C79
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F26 | C23 | sing | 1.40Å | 1.36Å | |
F25 | C23 | sing | 1.40Å | 1.37Å | |
C23 | F24 | sing | 1.40Å | 1.37Å | |
C23 | C22 | sing | 1.51Å | 1.53Å | |
C27 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
C28 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
N30 | C29 | sing | 1.35Å | 1.45Å | |
C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C18 | sing | 1.51Å | 1.52Å | |
C29 | O31 | doub | 1.21Å | 1.19Å | |
C29 | C18 | sing | 1.51Å | 1.52Å | |
C18 | S17 | sing | 1.81Å | 1.82Å | |
S17 | C16 | sing | 1.76Å | 1.82Å | |
N34 | C33 | trip | 1.14Å | 1.13Å | |
C33 | C32 | sing | 1.43Å | 1.53Å | |
C16 | C32 | doub | 1.41Å | 1.38Å | Aromatic |
C16 | N15 | sing | 1.32Å | 1.32Å | Aromatic |
C32 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
N15 | C07 | doub | 1.32Å | 1.32Å | Aromatic |
C10 | C11 | sing | 1.53Å | 1.45Å | |
C10 | C09 | sing | 1.53Å | 1.52Å | |
C11 | C12 | sing | 1.53Å | 1.45Å | |
C11 | N14 | sing | 1.47Å | 1.45Å | |
C03 | C02 | sing | 1.51Å | 1.54Å | |
C03 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C07 | C04 | sing | 1.41Å | 1.39Å | Aromatic |
C07 | N08 | sing | 1.38Å | 1.46Å | |
C02 | C01 | sing | 1.53Å | 1.53Å | |
C09 | N08 | sing | 1.47Å | 1.53Å | |
C04 | C05 | sing | 1.43Å | 1.53Å | |
N08 | C13 | sing | 1.47Å | 1.53Å | |
C05 | N06 | trip | 1.14Å | 1.13Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.09Å | 1.10Å | |
C02 | H5 | sing | 1.09Å | 1.10Å | |
C09 | H6 | sing | 1.09Å | 1.10Å | |
C09 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C20 | H16 | sing | 1.08Å | 1.08Å | |
C21 | H17 | sing | 1.08Å | 1.08Å | |
C27 | H18 | sing | 1.08Å | 1.08Å | |
C28 | H19 | sing | 1.08Å | 1.08Å | |
N14 | H20 | sing | 1.01Å | 1.00Å | |
N14 | H21 | sing | 1.01Å | 1.00Å | |
N30 | H23 | sing | 0.97Å | 1.00Å | |
N30 | H24 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F26 | C23 | F25 | 109.7° | 109.5° |
F26 | C23 | F24 | 109.8° | 109.5° |
F26 | C23 | C22 | 109.4° | 109.4° |
F25 | C23 | F24 | 109.8° | 109.5° |
F25 | C23 | C22 | 108.8° | 109.5° |
F24 | C23 | C22 | 109.4° | 109.5° |
C23 | C22 | C27 | 119.4° | 120.0° |
C23 | C22 | C21 | 120.1° | 120.0° |
C22 | C27 | C28 | 119.7° | 120.0° |
C27 | C22 | C21 | 120.6° | 120.0° |
C22 | C27 | H18 | 120.1° | 120.0° |
C27 | C28 | C19 | 119.7° | 120.0° |
C28 | C27 | H18 | 120.1° | 120.0° |
C27 | C28 | H19 | 120.1° | 120.0° |
C22 | C21 | C20 | 119.8° | 120.0° |
C22 | C21 | H17 | 120.1° | 120.0° |
C28 | C19 | C20 | 120.8° | 120.0° |
C28 | C19 | C18 | 118.9° | 120.0° |
C19 | C28 | H19 | 120.2° | 120.0° |
C21 | C20 | C19 | 119.4° | 120.0° |
C21 | C20 | H16 | 120.3° | 120.0° |
C20 | C21 | H17 | 120.1° | 120.0° |
N30 | C29 | O31 | 119.8° | 120.0° |
N30 | C29 | C18 | 120.6° | 120.0° |
C29 | N30 | H23 | 120.0° | 120.0° |
C29 | N30 | H24 | 120.0° | 120.0° |
C20 | C19 | C18 | 120.3° | 120.0° |
C19 | C20 | H16 | 120.3° | 119.9° |
C19 | C18 | C29 | 109.4° | 109.5° |
C19 | C18 | S17 | 110.9° | 109.5° |
C19 | C18 | H15 | 109.9° | 109.5° |
O31 | C29 | C18 | 119.6° | 120.0° |
C29 | C18 | S17 | 110.4° | 109.5° |
C29 | C18 | H15 | 109.8° | 109.4° |
C18 | S17 | C16 | 105.1° | 100.0° |
S17 | C18 | H15 | 106.5° | 109.5° |
S17 | C16 | C32 | 121.1° | 119.6° |
S17 | C16 | N15 | 117.3° | 119.6° |
N34 | C33 | C32 | 179.7° | 179.9° |
C33 | C32 | C16 | 120.8° | 120.4° |
C33 | C32 | C03 | 121.4° | 120.4° |
C32 | C16 | N15 | 121.7° | 120.7° |
C16 | C32 | C03 | 117.8° | 119.1° |
C16 | N15 | C07 | 121.8° | 121.9° |
C32 | C03 | C02 | 119.7° | 120.9° |
C32 | C03 | C04 | 119.7° | 118.3° |
N15 | C07 | C04 | 120.6° | 120.8° |
N15 | C07 | N08 | 116.5° | 119.6° |
C11 | C10 | C09 | 112.8° | 109.3° |
C10 | C11 | C12 | 112.7° | 109.1° |
C10 | C11 | N14 | 108.7° | 109.5° |
C11 | C10 | H8 | 108.7° | 109.5° |
C11 | C10 | H9 | 108.7° | 109.5° |
C10 | C11 | H10 | 108.8° | 109.6° |
C10 | C09 | N08 | 113.2° | 109.5° |
C10 | C09 | H6 | 108.5° | 109.4° |
C10 | C09 | H7 | 108.5° | 109.4° |
C09 | C10 | H8 | 108.6° | 109.5° |
C09 | C10 | H9 | 108.6° | 109.5° |
C12 | C11 | N14 | 109.1° | 109.5° |
C11 | C12 | C13 | 113.9° | 109.3° |
C12 | C11 | H10 | 108.7° | 109.5° |
C11 | C12 | H11 | 108.3° | 109.5° |
C11 | C12 | H12 | 108.3° | 109.5° |
N14 | C11 | H10 | 108.7° | 109.6° |
C11 | N14 | H20 | 109.5° | 111.0° |
C11 | N14 | H21 | 109.5° | 111.0° |
C02 | C03 | C04 | 120.6° | 120.8° |
C03 | C02 | C01 | 113.8° | 109.5° |
C03 | C02 | H4 | 108.3° | 109.5° |
C03 | C02 | H5 | 108.4° | 109.5° |
C03 | C04 | C07 | 118.4° | 119.1° |
C03 | C04 | C05 | 119.7° | 120.4° |
C12 | C13 | N08 | 113.9° | 109.5° |
C13 | C12 | H11 | 108.4° | 109.5° |
C13 | C12 | H12 | 108.3° | 109.5° |
C12 | C13 | H13 | 108.4° | 109.5° |
C12 | C13 | H14 | 108.4° | 109.4° |
C04 | C07 | N08 | 123.0° | 119.6° |
C07 | C04 | C05 | 121.9° | 120.5° |
C07 | N08 | C09 | 118.6° | 111.0° |
C07 | N08 | C13 | 122.3° | 111.0° |
C02 | C01 | H1 | 109.5° | 109.4° |
C02 | C01 | H2 | 109.5° | 109.5° |
C02 | C01 | H3 | 109.4° | 109.5° |
C01 | C02 | H4 | 108.4° | 109.5° |
C01 | C02 | H5 | 108.4° | 109.4° |
C09 | N08 | C13 | 107.4° | 111.2° |
N08 | C09 | H6 | 108.6° | 109.5° |
N08 | C09 | H7 | 108.6° | 109.5° |
C04 | C05 | N06 | 179.5° | 180.0° |
N08 | C13 | H13 | 108.4° | 109.5° |
N08 | C13 | H14 | 108.3° | 109.5° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.4° | 109.5° |
H2 | C01 | H3 | 109.5° | 109.5° |
H4 | C02 | H5 | 109.5° | 109.4° |
H6 | C09 | H7 | 109.4° | 109.5° |
H8 | C10 | H9 | 109.4° | 109.5° |
H11 | C12 | H12 | 109.5° | 109.6° |
H13 | C13 | H14 | 109.5° | 109.4° |
H20 | N14 | H21 | 109.4° | 111.0° |
H23 | N30 | H24 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F26 | C23 | F25 | F24 | 120.7° | 120.0° |
F26 | C23 | F25 | C22 | 119.6° | 119.9° |
F26 | C23 | F24 | C22 | 120.0° | 120.0° |
F26 | C23 | C22 | C27 | 43.7° | 150.0° |
F26 | C23 | C22 | C21 | 136.7° | 30.0° |
F25 | C23 | F24 | C22 | 119.3° | 120.0° |
F25 | C23 | C22 | C27 | 76.1° | 30.1° |
F25 | C23 | C22 | C21 | 103.5° | 150.0° |
F24 | C23 | C22 | C27 | 164.0° | 90.0° |
F24 | C23 | C22 | C21 | 16.4° | 90.0° |
C23 | C22 | C27 | C21 | 179.6° | 179.9° |
C23 | C22 | C27 | C28 | 179.8° | 179.8° |
C23 | C22 | C21 | C20 | 179.8° | 180.0° |
C23 | C22 | C21 | H17 | 0.2° | 0.1° |
C23 | C22 | C27 | H18 | 0.2° | 0.1° |
C22 | C27 | C28 | H18 | 180.0° | 179.9° |
C22 | C27 | C28 | C19 | 0.3° | 0.5° |
C27 | C22 | C21 | C20 | 0.2° | 0.1° |
C27 | C22 | C21 | H17 | 179.8° | 180.0° |
C22 | C27 | C28 | H19 | 179.7° | 180.0° |
C28 | C27 | C22 | C21 | 0.2° | 0.1° |
C27 | C28 | C19 | H19 | 180.0° | 179.6° |
C27 | C28 | C19 | C20 | 0.8° | 0.5° |
C27 | C28 | C19 | C18 | 179.6° | 179.8° |
C22 | C21 | C20 | H17 | 180.0° | 179.9° |
C22 | C21 | C20 | C19 | 0.3° | 0.0° |
C22 | C21 | C20 | H16 | 179.7° | 180.0° |
C21 | C22 | C27 | H18 | 179.8° | 180.0° |
C28 | C19 | C20 | C21 | 0.8° | 0.3° |
C28 | C19 | C20 | C18 | 178.8° | 179.7° |
C28 | C19 | C18 | C29 | 39.4° | 58.2° |
C28 | C19 | C18 | S17 | 82.5° | 61.8° |
C28 | C19 | C18 | H15 | 160.0° | 178.2° |
C28 | C19 | C20 | H16 | 179.3° | 179.7° |
C19 | C28 | C27 | H18 | 179.7° | 179.7° |
C21 | C20 | C19 | H16 | 180.0° | 180.0° |
C21 | C20 | C19 | C18 | 179.5° | 180.0° |
N30 | C29 | C18 | C19 | 106.7° | 90.0° |
N30 | C29 | O31 | C18 | 179.4° | 180.0° |
N30 | C29 | C18 | S17 | 15.6° | 30.0° |
N30 | C29 | C18 | H15 | 132.7° | 150.0° |
C29 | N30 | H23 | H24 | 180.0° | 179.9° |
C20 | C19 | C18 | C29 | 139.4° | 121.5° |
C20 | C19 | C18 | S17 | 98.7° | 118.5° |
C20 | C19 | C18 | H15 | 18.8° | 1.6° |
C19 | C20 | C21 | H17 | 179.7° | 179.9° |
C20 | C19 | C28 | H19 | 179.2° | 179.9° |
C19 | C18 | C29 | O31 | 72.7° | 89.9° |
C19 | C18 | C29 | S17 | 122.3° | 120.0° |
C19 | C18 | C29 | H15 | 120.6° | 120.0° |
C19 | C18 | S17 | H15 | 119.5° | 120.0° |
C19 | C18 | S17 | C16 | 171.4° | 171.4° |
C18 | C19 | C20 | H16 | 0.5° | 0.0° |
C18 | C19 | C28 | H19 | 0.4° | 0.2° |
O31 | C29 | C18 | S17 | 165.0° | 150.1° |
O31 | C29 | C18 | H15 | 47.9° | 30.1° |
O31 | C29 | N30 | H23 | 0.0° | 5.1° |
O31 | C29 | N30 | H24 | 180.0° | 175.0° |
C29 | C18 | S17 | H15 | 119.1° | 120.0° |
C29 | C18 | S17 | C16 | 67.2° | 68.6° |
C18 | C29 | N30 | H23 | 179.3° | 175.0° |
C18 | C29 | N30 | H24 | 0.7° | 5.0° |
C18 | S17 | C16 | C32 | 177.8° | 174.9° |
C18 | S17 | C16 | N15 | 2.4° | 5.1° |
S17 | C16 | C32 | C33 | 0.1° | 0.0° |
S17 | C16 | C32 | N15 | 179.7° | 180.0° |
S17 | C16 | C32 | C03 | 179.7° | 180.0° |
S17 | C16 | N15 | C07 | 179.9° | 179.8° |
C16 | S17 | C18 | H15 | 51.9° | 51.4° |
N34 | C33 | C32 | C16 | 0.0° | 88.2° |
N34 | C33 | C32 | C03 | 179.8° | 91.9° |
C33 | C32 | C16 | C03 | 179.8° | 179.9° |
C33 | C32 | C16 | N15 | 179.9° | 180.0° |
C33 | C32 | C03 | C02 | 0.4° | 0.0° |
C33 | C32 | C03 | C04 | 179.9° | 179.7° |
C32 | C16 | N15 | C07 | 0.1° | 0.2° |
C16 | C32 | C03 | C02 | 179.8° | 180.0° |
C16 | C32 | C03 | C04 | 0.3° | 0.2° |
N15 | C16 | C32 | C03 | 0.1° | 0.0° |
C16 | N15 | C07 | C04 | 0.1° | 0.2° |
C16 | N15 | C07 | N08 | 179.8° | 179.8° |
C32 | C03 | C02 | C04 | 179.5° | 179.8° |
C32 | C03 | C04 | C07 | 0.3° | 0.2° |
C32 | C03 | C02 | C01 | 106.2° | 90.2° |
C32 | C03 | C04 | C05 | 179.9° | 179.8° |
C32 | C03 | C02 | H4 | 14.4° | 149.7° |
C32 | C03 | C02 | H5 | 133.1° | 29.8° |
N15 | C07 | C04 | C03 | 0.1° | 0.0° |
N15 | C07 | C04 | N08 | 179.9° | 180.0° |
N15 | C07 | N08 | C09 | 6.3° | 55.2° |
N15 | C07 | C04 | C05 | 179.9° | 179.9° |
N15 | C07 | N08 | C13 | 132.1° | 69.0° |
C11 | C10 | C09 | H8 | 120.5° | 119.9° |
C11 | C10 | C09 | H9 | 120.5° | 120.0° |
C10 | C11 | C12 | N14 | 120.9° | 119.9° |
C10 | C11 | C12 | H10 | 120.7° | 119.9° |
C10 | C11 | N14 | H10 | 118.3° | 120.2° |
C10 | C11 | C12 | C13 | 50.7° | 57.7° |
C11 | C10 | C09 | N08 | 55.8° | 59.2° |
C11 | C10 | C09 | H6 | 64.8° | 179.2° |
C11 | C10 | C09 | H7 | 176.3° | 60.8° |
C11 | C10 | H8 | H9 | 118.5° | 120.1° |
C10 | C11 | C12 | H11 | 70.0° | 177.6° |
C10 | C11 | C12 | H12 | 171.3° | 62.3° |
C10 | C11 | N14 | H20 | 180.0° | 180.0° |
C10 | C11 | N14 | H21 | 60.0° | 56.1° |
C09 | C10 | C11 | C12 | 52.8° | 57.7° |
C09 | C10 | C11 | N14 | 68.3° | 177.5° |
C10 | C09 | N08 | C07 | 91.3° | 174.2° |
C10 | C09 | N08 | H6 | 120.6° | 120.0° |
C10 | C09 | N08 | H7 | 120.5° | 120.0° |
C10 | C09 | N08 | C13 | 52.7° | 61.8° |
C10 | C09 | H6 | H7 | 118.3° | 119.9° |
C09 | C10 | H8 | H9 | 118.5° | 120.1° |
C09 | C10 | C11 | H10 | 173.5° | 62.2° |
C12 | C11 | N14 | H10 | 118.4° | 120.1° |
C11 | C12 | C13 | H11 | 120.7° | 119.9° |
C11 | C12 | C13 | H12 | 120.6° | 119.9° |
C11 | C12 | C13 | N08 | 51.1° | 59.2° |
C12 | C11 | C10 | H8 | 173.3° | 177.6° |
C12 | C11 | C10 | H9 | 67.7° | 62.3° |
C11 | C12 | H11 | H12 | 118.0° | 120.1° |
C11 | C12 | C13 | H13 | 171.7° | 60.9° |
C11 | C12 | C13 | H14 | 69.6° | 179.2° |
C12 | C11 | N14 | H20 | 56.7° | 60.4° |
C12 | C11 | N14 | H21 | 176.7° | 175.7° |
N14 | C11 | C12 | C13 | 70.2° | 177.6° |
N14 | C11 | C10 | H8 | 52.2° | 62.5° |
N14 | C11 | C10 | H9 | 171.2° | 57.5° |
N14 | C11 | C12 | H11 | 169.1° | 62.5° |
N14 | C11 | C12 | H12 | 50.4° | 57.6° |
C11 | N14 | H20 | H21 | 120.0° | 123.9° |
C02 | C03 | C04 | C07 | 179.8° | 180.0° |
C03 | C02 | C01 | H4 | 120.6° | 120.1° |
C03 | C02 | C01 | H5 | 120.7° | 120.0° |
C02 | C03 | C04 | C05 | 0.4° | 0.0° |
C03 | C02 | C01 | H1 | 180.0° | 60.0° |
C03 | C02 | C01 | H2 | 60.0° | 59.9° |
C03 | C02 | C01 | H3 | 60.0° | 180.0° |
C03 | C02 | H4 | H5 | 118.0° | 120.0° |
C03 | C04 | C07 | C05 | 179.8° | 180.0° |
C03 | C04 | C07 | N08 | 180.0° | 180.0° |
C04 | C03 | C02 | C01 | 74.3° | 90.0° |
C03 | C04 | C05 | N06 | 0.5° | 134.8° |
C04 | C03 | C02 | H4 | 165.1° | 30.1° |
C04 | C03 | C02 | H5 | 46.4° | 150.0° |
C12 | C13 | N08 | C07 | 91.9° | 174.1° |
C12 | C13 | N08 | C09 | 50.4° | 61.8° |
C12 | C13 | N08 | H13 | 120.7° | 120.0° |
C12 | C13 | N08 | H14 | 120.6° | 120.0° |
C13 | C12 | C11 | H10 | 171.4° | 62.2° |
C13 | C12 | H11 | H12 | 118.0° | 120.2° |
C12 | C13 | H13 | H14 | 118.0° | 119.9° |
C04 | C07 | N08 | C09 | 173.8° | 124.8° |
C04 | C07 | N08 | C13 | 47.8° | 111.0° |
C07 | C04 | C05 | N06 | 179.7° | 45.1° |
C07 | N08 | C09 | C13 | 144.0° | 124.0° |
N08 | C07 | C04 | C05 | 0.3° | 0.0° |
C07 | N08 | C09 | H6 | 148.2° | 54.2° |
C07 | N08 | C09 | H7 | 29.3° | 65.9° |
C07 | N08 | C13 | H13 | 28.7° | 65.8° |
C07 | N08 | C13 | H14 | 147.4° | 54.2° |
C02 | C01 | H1 | H2 | 120.0° | 120.0° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | C02 | H4 | H5 | 118.0° | 120.0° |
N08 | C09 | H6 | H7 | 118.3° | 120.1° |
N08 | C09 | C10 | H8 | 176.3° | 179.1° |
N08 | C09 | C10 | H9 | 64.8° | 60.8° |
C09 | N08 | C13 | H13 | 171.1° | 58.2° |
C09 | N08 | C13 | H14 | 70.2° | 178.2° |
C13 | N08 | C09 | H6 | 67.8° | 178.2° |
C13 | N08 | C09 | H7 | 173.3° | 58.2° |
N08 | C13 | C12 | H11 | 69.6° | 179.1° |
N08 | C13 | C12 | H12 | 171.7° | 60.7° |
N08 | C13 | H13 | H14 | 118.0° | 120.0° |
H1 | C01 | H2 | H3 | 120.0° | 120.1° |
H1 | C01 | C02 | H4 | 59.4° | 60.0° |
H1 | C01 | C02 | H5 | 59.4° | 180.0° |
H2 | C01 | C02 | H4 | 179.4° | 180.0° |
H2 | C01 | C02 | H5 | 60.7° | 60.1° |
H3 | C01 | C02 | H4 | 60.6° | 60.0° |
H3 | C01 | C02 | H5 | 179.3° | 60.0° |
H6 | C09 | C10 | H8 | 55.7° | 60.9° |
H6 | C09 | C10 | H9 | 174.7° | 59.2° |
H7 | C09 | C10 | H8 | 63.2° | 59.1° |
H7 | C09 | C10 | H9 | 55.8° | 179.2° |
H8 | C10 | C11 | H10 | 66.0° | 57.7° |
H9 | C10 | C11 | H10 | 53.0° | 177.8° |
H10 | C11 | C12 | H11 | 50.7° | 57.7° |
H10 | C11 | C12 | H12 | 68.0° | 177.8° |
H10 | C11 | N14 | H20 | 61.7° | 59.8° |
H10 | C11 | N14 | H21 | 58.2° | 64.2° |
H11 | C12 | C13 | H13 | 51.1° | 59.0° |
H11 | C12 | C13 | H14 | 169.8° | 60.9° |
H12 | C12 | C13 | H13 | 67.6° | 179.2° |
H12 | C12 | C13 | H14 | 51.1° | 59.3° |
H16 | C20 | C21 | H17 | 0.3° | 0.1° |
H18 | C27 | C28 | H19 | 0.3° | 0.1° |