8F9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | N10 | sing | 1.47Å | 1.47Å | |
C06 | C01 | doub | 1.38Å | 1.54Å | Aromatic |
C06 | C05 | sing | 1.39Å | 1.54Å | Aromatic |
C01 | C02 | sing | 1.39Å | 1.55Å | Aromatic |
N10 | C05 | sing | 1.41Å | 1.48Å | |
N10 | C09 | sing | 1.35Å | 1.45Å | |
C13 | C08 | sing | 1.53Å | 1.56Å | |
O12 | C09 | doub | 1.21Å | 1.18Å | |
C05 | C04 | doub | 1.39Å | 1.54Å | Aromatic |
C09 | C08 | sing | 1.51Å | 1.52Å | |
C02 | N15 | sing | 1.40Å | 1.46Å | |
C02 | C03 | doub | 1.39Å | 1.54Å | Aromatic |
C08 | N07 | sing | 1.47Å | 1.44Å | |
C04 | C03 | sing | 1.39Å | 1.54Å | Aromatic |
C04 | N07 | sing | 1.40Å | 1.47Å | |
N15 | C16 | sing | 1.47Å | 1.46Å | |
N07 | C14 | sing | 1.47Å | 1.48Å | |
C16 | C20 | sing | 1.53Å | 1.52Å | |
C16 | C19 | sing | 1.51Å | 1.52Å | |
C14 | C17 | sing | 1.53Å | 1.52Å | |
C14 | C18 | sing | 1.53Å | 1.53Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
C25 | C19 | doub | 1.38Å | 1.53Å | Aromatic |
C25 | C24 | sing | 1.38Å | 1.53Å | Aromatic |
C19 | C21 | sing | 1.38Å | 1.54Å | Aromatic |
C24 | C23 | doub | 1.38Å | 1.53Å | Aromatic |
C21 | C22 | doub | 1.38Å | 1.53Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.53Å | Aromatic |
C23 | C26 | sing | 1.51Å | 1.53Å | |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C13 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C20 | H6 | sing | 1.09Å | 1.10Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C21 | H9 | sing | 1.08Å | 1.08Å | |
C22 | H10 | sing | 1.08Å | 1.08Å | |
C24 | H11 | sing | 1.08Å | 1.08Å | |
C26 | H12 | sing | 1.09Å | 1.10Å | |
C26 | H13 | sing | 1.09Å | 1.10Å | |
C26 | H14 | sing | 1.09Å | 1.10Å | |
C01 | H15 | sing | 1.08Å | 1.08Å | |
C03 | H16 | sing | 1.08Å | 1.08Å | |
C06 | H17 | sing | 1.08Å | 1.08Å | |
C08 | H18 | sing | 1.09Å | 1.10Å | |
C11 | H19 | sing | 1.09Å | 1.10Å | |
C11 | H20 | sing | 1.09Å | 1.10Å | |
C11 | H21 | sing | 1.09Å | 1.10Å | |
C14 | H22 | sing | 1.09Å | 1.10Å | |
C16 | H23 | sing | 1.09Å | 1.10Å | |
C18 | H24 | sing | 1.09Å | 1.10Å | |
C18 | H25 | sing | 1.09Å | 1.10Å | |
C25 | H26 | sing | 1.08Å | 1.08Å | |
N15 | H27 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | N10 | C05 | 119.2° | 120.7° |
C11 | N10 | C09 | 121.6° | 120.7° |
N10 | C11 | H19 | 109.5° | 109.5° |
N10 | C11 | H20 | 109.5° | 109.5° |
N10 | C11 | H21 | 109.5° | 109.4° |
C01 | C06 | C05 | 120.6° | 120.0° |
C06 | C01 | C02 | 118.8° | 120.1° |
C06 | C01 | H15 | 120.6° | 119.9° |
C01 | C06 | H17 | 119.7° | 120.1° |
C06 | C05 | N10 | 121.4° | 120.4° |
C06 | C05 | C04 | 120.7° | 120.2° |
C05 | C06 | H17 | 119.7° | 120.0° |
C01 | C02 | N15 | 120.8° | 120.0° |
C01 | C02 | C03 | 120.1° | 120.1° |
C02 | C01 | H15 | 120.6° | 120.0° |
C05 | N10 | C09 | 119.1° | 118.6° |
N10 | C05 | C04 | 117.9° | 119.5° |
N10 | C09 | O12 | 121.6° | 120.3° |
N10 | C09 | C08 | 116.9° | 119.4° |
C13 | C08 | C09 | 107.6° | 109.4° |
C13 | C08 | N07 | 108.9° | 109.4° |
C08 | C13 | H1 | 109.5° | 109.5° |
C08 | C13 | H2 | 109.5° | 109.5° |
C08 | C13 | H3 | 109.5° | 109.5° |
C13 | C08 | H18 | 108.0° | 109.4° |
O12 | C09 | C08 | 121.5° | 120.3° |
C05 | C04 | C03 | 118.5° | 119.7° |
C05 | C04 | N07 | 117.1° | 120.2° |
C09 | C08 | N07 | 114.3° | 110.1° |
C09 | C08 | H18 | 108.4° | 109.2° |
N15 | C02 | C03 | 119.0° | 119.9° |
C02 | N15 | C16 | 117.6° | 120.0° |
C02 | N15 | H27 | 107.4° | 120.1° |
C02 | C03 | C04 | 121.2° | 119.9° |
C02 | C03 | H16 | 119.4° | 120.1° |
C08 | N07 | C04 | 114.0° | 112.0° |
C08 | N07 | C14 | 117.1° | 111.0° |
N07 | C08 | H18 | 109.5° | 109.4° |
C03 | C04 | N07 | 124.4° | 120.1° |
C04 | C03 | H16 | 119.4° | 120.1° |
C04 | N07 | C14 | 124.3° | 111.0° |
N15 | C16 | C20 | 107.5° | 109.5° |
N15 | C16 | C19 | 112.4° | 109.5° |
N15 | C16 | H23 | 110.3° | 109.4° |
C16 | N15 | H27 | 107.4° | 120.0° |
N07 | C14 | C17 | 129.5° | 117.5° |
N07 | C14 | C18 | 132.3° | 117.5° |
N07 | C14 | H22 | 109.2° | 115.5° |
C20 | C16 | C19 | 107.7° | 109.5° |
C16 | C20 | H6 | 109.5° | 109.4° |
C16 | C20 | H7 | 109.5° | 109.5° |
C16 | C20 | H8 | 109.4° | 109.5° |
C20 | C16 | H23 | 109.5° | 109.5° |
C16 | C19 | C25 | 119.8° | 120.0° |
C16 | C19 | C21 | 120.1° | 120.0° |
C19 | C16 | H23 | 109.4° | 109.4° |
C17 | C14 | C18 | 60.2° | 60.0° |
C14 | C17 | C18 | 60.1° | 60.0° |
C14 | C17 | H4 | 120.0° | 117.5° |
C14 | C17 | H5 | 120.0° | 117.5° |
C17 | C14 | H22 | 108.6° | 117.5° |
C14 | C18 | C17 | 59.7° | 60.0° |
C18 | C14 | H22 | 108.6° | 117.5° |
C14 | C18 | H24 | 120.0° | 117.5° |
C14 | C18 | H25 | 120.1° | 117.5° |
C18 | C17 | H4 | 120.0° | 117.5° |
C18 | C17 | H5 | 120.0° | 117.5° |
C17 | C18 | H24 | 120.0° | 117.5° |
C17 | C18 | H25 | 120.1° | 117.5° |
C19 | C25 | C24 | 119.4° | 120.0° |
C25 | C19 | C21 | 120.0° | 120.0° |
C19 | C25 | H26 | 120.3° | 120.0° |
C25 | C24 | C23 | 120.6° | 120.0° |
C25 | C24 | H11 | 119.7° | 120.0° |
C24 | C25 | H26 | 120.3° | 120.0° |
C19 | C21 | C22 | 120.5° | 120.0° |
C19 | C21 | H9 | 119.8° | 120.0° |
C24 | C23 | C22 | 120.1° | 120.0° |
C24 | C23 | C26 | 119.3° | 120.0° |
C23 | C24 | H11 | 119.7° | 120.0° |
C21 | C22 | C23 | 119.4° | 120.0° |
C22 | C21 | H9 | 119.8° | 120.0° |
C21 | C22 | H10 | 120.3° | 120.0° |
C22 | C23 | C26 | 120.6° | 120.0° |
C23 | C22 | H10 | 120.3° | 120.0° |
C23 | C26 | H12 | 109.5° | 109.5° |
C23 | C26 | H13 | 109.4° | 109.5° |
C23 | C26 | H14 | 109.5° | 109.4° |
H1 | C13 | H2 | 109.4° | 109.5° |
H1 | C13 | H3 | 109.5° | 109.5° |
H2 | C13 | H3 | 109.5° | 109.4° |
H4 | C17 | H5 | 109.5° | 115.6° |
H6 | C20 | H7 | 109.5° | 109.5° |
H6 | C20 | H8 | 109.5° | 109.4° |
H7 | C20 | H8 | 109.5° | 109.5° |
H12 | C26 | H13 | 109.5° | 109.5° |
H12 | C26 | H14 | 109.5° | 109.4° |
H13 | C26 | H14 | 109.5° | 109.5° |
H19 | C11 | H20 | 109.5° | 109.5° |
H19 | C11 | H21 | 109.5° | 109.5° |
H20 | C11 | H21 | 109.4° | 109.4° |
H24 | C18 | H25 | 109.5° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | N10 | C05 | C06 | 17.3° | 18.4° |
C11 | N10 | C05 | C09 | 176.5° | 180.0° |
C11 | N10 | C09 | O12 | 2.6° | 0.8° |
C11 | N10 | C05 | C04 | 160.0° | 162.1° |
C11 | N10 | C09 | C08 | 179.8° | 179.2° |
N10 | C11 | H19 | H20 | 120.0° | 120.1° |
N10 | C11 | H19 | H21 | 120.0° | 119.9° |
N10 | C11 | H20 | H21 | 120.0° | 119.9° |
C01 | C06 | C05 | H17 | 180.0° | 179.4° |
C06 | C01 | C02 | H15 | 180.0° | 179.7° |
C01 | C06 | C05 | N10 | 178.4° | 179.9° |
C01 | C06 | C05 | C04 | 1.2° | 0.4° |
C06 | C01 | C02 | N15 | 179.3° | 179.7° |
C06 | C01 | C02 | C03 | 1.3° | 0.3° |
C05 | C06 | C01 | C02 | 1.2° | 0.5° |
C06 | C05 | N10 | C04 | 177.3° | 179.5° |
C06 | C05 | N10 | C09 | 166.2° | 161.5° |
C06 | C05 | C04 | C03 | 1.3° | 0.1° |
C06 | C05 | C04 | N07 | 179.7° | 180.0° |
C05 | C06 | C01 | H15 | 178.8° | 179.7° |
C01 | C02 | N15 | C03 | 179.5° | 180.0° |
C01 | C02 | C03 | C04 | 1.4° | 0.0° |
C01 | C02 | N15 | C16 | 165.4° | 0.1° |
C01 | C02 | C03 | H16 | 178.6° | 179.9° |
C02 | C01 | C06 | H17 | 178.8° | 180.0° |
C01 | C02 | N15 | H27 | 73.4° | 180.0° |
C05 | N10 | C09 | O12 | 179.0° | 179.3° |
C05 | N10 | C09 | C08 | 3.8° | 0.8° |
N10 | C05 | C04 | C03 | 178.6° | 179.6° |
N10 | C05 | C04 | N07 | 2.4° | 0.5° |
N10 | C05 | C06 | H17 | 1.6° | 0.6° |
C05 | N10 | C11 | H19 | 180.0° | 90.0° |
C05 | N10 | C11 | H20 | 60.0° | 149.9° |
C05 | N10 | C11 | H21 | 60.0° | 30.0° |
N10 | C09 | C08 | C13 | 81.4° | 155.1° |
N10 | C09 | O12 | C08 | 177.1° | 180.0° |
C09 | N10 | C05 | C04 | 16.5° | 18.0° |
N10 | C09 | C08 | N07 | 39.6° | 34.9° |
N10 | C09 | C08 | H18 | 162.0° | 85.3° |
C09 | N10 | C11 | H19 | 3.6° | 90.0° |
C09 | N10 | C11 | H20 | 116.4° | 30.0° |
C09 | N10 | C11 | H21 | 123.6° | 150.0° |
C13 | C08 | C09 | O12 | 95.7° | 24.9° |
C13 | C08 | C09 | N07 | 121.0° | 120.2° |
C13 | C08 | C09 | H18 | 116.5° | 119.7° |
C13 | C08 | N07 | H18 | 117.9° | 119.8° |
C13 | C08 | N07 | C04 | 66.7° | 170.9° |
C13 | C08 | N07 | C14 | 90.3° | 46.2° |
C08 | C13 | H1 | H2 | 120.0° | 120.0° |
C08 | C13 | H1 | H3 | 120.0° | 120.0° |
C08 | C13 | H2 | H3 | 120.0° | 120.0° |
O12 | C09 | C08 | N07 | 143.2° | 145.1° |
O12 | C09 | C08 | H18 | 20.8° | 94.7° |
C05 | C04 | C03 | C02 | 1.4° | 0.1° |
C05 | C04 | N07 | C08 | 32.6° | 35.9° |
C05 | C04 | C03 | N07 | 178.9° | 179.9° |
C05 | C04 | N07 | C14 | 172.3° | 88.8° |
C05 | C04 | C03 | H16 | 178.6° | 180.0° |
C04 | C05 | C06 | H17 | 178.8° | 179.9° |
C09 | C08 | N07 | H18 | 121.9° | 120.0° |
C09 | C08 | N07 | C04 | 53.6° | 50.7° |
C09 | C08 | N07 | C14 | 149.4° | 74.0° |
C09 | C08 | C13 | H1 | 180.0° | 179.4° |
C09 | C08 | C13 | H2 | 60.0° | 59.3° |
C09 | C08 | C13 | H3 | 60.0° | 60.6° |
N15 | C02 | C03 | C04 | 179.1° | 180.0° |
C02 | N15 | C16 | H27 | 121.2° | 179.9° |
C02 | N15 | C16 | C20 | 177.4° | 85.0° |
C02 | N15 | C16 | C19 | 59.1° | 155.0° |
N15 | C02 | C01 | H15 | 0.7° | 0.0° |
N15 | C02 | C03 | H16 | 0.9° | 0.1° |
C02 | N15 | C16 | H23 | 63.3° | 35.1° |
C02 | C03 | C04 | H16 | 180.0° | 179.9° |
C02 | C03 | C04 | N07 | 179.7° | 179.8° |
C03 | C02 | N15 | C16 | 15.1° | 180.0° |
C03 | C02 | C01 | H15 | 178.8° | 179.9° |
C03 | C02 | N15 | H27 | 106.1° | 0.0° |
C08 | N07 | C04 | C03 | 146.3° | 144.2° |
C08 | N07 | C04 | C14 | 155.1° | 124.7° |
C08 | N07 | C14 | C17 | 116.2° | 178.7° |
C08 | N07 | C14 | C18 | 160.8° | 110.1° |
N07 | C08 | C13 | H1 | 55.7° | 60.0° |
N07 | C08 | C13 | H2 | 175.7° | 180.0° |
N07 | C08 | C13 | H3 | 64.3° | 60.0° |
C08 | N07 | C14 | H22 | 20.2° | 35.6° |
C03 | C04 | N07 | C14 | 8.8° | 91.1° |
C04 | N07 | C14 | C17 | 38.2° | 56.0° |
C04 | N07 | C14 | C18 | 44.8° | 124.7° |
N07 | C04 | C03 | H16 | 0.3° | 0.1° |
C04 | N07 | C08 | H18 | 175.5° | 69.3° |
C04 | N07 | C14 | H22 | 174.6° | 89.7° |
N15 | C16 | C20 | C19 | 121.3° | 120.0° |
N15 | C16 | C20 | H23 | 119.8° | 120.0° |
N15 | C16 | C19 | H23 | 122.9° | 119.9° |
N15 | C16 | C19 | C25 | 31.9° | 40.0° |
N15 | C16 | C19 | C21 | 147.5° | 140.0° |
N15 | C16 | C20 | H6 | 180.0° | 60.0° |
N15 | C16 | C20 | H7 | 60.0° | 60.0° |
N15 | C16 | C20 | H8 | 60.0° | 180.0° |
N07 | C14 | C17 | C18 | 122.2° | 107.5° |
N07 | C14 | C17 | H22 | 136.6° | 145.0° |
N07 | C14 | C18 | H22 | 140.7° | 145.0° |
N07 | C14 | C17 | H4 | 128.3° | 145.0° |
N07 | C14 | C17 | H5 | 12.7° | 0.0° |
C14 | N07 | C08 | H18 | 27.5° | 166.0° |
N07 | C14 | C18 | H24 | 8.6° | 145.0° |
N07 | C14 | C18 | H25 | 132.6° | 0.1° |
C20 | C16 | C19 | H23 | 118.9° | 120.0° |
C20 | C16 | C19 | C25 | 86.4° | 80.0° |
C20 | C16 | C19 | C21 | 94.2° | 100.0° |
C16 | C20 | H6 | H7 | 120.0° | 120.0° |
C16 | C20 | H6 | H8 | 120.0° | 120.0° |
C16 | C20 | H7 | H8 | 120.0° | 120.1° |
C20 | C16 | N15 | H27 | 61.4° | 95.0° |
C16 | C19 | C25 | C21 | 179.4° | 180.0° |
C16 | C19 | C25 | C24 | 179.5° | 179.5° |
C16 | C19 | C21 | C22 | 179.9° | 180.0° |
C19 | C16 | C20 | H6 | 58.7° | 180.0° |
C19 | C16 | C20 | H7 | 178.7° | 60.0° |
C19 | C16 | C20 | H8 | 61.3° | 60.0° |
C16 | C19 | C21 | H9 | 0.0° | 0.2° |
C16 | C19 | C25 | H26 | 0.5° | 0.0° |
C19 | C16 | N15 | H27 | 179.7° | 25.1° |
C17 | C14 | C18 | H22 | 101.3° | 107.5° |
C14 | C17 | C18 | H4 | 109.5° | 107.5° |
C14 | C17 | C18 | H5 | 109.5° | 107.5° |
C14 | C17 | H4 | H5 | 144.6° | 145.7° |
C17 | C14 | C18 | H24 | 109.4° | 107.5° |
C17 | C14 | C18 | H25 | 109.4° | 107.4° |
C14 | C18 | H24 | H25 | 144.9° | 145.7° |
C18 | C17 | H4 | H5 | 144.8° | 145.7° |
C17 | C18 | H24 | H25 | 144.9° | 145.7° |
C19 | C25 | C24 | H26 | 180.0° | 179.5° |
C19 | C25 | C24 | C23 | 1.2° | 0.8° |
C25 | C19 | C21 | C22 | 0.6° | 0.0° |
C25 | C19 | C21 | H9 | 179.4° | 179.8° |
C19 | C25 | C24 | H11 | 178.8° | 179.7° |
C25 | C19 | C16 | H23 | 154.8° | 160.0° |
C24 | C25 | C19 | C21 | 1.1° | 0.5° |
C25 | C24 | C23 | H11 | 180.0° | 179.5° |
C25 | C24 | C23 | C22 | 0.9° | 0.5° |
C25 | C24 | C23 | C26 | 179.9° | 180.0° |
C19 | C21 | C22 | H9 | 180.0° | 179.7° |
C19 | C21 | C22 | C23 | 0.3° | 0.3° |
C19 | C21 | C22 | H10 | 179.7° | 179.8° |
C21 | C19 | C16 | H23 | 24.7° | 20.1° |
C21 | C19 | C25 | H26 | 178.9° | 180.0° |
C24 | C23 | C22 | C21 | 0.4° | 0.1° |
C24 | C23 | C22 | C26 | 179.2° | 179.5° |
C24 | C23 | C22 | H10 | 179.6° | 180.0° |
C24 | C23 | C26 | H12 | 90.4° | 90.0° |
C24 | C23 | C26 | H13 | 149.6° | 150.0° |
C24 | C23 | C26 | H14 | 29.6° | 29.9° |
C23 | C24 | C25 | H26 | 178.8° | 179.7° |
C21 | C22 | C23 | H10 | 180.0° | 179.9° |
C21 | C22 | C23 | C26 | 179.6° | 179.4° |
C23 | C22 | C21 | H9 | 179.7° | 179.9° |
C22 | C23 | C24 | H11 | 179.1° | 180.0° |
C22 | C23 | C26 | H12 | 90.4° | 89.5° |
C22 | C23 | C26 | H13 | 29.6° | 30.5° |
C22 | C23 | C26 | H14 | 149.6° | 150.6° |
C26 | C23 | C22 | H10 | 0.4° | 0.5° |
C26 | C23 | C24 | H11 | 0.1° | 0.5° |
C23 | C26 | H12 | H13 | 120.0° | 120.1° |
C23 | C26 | H12 | H14 | 120.0° | 119.9° |
C23 | C26 | H13 | H14 | 120.0° | 120.0° |
H1 | C13 | H2 | H3 | 120.0° | 120.0° |
H1 | C13 | C08 | H18 | 63.2° | 59.8° |
H2 | C13 | C08 | H18 | 56.8° | 60.2° |
H3 | C13 | C08 | H18 | 176.8° | 179.8° |
H4 | C17 | C14 | H22 | 8.3° | 0.0° |
H4 | C17 | C18 | H24 | 141.1° | 0.0° |
H4 | C17 | C18 | H25 | 0.0° | 145.0° |
H5 | C17 | C14 | H22 | 149.3° | 145.0° |
H5 | C17 | C18 | H24 | 0.1° | 145.0° |
H5 | C17 | C18 | H25 | 141.1° | 0.0° |
H6 | C20 | H7 | H8 | 120.0° | 120.0° |
H6 | C20 | C16 | H23 | 60.2° | 60.0° |
H7 | C20 | C16 | H23 | 59.8° | 180.0° |
H8 | C20 | C16 | H23 | 179.8° | 60.0° |
H9 | C21 | C22 | H10 | 0.3° | 0.0° |
H11 | C24 | C25 | H26 | 1.2° | 0.2° |
H12 | C26 | H13 | H14 | 120.0° | 120.0° |
H15 | C01 | C06 | H17 | 1.1° | 0.3° |
H19 | C11 | H20 | H21 | 120.0° | 120.0° |
H22 | C14 | C18 | H24 | 149.3° | 0.0° |
H22 | C14 | C18 | H25 | 8.1° | 145.1° |
H23 | C16 | N15 | H27 | 57.9° | 145.0° |