28O
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | O11 | sing | 1.43Å | 1.43Å | |
C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
O11 | C4 | sing | 1.36Å | 1.37Å | |
C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
O15 | C14 | doub | 1.22Å | 1.24Å | |
C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C7 | sing | 1.51Å | 1.55Å | |
C10 | C7 | sing | 1.53Å | 1.54Å | |
C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C1 | C13 | sing | 1.48Å | 1.49Å | |
C14 | C13 | sing | 1.42Å | 1.46Å | |
C14 | N16 | sing | 1.35Å | 1.40Å | |
C7 | C9 | sing | 1.53Å | 1.53Å | |
C7 | C8 | sing | 1.53Å | 1.54Å | |
C13 | C20 | doub | 1.39Å | 1.38Å | |
N16 | C18 | sing | 1.36Å | 1.36Å | |
C20 | C19 | sing | 1.40Å | 1.41Å | |
C18 | C19 | doub | 1.35Å | 1.36Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
N16 | H17 | sing | 0.97Å | 1.00Å | |
C18 | H16 | sing | 1.08Å | 1.08Å | |
C19 | H18 | sing | 1.08Å | 1.08Å | |
C20 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | O11 | C4 | 118.3° | 117.0° |
O11 | C12 | H13 | 109.5° | 109.5° |
O11 | C12 | H14 | 109.5° | 109.5° |
O11 | C12 | H15 | 109.5° | 109.5° |
C4 | C3 | C2 | 119.6° | 120.1° |
C3 | C4 | O11 | 122.8° | 119.9° |
C3 | C4 | C5 | 121.1° | 120.2° |
C4 | C3 | H2 | 120.2° | 119.9° |
C3 | C2 | C1 | 120.7° | 119.9° |
C3 | C2 | H1 | 119.6° | 120.1° |
C2 | C3 | H2 | 120.2° | 120.0° |
O11 | C4 | C5 | 116.0° | 119.9° |
C4 | C5 | C6 | 117.7° | 120.0° |
C4 | C5 | C7 | 123.9° | 120.0° |
C2 | C1 | C6 | 119.0° | 119.9° |
C2 | C1 | C13 | 121.1° | 120.1° |
C1 | C2 | H1 | 119.6° | 120.0° |
O15 | C14 | C13 | 125.9° | 120.1° |
O15 | C14 | N16 | 120.0° | 120.1° |
C6 | C5 | C7 | 118.4° | 120.0° |
C5 | C6 | C1 | 121.8° | 119.9° |
C5 | C6 | H3 | 119.1° | 120.0° |
C5 | C7 | C10 | 112.5° | 109.5° |
C5 | C7 | C9 | 110.7° | 109.5° |
C5 | C7 | C8 | 111.1° | 109.5° |
C10 | C7 | C9 | 108.8° | 109.5° |
C10 | C7 | C8 | 106.6° | 109.5° |
C7 | C10 | H10 | 109.5° | 109.5° |
C7 | C10 | H11 | 109.4° | 109.5° |
C7 | C10 | H12 | 109.4° | 109.5° |
C6 | C1 | C13 | 119.8° | 120.0° |
C1 | C6 | H3 | 119.1° | 120.1° |
C1 | C13 | C14 | 118.6° | 120.5° |
C1 | C13 | C20 | 121.2° | 120.5° |
C13 | C14 | N16 | 114.1° | 119.8° |
C14 | C13 | C20 | 120.2° | 119.0° |
C14 | N16 | C18 | 124.8° | 121.0° |
C14 | N16 | H17 | 117.6° | 119.5° |
C9 | C7 | C8 | 106.9° | 109.5° |
C7 | C9 | H7 | 109.5° | 109.5° |
C7 | C9 | H8 | 109.5° | 109.4° |
C7 | C9 | H9 | 109.5° | 109.5° |
C7 | C8 | H4 | 109.5° | 109.5° |
C7 | C8 | H5 | 109.5° | 109.5° |
C7 | C8 | H6 | 109.5° | 109.5° |
C13 | C20 | C19 | 121.6° | 119.0° |
C13 | C20 | H19 | 119.2° | 120.5° |
N16 | C18 | C19 | 120.7° | 121.1° |
C18 | N16 | H17 | 117.6° | 119.5° |
N16 | C18 | H16 | 119.7° | 119.4° |
C20 | C19 | C18 | 118.7° | 120.1° |
C20 | C19 | H18 | 120.7° | 119.9° |
C19 | C20 | H19 | 119.2° | 120.5° |
C19 | C18 | H16 | 119.6° | 119.5° |
C18 | C19 | H18 | 120.6° | 120.0° |
H4 | C8 | H5 | 109.5° | 109.5° |
H4 | C8 | H6 | 109.5° | 109.5° |
H5 | C8 | H6 | 109.5° | 109.5° |
H7 | C9 | H8 | 109.5° | 109.4° |
H7 | C9 | H9 | 109.5° | 109.5° |
H8 | C9 | H9 | 109.5° | 109.5° |
H10 | C10 | H11 | 109.5° | 109.4° |
H10 | C10 | H12 | 109.5° | 109.4° |
H11 | C10 | H12 | 109.5° | 109.5° |
H13 | C12 | H14 | 109.5° | 109.4° |
H13 | C12 | H15 | 109.5° | 109.4° |
H14 | C12 | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | O11 | C4 | C3 | 2.1° | 0.0° |
C12 | O11 | C4 | C5 | 172.9° | 180.0° |
O11 | C12 | H13 | H14 | 120.0° | 120.0° |
O11 | C12 | H13 | H15 | 120.0° | 120.0° |
O11 | C12 | H14 | H15 | 120.0° | 120.0° |
C4 | C3 | C2 | H2 | 180.0° | 180.0° |
C3 | C4 | O11 | C5 | 175.0° | 180.0° |
C4 | C3 | C2 | C1 | 0.3° | 0.0° |
C3 | C4 | C5 | C6 | 3.1° | 0.0° |
C3 | C4 | C5 | C7 | 178.9° | 180.0° |
C4 | C3 | C2 | H1 | 179.8° | 179.9° |
C2 | C3 | C4 | O11 | 171.6° | 180.0° |
C2 | C3 | C4 | C5 | 3.2° | 0.0° |
C3 | C2 | C1 | H1 | 180.0° | 180.0° |
C3 | C2 | C1 | C6 | 2.6° | 0.0° |
C3 | C2 | C1 | C13 | 174.3° | 179.7° |
O11 | C4 | C5 | C6 | 172.0° | 180.0° |
O11 | C4 | C5 | C7 | 6.0° | 0.0° |
O11 | C4 | C3 | H2 | 8.5° | 0.0° |
C4 | O11 | C12 | H13 | 180.0° | 60.0° |
C4 | O11 | C12 | H14 | 60.0° | 180.0° |
C4 | O11 | C12 | H15 | 60.0° | 60.0° |
C4 | C5 | C6 | C7 | 178.1° | 180.0° |
C4 | C5 | C7 | C10 | 49.3° | 60.0° |
C4 | C5 | C6 | C1 | 0.1° | 0.0° |
C4 | C5 | C7 | C9 | 72.6° | 180.0° |
C4 | C5 | C7 | C8 | 168.7° | 60.0° |
C5 | C4 | C3 | H2 | 176.8° | 180.0° |
C4 | C5 | C6 | H3 | 179.9° | 179.7° |
C2 | C1 | C6 | C5 | 2.7° | 0.0° |
C2 | C1 | C6 | C13 | 176.9° | 179.7° |
C2 | C1 | C13 | C14 | 41.6° | 115.5° |
C2 | C1 | C13 | C20 | 140.4° | 64.7° |
C1 | C2 | C3 | H2 | 179.7° | 180.0° |
C2 | C1 | C6 | H3 | 177.3° | 179.7° |
O15 | C14 | C13 | C1 | 0.7° | 0.1° |
O15 | C14 | C13 | N16 | 179.1° | 179.9° |
O15 | C14 | C13 | C20 | 178.7° | 179.8° |
O15 | C14 | N16 | C18 | 178.7° | 180.0° |
O15 | C14 | N16 | H17 | 1.3° | 0.1° |
C6 | C5 | C7 | C10 | 132.6° | 120.0° |
C5 | C6 | C1 | H3 | 180.0° | 179.7° |
C5 | C6 | C1 | C13 | 174.2° | 179.8° |
C6 | C5 | C7 | C9 | 105.4° | 0.0° |
C6 | C5 | C7 | C8 | 13.2° | 120.0° |
C5 | C7 | C10 | C9 | 123.1° | 120.0° |
C5 | C7 | C10 | C8 | 122.0° | 120.0° |
C7 | C5 | C6 | C1 | 178.3° | 180.0° |
C5 | C7 | C9 | C8 | 121.2° | 120.0° |
C7 | C5 | C6 | H3 | 1.7° | 0.3° |
C5 | C7 | C8 | H4 | 180.0° | 60.0° |
C5 | C7 | C8 | H5 | 60.0° | 180.0° |
C5 | C7 | C8 | H6 | 60.0° | 60.0° |
C5 | C7 | C9 | H7 | 180.0° | 60.0° |
C5 | C7 | C9 | H8 | 60.0° | 180.0° |
C5 | C7 | C9 | H9 | 60.0° | 60.1° |
C5 | C7 | C10 | H10 | 180.0° | 59.9° |
C5 | C7 | C10 | H11 | 60.0° | 179.9° |
C5 | C7 | C10 | H12 | 60.0° | 60.0° |
C10 | C7 | C9 | C8 | 114.7° | 120.0° |
C10 | C7 | C8 | H4 | 57.1° | 180.0° |
C10 | C7 | C8 | H5 | 62.9° | 60.0° |
C10 | C7 | C8 | H6 | 177.1° | 60.0° |
C10 | C7 | C9 | H7 | 55.9° | 60.0° |
C10 | C7 | C9 | H8 | 175.9° | 60.0° |
C10 | C7 | C9 | H9 | 64.1° | 179.9° |
C7 | C10 | H10 | H11 | 120.0° | 120.0° |
C7 | C10 | H10 | H12 | 120.0° | 120.0° |
C7 | C10 | H11 | H12 | 120.0° | 120.1° |
C6 | C1 | C13 | C14 | 135.3° | 64.8° |
C6 | C1 | C13 | C20 | 42.7° | 115.1° |
C6 | C1 | C2 | H1 | 177.3° | 180.0° |
C1 | C13 | C14 | C20 | 178.0° | 179.8° |
C1 | C13 | C14 | N16 | 178.4° | 180.0° |
C1 | C13 | C20 | C19 | 177.9° | 179.8° |
C13 | C1 | C2 | H1 | 5.8° | 0.3° |
C13 | C1 | C6 | H3 | 5.7° | 0.0° |
C1 | C13 | C20 | H19 | 2.1° | 0.1° |
C13 | C14 | N16 | C18 | 0.4° | 0.0° |
C14 | C13 | C20 | C19 | 0.0° | 0.4° |
C13 | C14 | N16 | H17 | 179.6° | 180.0° |
C14 | C13 | C20 | H19 | 179.9° | 179.8° |
N16 | C14 | C13 | C20 | 0.4° | 0.2° |
C14 | N16 | C18 | H17 | 180.0° | 180.0° |
C14 | N16 | C18 | C19 | 0.0° | 0.0° |
C14 | N16 | C18 | H16 | 180.0° | 180.0° |
C9 | C7 | C8 | H4 | 59.1° | 60.0° |
C9 | C7 | C8 | H5 | 179.1° | 60.0° |
C9 | C7 | C8 | H6 | 60.9° | 180.0° |
C7 | C9 | H7 | H8 | 120.0° | 119.9° |
C7 | C9 | H7 | H9 | 120.0° | 120.0° |
C7 | C9 | H8 | H9 | 120.0° | 120.0° |
C9 | C7 | C10 | H10 | 57.0° | 179.9° |
C9 | C7 | C10 | H11 | 63.0° | 60.1° |
C9 | C7 | C10 | H12 | 176.9° | 60.0° |
C7 | C8 | H4 | H5 | 120.0° | 120.0° |
C7 | C8 | H4 | H6 | 120.0° | 120.0° |
C7 | C8 | H5 | H6 | 120.0° | 120.0° |
C8 | C7 | C9 | H7 | 58.8° | 180.0° |
C8 | C7 | C9 | H8 | 61.2° | 60.0° |
C8 | C7 | C9 | H9 | 178.8° | 59.9° |
C8 | C7 | C10 | H10 | 58.0° | 60.0° |
C8 | C7 | C10 | H11 | 178.0° | 60.0° |
C8 | C7 | C10 | H12 | 62.0° | 179.9° |
C13 | C20 | C19 | H19 | 180.0° | 179.9° |
C13 | C20 | C19 | C18 | 0.5° | 0.4° |
C13 | C20 | C19 | H18 | 179.6° | 179.8° |
N16 | C18 | C19 | C20 | 0.4° | 0.2° |
N16 | C18 | C19 | H16 | 180.0° | 180.0° |
N16 | C18 | C19 | H18 | 179.6° | 180.0° |
C20 | C19 | C18 | H18 | 180.0° | 179.8° |
C20 | C19 | C18 | H16 | 179.6° | 179.8° |
C19 | C18 | N16 | H17 | 180.0° | 180.0° |
C18 | C19 | C20 | H19 | 179.5° | 179.7° |
H1 | C2 | C3 | H2 | 0.2° | 0.1° |
H4 | C8 | H5 | H6 | 120.0° | 120.0° |
H7 | C9 | H8 | H9 | 120.0° | 120.1° |
H10 | C10 | H11 | H12 | 120.0° | 119.9° |
H13 | C12 | H14 | H15 | 120.0° | 119.9° |
H17 | N16 | C18 | H16 | 0.0° | 0.0° |
H16 | C18 | C19 | H18 | 0.4° | 0.0° |
H18 | C19 | C20 | H19 | 0.5° | 0.1° |