JDX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C23 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
C13 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
C13 | C2 | sing | 1.48Å | 1.47Å | |
C30 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
C30 | C29 | doub | 1.40Å | 1.38Å | Aromatic |
C30 | C31 | sing | 1.47Å | 1.49Å | |
C5 | C4 | sing | 1.51Å | 1.49Å | |
C18 | C19 | sing | 1.51Å | 1.49Å | |
C22 | C21 | sing | 1.51Å | 1.50Å | |
C25 | C29 | sing | 1.39Å | 1.38Å | Aromatic |
C29 | O28 | sing | 1.36Å | 1.38Å | |
C8 | O11 | sing | 1.36Å | 1.39Å | |
C2 | N3 | sing | 1.35Å | 1.37Å | |
C2 | O1 | doub | 1.22Å | 1.22Å | |
C31 | O33 | doub | 1.22Å | 1.26Å | |
C31 | O32 | sing | 1.35Å | 1.26Å | |
C27 | O28 | sing | 1.43Å | 1.42Å | |
C12 | O11 | sing | 1.43Å | 1.42Å | |
C4 | N3 | sing | 1.47Å | 1.44Å | |
C19 | N20 | sing | 1.47Å | 1.48Å | |
C21 | N20 | sing | 1.47Å | 1.50Å | |
N20 | C20 | sing | 1.47Å | 1.49Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C4 | H41C | sing | 1.09Å | 1.10Å | |
C4 | H42C | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
N3 | H3 | sing | 0.97Å | 1.00Å | |
O32 | H32 | sing | 0.97Å | 0.95Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
C27 | H272 | sing | 1.09Å | 1.10Å | |
C27 | H273 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C12 | H123 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C20 | H203 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C15 | C14 | 120.2° | 120.1° |
C15 | C16 | C17 | 120.1° | 120.3° |
C16 | C15 | H15 | 119.9° | 119.9° |
C15 | C16 | H16 | 119.9° | 119.8° |
C15 | C14 | C13 | 119.2° | 119.9° |
C14 | C15 | H15 | 119.9° | 120.0° |
C15 | C14 | H14 | 120.4° | 120.1° |
C16 | C17 | C18 | 120.2° | 120.2° |
C17 | C16 | H16 | 120.0° | 119.9° |
C16 | C17 | H17 | 119.9° | 120.0° |
C14 | C13 | C18 | 121.1° | 119.7° |
C14 | C13 | C2 | 119.0° | 120.2° |
C13 | C14 | H14 | 120.4° | 120.1° |
C17 | C18 | C13 | 119.2° | 119.8° |
C17 | C18 | C19 | 120.0° | 120.1° |
C18 | C17 | H17 | 119.9° | 119.8° |
C24 | C23 | C22 | 121.3° | 120.3° |
C23 | C24 | C25 | 119.5° | 120.4° |
C24 | C23 | H23 | 119.3° | 119.8° |
C23 | C24 | H24 | 120.2° | 119.8° |
C23 | C22 | C30 | 119.5° | 119.9° |
C23 | C22 | C21 | 117.7° | 120.1° |
C22 | C23 | H23 | 119.4° | 119.9° |
C7 | C6 | C5 | 120.6° | 120.1° |
C6 | C7 | C8 | 119.2° | 119.9° |
C7 | C6 | H6 | 119.7° | 119.9° |
C6 | C7 | H7 | 120.4° | 120.1° |
C6 | C5 | C10 | 119.8° | 120.1° |
C6 | C5 | C4 | 120.5° | 120.0° |
C5 | C6 | H6 | 119.7° | 120.0° |
C9 | C10 | C5 | 120.1° | 120.0° |
C10 | C9 | C8 | 119.8° | 120.0° |
C9 | C10 | H10 | 119.9° | 120.0° |
C10 | C9 | H9 | 120.1° | 120.0° |
C10 | C5 | C4 | 119.8° | 119.9° |
C5 | C10 | H10 | 120.0° | 120.0° |
C24 | C25 | C29 | 119.3° | 120.1° |
C25 | C24 | H24 | 120.3° | 119.8° |
C24 | C25 | H25 | 120.3° | 119.9° |
C7 | C8 | C9 | 120.6° | 119.9° |
C7 | C8 | O11 | 122.3° | 120.1° |
C8 | C7 | H7 | 120.4° | 120.0° |
C9 | C8 | O11 | 117.1° | 120.0° |
C8 | C9 | H9 | 120.1° | 120.0° |
C18 | C13 | C2 | 120.0° | 120.1° |
C13 | C18 | C19 | 120.8° | 120.0° |
C13 | C2 | N3 | 113.9° | 120.0° |
C13 | C2 | O1 | 120.5° | 120.1° |
C22 | C30 | C29 | 118.5° | 119.6° |
C22 | C30 | C31 | 121.8° | 120.2° |
C30 | C22 | C21 | 122.8° | 120.0° |
C29 | C30 | C31 | 119.6° | 120.2° |
C30 | C29 | C25 | 121.8° | 119.7° |
C30 | C29 | O28 | 118.6° | 120.1° |
C30 | C31 | O33 | 119.5° | 120.0° |
C30 | C31 | O32 | 115.4° | 120.0° |
C5 | C4 | N3 | 111.8° | 109.5° |
C5 | C4 | H41C | 108.9° | 109.5° |
C5 | C4 | H42C | 108.9° | 109.5° |
C18 | C19 | N20 | 114.0° | 109.5° |
C18 | C19 | H191 | 108.3° | 109.5° |
C18 | C19 | H192 | 108.3° | 109.4° |
C22 | C21 | N20 | 110.9° | 109.5° |
C22 | C21 | H211 | 109.1° | 109.4° |
C22 | C21 | H212 | 109.1° | 109.4° |
C25 | C29 | O28 | 119.6° | 120.2° |
C29 | C25 | H25 | 120.3° | 120.0° |
C29 | O28 | C27 | 109.3° | 117.0° |
C8 | O11 | C12 | 109.4° | 117.0° |
N3 | C2 | O1 | 125.6° | 120.0° |
C2 | N3 | C4 | 120.1° | 120.0° |
C2 | N3 | H3 | 120.0° | 120.0° |
O33 | C31 | O32 | 125.1° | 120.0° |
C31 | O32 | H32 | 109.5° | 117.0° |
O28 | C27 | H271 | 109.5° | 109.5° |
O28 | C27 | H272 | 109.5° | 109.5° |
O28 | C27 | H273 | 109.5° | 109.5° |
O11 | C12 | H121 | 109.5° | 109.5° |
O11 | C12 | H122 | 109.4° | 109.5° |
O11 | C12 | H123 | 109.5° | 109.5° |
N3 | C4 | H41C | 108.9° | 109.4° |
N3 | C4 | H42C | 108.9° | 109.5° |
C4 | N3 | H3 | 119.9° | 120.0° |
C19 | N20 | C21 | 115.1° | 111.0° |
C19 | N20 | C20 | 108.1° | 111.0° |
N20 | C19 | H191 | 108.3° | 109.5° |
N20 | C19 | H192 | 108.3° | 109.5° |
C21 | N20 | C20 | 115.6° | 111.0° |
N20 | C21 | H211 | 109.1° | 109.5° |
N20 | C21 | H212 | 109.1° | 109.5° |
N20 | C20 | H201 | 109.5° | 109.5° |
N20 | C20 | H202 | 109.5° | 109.5° |
N20 | C20 | H203 | 109.5° | 109.4° |
H41C | C4 | H42C | 109.4° | 109.5° |
H191 | C19 | H192 | 109.5° | 109.5° |
H211 | C21 | H212 | 109.5° | 109.4° |
H271 | C27 | H272 | 109.5° | 109.4° |
H271 | C27 | H273 | 109.5° | 109.5° |
H272 | C27 | H273 | 109.5° | 109.5° |
H121 | C12 | H122 | 109.5° | 109.4° |
H121 | C12 | H123 | 109.5° | 109.5° |
H122 | C12 | H123 | 109.5° | 109.5° |
H201 | C20 | H202 | 109.4° | 109.5° |
H201 | C20 | H203 | 109.5° | 109.4° |
H202 | C20 | H203 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C15 | C14 | H15 | 180.0° | 179.7° |
C15 | C16 | C17 | H16 | 180.0° | 179.9° |
C16 | C15 | C14 | C13 | 0.1° | 0.1° |
C15 | C16 | C17 | C18 | 0.0° | 0.1° |
C16 | C15 | C14 | H14 | 179.9° | 180.0° |
C15 | C16 | C17 | H17 | 180.0° | 179.9° |
C14 | C15 | C16 | C17 | 0.1° | 0.1° |
C15 | C14 | C13 | H14 | 180.0° | 179.9° |
C15 | C14 | C13 | C18 | 0.0° | 0.0° |
C15 | C14 | C13 | C2 | 179.9° | 180.0° |
C14 | C15 | C16 | H16 | 179.9° | 180.0° |
C16 | C17 | C18 | H17 | 180.0° | 180.0° |
C16 | C17 | C18 | C13 | 0.1° | 0.0° |
C16 | C17 | C18 | C19 | 179.9° | 180.0° |
C17 | C16 | C15 | H15 | 179.9° | 179.8° |
C14 | C13 | C18 | C17 | 0.1° | 0.0° |
C14 | C13 | C18 | C2 | 179.9° | 180.0° |
C14 | C13 | C18 | C19 | 179.9° | 180.0° |
C14 | C13 | C2 | N3 | 55.3° | 0.0° |
C14 | C13 | C2 | O1 | 124.7° | 179.9° |
C13 | C14 | C15 | H15 | 179.9° | 179.8° |
C17 | C18 | C13 | C19 | 179.8° | 179.9° |
C17 | C18 | C13 | C2 | 180.0° | 180.0° |
C17 | C18 | C19 | N20 | 70.5° | 100.0° |
C18 | C17 | C16 | H16 | 180.0° | 180.0° |
C17 | C18 | C19 | H191 | 50.2° | 20.0° |
C17 | C18 | C19 | H192 | 168.8° | 140.0° |
C24 | C23 | C22 | H23 | 180.0° | 179.8° |
C23 | C24 | C25 | H24 | 180.0° | 179.9° |
C24 | C23 | C22 | C30 | 0.3° | 0.0° |
C24 | C23 | C22 | C21 | 179.7° | 180.0° |
C23 | C24 | C25 | C29 | 0.3° | 0.1° |
C23 | C24 | C25 | H25 | 179.7° | 180.0° |
C22 | C23 | C24 | C25 | 0.4° | 0.0° |
C23 | C22 | C30 | C21 | 179.4° | 180.0° |
C23 | C22 | C30 | C29 | 0.0° | 0.0° |
C23 | C22 | C30 | C31 | 179.3° | 180.0° |
C23 | C22 | C21 | N20 | 107.3° | 104.6° |
C22 | C23 | C24 | H24 | 179.6° | 179.9° |
C23 | C22 | C21 | H211 | 132.5° | 135.3° |
C23 | C22 | C21 | H212 | 13.0° | 15.4° |
C7 | C6 | C5 | H6 | 180.0° | 179.7° |
C7 | C6 | C5 | C10 | 0.1° | 0.0° |
C6 | C7 | C8 | H7 | 180.0° | 179.9° |
C6 | C7 | C8 | C9 | 0.2° | 0.0° |
C7 | C6 | C5 | C4 | 179.8° | 180.0° |
C6 | C7 | C8 | O11 | 179.9° | 179.9° |
C6 | C5 | C10 | C9 | 0.1° | 0.0° |
C6 | C5 | C10 | C4 | 179.7° | 180.0° |
C5 | C6 | C7 | C8 | 0.2° | 0.1° |
C6 | C5 | C4 | N3 | 58.7° | 90.0° |
C5 | C6 | C7 | H7 | 179.8° | 180.0° |
C6 | C5 | C10 | H10 | 179.8° | 180.0° |
C6 | C5 | C4 | H41C | 61.6° | 150.1° |
C6 | C5 | C4 | H42C | 179.1° | 30.0° |
C9 | C10 | C5 | H10 | 180.0° | 180.0° |
C10 | C9 | C8 | C7 | 0.3° | 0.0° |
C10 | C9 | C8 | H9 | 180.0° | 179.9° |
C9 | C10 | C5 | C4 | 179.8° | 180.0° |
C10 | C9 | C8 | O11 | 179.9° | 180.0° |
C5 | C10 | C9 | C8 | 0.2° | 0.0° |
C10 | C5 | C4 | N3 | 121.6° | 90.0° |
C10 | C5 | C6 | H6 | 179.9° | 179.7° |
C5 | C10 | C9 | H9 | 179.8° | 179.9° |
C10 | C5 | C4 | H41C | 118.0° | 30.0° |
C10 | C5 | C4 | H42C | 1.2° | 150.0° |
C24 | C25 | C29 | C30 | 0.0° | 0.1° |
C24 | C25 | C29 | H25 | 180.0° | 179.9° |
C24 | C25 | C29 | O28 | 179.7° | 179.9° |
C25 | C24 | C23 | H23 | 179.6° | 179.8° |
C7 | C8 | C9 | O11 | 179.8° | 179.9° |
C7 | C8 | O11 | C12 | 3.0° | 180.0° |
C8 | C7 | C6 | H6 | 179.8° | 179.7° |
C7 | C8 | C9 | H9 | 179.7° | 179.9° |
C9 | C8 | O11 | C12 | 176.8° | 0.1° |
C9 | C8 | C7 | H7 | 179.8° | 179.9° |
C8 | C9 | C10 | H10 | 179.8° | 180.0° |
C18 | C13 | C2 | N3 | 124.6° | 180.0° |
C18 | C13 | C2 | O1 | 55.4° | 0.0° |
C13 | C18 | C19 | N20 | 109.7° | 80.0° |
C18 | C13 | C14 | H14 | 180.0° | 180.0° |
C13 | C18 | C17 | H17 | 179.9° | 180.0° |
C13 | C18 | C19 | H191 | 129.6° | 160.0° |
C13 | C18 | C19 | H192 | 11.0° | 40.1° |
C2 | C13 | C18 | C19 | 0.2° | 0.1° |
C13 | C2 | N3 | O1 | 180.0° | 179.9° |
C13 | C2 | N3 | C4 | 173.7° | 180.0° |
C2 | C13 | C14 | H14 | 0.1° | 0.1° |
C13 | C2 | N3 | H3 | 6.3° | 0.0° |
C22 | C30 | C29 | C31 | 179.3° | 180.0° |
C22 | C30 | C29 | C25 | 0.1° | 0.0° |
C22 | C30 | C29 | O28 | 179.6° | 179.9° |
C22 | C30 | C31 | O33 | 36.0° | 95.5° |
C22 | C30 | C31 | O32 | 141.7° | 84.5° |
C30 | C22 | C21 | N20 | 72.1° | 75.4° |
C30 | C22 | C23 | H23 | 179.7° | 179.8° |
C30 | C22 | C21 | H211 | 48.1° | 44.7° |
C30 | C22 | C21 | H212 | 167.6° | 164.6° |
C29 | C30 | C22 | C21 | 179.4° | 180.0° |
C30 | C29 | C25 | O28 | 179.7° | 180.0° |
C29 | C30 | C31 | O33 | 144.8° | 84.6° |
C29 | C30 | C31 | O32 | 37.6° | 95.5° |
C30 | C29 | O28 | C27 | 167.8° | 180.0° |
C30 | C29 | C25 | H25 | 179.9° | 180.0° |
C31 | C30 | C22 | C21 | 1.3° | 0.0° |
C31 | C30 | C29 | C25 | 179.2° | 180.0° |
C31 | C30 | C29 | O28 | 1.1° | 0.0° |
C30 | C31 | O33 | O32 | 177.4° | 180.0° |
C30 | C31 | O32 | H32 | 177.5° | 179.9° |
C5 | C4 | N3 | C2 | 99.6° | 180.0° |
C5 | C4 | N3 | H41C | 120.3° | 120.0° |
C5 | C4 | N3 | H42C | 120.4° | 120.0° |
C4 | C5 | C6 | H6 | 0.2° | 0.3° |
C4 | C5 | C10 | H10 | 0.2° | 0.0° |
C5 | C4 | H41C | H42C | 119.0° | 120.0° |
C5 | C4 | N3 | H3 | 80.4° | 0.0° |
C18 | C19 | N20 | H191 | 120.7° | 120.0° |
C18 | C19 | N20 | H192 | 120.7° | 120.0° |
C18 | C19 | N20 | C21 | 76.8° | 170.0° |
C18 | C19 | N20 | C20 | 152.2° | 66.0° |
C19 | C18 | C17 | H17 | 0.1° | 0.0° |
C18 | C19 | H191 | H192 | 117.9° | 120.0° |
C22 | C21 | N20 | C19 | 169.5° | 175.6° |
C22 | C21 | N20 | H211 | 120.2° | 120.0° |
C22 | C21 | N20 | H212 | 120.2° | 120.0° |
C22 | C21 | N20 | C20 | 42.2° | 60.4° |
C21 | C22 | C23 | H23 | 0.3° | 0.2° |
C22 | C21 | H211 | H212 | 119.4° | 119.9° |
C25 | C29 | O28 | C27 | 11.8° | 0.1° |
C29 | C25 | C24 | H24 | 179.7° | 180.0° |
O28 | C29 | C25 | H25 | 0.3° | 0.0° |
C29 | O28 | C27 | H271 | 180.0° | 60.1° |
C29 | O28 | C27 | H272 | 60.0° | 180.0° |
C29 | O28 | C27 | H273 | 60.0° | 59.9° |
O11 | C8 | C7 | H7 | 0.1° | 0.0° |
O11 | C8 | C9 | H9 | 0.1° | 0.1° |
C8 | O11 | C12 | H121 | 180.0° | 60.0° |
C8 | O11 | C12 | H122 | 60.0° | 60.0° |
C8 | O11 | C12 | H123 | 60.0° | 180.0° |
C2 | N3 | C4 | H3 | 180.0° | 180.0° |
C2 | N3 | C4 | H41C | 140.0° | 60.0° |
C2 | N3 | C4 | H42C | 20.7° | 60.0° |
O1 | C2 | N3 | C4 | 6.3° | 0.1° |
O1 | C2 | N3 | H3 | 173.7° | 180.0° |
O33 | C31 | O32 | H32 | 0.0° | 0.0° |
O28 | C27 | H271 | H272 | 120.0° | 120.0° |
O28 | C27 | H271 | H273 | 120.0° | 120.0° |
O28 | C27 | H272 | H273 | 120.0° | 120.1° |
O11 | C12 | H121 | H122 | 120.0° | 120.0° |
O11 | C12 | H121 | H123 | 120.0° | 120.0° |
O11 | C12 | H122 | H123 | 120.0° | 120.0° |
N3 | C4 | H41C | H42C | 118.9° | 120.0° |
C19 | N20 | C21 | C20 | 127.3° | 124.0° |
N20 | C19 | H191 | H192 | 117.9° | 120.0° |
C19 | N20 | C21 | H211 | 70.3° | 55.6° |
C19 | N20 | C21 | H212 | 49.3° | 64.4° |
C19 | N20 | C20 | H201 | 180.0° | 63.9° |
C19 | N20 | C20 | H202 | 60.0° | 176.0° |
C19 | N20 | C20 | H203 | 60.0° | 56.0° |
C21 | N20 | C19 | H191 | 162.5° | 70.0° |
C21 | N20 | C19 | H192 | 43.9° | 50.0° |
N20 | C21 | H211 | H212 | 119.3° | 120.0° |
C21 | N20 | C20 | H201 | 49.3° | 60.1° |
C21 | N20 | C20 | H202 | 169.3° | 60.0° |
C21 | N20 | C20 | H203 | 70.7° | 180.0° |
C20 | N20 | C19 | H191 | 31.5° | 54.0° |
C20 | N20 | C19 | H192 | 87.1° | 174.0° |
C20 | N20 | C21 | H211 | 162.4° | 179.6° |
C20 | N20 | C21 | H212 | 78.0° | 59.6° |
N20 | C20 | H201 | H202 | 120.0° | 120.1° |
N20 | C20 | H201 | H203 | 120.0° | 119.9° |
N20 | C20 | H202 | H203 | 120.0° | 120.0° |
H15 | C15 | C16 | H16 | 0.1° | 0.3° |
H15 | C15 | C14 | H14 | 0.1° | 0.3° |
H16 | C16 | C17 | H17 | 0.0° | 0.0° |
H23 | C23 | C24 | H24 | 0.4° | 0.3° |
H24 | C24 | C25 | H25 | 0.3° | 0.1° |
H6 | C6 | C7 | H7 | 0.2° | 0.3° |
H10 | C10 | C9 | H9 | 0.2° | 0.1° |
H41C | C4 | N3 | H3 | 40.0° | 120.0° |
H42C | C4 | N3 | H3 | 159.3° | 120.0° |
H271 | C27 | H272 | H273 | 120.0° | 120.0° |
H121 | C12 | H122 | H123 | 120.0° | 120.0° |
H201 | C20 | H202 | H203 | 120.0° | 120.0° |