J67
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N2 | O1 | sing | 1.42Å | 1.41Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C3 | N2 | doub | 1.30Å | 1.29Å | |
C4 | C3 | sing | 1.49Å | 1.48Å | |
C32 | C3 | sing | 1.48Å | 1.47Å | |
N6 | C4 | sing | 1.34Å | 1.34Å | |
O5 | C4 | doub | 1.22Å | 1.21Å | |
C7 | N6 | sing | 1.46Å | 1.46Å | |
N6 | C19 | sing | 1.39Å | 1.40Å | |
C7 | C8 | sing | 1.51Å | 1.50Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C18 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C12 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | F11 | sing | 1.35Å | 1.35Å | |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C18 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.51Å | 1.51Å | |
O15 | C14 | sing | 1.43Å | 1.44Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H14A | sing | 1.09Å | 1.10Å | |
C16 | O15 | sing | 1.43Å | 1.44Å | |
C16 | O17 | sing | 1.43Å | 1.44Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H16A | sing | 1.09Å | 1.10Å | |
O17 | C18 | sing | 1.36Å | 1.37Å | |
C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
C19 | C32 | sing | 1.40Å | 1.41Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C32 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
C23 | C24 | sing | 1.47Å | 1.48Å | |
C24 | C25 | doub | 1.34Å | 1.34Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C25 | C26 | sing | 1.47Å | 1.48Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C31 | C26 | doub | 1.40Å | 1.41Å | Aromatic |
C26 | C27 | sing | 1.40Å | 1.41Å | Aromatic |
C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
C27 | H27 | sing | 1.08Å | 1.08Å | |
C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
C28 | H28 | sing | 1.08Å | 1.08Å | |
C30 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
C29 | H29 | sing | 1.08Å | 1.08Å | |
C31 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
C30 | H30 | sing | 1.08Å | 1.08Å | |
C31 | H31 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | O1 | HO1 | 109.5° | 114.0° |
O1 | N2 | C3 | 117.8° | 120.0° |
N2 | C3 | C4 | 126.6° | 127.6° |
N2 | C3 | C32 | 128.1° | 127.5° |
C4 | C3 | C32 | 105.4° | 104.9° |
C3 | C4 | N6 | 108.0° | 107.7° |
C3 | C4 | O5 | 125.6° | 126.1° |
C3 | C32 | C19 | 106.2° | 106.5° |
C3 | C32 | C23 | 132.8° | 133.2° |
N6 | C4 | O5 | 126.4° | 126.1° |
C4 | N6 | C7 | 123.3° | 124.3° |
C4 | N6 | C19 | 111.1° | 111.4° |
C7 | N6 | C19 | 125.5° | 124.3° |
N6 | C7 | C8 | 113.8° | 109.5° |
N6 | C7 | H7 | 108.0° | 109.5° |
N6 | C7 | H7A | 107.0° | 109.5° |
N6 | C19 | C20 | 131.9° | 131.4° |
N6 | C19 | C32 | 109.3° | 109.4° |
C8 | C7 | H7 | 108.1° | 109.4° |
C8 | C7 | H7A | 107.1° | 109.5° |
C7 | C8 | C18 | 118.2° | 120.0° |
C7 | C8 | C9 | 121.5° | 120.0° |
H7 | C7 | H7A | 112.9° | 109.5° |
C18 | C8 | C9 | 120.4° | 120.0° |
C8 | C18 | C13 | 119.8° | 119.9° |
C8 | C18 | O17 | 118.9° | 119.5° |
C8 | C9 | C10 | 119.9° | 120.0° |
C8 | C9 | H9 | 120.0° | 120.0° |
C10 | C9 | H9 | 120.0° | 120.0° |
C9 | C10 | C12 | 119.9° | 120.0° |
C9 | C10 | F11 | 119.7° | 120.0° |
C12 | C10 | F11 | 120.3° | 120.0° |
C10 | C12 | C13 | 119.8° | 120.0° |
C10 | C12 | H12 | 120.1° | 120.0° |
C13 | C12 | H12 | 120.1° | 120.0° |
C12 | C13 | C18 | 120.1° | 120.0° |
C12 | C13 | C14 | 121.6° | 119.6° |
C18 | C13 | C14 | 118.3° | 120.4° |
C13 | C18 | O17 | 121.3° | 120.5° |
C13 | C14 | O15 | 108.1° | 109.3° |
C13 | C14 | H14 | 109.9° | 109.5° |
C13 | C14 | H14A | 110.2° | 109.5° |
O15 | C14 | H14 | 109.9° | 109.5° |
O15 | C14 | H14A | 110.2° | 109.5° |
C14 | O15 | C16 | 114.3° | 113.1° |
H14 | C14 | H14A | 108.5° | 109.5° |
O15 | C16 | O17 | 110.8° | 108.6° |
O15 | C16 | H16 | 109.0° | 109.6° |
O15 | C16 | H16A | 108.7° | 109.6° |
O17 | C16 | H16 | 109.0° | 109.6° |
O17 | C16 | H16A | 108.7° | 109.6° |
C16 | O17 | C18 | 120.9° | 116.9° |
H16 | C16 | H16A | 110.5° | 109.8° |
C20 | C19 | C32 | 118.8° | 119.1° |
C19 | C20 | C21 | 120.6° | 120.5° |
C19 | C20 | H20 | 119.7° | 119.7° |
C19 | C32 | C23 | 121.0° | 120.3° |
C21 | C20 | H20 | 119.7° | 119.8° |
C20 | C21 | C22 | 120.8° | 120.8° |
C20 | C21 | H21 | 119.6° | 119.6° |
C22 | C21 | H21 | 119.6° | 119.6° |
C21 | C22 | C23 | 120.3° | 119.8° |
C21 | C22 | H22 | 119.9° | 120.1° |
C23 | C22 | H22 | 119.9° | 120.1° |
C22 | C23 | C32 | 118.5° | 119.4° |
C22 | C23 | C24 | 121.7° | 120.3° |
C32 | C23 | C24 | 119.8° | 120.3° |
C23 | C24 | C25 | 121.2° | 120.0° |
C23 | C24 | H24 | 119.4° | 120.0° |
C25 | C24 | H24 | 119.4° | 120.0° |
C24 | C25 | C26 | 122.8° | 120.0° |
C24 | C25 | H25 | 118.6° | 120.0° |
C26 | C25 | H25 | 118.6° | 120.0° |
C25 | C26 | C31 | 118.7° | 120.1° |
C25 | C26 | C27 | 121.7° | 120.2° |
C31 | C26 | C27 | 119.6° | 119.7° |
C26 | C31 | C30 | 119.9° | 119.8° |
C26 | C31 | H31 | 120.0° | 120.1° |
C26 | C27 | C28 | 119.8° | 119.8° |
C26 | C27 | H27 | 120.1° | 120.1° |
C28 | C27 | H27 | 120.1° | 120.1° |
C27 | C28 | C29 | 120.1° | 120.2° |
C27 | C28 | H28 | 120.0° | 119.9° |
C29 | C28 | H28 | 120.0° | 119.9° |
C28 | C29 | C30 | 120.8° | 120.3° |
C28 | C29 | H29 | 119.6° | 119.9° |
C30 | C29 | H29 | 119.6° | 119.8° |
C29 | C30 | C31 | 119.9° | 120.2° |
C29 | C30 | H30 | 120.1° | 119.9° |
C31 | C30 | H30 | 120.1° | 119.9° |
C30 | C31 | H31 | 120.1° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | N2 | C3 | C4 | 0.4° | 0.0° |
O1 | N2 | C3 | C32 | 179.4° | 179.7° |
HO1 | O1 | N2 | C3 | 49.7° | 179.9° |
N2 | C3 | C4 | C32 | 179.9° | 179.8° |
N2 | C3 | C4 | N6 | 177.4° | 180.0° |
N2 | C3 | C4 | O5 | 2.1° | 0.0° |
N2 | C3 | C32 | C19 | 177.7° | 179.8° |
N2 | C3 | C32 | C23 | 1.7° | 0.7° |
C3 | C4 | N6 | O5 | 179.4° | 180.0° |
C3 | C4 | N6 | C7 | 177.9° | 180.0° |
C3 | C4 | N6 | C19 | 2.0° | 0.0° |
C4 | C3 | C32 | C19 | 2.4° | 0.4° |
C4 | C3 | C32 | C23 | 178.2° | 179.5° |
C32 | C3 | C4 | N6 | 2.7° | 0.2° |
C32 | C3 | C4 | O5 | 177.8° | 179.7° |
C3 | C32 | C19 | N6 | 1.3° | 0.4° |
C3 | C32 | C19 | C20 | 179.5° | 179.8° |
C3 | C32 | C19 | C23 | 179.5° | 179.2° |
C3 | C32 | C23 | C22 | 179.9° | 179.5° |
C3 | C32 | C23 | C24 | 0.9° | 0.7° |
C4 | N6 | C7 | C19 | 175.3° | 180.0° |
C4 | N6 | C7 | C8 | 87.4° | 90.0° |
C4 | N6 | C7 | H7 | 32.7° | 150.1° |
C4 | N6 | C7 | H7A | 154.6° | 30.0° |
C4 | N6 | C19 | C20 | 177.4° | 180.0° |
C4 | N6 | C19 | C32 | 0.5° | 0.3° |
O5 | C4 | N6 | C7 | 2.6° | 0.0° |
O5 | C4 | N6 | C19 | 178.5° | 180.0° |
N6 | C7 | C8 | H7 | 120.0° | 120.0° |
N6 | C7 | C8 | H7A | 118.1° | 120.0° |
N6 | C7 | H7 | H7A | 118.2° | 120.0° |
N6 | C7 | C8 | C18 | 116.7° | 79.7° |
N6 | C7 | C8 | C9 | 64.3° | 100.0° |
C7 | N6 | C19 | C20 | 1.6° | 0.1° |
C7 | N6 | C19 | C32 | 176.3° | 179.7° |
C19 | N6 | C7 | C8 | 97.4° | 90.0° |
C19 | N6 | C7 | H7 | 142.6° | 30.0° |
C19 | N6 | C7 | H7A | 20.7° | 150.0° |
N6 | C19 | C20 | C32 | 177.7° | 179.7° |
N6 | C19 | C20 | C21 | 178.3° | 180.0° |
N6 | C19 | C20 | H20 | 1.7° | 0.0° |
N6 | C19 | C32 | C23 | 179.2° | 179.6° |
C8 | C7 | H7 | H7A | 118.2° | 120.0° |
C7 | C8 | C18 | C9 | 179.1° | 179.7° |
C7 | C8 | C9 | C10 | 179.7° | 180.0° |
C7 | C8 | C9 | H9 | 0.3° | 0.1° |
C7 | C8 | C18 | C13 | 180.0° | 179.7° |
C7 | C8 | C18 | O17 | 0.7° | 0.4° |
H7 | C7 | C8 | C18 | 123.3° | 40.3° |
H7 | C7 | C8 | C9 | 55.7° | 140.0° |
H7A | C7 | C8 | C18 | 1.4° | 160.3° |
H7A | C7 | C8 | C9 | 177.6° | 20.0° |
C18 | C8 | C9 | C10 | 0.7° | 0.3° |
C18 | C8 | C9 | H9 | 179.3° | 179.7° |
C8 | C18 | C13 | C12 | 0.8° | 0.6° |
C8 | C18 | C13 | O17 | 179.3° | 179.3° |
C8 | C18 | C13 | C14 | 179.8° | 179.5° |
C8 | C18 | O17 | C16 | 175.4° | 163.2° |
C8 | C9 | C10 | H9 | 180.0° | 180.0° |
C8 | C9 | C10 | C12 | 0.2° | 0.0° |
C8 | C9 | C10 | F11 | 179.8° | 179.9° |
C9 | C8 | C18 | C13 | 0.9° | 0.6° |
C9 | C8 | C18 | O17 | 179.8° | 179.9° |
C9 | C10 | C12 | F11 | 179.6° | 179.9° |
C9 | C10 | C12 | C13 | 0.1° | 0.0° |
C9 | C10 | C12 | H12 | 180.0° | 180.0° |
H9 | C9 | C10 | C12 | 179.8° | 180.0° |
H9 | C9 | C10 | F11 | 0.2° | 0.1° |
C10 | C12 | C13 | H12 | 180.0° | 179.9° |
C10 | C12 | C13 | C18 | 0.3° | 0.3° |
C10 | C12 | C13 | C14 | 179.7° | 179.8° |
F11 | C10 | C12 | C13 | 179.7° | 179.9° |
F11 | C10 | C12 | H12 | 0.4° | 0.1° |
C12 | C13 | C18 | C14 | 179.4° | 179.8° |
C12 | C13 | C14 | O15 | 150.1° | 164.1° |
C12 | C13 | C14 | H14 | 89.9° | 76.0° |
C12 | C13 | C14 | H14A | 29.5° | 44.1° |
C12 | C13 | C18 | O17 | 180.0° | 179.9° |
H12 | C12 | C13 | C18 | 179.7° | 179.7° |
H12 | C12 | C13 | C14 | 0.3° | 0.1° |
C18 | C13 | C14 | O15 | 29.3° | 15.8° |
C18 | C13 | C14 | H14 | 90.6° | 104.1° |
C18 | C13 | C14 | H14A | 149.9° | 135.8° |
C13 | C18 | O17 | C16 | 5.3° | 16.1° |
C13 | C14 | O15 | H14 | 120.0° | 119.9° |
C13 | C14 | O15 | H14A | 120.5° | 120.0° |
C13 | C14 | H14 | H14A | 120.6° | 120.1° |
C13 | C14 | O15 | C16 | 57.6° | 48.6° |
C14 | C13 | C18 | O17 | 0.5° | 0.2° |
O15 | C14 | H14 | H14A | 120.6° | 120.1° |
C14 | O15 | C16 | O17 | 54.2° | 65.5° |
C14 | O15 | C16 | H16 | 65.8° | 54.2° |
C14 | O15 | C16 | H16A | 173.7° | 174.8° |
H14 | C14 | O15 | C16 | 62.4° | 71.4° |
H14A | C14 | O15 | C16 | 178.1° | 168.6° |
O15 | C16 | O17 | H16 | 120.0° | 119.7° |
O15 | C16 | O17 | H16A | 119.4° | 119.7° |
O15 | C16 | H16 | H16A | 119.4° | 120.5° |
O15 | C16 | O17 | C18 | 21.0° | 47.2° |
O17 | C16 | H16 | H16A | 119.5° | 120.5° |
H16 | C16 | O17 | C18 | 99.0° | 72.5° |
H16A | C16 | O17 | C18 | 140.5° | 166.9° |
C19 | C20 | C21 | H20 | 180.0° | 180.0° |
C19 | C20 | C21 | C22 | 0.1° | 0.0° |
C19 | C20 | C21 | H21 | 179.9° | 180.0° |
C20 | C19 | C32 | C23 | 1.0° | 0.6° |
C32 | C19 | C20 | C21 | 0.6° | 0.3° |
C32 | C19 | C20 | H20 | 179.4° | 179.7° |
C19 | C32 | C23 | C22 | 0.7° | 0.5° |
C19 | C32 | C23 | C24 | 179.7° | 179.7° |
C20 | C21 | C22 | H21 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 0.4° | 0.0° |
C20 | C21 | C22 | H22 | 179.6° | 180.0° |
H20 | C20 | C21 | C22 | 179.9° | 180.0° |
H20 | C20 | C21 | H21 | 0.1° | 0.0° |
C21 | C22 | C23 | H22 | 180.0° | 180.0° |
C21 | C22 | C23 | C32 | 0.0° | 0.3° |
C21 | C22 | C23 | C24 | 179.0° | 180.0° |
H21 | C21 | C22 | C23 | 179.6° | 180.0° |
H21 | C21 | C22 | H22 | 0.4° | 0.0° |
C22 | C23 | C32 | C24 | 179.0° | 179.7° |
C22 | C23 | C24 | C25 | 18.0° | 0.0° |
C22 | C23 | C24 | H24 | 162.0° | 180.0° |
H22 | C22 | C23 | C32 | 180.0° | 179.8° |
H22 | C22 | C23 | C24 | 1.0° | 0.0° |
C32 | C23 | C24 | C25 | 161.0° | 179.7° |
C32 | C23 | C24 | H24 | 19.0° | 0.2° |
C23 | C24 | C25 | H24 | 180.0° | 179.9° |
C23 | C24 | C25 | C26 | 178.7° | 180.0° |
C23 | C24 | C25 | H25 | 1.3° | 0.0° |
C24 | C25 | C26 | H25 | 180.0° | 180.0° |
C24 | C25 | C26 | C31 | 143.6° | 0.3° |
C24 | C25 | C26 | C27 | 36.2° | 180.0° |
H24 | C24 | C25 | C26 | 1.3° | 0.0° |
H24 | C24 | C25 | H25 | 178.6° | 179.9° |
C25 | C26 | C31 | C27 | 179.8° | 179.7° |
C25 | C26 | C27 | C28 | 179.7° | 180.0° |
C25 | C26 | C27 | H27 | 0.2° | 0.0° |
C25 | C26 | C31 | C30 | 179.8° | 179.8° |
C25 | C26 | C31 | H31 | 0.2° | 0.0° |
H25 | C25 | C26 | C31 | 36.4° | 179.7° |
H25 | C25 | C26 | C27 | 143.8° | 0.0° |
C31 | C26 | C27 | C28 | 0.1° | 0.2° |
C31 | C26 | C27 | H27 | 180.0° | 179.8° |
C26 | C31 | C30 | C29 | 0.1° | 0.5° |
C26 | C31 | C30 | H31 | 180.0° | 179.8° |
C26 | C31 | C30 | H30 | 179.9° | 179.8° |
C26 | C27 | C28 | H27 | 180.0° | 180.0° |
C26 | C27 | C28 | C29 | 0.2° | 0.0° |
C26 | C27 | C28 | H28 | 179.8° | 180.0° |
C27 | C26 | C31 | C30 | 0.0° | 0.5° |
C27 | C26 | C31 | H31 | 180.0° | 179.7° |
C27 | C28 | C29 | H28 | 180.0° | 180.0° |
C27 | C28 | C29 | C30 | 0.2° | 0.0° |
C27 | C28 | C29 | H29 | 179.7° | 179.9° |
H27 | C27 | C28 | C29 | 179.9° | 180.0° |
H27 | C27 | C28 | H28 | 0.2° | 0.0° |
C28 | C29 | C30 | H29 | 180.0° | 179.9° |
C28 | C29 | C30 | C31 | 0.2° | 0.3° |
C28 | C29 | C30 | H30 | 179.8° | 180.0° |
H28 | C28 | C29 | C30 | 179.7° | 180.0° |
H28 | C28 | C29 | H29 | 0.3° | 0.1° |
C29 | C30 | C31 | H30 | 180.0° | 179.7° |
C29 | C30 | C31 | H31 | 179.9° | 179.7° |
H29 | C29 | C30 | C31 | 179.8° | 179.8° |
H29 | C29 | C30 | H30 | 0.2° | 0.1° |
H30 | C30 | C31 | H31 | 0.1° | 0.0° |