9Y2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C04 | C02 | sing | 1.53Å | 1.53Å | |
C01 | C02 | sing | 1.53Å | 1.52Å | |
C02 | C03 | sing | 1.53Å | 1.51Å | |
C02 | C05 | sing | 1.53Å | 1.54Å | |
C05 | C06 | sing | 1.51Å | 1.53Å | |
N08 | C06 | sing | 1.35Å | 1.40Å | |
N08 | C09 | sing | 1.40Å | 1.42Å | |
C06 | O07 | doub | 1.21Å | 1.22Å | |
F11 | C10 | sing | 1.35Å | 1.35Å | |
C09 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
C09 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
F16 | C15 | sing | 1.35Å | 1.32Å | |
C10 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
C14 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
C13 | C17 | sing | 1.48Å | 1.50Å | |
C17 | O18 | doub | 1.22Å | 1.23Å | |
C17 | N19 | sing | 1.35Å | 1.40Å | |
N19 | C20 | sing | 1.39Å | 1.39Å | |
C20 | N21 | doub | 1.30Å | 1.32Å | Aromatic |
C20 | S24 | sing | 1.71Å | 1.72Å | Aromatic |
N21 | C22 | sing | 1.32Å | 1.34Å | Aromatic |
S24 | C23 | sing | 1.76Å | 1.73Å | Aromatic |
C22 | C23 | doub | 1.33Å | 1.38Å | Aromatic |
C22 | H1 | sing | 1.08Å | 1.08Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C03 | H5 | sing | 1.09Å | 1.10Å | |
C03 | H6 | sing | 1.09Å | 1.10Å | |
C03 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.09Å | 1.10Å | |
C04 | H9 | sing | 1.09Å | 1.10Å | |
C04 | H10 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C05 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C23 | H15 | sing | 1.08Å | 1.08Å | |
N08 | H16 | sing | 0.97Å | 1.00Å | |
N19 | H17 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C04 | C02 | C01 | 108.0° | 109.5° |
C04 | C02 | C03 | 109.6° | 109.5° |
C04 | C02 | C05 | 110.5° | 109.4° |
C02 | C04 | H8 | 109.5° | 109.5° |
C02 | C04 | H9 | 109.5° | 109.5° |
C02 | C04 | H10 | 109.5° | 109.5° |
C01 | C02 | C03 | 106.2° | 109.5° |
C01 | C02 | C05 | 113.2° | 109.5° |
C02 | C01 | H2 | 109.5° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.5° |
C02 | C01 | H4 | 109.5° | 109.5° |
C03 | C02 | C05 | 109.2° | 109.4° |
C02 | C03 | H5 | 109.5° | 109.4° |
C02 | C03 | H6 | 109.4° | 109.4° |
C02 | C03 | H7 | 109.5° | 109.5° |
C02 | C05 | C06 | 112.2° | 109.4° |
C02 | C05 | H11 | 108.8° | 109.5° |
C02 | C05 | H12 | 108.8° | 109.4° |
C05 | C06 | N08 | 116.4° | 120.0° |
C05 | C06 | O07 | 125.0° | 120.0° |
C06 | C05 | H11 | 108.8° | 109.5° |
C06 | C05 | H12 | 108.8° | 109.5° |
C06 | N08 | C09 | 127.2° | 120.0° |
N08 | C06 | O07 | 118.5° | 120.0° |
C06 | N08 | H16 | 116.4° | 120.0° |
N08 | C09 | C10 | 119.1° | 119.9° |
N08 | C09 | C15 | 120.4° | 120.0° |
C09 | N08 | H16 | 116.4° | 120.0° |
F11 | C10 | C09 | 119.8° | 120.0° |
F11 | C10 | C12 | 120.2° | 119.9° |
C10 | C09 | C15 | 120.1° | 120.1° |
C09 | C10 | C12 | 119.9° | 120.1° |
C09 | C15 | F16 | 119.3° | 119.9° |
C09 | C15 | C14 | 121.3° | 120.1° |
F16 | C15 | C14 | 119.4° | 120.0° |
C10 | C12 | C13 | 118.2° | 119.9° |
C10 | C12 | H13 | 120.9° | 120.1° |
C15 | C14 | C13 | 118.2° | 119.9° |
C15 | C14 | H14 | 120.9° | 120.1° |
C12 | C13 | C14 | 122.1° | 119.9° |
C12 | C13 | C17 | 119.6° | 120.1° |
C13 | C12 | H13 | 120.9° | 120.0° |
C14 | C13 | C17 | 118.0° | 120.0° |
C13 | C14 | H14 | 120.9° | 120.1° |
C13 | C17 | O18 | 118.8° | 120.0° |
C13 | C17 | N19 | 116.9° | 120.1° |
O18 | C17 | N19 | 124.0° | 120.0° |
C17 | N19 | C20 | 120.3° | 120.0° |
C17 | N19 | H17 | 119.8° | 120.0° |
N19 | C20 | N21 | 124.1° | 124.9° |
N19 | C20 | S24 | 125.5° | 125.0° |
C20 | N19 | H17 | 119.9° | 120.0° |
N21 | C20 | S24 | 110.3° | 110.1° |
C20 | N21 | C22 | 114.7° | 116.9° |
C20 | S24 | C23 | 92.0° | 90.3° |
N21 | C22 | C23 | 115.4° | 114.5° |
N21 | C22 | H1 | 122.3° | 122.8° |
S24 | C23 | C22 | 107.6° | 108.1° |
S24 | C23 | H15 | 126.2° | 126.0° |
C23 | C22 | H1 | 122.3° | 122.7° |
C22 | C23 | H15 | 126.2° | 125.9° |
H2 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H4 | 109.5° | 109.5° |
H3 | C01 | H4 | 109.5° | 109.4° |
H5 | C03 | H6 | 109.5° | 109.5° |
H5 | C03 | H7 | 109.4° | 109.5° |
H6 | C03 | H7 | 109.5° | 109.5° |
H8 | C04 | H9 | 109.4° | 109.5° |
H8 | C04 | H10 | 109.5° | 109.5° |
H9 | C04 | H10 | 109.5° | 109.4° |
H11 | C05 | H12 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C04 | C02 | C01 | C03 | 117.5° | 120.0° |
C04 | C02 | C01 | C05 | 122.7° | 120.0° |
C04 | C02 | C03 | C05 | 121.2° | 119.9° |
C04 | C02 | C05 | C06 | 175.5° | 180.0° |
C04 | C02 | C01 | H2 | 180.0° | 179.9° |
C04 | C02 | C01 | H3 | 60.0° | 59.9° |
C04 | C02 | C01 | H4 | 60.0° | 60.0° |
C04 | C02 | C03 | H5 | 180.0° | 60.0° |
C04 | C02 | C03 | H6 | 60.0° | 60.0° |
C04 | C02 | C03 | H7 | 60.0° | 180.0° |
C02 | C04 | H8 | H9 | 120.0° | 120.1° |
C02 | C04 | H8 | H10 | 120.0° | 120.0° |
C02 | C04 | H9 | H10 | 120.0° | 119.9° |
C04 | C02 | C05 | H11 | 55.1° | 60.0° |
C04 | C02 | C05 | H12 | 64.0° | 60.0° |
C01 | C02 | C03 | C05 | 122.4° | 120.0° |
C01 | C02 | C05 | C06 | 63.2° | 60.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H4 | 120.0° | 120.0° |
C02 | C01 | H3 | H4 | 120.0° | 120.0° |
C01 | C02 | C03 | H5 | 63.6° | 60.0° |
C01 | C02 | C03 | H6 | 56.4° | 180.0° |
C01 | C02 | C03 | H7 | 176.4° | 60.0° |
C01 | C02 | C04 | H8 | 180.0° | 59.9° |
C01 | C02 | C04 | H9 | 60.0° | 180.0° |
C01 | C02 | C04 | H10 | 60.0° | 60.1° |
C01 | C02 | C05 | H11 | 176.4° | 180.0° |
C01 | C02 | C05 | H12 | 57.2° | 60.0° |
C03 | C02 | C05 | C06 | 54.9° | 60.1° |
C03 | C02 | C01 | H2 | 62.5° | 60.0° |
C03 | C02 | C01 | H3 | 177.5° | 180.0° |
C03 | C02 | C01 | H4 | 57.5° | 60.0° |
C02 | C03 | H5 | H6 | 120.0° | 119.9° |
C02 | C03 | H5 | H7 | 120.0° | 120.0° |
C02 | C03 | H6 | H7 | 120.0° | 120.0° |
C03 | C02 | C04 | H8 | 64.7° | 180.0° |
C03 | C02 | C04 | H9 | 55.2° | 59.9° |
C03 | C02 | C04 | H10 | 175.3° | 60.0° |
C03 | C02 | C05 | H11 | 65.6° | 60.0° |
C03 | C02 | C05 | H12 | 175.3° | 180.0° |
C02 | C05 | C06 | H11 | 120.4° | 120.0° |
C02 | C05 | C06 | H12 | 120.4° | 119.9° |
C02 | C05 | C06 | N08 | 90.6° | 180.0° |
C02 | C05 | C06 | O07 | 93.0° | 0.1° |
C05 | C02 | C01 | H2 | 57.3° | 60.0° |
C05 | C02 | C01 | H3 | 62.7° | 60.0° |
C05 | C02 | C01 | H4 | 177.4° | 180.0° |
C05 | C02 | C03 | H5 | 58.8° | 179.9° |
C05 | C02 | C03 | H6 | 178.8° | 60.0° |
C05 | C02 | C03 | H7 | 61.2° | 60.0° |
C05 | C02 | C04 | H8 | 55.7° | 60.1° |
C05 | C02 | C04 | H9 | 175.7° | 60.0° |
C05 | C02 | C04 | H10 | 64.3° | 179.9° |
C02 | C05 | H11 | H12 | 118.7° | 120.0° |
C05 | C06 | N08 | O07 | 176.7° | 179.9° |
C05 | C06 | N08 | C09 | 175.6° | 175.2° |
C06 | C05 | H11 | H12 | 118.8° | 120.1° |
C05 | C06 | N08 | H16 | 4.4° | 4.7° |
C06 | N08 | C09 | H16 | 180.0° | 179.9° |
C06 | N08 | C09 | C10 | 58.8° | 90.6° |
C06 | N08 | C09 | C15 | 127.9° | 89.5° |
N08 | C06 | C05 | H11 | 149.0° | 60.0° |
N08 | C06 | C05 | H12 | 29.8° | 60.1° |
C09 | N08 | C06 | O07 | 7.7° | 4.9° |
N08 | C09 | C10 | F11 | 5.1° | 0.3° |
N08 | C09 | C10 | C15 | 173.3° | 180.0° |
N08 | C09 | C15 | F16 | 6.0° | 0.0° |
N08 | C09 | C10 | C12 | 176.1° | 180.0° |
N08 | C09 | C15 | C14 | 175.8° | 180.0° |
O07 | C06 | C05 | H11 | 27.4° | 120.0° |
O07 | C06 | C05 | H12 | 146.6° | 120.0° |
O07 | C06 | N08 | H16 | 172.3° | 175.2° |
F11 | C10 | C09 | C12 | 178.9° | 179.7° |
F11 | C10 | C09 | C15 | 178.3° | 179.7° |
F11 | C10 | C12 | C13 | 178.7° | 179.7° |
F11 | C10 | C12 | H13 | 1.3° | 0.3° |
C10 | C09 | C15 | F16 | 179.2° | 180.0° |
C10 | C09 | C15 | C14 | 2.6° | 0.0° |
C09 | C10 | C12 | C13 | 0.2° | 0.0° |
C09 | C10 | C12 | H13 | 179.8° | 180.0° |
C10 | C09 | N08 | H16 | 121.2° | 89.5° |
C09 | C15 | F16 | C14 | 178.2° | 180.0° |
C15 | C09 | C10 | C12 | 2.8° | 0.0° |
C09 | C15 | C14 | C13 | 0.6° | 0.0° |
C09 | C15 | C14 | H14 | 179.3° | 180.0° |
C15 | C09 | N08 | H16 | 52.1° | 90.4° |
F16 | C15 | C14 | C13 | 177.6° | 180.0° |
F16 | C15 | C14 | H14 | 2.5° | 0.0° |
C10 | C12 | C13 | H13 | 180.0° | 180.0° |
C10 | C12 | C13 | C14 | 3.5° | 0.0° |
C10 | C12 | C13 | C17 | 177.1° | 180.0° |
C15 | C14 | C13 | C12 | 3.7° | 0.0° |
C15 | C14 | C13 | H14 | 180.0° | 180.0° |
C15 | C14 | C13 | C17 | 177.4° | 180.0° |
C12 | C13 | C14 | C17 | 173.7° | 180.0° |
C12 | C13 | C17 | O18 | 160.8° | 0.0° |
C12 | C13 | C17 | N19 | 12.6° | 180.0° |
C12 | C13 | C14 | H14 | 176.2° | 180.0° |
C14 | C13 | C17 | O18 | 13.0° | 180.0° |
C14 | C13 | C17 | N19 | 173.6° | 0.0° |
C14 | C13 | C12 | H13 | 176.5° | 180.0° |
C13 | C17 | O18 | N19 | 172.9° | 180.0° |
C13 | C17 | N19 | C20 | 175.2° | 180.0° |
C17 | C13 | C12 | H13 | 2.9° | 0.0° |
C17 | C13 | C14 | H14 | 2.6° | 0.0° |
C13 | C17 | N19 | H17 | 4.8° | 0.0° |
O18 | C17 | N19 | C20 | 2.1° | 0.1° |
O18 | C17 | N19 | H17 | 177.8° | 180.0° |
C17 | N19 | C20 | H17 | 180.0° | 179.9° |
C17 | N19 | C20 | N21 | 169.7° | 180.0° |
C17 | N19 | C20 | S24 | 6.3° | 0.3° |
N19 | C20 | N21 | S24 | 176.5° | 179.7° |
N19 | C20 | N21 | C22 | 178.0° | 179.7° |
N19 | C20 | S24 | C23 | 177.7° | 179.8° |
N21 | C20 | S24 | C23 | 1.2° | 0.0° |
C20 | N21 | C22 | C23 | 1.0° | 0.0° |
C20 | N21 | C22 | H1 | 179.0° | 180.0° |
N21 | C20 | N19 | H17 | 10.3° | 0.0° |
S24 | C20 | N21 | C22 | 1.5° | 0.0° |
C20 | S24 | C23 | C22 | 0.7° | 0.0° |
C20 | S24 | C23 | H15 | 179.3° | 180.0° |
S24 | C20 | N19 | H17 | 173.7° | 179.7° |
N21 | C22 | C23 | S24 | 0.0° | 0.0° |
N21 | C22 | C23 | H1 | 180.0° | 180.0° |
N21 | C22 | C23 | H15 | 179.9° | 180.0° |
S24 | C23 | C22 | H15 | 180.0° | 180.0° |
S24 | C23 | C22 | H1 | 180.0° | 179.9° |
H1 | C22 | C23 | H15 | 0.1° | 0.0° |
H2 | C01 | H3 | H4 | 120.0° | 120.0° |
H5 | C03 | H6 | H7 | 119.9° | 120.1° |
H8 | C04 | H9 | H10 | 120.0° | 120.0° |