O9Y
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
C26 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
C01 | C02 | sing | 1.51Å | 1.52Å | |
C21 | S18 | sing | 1.76Å | 1.79Å | |
F04 | C03 | sing | 1.35Å | 1.34Å | |
C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
C02 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
O19 | S18 | doub | 1.42Å | 1.43Å | |
C03 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
S18 | O20 | doub | 1.42Å | 1.43Å | |
S18 | N17 | sing | 1.66Å | 1.65Å | |
C08 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
N16 | N17 | sing | 1.40Å | 1.40Å | |
N16 | C14 | sing | 1.35Å | 1.43Å | |
C05 | C14 | sing | 1.48Å | 1.52Å | |
C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | O15 | doub | 1.22Å | 1.21Å | |
C07 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
C07 | N09 | sing | 1.40Å | 1.42Å | |
N10 | N09 | sing | 1.29Å | 1.34Å | Aromatic |
N10 | C11 | doub | 1.31Å | 1.34Å | Aromatic |
N09 | N13 | sing | 1.29Å | 1.32Å | Aromatic |
C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
N13 | C12 | doub | 1.31Å | 1.35Å | Aromatic |
C22 | H1 | sing | 1.08Å | 1.08Å | |
C24 | H2 | sing | 1.08Å | 1.08Å | |
C26 | H3 | sing | 1.08Å | 1.08Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C06 | H7 | sing | 1.08Å | 1.08Å | |
C08 | H8 | sing | 1.08Å | 1.08Å | |
C11 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C23 | H11 | sing | 1.08Å | 1.08Å | |
C25 | H12 | sing | 1.08Å | 1.08Å | |
N16 | H13 | sing | 0.97Å | 1.00Å | |
N17 | H14 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C25 | C24 | C23 | 120.5° | 120.0° |
C24 | C25 | C26 | 120.3° | 120.0° |
C25 | C24 | H2 | 119.7° | 120.0° |
C24 | C25 | H12 | 119.9° | 120.0° |
C24 | C23 | C22 | 119.4° | 120.0° |
C23 | C24 | H2 | 119.8° | 120.0° |
C24 | C23 | H11 | 120.3° | 120.0° |
C25 | C26 | C21 | 119.2° | 120.0° |
C25 | C26 | H3 | 120.4° | 120.0° |
C26 | C25 | H12 | 119.8° | 120.0° |
C23 | C22 | C21 | 120.0° | 120.1° |
C23 | C22 | H1 | 120.0° | 120.0° |
C22 | C23 | H11 | 120.3° | 120.0° |
C26 | C21 | C22 | 120.5° | 120.0° |
C26 | C21 | S18 | 119.1° | 120.0° |
C21 | C26 | H3 | 120.4° | 120.0° |
C22 | C21 | S18 | 120.4° | 120.1° |
C21 | C22 | H1 | 120.0° | 120.0° |
C01 | C02 | C03 | 118.3° | 119.9° |
C01 | C02 | C08 | 121.4° | 119.9° |
C02 | C01 | H4 | 109.5° | 109.5° |
C02 | C01 | H5 | 109.5° | 109.4° |
C02 | C01 | H6 | 109.4° | 109.4° |
C21 | S18 | O19 | 105.2° | 106.5° |
C21 | S18 | O20 | 110.9° | 106.3° |
C21 | S18 | N17 | 113.2° | 107.2° |
F04 | C03 | C02 | 117.5° | 120.1° |
F04 | C03 | C05 | 121.8° | 120.0° |
C03 | C02 | C08 | 120.4° | 120.2° |
C02 | C03 | C05 | 120.7° | 119.9° |
C02 | C08 | C07 | 118.9° | 120.3° |
C02 | C08 | H8 | 120.6° | 119.9° |
O19 | S18 | O20 | 103.0° | 123.1° |
O19 | S18 | N17 | 113.0° | 106.4° |
C03 | C05 | C14 | 121.2° | 120.1° |
C03 | C05 | C06 | 119.2° | 119.7° |
O20 | S18 | N17 | 110.9° | 106.4° |
S18 | N17 | N16 | 122.1° | 120.0° |
S18 | N17 | H14 | 106.2° | 120.0° |
C08 | C07 | C06 | 121.3° | 120.0° |
C08 | C07 | N09 | 118.0° | 120.0° |
C07 | C08 | H8 | 120.5° | 119.8° |
N17 | N16 | C14 | 124.5° | 120.0° |
N17 | N16 | H13 | 117.8° | 120.0° |
N16 | N17 | H14 | 106.2° | 120.0° |
N16 | C14 | C05 | 118.9° | 120.0° |
N16 | C14 | O15 | 120.7° | 120.0° |
C14 | N16 | H13 | 117.8° | 120.0° |
C14 | C05 | C06 | 119.5° | 120.1° |
C05 | C14 | O15 | 120.3° | 120.0° |
C05 | C06 | C07 | 119.6° | 119.8° |
C05 | C06 | H7 | 120.2° | 120.1° |
C06 | C07 | N09 | 120.7° | 119.9° |
C07 | C06 | H7 | 120.2° | 120.1° |
C07 | N09 | N10 | 124.2° | 124.6° |
C07 | N09 | N13 | 124.7° | 124.6° |
N09 | N10 | C11 | 107.1° | 108.7° |
N10 | N09 | N13 | 111.1° | 110.8° |
N10 | C11 | C12 | 107.2° | 105.9° |
N10 | C11 | H9 | 126.4° | 127.0° |
N09 | N13 | C12 | 107.0° | 108.7° |
C11 | C12 | N13 | 107.6° | 105.9° |
C12 | C11 | H9 | 126.4° | 127.1° |
C11 | C12 | H10 | 126.2° | 127.1° |
N13 | C12 | H10 | 126.2° | 127.0° |
H4 | C01 | H5 | 109.5° | 109.5° |
H4 | C01 | H6 | 109.5° | 109.5° |
H5 | C01 | H6 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C25 | C24 | C23 | H2 | 180.0° | 179.7° |
C24 | C25 | C26 | H12 | 180.0° | 179.7° |
C25 | C24 | C23 | C22 | 0.7° | 0.3° |
C24 | C25 | C26 | C21 | 1.0° | 0.0° |
C24 | C25 | C26 | H3 | 179.0° | 179.9° |
C25 | C24 | C23 | H11 | 179.3° | 180.0° |
C23 | C24 | C25 | C26 | 1.0° | 0.3° |
C24 | C23 | C22 | H11 | 180.0° | 179.7° |
C24 | C23 | C22 | C21 | 0.6° | 0.0° |
C24 | C23 | C22 | H1 | 179.5° | 180.0° |
C23 | C24 | C25 | H12 | 179.0° | 180.0° |
C25 | C26 | C21 | H3 | 180.0° | 179.9° |
C25 | C26 | C21 | C22 | 0.8° | 0.3° |
C25 | C26 | C21 | S18 | 180.0° | 180.0° |
C26 | C25 | C24 | H2 | 179.0° | 180.0° |
C23 | C22 | C21 | C26 | 0.6° | 0.3° |
C23 | C22 | C21 | H1 | 180.0° | 180.0° |
C23 | C22 | C21 | S18 | 179.8° | 180.0° |
C22 | C23 | C24 | H2 | 179.3° | 180.0° |
C26 | C21 | C22 | S18 | 179.2° | 179.7° |
C26 | C21 | S18 | O19 | 63.2° | 23.3° |
C26 | C21 | S18 | O20 | 173.8° | 156.1° |
C26 | C21 | S18 | N17 | 60.7° | 90.3° |
C26 | C21 | C22 | H1 | 179.4° | 179.7° |
C21 | C26 | C25 | H12 | 179.0° | 179.7° |
C22 | C21 | S18 | O19 | 116.0° | 156.5° |
C22 | C21 | S18 | O20 | 5.4° | 23.6° |
C22 | C21 | S18 | N17 | 120.1° | 89.9° |
C22 | C21 | C26 | H3 | 179.2° | 179.8° |
C21 | C22 | C23 | H11 | 179.4° | 179.7° |
C01 | C02 | C03 | F04 | 0.9° | 0.0° |
C01 | C02 | C03 | C08 | 179.5° | 179.8° |
C01 | C02 | C03 | C05 | 179.0° | 180.0° |
C01 | C02 | C08 | C07 | 179.8° | 179.7° |
C02 | C01 | H4 | H5 | 120.0° | 120.0° |
C02 | C01 | H4 | H6 | 120.0° | 120.0° |
C02 | C01 | H5 | H6 | 120.0° | 119.9° |
C01 | C02 | C08 | H8 | 0.2° | 0.0° |
C21 | S18 | O19 | O20 | 116.2° | 122.9° |
C21 | S18 | O19 | N17 | 124.0° | 114.1° |
C21 | S18 | O20 | N17 | 126.7° | 114.1° |
C21 | S18 | N17 | N16 | 67.7° | 60.1° |
S18 | C21 | C22 | H1 | 0.2° | 0.1° |
S18 | C21 | C26 | H3 | 0.0° | 0.0° |
C21 | S18 | N17 | H14 | 170.5° | 120.0° |
F04 | C03 | C02 | C05 | 178.1° | 180.0° |
F04 | C03 | C02 | C08 | 178.6° | 179.8° |
F04 | C03 | C05 | C14 | 3.4° | 0.0° |
F04 | C03 | C05 | C06 | 180.0° | 180.0° |
C03 | C02 | C08 | C07 | 0.7° | 0.5° |
C02 | C03 | C05 | C14 | 178.6° | 180.0° |
C02 | C03 | C05 | C06 | 2.0° | 0.0° |
C03 | C02 | C01 | H4 | 89.7° | 90.0° |
C03 | C02 | C01 | H5 | 150.3° | 150.0° |
C03 | C02 | C01 | H6 | 30.3° | 30.0° |
C03 | C02 | C08 | H8 | 179.2° | 179.8° |
C08 | C02 | C03 | C05 | 0.5° | 0.2° |
C02 | C08 | C07 | H8 | 180.0° | 179.7° |
C02 | C08 | C07 | C06 | 0.5° | 0.5° |
C02 | C08 | C07 | N09 | 179.5° | 179.8° |
C08 | C02 | C01 | H4 | 89.7° | 90.2° |
C08 | C02 | C01 | H5 | 30.3° | 29.8° |
C08 | C02 | C01 | H6 | 150.3° | 149.8° |
O19 | S18 | O20 | N17 | 121.2° | 123.0° |
O19 | S18 | N17 | N16 | 51.8° | 53.6° |
O19 | S18 | N17 | H14 | 69.9° | 126.4° |
C03 | C05 | C14 | N16 | 41.2° | 180.0° |
C03 | C05 | C14 | C06 | 176.6° | 179.9° |
C03 | C05 | C14 | O15 | 142.2° | 0.0° |
C03 | C05 | C06 | C07 | 2.1° | 0.0° |
C03 | C05 | C06 | H7 | 177.9° | 180.0° |
O20 | S18 | N17 | N16 | 166.9° | 173.5° |
O20 | S18 | N17 | H14 | 45.1° | 6.5° |
S18 | N17 | N16 | H14 | 121.7° | 180.0° |
S18 | N17 | N16 | C14 | 104.5° | 125.0° |
S18 | N17 | N16 | H13 | 75.5° | 55.0° |
C08 | C07 | C06 | C05 | 0.9° | 0.2° |
C08 | C07 | C06 | N09 | 180.0° | 179.7° |
C08 | C07 | N09 | N10 | 34.4° | 0.2° |
C08 | C07 | N09 | N13 | 144.5° | 179.8° |
C08 | C07 | C06 | H7 | 179.1° | 179.7° |
N17 | N16 | C14 | H13 | 180.0° | 180.0° |
N17 | N16 | C14 | C05 | 177.9° | 180.0° |
N17 | N16 | C14 | O15 | 1.3° | 0.0° |
N16 | C14 | C05 | O15 | 176.6° | 180.0° |
N16 | C14 | C05 | C06 | 135.5° | 0.1° |
C14 | N16 | N17 | H14 | 17.2° | 55.0° |
C14 | C05 | C06 | C07 | 178.8° | 180.0° |
C14 | C05 | C06 | H7 | 1.2° | 0.1° |
C05 | C14 | N16 | H13 | 2.1° | 0.0° |
C06 | C05 | C14 | O15 | 41.2° | 180.0° |
C05 | C06 | C07 | H7 | 180.0° | 180.0° |
C05 | C06 | C07 | N09 | 179.1° | 180.0° |
O15 | C14 | N16 | H13 | 178.7° | 180.0° |
C06 | C07 | N09 | N10 | 145.6° | 179.5° |
C06 | C07 | N09 | N13 | 35.4° | 0.1° |
C06 | C07 | C08 | H8 | 179.4° | 179.7° |
C07 | N09 | N10 | N13 | 179.0° | 179.6° |
C07 | N09 | N10 | C11 | 179.9° | 179.9° |
C07 | N09 | N13 | C12 | 179.7° | 180.0° |
N09 | C07 | C06 | H7 | 0.9° | 0.0° |
N09 | C07 | C08 | H8 | 0.5° | 0.0° |
N09 | N10 | C11 | C12 | 0.7° | 0.0° |
N10 | N09 | N13 | C12 | 0.7° | 0.4° |
N09 | N10 | C11 | H9 | 179.3° | 179.8° |
C11 | N10 | N09 | N13 | 0.9° | 0.2° |
N10 | C11 | C12 | H9 | 180.0° | 179.8° |
N10 | C11 | C12 | N13 | 0.3° | 0.2° |
N10 | C11 | C12 | H10 | 179.7° | 179.8° |
N09 | N13 | C12 | C11 | 0.2° | 0.4° |
N09 | N13 | C12 | H10 | 179.8° | 179.6° |
C11 | C12 | N13 | H10 | 180.0° | 180.0° |
N13 | C12 | C11 | H9 | 179.7° | 180.0° |
H1 | C22 | C23 | H11 | 0.5° | 0.4° |
H2 | C24 | C23 | H11 | 0.7° | 0.4° |
H2 | C24 | C25 | H12 | 1.0° | 0.3° |
H3 | C26 | C25 | H12 | 1.0° | 0.2° |
H4 | C01 | H5 | H6 | 120.0° | 120.0° |
H9 | C11 | C12 | H10 | 0.4° | 0.0° |
H13 | N16 | N17 | H14 | 162.7° | 125.0° |