21 | 109.5° | 109.4° |
C24 | C25 | H22 | 109.5° | 109.5° |
C24 | C25 | H23 | 109.4° | 109.5° |
N20 | C21 | C22 | 116.4° | 109.5° |
N20 | C21 | H6 | 107.7° | 109.5° |
N20 | C21 | H7 | 107.7° | 109.5° |
C21 | C22 | N23 | 111.0° | 109.5° |
C22 | C21 | H6 | 107.7° | 109.4° |
C22 | C21 | H7 | 107.7° | 109.5° |
C21 | C22 | H8 | 109.1° | 109.4° |
C21 | C22 | H9 | 109.1° | 109.4° |
N23 | C22 | H8 | 109.1° | 109.5° |
N23 | C22 | H9 | 109.1° | 109.5° |
C22 | N23 | H16 | 109.5° | 111.0° |
C22 | N23 | H17 | 109.5° | 111.0° |
N5 | N7 | C6 | 112.3° | 108.1° |
N7 | N5 | C4 | 103.9° | 109.6° |
N7 | C6 | N33 | 122.5° | 120.9° |
N7 | C6 | C3 | 105.4° | 106.7° |
C32 | C26 | N27 | 114.4° | 120.1° |
C26 | C32 | H26 | 119.6° | 120.0° |
N33 | C6 | C3 | 132.0° | 132.4° |
C26 | N27 | C28 | 128.6° | 127.0° |
C26 | N27 | C31 | 127.2° | 127.1° |
N5 | C4 | C3 | 112.9° | 108.7° |
N5 | C4 | H1 | 123.5° | 125.7° |
C6 | C3 | C4 | 105.4° | 106.9° |
C6 | C3 | C2 | 126.3° | 126.6° |
C28 | N27 | C31 | 104.2° | 105.8° |
N27 | C28 | N29 | 111.0° | 107.2° |
N27 | C28 | H24 | 124.5° | 126.4° |
N27 | C31 | N30 | 110.9° | 107.2° |
N27 | C31 | H25 | 124.6° | 126.4° |
C4 | C3 | C2 | 128.1° | 126.5° |
C3 | C4 | H1 | 123.5° | 125.6° |
C3 | C2 | N1 | 176.2° | 179.9° |
C28 | N29 | N30 | 107.1° | 109.9° |
N29 | C28 | H24 | 124.5° | 126.4° |
C31 | N30 | N29 | 106.9° | 109.9° |
N30 | C31 | H25 | 124.6° | 126.4° |
H3 | C11 | H4 | 109.5° | 115.6° |
H6 | C21 | H7 | 109.5° | 109.4° |
H8 | C22 | H9 | 109.5° | 109.5° |
H11 | C12 | H12 | 109.5° | 115.5° |
H16 | N23 | H17 | 109.5° | 111.0° |
H19 | C24 | H20 | 109.5° | 109.5° |
H21 | C25 | H22 | 109.5° | 109.5° |
H21 | C25 | H23 | 109.5° | 109.5° |
H22 | C25 | H23 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C11 | C10 | H3 | 109.5° | 107.5° |
C12 | C11 | C10 | H4 | 109.5° | 107.5° |
C11 | C12 | C10 | H11 | 109.5° | 107.5° |
C11 | C12 | C10 | H12 | 109.5° | 107.5° |
C12 | C11 | C10 | N9 | 107.3° | 107.6° |
C12 | C11 | C10 | H2 | 106.0° | 107.5° |
C12 | C11 | H3 | H4 | 144.7° | 145.7° |
C11 | C12 | H11 | H12 | 144.7° | 145.8° |
C11 | C10 | N9 | H2 | 146.7° | 145.6° |
C11 | C10 | N9 | C8 | 16.5° | 155.1° |
C10 | C11 | H3 | H4 | 144.7° | 145.7° |
C11 | C10 | N9 | H10 | 139.7° | 25.0° |
C12 | C10 | N9 | H2 | 143.3° | 145.7° |
C12 | C10 | N9 | C8 | 86.5° | 136.2° |
C12 | C10 | N9 | H10 | 150.3° | 43.6° |
C10 | C12 | H11 | H12 | 144.7° | 145.6° |
C10 | N9 | C8 | H10 | 123.2° | 179.9° |
C10 | N9 | C8 | C13 | 3.2° | 0.1° |
C10 | N9 | C8 | N7 | 179.8° | 180.0° |
N9 | C10 | C11 | H3 | 2.1° | 145.0° |
N9 | C10 | C11 | H4 | 143.2° | 0.1° |
N9 | C10 | C12 | H11 | 139.8° | 0.1° |
N9 | C10 | C12 | H12 | 1.2° | 145.0° |
C18 | C17 | C16 | H15 | 180.0° | 180.0° |
C17 | C18 | C19 | H5 | 180.0° | 179.7° |
C18 | C17 | C16 | N15 | 176.3° | 179.7° |
C18 | C17 | C16 | C32 | 0.4° | 0.0° |
C17 | C18 | C19 | N20 | 178.0° | 179.7° |
C17 | C18 | C19 | C26 | 0.4° | 0.3° |
C16 | C17 | C18 | C19 | 0.3° | 0.0° |
C17 | C16 | N15 | C32 | 175.9° | 179.7° |
C17 | C16 | N15 | C14 | 178.8° | 146.2° |
C17 | C16 | C32 | C26 | 0.5° | 0.2° |
C16 | C17 | C18 | H5 | 179.7° | 179.8° |
C17 | C16 | N15 | H14 | 1.2° | 33.7° |
C17 | C16 | C32 | H26 | 179.5° | 179.7° |
N9 | C8 | C13 | N7 | 177.1° | 179.9° |
N9 | C8 | C13 | C14 | 176.1° | 179.7° |
N9 | C8 | N7 | N5 | 3.3° | 0.1° |
N9 | C8 | N7 | C6 | 176.7° | 180.0° |
C8 | N9 | C10 | H2 | 130.2° | 9.5° |
N9 | C8 | C13 | H13 | 3.9° | 0.0° |
C8 | C13 | C14 | H13 | 180.0° | 179.6° |
C8 | C13 | C14 | N15 | 173.0° | 179.9° |
C8 | C13 | C14 | N33 | 1.1° | 0.6° |
C13 | C8 | N7 | N5 | 179.3° | 180.0° |
C13 | C8 | N7 | C6 | 0.6° | 0.1° |
C13 | C8 | N9 | H10 | 120.0° | 180.0° |
C13 | C14 | N15 | C16 | 173.6° | 175.4° |
C13 | C14 | N15 | N33 | 174.4° | 179.5° |
C14 | C13 | C8 | N7 | 0.9° | 0.4° |
C13 | C14 | N33 | C6 | 0.8° | 0.4° |
C13 | C14 | N15 | H14 | 6.4° | 4.7° |
C18 | C19 | N20 | C26 | 178.4° | 180.0° |
C18 | C19 | N20 | C24 | 54.7° | 63.9° |
C18 | C19 | N20 | C21 | 85.3° | 60.1° |
C18 | C19 | C26 | C32 | 0.5° | 0.5° |
C18 | C19 | C26 | N27 | 175.3° | 180.0° |
C19 | C18 | C17 | H15 | 179.7° | 180.0° |
C16 | N15 | C14 | H14 | 180.0° | 179.9° |
C16 | N15 | C14 | N33 | 0.7° | 5.2° |
N15 | C16 | C32 | C26 | 176.3° | 179.9° |
N15 | C16 | C17 | H15 | 3.7° | 0.3° |
N15 | C16 | C32 | H26 | 3.6° | 0.0° |
C14 | N15 | C16 | C32 | 2.9° | 34.1° |
N15 | C14 | N33 | C6 | 173.1° | 179.9° |
N15 | C14 | C13 | H13 | 7.0° | 0.3° |
C8 | N7 | N5 | C6 | 180.0° | 179.9° |
C8 | N7 | C6 | N33 | 0.4° | 0.1° |
C8 | N7 | N5 | C4 | 179.9° | 180.0° |
C8 | N7 | C6 | C3 | 179.9° | 179.9° |
N7 | C8 | N9 | H10 | 57.0° | 0.1° |
N7 | C8 | C13 | H13 | 179.0° | 179.9° |
C16 | C32 | C26 | C19 | 0.6° | 0.5° |
C16 | C32 | C26 | H26 | 180.0° | 179.9° |
C16 | C32 | C26 | N27 | 175.7° | 180.0° |
C32 | C16 | N15 | H14 | 177.1° | 146.0° |
C32 | C16 | C17 | H15 | 179.6° | 180.0° |
C14 | N33 | C6 | N7 | 0.5° | 0.1° |
C14 | N33 | C6 | C3 | 179.9° | 180.0° |
N33 | C14 | C13 | H13 | 178.9° | 179.8° |
N33 | C14 | N15 | H14 | 179.2° | 174.8° |
C19 | N20 | C24 | C21 | 140.4° | 124.0° |
C19 | N20 | C24 | C25 | 48.4° | 163.8° |
C19 | N20 | C21 | C22 | 48.3° | 75.2° |
N20 | C19 | C26 | C32 | 177.9° | 179.5° |
N20 | C19 | C26 | N27 | 6.3° | 0.0° |
N20 | C19 | C18 | H5 | 1.9° | 0.0° |
C19 | N20 | C21 | H6 | 169.3° | 44.8° |
C19 | N20 | C21 | H7 | 72.7° | 164.7° |
C19 | N20 | C24 | H19 | 72.6° | 43.8° |
C19 | N20 | C24 | H20 | 169.3° | 76.2° |
C26 | C19 | N20 | C24 | 126.9° | 116.1° |
C26 | C19 | N20 | C21 | 93.1° | 119.9° |
C19 | C26 | C32 | N27 | 176.3° | 179.5° |
C19 | C26 | N27 | C28 | 9.4° | 130.0° |
C19 | C26 | N27 | C31 | 173.3° | 50.3° |
C26 | C19 | C18 | H5 | 179.6° | 180.0° |
C19 | C26 | C32 | H26 | 179.4° | 179.5° |
N20 | C24 | C25 | H19 | 121.0° | 120.0° |
N20 | C24 | C25 | H20 | 121.0° | 120.0° |
C24 | N20 | C21 | C22 | 171.8° | 160.8° |
C24 | N20 | C21 | H6 | 50.8° | 79.2° |
C24 | N20 | C21 | H7 | 67.1° | 40.7° |
N20 | C24 | H19 | H20 | 117.0° | 120.0° |
N20 | C24 | C25 | H21 | 180.0° | 64.8° |
N20 | C24 | C25 | H22 | 60.0° | 175.2° |
N20 | C24 | C25 | H23 | 60.0° | 55.2° |
C25 | C24 | N20 | C21 | 171.2° | 72.2° |
C25 | C24 | H19 | H20 | 117.0° | 120.0° |
C24 | C25 | H21 | H22 | 120.0° | 120.0° |
C24 | C25 | H21 | H23 | 120.0° | 120.0° |
C24 | C25 | H22 | H23 | 120.0° | 120.0° |
N20 | C21 | C22 | H6 | 121.0° | 120.0° |
N20 | C21 | C22 | H7 | 121.0° | 120.0° |
N20 | C21 | C22 | N23 | 172.2° | 175.1° |
N20 | C21 | H6 | H7 | 116.8° | 120.0° |
N20 | C21 | C22 | H8 | 67.6° | 55.0° |
N20 | C21 | C22 | H9 | 52.0° | 64.9° |
C21 | N20 | C24 | H19 | 67.8° | 167.8° |
C21 | N20 | C24 | H20 | 50.3° | 47.8° |
C21 | C22 | N23 | H8 | 120.2° | 120.0° |
C21 | C22 | N23 | H9 | 120.2° | 119.9° |
C22 | C21 | H6 | H7 | 116.9° | 120.0° |
C21 | C22 | H8 | H9 | 119.3° | 119.9° |
C21 | C22 | N23 | H16 | 180.0° | 56.1° |
C21 | C22 | N23 | H17 | 60.0° | 180.0° |
N23 | C22 | C21 | H6 | 51.2° | 55.1° |
N23 | C22 | C21 | H7 | 66.8° | 64.9° |
N23 | C22 | H8 | H9 | 119.3° | 120.0° |
C22 | N23 | H16 | H17 | 120.0° | 123.9° |
N5 | N7 | C6 | N33 | 179.6° | 179.8° |
N5 | N7 | C6 | C3 | 0.1° | 0.2° |
N7 | N5 | C4 | C3 | 0.0° | 0.1° |
N7 | N5 | C4 | H1 | 179.9° | 179.9° |
N7 | C6 | N33 | C3 | 179.6° | 180.0° |
C6 | N7 | N5 | C4 | 0.1° | 0.0° |
N7 | C6 | C3 | C4 | 0.1° | 0.3° |
N7 | C6 | C3 | C2 | 175.5° | 180.0° |
C32 | C26 | N27 | C28 | 166.6° | 49.5° |
C32 | C26 | N27 | C31 | 10.7° | 130.1° |
N33 | C6 | C3 | C4 | 179.6° | 179.8° |
N33 | C6 | C3 | C2 | 4.8° | 0.0° |
C26 | N27 | C28 | C31 | 177.8° | 179.7° |
C26 | N27 | C28 | N29 | 177.8° | 180.0° |
C26 | N27 | C31 | N30 | 177.9° | 179.8° |
C26 | N27 | C28 | H24 | 2.2° | 0.0° |
C26 | N27 | C31 | H25 | 2.1° | 0.0° |
N27 | C26 | C32 | H26 | 4.3° | 0.1° |
N5 | C4 | C3 | C6 | 0.0° | 0.2° |
N5 | C4 | C3 | H1 | 180.0° | 180.0° |
N5 | C4 | C3 | C2 | 175.5° | 180.0° |
C6 | C3 | C4 | C2 | 175.5° | 179.8° |
C6 | C3 | C2 | N1 | 11.0° | 54.7° |
C6 | C3 | C4 | H1 | 180.0° | 179.8° |
N27 | C28 | N29 | H24 | 180.0° | 179.9° |
C28 | N27 | C31 | N30 | 0.1° | 0.5° |
N27 | C28 | N29 | N30 | 0.0° | 0.0° |
C28 | N27 | C31 | H25 | 179.9° | 179.7° |
C31 | N27 | C28 | N29 | 0.1° | 0.3° |
N27 | C31 | N30 | H25 | 180.0° | 179.8° |
N27 | C31 | N30 | N29 | 0.1° | 0.5° |
C31 | N27 | C28 | H24 | 180.0° | 179.7° |
C4 | C3 | C2 | N1 | 174.4° | 125.0° |
C2 | C3 | C4 | H1 | 4.5° | 0.0° |
C28 | N29 | N30 | C31 | 0.0° | 0.3° |
N30 | N29 | C28 | H24 | 180.0° | 180.0° |
N29 | N30 | C31 | H25 | 179.9° | 179.7° |
H2 | C10 | C11 | H3 | 144.6° | 0.0° |
H2 | C10 | C11 | H4 | 3.5° | 145.0° |
H2 | C10 | N9 | H10 | 7.0° | 170.6° |
H2 | C10 | C12 | H11 | 3.5° | 145.0° |
H2 | C10 | C12 | H12 | 144.6° | 0.1° |
H3 | C11 | C12 | H11 | 141.0° | 145.0° |
H3 | C11 | C12 | H12 | 0.1° | 0.1° |
H4 | C11 | C12 | H11 | 0.0° | 0.0° |
H4 | C11 | C12 | H12 | 141.1° | 145.1° |
H5 | C18 | C17 | H15 | 0.3° | 0.3° |
H6 | C21 | C22 | H8 | 171.4° | 65.0° |
H6 | C21 | C22 | H9 | 69.0° | 175.1° |
H7 | C21 | C22 | H8 | 53.4° | 175.1° |
H7 | C21 | C22 | H9 | 173.0° | 55.1° |
H8 | C22 | N23 | H16 | 59.7° | 63.9° |
H8 | C22 | N23 | H17 | 179.8° | 60.0° |
H9 | C22 | N23 | H16 | 59.8° | 176.0° |
H9 | C22 | N23 | H17 | 60.2° | 60.1° |
H19 | C24 | C25 | H21 | 59.0° | 55.2° |
H19 | C24 | C25 | H22 | 179.0° | 64.8° |
H19 | C24 | C25 | H23 | 61.0° | 175.2° |
H20 | C24 | C25 | H21 | 59.0° | 175.2° |
H20 | C24 | C25 | H22 | 61.0° | 55.2° |
H20 | C24 | C25 | H23 | 179.1° | 64.8° |
H21 | C25 | H22 | H23 | 120.0° | 120.0° |