J8V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O11 | C09 | doub | 1.21Å | 1.28Å | |
O10 | C09 | sing | 1.35Å | 1.26Å | |
C09 | C02 | sing | 1.48Å | 1.55Å | |
C03 | C02 | doub | 1.40Å | 1.39Å | Aromatic |
C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
C02 | C01 | sing | 1.40Å | 1.39Å | Aromatic |
C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
C01 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
C05 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
C06 | N07 | sing | 1.40Å | 1.48Å | |
N07 | C08 | sing | 1.35Å | 1.41Å | |
O19 | C18 | doub | 1.22Å | 1.20Å | |
C08 | O12 | doub | 1.22Å | 1.22Å | |
C08 | C13 | sing | 1.47Å | 1.52Å | |
C18 | C13 | sing | 1.42Å | 1.49Å | |
C18 | N17 | sing | 1.35Å | 1.41Å | |
C13 | C14 | doub | 1.40Å | 1.39Å | |
N17 | C16 | sing | 1.36Å | 1.35Å | |
C14 | O24 | sing | 1.35Å | 1.39Å | |
C14 | C15 | sing | 1.40Å | 1.43Å | |
O24 | C25 | sing | 1.36Å | 1.41Å | |
C16 | C15 | doub | 1.35Å | 1.36Å | |
C16 | C20 | sing | 1.51Å | 1.55Å | |
F21 | C20 | sing | 1.40Å | 1.32Å | |
C20 | F23 | sing | 1.40Å | 1.32Å | |
C20 | F22 | sing | 1.40Å | 1.33Å | |
C25 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
C25 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
C30 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
C01 | H2 | sing | 1.08Å | 1.08Å | |
C03 | H3 | sing | 1.08Å | 1.08Å | |
C04 | H4 | sing | 1.08Å | 1.08Å | |
C05 | H5 | sing | 1.08Å | 1.08Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
C26 | H7 | sing | 1.08Å | 1.08Å | |
C27 | H8 | sing | 1.08Å | 1.08Å | |
C28 | H9 | sing | 1.08Å | 1.08Å | |
C29 | H10 | sing | 1.08Å | 1.08Å | |
C30 | H11 | sing | 1.08Å | 1.08Å | |
N07 | H12 | sing | 0.97Å | 1.00Å | |
O10 | H13 | sing | 0.97Å | 0.95Å | |
N17 | H1 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O11 | C09 | O10 | 122.2° | 120.0° |
O11 | C09 | C02 | 118.2° | 120.0° |
O10 | C09 | C02 | 119.6° | 120.0° |
C09 | O10 | H13 | 109.5° | 117.0° |
C09 | C02 | C03 | 121.0° | 120.1° |
C09 | C02 | C01 | 121.6° | 120.1° |
C02 | C03 | C04 | 120.0° | 120.0° |
C03 | C02 | C01 | 117.5° | 119.7° |
C02 | C03 | H3 | 120.0° | 119.9° |
C03 | C04 | C05 | 121.5° | 120.2° |
C04 | C03 | H3 | 120.0° | 120.0° |
C03 | C04 | H4 | 119.3° | 119.9° |
C02 | C01 | C06 | 124.7° | 119.8° |
C02 | C01 | H2 | 117.7° | 120.1° |
C04 | C05 | C06 | 119.8° | 120.3° |
C05 | C04 | H4 | 119.3° | 119.9° |
C04 | C05 | H5 | 120.1° | 119.9° |
C01 | C06 | C05 | 116.5° | 120.0° |
C01 | C06 | N07 | 120.0° | 120.0° |
C06 | C01 | H2 | 117.6° | 120.1° |
C05 | C06 | N07 | 123.4° | 120.0° |
C06 | C05 | H5 | 120.1° | 119.9° |
C06 | N07 | C08 | 129.7° | 120.0° |
C06 | N07 | H12 | 115.1° | 120.0° |
N07 | C08 | O12 | 122.8° | 120.0° |
N07 | C08 | C13 | 121.8° | 120.0° |
C08 | N07 | H12 | 115.2° | 120.0° |
O19 | C18 | C13 | 128.5° | 120.1° |
O19 | C18 | N17 | 114.2° | 120.0° |
O12 | C08 | C13 | 115.4° | 120.0° |
C08 | C13 | C18 | 113.3° | 120.7° |
C08 | C13 | C14 | 129.6° | 120.6° |
C13 | C18 | N17 | 117.3° | 119.9° |
C18 | C13 | C14 | 117.0° | 118.7° |
C18 | N17 | C16 | 123.9° | 121.2° |
C18 | N17 | H1 | 118.1° | 119.4° |
C13 | C14 | O24 | 122.2° | 120.6° |
C13 | C14 | C15 | 121.1° | 118.8° |
N17 | C16 | C15 | 119.5° | 121.4° |
N17 | C16 | C20 | 118.0° | 119.3° |
C16 | N17 | H1 | 118.1° | 119.4° |
O24 | C14 | C15 | 116.8° | 120.6° |
C14 | O24 | C25 | 116.9° | 118.0° |
C14 | C15 | C16 | 121.2° | 120.0° |
C14 | C15 | H6 | 119.4° | 120.0° |
O24 | C25 | C26 | 120.4° | 120.1° |
O24 | C25 | C30 | 120.1° | 120.0° |
C15 | C16 | C20 | 122.5° | 119.4° |
C16 | C15 | H6 | 119.4° | 120.0° |
C16 | C20 | F21 | 113.4° | 109.5° |
C16 | C20 | F23 | 110.6° | 109.4° |
C16 | C20 | F22 | 113.1° | 109.5° |
F21 | C20 | F23 | 105.8° | 109.5° |
F21 | C20 | F22 | 106.7° | 109.5° |
F23 | C20 | F22 | 106.8° | 109.5° |
C26 | C25 | C30 | 119.5° | 119.9° |
C25 | C26 | C27 | 120.0° | 119.9° |
C25 | C26 | H7 | 120.0° | 120.0° |
C25 | C30 | C29 | 119.7° | 119.9° |
C25 | C30 | H11 | 120.1° | 120.0° |
C26 | C27 | C28 | 120.9° | 120.0° |
C27 | C26 | H7 | 120.0° | 120.1° |
C26 | C27 | H8 | 119.5° | 119.9° |
C30 | C29 | C28 | 120.9° | 120.1° |
C30 | C29 | H10 | 119.5° | 119.9° |
C29 | C30 | H11 | 120.1° | 120.0° |
C27 | C28 | C29 | 118.8° | 120.2° |
C28 | C27 | H8 | 119.5° | 120.0° |
C27 | C28 | H9 | 120.6° | 119.9° |
C29 | C28 | H9 | 120.6° | 119.9° |
C28 | C29 | H10 | 119.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O11 | C09 | O10 | C02 | 179.1° | 180.0° |
O11 | C09 | C02 | C03 | 78.1° | 180.0° |
O11 | C09 | C02 | C01 | 101.8° | 0.0° |
O11 | C09 | O10 | H13 | 0.0° | 0.0° |
O10 | C09 | C02 | C03 | 102.7° | 0.0° |
O10 | C09 | C02 | C01 | 77.4° | 180.0° |
C09 | C02 | C03 | C01 | 180.0° | 180.0° |
C09 | C02 | C03 | C04 | 179.9° | 180.0° |
C09 | C02 | C01 | C06 | 179.6° | 180.0° |
C09 | C02 | C01 | H2 | 0.4° | 0.2° |
C09 | C02 | C03 | H3 | 0.1° | 0.0° |
C02 | C09 | O10 | H13 | 179.1° | 180.0° |
C02 | C03 | C04 | H3 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 0.0° | 0.0° |
C03 | C02 | C01 | C06 | 0.5° | 0.1° |
C03 | C02 | C01 | H2 | 179.5° | 179.7° |
C02 | C03 | C04 | H4 | 180.0° | 180.0° |
C04 | C03 | C02 | C01 | 0.0° | 0.1° |
C03 | C04 | C05 | H4 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 0.5° | 0.0° |
C03 | C04 | C05 | H5 | 179.5° | 180.0° |
C02 | C01 | C06 | H2 | 180.0° | 179.8° |
C02 | C01 | C06 | C05 | 1.0° | 0.1° |
C02 | C01 | C06 | N07 | 179.1° | 179.8° |
C01 | C02 | C03 | H3 | 179.9° | 180.0° |
C04 | C05 | C06 | C01 | 1.0° | 0.0° |
C04 | C05 | C06 | H5 | 180.0° | 180.0° |
C04 | C05 | C06 | N07 | 179.0° | 179.7° |
C05 | C04 | C03 | H3 | 180.0° | 180.0° |
C01 | C06 | C05 | N07 | 178.0° | 179.7° |
C01 | C06 | N07 | C08 | 176.0° | 151.6° |
C01 | C06 | C05 | H5 | 179.0° | 180.0° |
C01 | C06 | N07 | H12 | 4.0° | 28.3° |
C05 | C06 | N07 | C08 | 6.0° | 28.1° |
C05 | C06 | C01 | H2 | 179.0° | 179.8° |
C06 | C05 | C04 | H4 | 179.5° | 180.0° |
C05 | C06 | N07 | H12 | 174.0° | 151.9° |
C06 | N07 | C08 | H12 | 180.0° | 179.9° |
C06 | N07 | C08 | O12 | 0.5° | 7.0° |
C06 | N07 | C08 | C13 | 178.0° | 173.1° |
N07 | C06 | C01 | H2 | 0.9° | 0.0° |
N07 | C06 | C05 | H5 | 1.0° | 0.3° |
N07 | C08 | O12 | C13 | 177.7° | 179.9° |
N07 | C08 | C13 | C18 | 16.4° | 8.2° |
N07 | C08 | C13 | C14 | 165.5° | 171.9° |
O19 | C18 | C13 | C08 | 1.4° | 0.1° |
O19 | C18 | C13 | N17 | 179.5° | 179.9° |
O19 | C18 | C13 | C14 | 179.7° | 180.0° |
O19 | C18 | N17 | C16 | 179.7° | 179.7° |
O19 | C18 | N17 | H1 | 0.3° | 0.0° |
O12 | C08 | C13 | C18 | 161.3° | 171.7° |
O12 | C08 | C13 | C14 | 16.7° | 8.2° |
O12 | C08 | N07 | H12 | 179.5° | 173.1° |
C08 | C13 | C18 | C14 | 178.3° | 179.9° |
C08 | C13 | C18 | N17 | 179.1° | 180.0° |
C08 | C13 | C14 | O24 | 1.8° | 0.1° |
C08 | C13 | C14 | C15 | 178.7° | 179.7° |
C13 | C08 | N07 | H12 | 1.9° | 6.9° |
C13 | C18 | N17 | C16 | 0.2° | 0.3° |
C18 | C13 | C14 | O24 | 179.8° | 180.0° |
C18 | C13 | C14 | C15 | 0.7° | 0.2° |
C13 | C18 | N17 | H1 | 179.9° | 179.9° |
N17 | C18 | C13 | C14 | 0.8° | 0.1° |
C18 | N17 | C16 | H1 | 180.0° | 179.7° |
C18 | N17 | C16 | C15 | 0.6° | 0.3° |
C18 | N17 | C16 | C20 | 179.5° | 179.7° |
C13 | C14 | O24 | C15 | 179.5° | 179.8° |
C13 | C14 | O24 | C25 | 150.2° | 126.2° |
C13 | C14 | C15 | C16 | 0.0° | 0.3° |
C13 | C14 | C15 | H6 | 180.0° | 179.7° |
N17 | C16 | C15 | C14 | 0.7° | 0.0° |
N17 | C16 | C15 | C20 | 178.9° | 180.0° |
N17 | C16 | C20 | F21 | 36.2° | 60.0° |
N17 | C16 | C20 | F23 | 82.4° | 180.0° |
N17 | C16 | C20 | F22 | 157.8° | 60.0° |
N17 | C16 | C15 | H6 | 179.3° | 180.0° |
O24 | C14 | C15 | C16 | 179.5° | 180.0° |
C14 | O24 | C25 | C26 | 69.4° | 174.0° |
C14 | O24 | C25 | C30 | 110.8° | 6.3° |
O24 | C14 | C15 | H6 | 0.5° | 0.0° |
C15 | C14 | O24 | C25 | 29.3° | 54.1° |
C14 | C15 | C16 | H6 | 180.0° | 180.0° |
C14 | C15 | C16 | C20 | 179.6° | 180.0° |
O24 | C25 | C26 | C30 | 179.8° | 179.7° |
O24 | C25 | C26 | C27 | 180.0° | 179.8° |
O24 | C25 | C30 | C29 | 180.0° | 179.8° |
O24 | C25 | C26 | H7 | 0.0° | 0.3° |
O24 | C25 | C30 | H11 | 0.0° | 0.3° |
C15 | C16 | C20 | F21 | 144.9° | 120.0° |
C15 | C16 | C20 | F23 | 96.5° | 0.0° |
C15 | C16 | C20 | F22 | 23.2° | 120.0° |
C15 | C16 | N17 | H1 | 179.4° | 180.0° |
C16 | C20 | F21 | F23 | 121.4° | 120.0° |
C16 | C20 | F21 | F22 | 125.2° | 120.0° |
C16 | C20 | F23 | F22 | 123.5° | 120.0° |
C20 | C16 | C15 | H6 | 0.4° | 0.0° |
C20 | C16 | N17 | H1 | 0.4° | 0.0° |
F21 | C20 | F23 | F22 | 113.4° | 120.0° |
C25 | C26 | C27 | H7 | 180.0° | 179.9° |
C26 | C25 | C30 | C29 | 0.2° | 0.1° |
C25 | C26 | C27 | C28 | 0.2° | 0.1° |
C25 | C26 | C27 | H8 | 179.8° | 180.0° |
C26 | C25 | C30 | H11 | 179.8° | 180.0° |
C30 | C25 | C26 | C27 | 0.2° | 0.1° |
C25 | C30 | C29 | H11 | 180.0° | 179.9° |
C25 | C30 | C29 | C28 | 0.2° | 0.1° |
C30 | C25 | C26 | H7 | 179.8° | 180.0° |
C25 | C30 | C29 | H10 | 179.8° | 180.0° |
C26 | C27 | C28 | H8 | 180.0° | 179.9° |
C26 | C27 | C28 | C29 | 0.2° | 0.1° |
C26 | C27 | C28 | H9 | 179.8° | 179.9° |
C30 | C29 | C28 | C27 | 0.2° | 0.1° |
C30 | C29 | C28 | H10 | 180.0° | 179.9° |
C30 | C29 | C28 | H9 | 179.8° | 180.0° |
C27 | C28 | C29 | H9 | 180.0° | 179.9° |
C28 | C27 | C26 | H7 | 179.8° | 180.0° |
C27 | C28 | C29 | H10 | 179.8° | 180.0° |
C29 | C28 | C27 | H8 | 179.8° | 180.0° |
C28 | C29 | C30 | H11 | 179.8° | 180.0° |
H3 | C03 | C04 | H4 | 0.0° | 0.0° |
H4 | C04 | C05 | H5 | 0.5° | 0.0° |
H7 | C26 | C27 | H8 | 0.2° | 0.1° |
H8 | C27 | C28 | H9 | 0.2° | 0.1° |
H9 | C28 | C29 | H10 | 0.2° | 0.1° |
H10 | C29 | C30 | H11 | 0.2° | 0.1° |