333
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C36 | C31 | doub | 1.40Å | 1.41Å | Aromatic |
C36 | C35 | sing | 1.38Å | 1.41Å | Aromatic |
C36 | H36 | sing | 1.08Å | 1.08Å | |
C35 | O39 | sing | 1.36Å | 1.36Å | |
C35 | C34 | doub | 1.38Å | 1.40Å | Aromatic |
O39 | C38 | sing | 1.44Å | 1.43Å | |
C38 | O37 | sing | 1.44Å | 1.44Å | |
C38 | H381 | sing | 1.10Å | 1.10Å | |
C38 | H382 | sing | 1.10Å | 1.10Å | |
O37 | C34 | sing | 1.36Å | 1.36Å | |
C34 | C33 | sing | 1.38Å | 1.41Å | Aromatic |
C33 | C32 | doub | 1.40Å | 1.40Å | Aromatic |
C33 | H33 | sing | 1.08Å | 1.08Å | |
C32 | C31 | sing | 1.41Å | 1.40Å | Aromatic |
C32 | H32 | sing | 1.09Å | 1.08Å | |
C31 | O28 | sing | 1.36Å | 1.38Å | |
O28 | C23 | sing | 1.38Å | 1.38Å | |
C23 | C24 | doub | 1.37Å | 1.40Å | Aromatic |
C23 | N22 | sing | 1.34Å | 1.36Å | Aromatic |
N22 | C21 | doub | 1.35Å | 1.36Å | Aromatic |
C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C25 | N26 | doub | 1.35Å | 1.33Å | Aromatic |
C25 | H25 | sing | 1.08Å | 1.08Å | |
N26 | C21 | sing | 1.35Å | 1.36Å | Aromatic |
C21 | O17 | sing | 1.38Å | 1.37Å | |
O17 | C14 | sing | 1.38Å | 1.37Å | |
C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
C15 | H15 | sing | 1.09Å | 1.08Å | |
C16 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
C16 | H16 | sing | 1.09Å | 1.08Å | |
C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
C13 | H13 | sing | 1.09Å | 1.08Å | |
C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
C12 | H12 | sing | 1.09Å | 1.08Å | |
C11 | N3 | sing | 1.38Å | 1.35Å | Aromatic |
N3 | C4 | sing | 1.37Å | 1.34Å | Aromatic |
N3 | C2 | sing | 1.37Å | 1.33Å | Aromatic |
C4 | C5 | doub | 1.37Å | 1.33Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | NFE | sing | 1.37Å | 1.33Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
NFE | C2 | doub | 1.31Å | 1.32Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C31 | C36 | C35 | 120.5° | 117.6° |
C31 | C36 | H36 | 119.8° | 121.1° |
C36 | C31 | C32 | 119.6° | 120.6° |
C36 | C31 | O28 | 121.0° | 119.8° |
C35 | C36 | H36 | 119.8° | 121.2° |
C36 | C35 | O39 | 130.9° | 125.9° |
C36 | C35 | C34 | 119.8° | 121.8° |
O39 | C35 | C34 | 109.3° | 112.3° |
C35 | O39 | C38 | 106.7° | 101.0° |
C35 | C34 | O37 | 109.2° | 112.3° |
C35 | C34 | C33 | 119.8° | 121.8° |
O39 | C38 | O37 | 106.8° | 113.3° |
O39 | C38 | H381 | 110.4° | 108.7° |
O39 | C38 | H382 | 111.0° | 108.7° |
O37 | C38 | H381 | 110.4° | 108.7° |
O37 | C38 | H382 | 111.0° | 108.6° |
C38 | O37 | C34 | 106.4° | 101.0° |
H381 | C38 | H382 | 107.4° | 108.8° |
O37 | C34 | C33 | 131.0° | 125.9° |
C34 | C33 | C32 | 120.5° | 117.6° |
C34 | C33 | H33 | 119.7° | 121.5° |
C32 | C33 | H33 | 119.7° | 120.9° |
C33 | C32 | C31 | 119.9° | 120.7° |
C33 | C32 | H32 | 120.0° | 119.4° |
C31 | C32 | H32 | 120.0° | 119.9° |
C32 | C31 | O28 | 119.3° | 119.6° |
C31 | O28 | C23 | 115.2° | 117.7° |
O28 | C23 | C24 | 118.9° | 118.7° |
O28 | C23 | N22 | 121.8° | 116.5° |
C24 | C23 | N22 | 119.3° | 124.9° |
C23 | C24 | C25 | 118.5° | 115.1° |
C23 | C24 | H24 | 120.7° | 123.1° |
C23 | N22 | C21 | 120.8° | 114.3° |
N22 | C21 | N26 | 120.1° | 127.0° |
N22 | C21 | O17 | 121.1° | 116.5° |
C25 | C24 | H24 | 120.8° | 121.7° |
C24 | C25 | N26 | 120.1° | 123.7° |
C24 | C25 | H25 | 119.9° | 121.0° |
N26 | C25 | H25 | 120.0° | 115.3° |
C25 | N26 | C21 | 121.2° | 115.0° |
N26 | C21 | O17 | 118.9° | 116.5° |
C21 | O17 | C14 | 113.5° | 117.2° |
O17 | C14 | C15 | 120.8° | 119.4° |
O17 | C14 | C13 | 119.5° | 119.4° |
C15 | C14 | C13 | 119.7° | 121.2° |
C14 | C15 | C16 | 120.1° | 119.4° |
C14 | C15 | H15 | 120.0° | 121.0° |
C14 | C13 | C12 | 120.2° | 119.4° |
C14 | C13 | H13 | 119.9° | 121.0° |
C16 | C15 | H15 | 119.9° | 119.6° |
C15 | C16 | C11 | 120.3° | 120.0° |
C15 | C16 | H16 | 119.9° | 119.2° |
C11 | C16 | H16 | 119.8° | 120.8° |
C16 | C11 | C12 | 119.2° | 120.0° |
C16 | C11 | N3 | 120.8° | 120.0° |
C12 | C13 | H13 | 119.9° | 119.6° |
C13 | C12 | C11 | 120.6° | 120.0° |
C13 | C12 | H12 | 119.7° | 119.3° |
C11 | C12 | H12 | 119.7° | 120.7° |
C12 | C11 | N3 | 120.0° | 120.0° |
C11 | N3 | C4 | 127.1° | 126.6° |
C11 | N3 | C2 | 125.8° | 126.6° |
C4 | N3 | C2 | 107.1° | 106.8° |
N3 | C4 | C5 | 108.0° | 105.2° |
N3 | C4 | H4 | 126.0° | 122.5° |
N3 | C2 | NFE | 109.1° | 112.1° |
N3 | C2 | H2 | 125.5° | 122.4° |
C5 | C4 | H4 | 126.0° | 132.3° |
C4 | C5 | NFE | 108.3° | 111.2° |
C4 | C5 | H5 | 125.8° | 127.6° |
NFE | C5 | H5 | 125.9° | 121.3° |
C5 | NFE | C2 | 107.6° | 104.7° |
NFE | C2 | H2 | 125.5° | 125.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C31 | C36 | C35 | H36 | 180.0° | 180.0° |
C31 | C36 | C35 | O39 | 177.8° | 180.0° |
C31 | C36 | C35 | C34 | 0.4° | 0.0° |
C36 | C31 | C32 | C33 | 0.5° | 0.0° |
C36 | C31 | C32 | O28 | 176.6° | 180.0° |
C36 | C31 | C32 | H32 | 179.5° | 180.0° |
C36 | C31 | O28 | C23 | 41.5° | 90.0° |
C36 | C35 | O39 | C34 | 178.3° | 180.0° |
C36 | C35 | O39 | C38 | 173.8° | 180.0° |
C36 | C35 | C34 | O37 | 177.3° | 180.0° |
C36 | C35 | C34 | C33 | 0.6° | 0.0° |
C35 | C36 | C31 | C32 | 0.2° | 0.0° |
C35 | C36 | C31 | O28 | 176.3° | 180.0° |
H36 | C36 | C35 | O39 | 2.2° | 0.0° |
H36 | C36 | C35 | C34 | 179.7° | 180.0° |
H36 | C36 | C31 | C32 | 179.8° | 180.0° |
H36 | C36 | C31 | O28 | 3.7° | 0.0° |
C35 | O39 | C38 | O37 | 11.0° | 0.1° |
C35 | O39 | C38 | H381 | 131.0° | 120.8° |
C35 | O39 | C38 | H382 | 110.1° | 120.9° |
O39 | C35 | C34 | O37 | 4.1° | 0.0° |
O39 | C35 | C34 | C33 | 177.9° | 180.0° |
C34 | C35 | O39 | C38 | 4.5° | 0.0° |
C35 | C34 | O37 | C38 | 10.9° | 0.0° |
C35 | C34 | O37 | C33 | 177.6° | 180.0° |
C35 | C34 | C33 | C32 | 0.3° | 0.0° |
C35 | C34 | C33 | H33 | 179.7° | 179.9° |
O39 | C38 | O37 | H381 | 120.0° | 121.0° |
O39 | C38 | O37 | H382 | 121.1° | 120.9° |
O39 | C38 | H381 | H382 | 121.1° | 118.2° |
O39 | C38 | O37 | C34 | 13.5° | 0.1° |
O37 | C38 | H381 | H382 | 121.1° | 118.1° |
C38 | O37 | C34 | C33 | 171.5° | 180.0° |
H381 | C38 | O37 | C34 | 133.5° | 120.9° |
H382 | C38 | O37 | C34 | 107.6° | 120.9° |
O37 | C34 | C33 | C32 | 177.1° | 179.9° |
O37 | C34 | C33 | H33 | 2.9° | 0.0° |
C34 | C33 | C32 | H33 | 180.0° | 179.9° |
C34 | C33 | C32 | C31 | 0.2° | 0.0° |
C34 | C33 | C32 | H32 | 179.7° | 180.0° |
C33 | C32 | C31 | H32 | 180.0° | 180.0° |
C33 | C32 | C31 | O28 | 176.1° | 180.0° |
H33 | C33 | C32 | C31 | 179.7° | 179.9° |
H33 | C33 | C32 | H32 | 0.3° | 0.1° |
C32 | C31 | O28 | C23 | 142.0° | 90.0° |
H32 | C32 | C31 | O28 | 3.9° | 0.0° |
C31 | O28 | C23 | C24 | 166.7° | 180.0° |
C31 | O28 | C23 | N22 | 12.6° | 0.0° |
O28 | C23 | C24 | N22 | 179.3° | 180.0° |
O28 | C23 | N22 | C21 | 178.6° | 180.0° |
O28 | C23 | C24 | C25 | 179.0° | 180.0° |
O28 | C23 | C24 | H24 | 1.0° | 0.0° |
C24 | C23 | N22 | C21 | 0.7° | 0.1° |
C23 | C24 | C25 | H24 | 180.0° | 180.0° |
C23 | C24 | C25 | N26 | 0.1° | 0.0° |
C23 | C24 | C25 | H25 | 179.9° | 180.0° |
N22 | C23 | C24 | C25 | 0.3° | 0.0° |
N22 | C23 | C24 | H24 | 179.6° | 180.0° |
C23 | N22 | C21 | N26 | 0.7° | 0.1° |
C23 | N22 | C21 | O17 | 178.4° | 180.0° |
N22 | C21 | N26 | C25 | 0.5° | 0.0° |
N22 | C21 | N26 | O17 | 179.1° | 179.9° |
N22 | C21 | O17 | C14 | 25.8° | 0.0° |
C24 | C25 | N26 | H25 | 180.0° | 180.0° |
C24 | C25 | N26 | C21 | 0.1° | 0.0° |
H24 | C24 | C25 | N26 | 179.9° | 180.0° |
H24 | C24 | C25 | H25 | 0.1° | 0.0° |
C25 | N26 | C21 | O17 | 178.6° | 180.0° |
H25 | C25 | N26 | C21 | 179.8° | 180.0° |
N26 | C21 | O17 | C14 | 153.4° | 180.0° |
C21 | O17 | C14 | C15 | 84.0° | 90.0° |
C21 | O17 | C14 | C13 | 97.3° | 90.0° |
O17 | C14 | C15 | C13 | 178.7° | 179.9° |
O17 | C14 | C15 | C16 | 178.5° | 179.9° |
O17 | C14 | C15 | H15 | 1.5° | 0.0° |
O17 | C14 | C13 | C12 | 178.3° | 179.9° |
O17 | C14 | C13 | H13 | 1.8° | 0.1° |
C14 | C15 | C16 | H15 | 180.0° | 180.0° |
C14 | C15 | C16 | C11 | 0.3° | 0.0° |
C14 | C15 | C16 | H16 | 179.7° | 179.9° |
C15 | C14 | C13 | C12 | 0.5° | 0.0° |
C15 | C14 | C13 | H13 | 179.5° | 180.0° |
C13 | C14 | C15 | C16 | 0.2° | 0.0° |
C13 | C14 | C15 | H15 | 179.8° | 180.0° |
C14 | C13 | C12 | H13 | 180.0° | 180.0° |
C14 | C13 | C12 | C11 | 0.1° | 0.0° |
C14 | C13 | C12 | H12 | 179.9° | 180.0° |
C15 | C16 | C11 | H16 | 180.0° | 179.9° |
C15 | C16 | C11 | C12 | 0.6° | 0.0° |
C15 | C16 | C11 | N3 | 178.7° | 180.0° |
H15 | C15 | C16 | C11 | 179.6° | 179.9° |
H15 | C15 | C16 | H16 | 0.4° | 0.0° |
C16 | C11 | C12 | C13 | 0.4° | 0.0° |
C16 | C11 | C12 | N3 | 179.4° | 180.0° |
C16 | C11 | C12 | H12 | 179.6° | 180.0° |
C16 | C11 | N3 | C4 | 1.7° | 0.0° |
C16 | C11 | N3 | C2 | 179.0° | 180.0° |
H16 | C16 | C11 | C12 | 179.3° | 179.9° |
H16 | C16 | C11 | N3 | 1.3° | 0.1° |
C13 | C12 | C11 | H12 | 180.0° | 179.9° |
C13 | C12 | C11 | N3 | 179.0° | 180.0° |
H13 | C13 | C12 | C11 | 179.9° | 180.0° |
H13 | C13 | C12 | H12 | 0.1° | 0.1° |
C12 | C11 | N3 | C4 | 178.9° | 180.0° |
C12 | C11 | N3 | C2 | 0.3° | 0.1° |
H12 | C12 | C11 | N3 | 1.1° | 0.1° |
C11 | N3 | C4 | C2 | 179.4° | 180.0° |
C11 | N3 | C4 | C5 | 179.5° | 179.9° |
C11 | N3 | C4 | H4 | 0.5° | 0.1° |
C11 | N3 | C2 | NFE | 179.7° | 179.9° |
C11 | N3 | C2 | H2 | 0.3° | 0.0° |
N3 | C4 | C5 | H4 | 180.0° | 180.0° |
N3 | C4 | C5 | NFE | 0.0° | 0.0° |
N3 | C4 | C5 | H5 | 179.9° | 180.0° |
C4 | N3 | C2 | NFE | 0.3° | 0.0° |
C4 | N3 | C2 | H2 | 179.7° | 180.0° |
C2 | N3 | C4 | C5 | 0.1° | 0.0° |
C2 | N3 | C4 | H4 | 179.9° | 179.9° |
N3 | C2 | NFE | C5 | 0.3° | 0.0° |
N3 | C2 | NFE | H2 | 180.0° | 179.9° |
C4 | C5 | NFE | H5 | 180.0° | 180.0° |
C4 | C5 | NFE | C2 | 0.2° | 0.0° |
H4 | C4 | C5 | NFE | 179.9° | 179.9° |
H4 | C4 | C5 | H5 | 0.1° | 0.0° |
C5 | NFE | C2 | H2 | 179.7° | 179.9° |
H5 | C5 | NFE | C2 | 179.8° | 180.0° |