06D
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C23 | C22 | sing | 1.55Å | 1.35Å | |
C23 | C24 | sing | 1.55Å | 1.59Å | |
C22 | C13 | sing | 1.54Å | 1.67Å | |
C24 | N12 | sing | 1.47Å | 1.55Å | |
C13 | N12 | sing | 1.47Å | 1.33Å | |
C13 | C14 | sing | 1.51Å | 1.54Å | |
N12 | C02 | sing | 1.35Å | 1.48Å | |
C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
C14 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
C04 | C03 | sing | 1.53Å | 1.54Å | |
C19 | O18 | sing | 1.43Å | 1.41Å | |
C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
C17 | O18 | sing | 1.36Å | 1.42Å | |
C02 | C03 | sing | 1.51Å | 1.55Å | |
C02 | O01 | doub | 1.21Å | 1.18Å | |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C15 | H2 | sing | 1.08Å | 1.08Å | |
C03 | H3 | sing | 1.09Å | 1.10Å | |
C03 | H4 | sing | 1.09Å | 1.10Å | |
C04 | H5 | sing | 1.09Å | 1.10Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
C04 | H7 | sing | 1.09Å | 1.10Å | |
C16 | H8 | sing | 1.08Å | 1.08Å | |
C19 | H9 | sing | 1.09Å | 1.10Å | |
C19 | H10 | sing | 1.09Å | 1.10Å | |
C19 | H11 | sing | 1.09Å | 1.10Å | |
C20 | H12 | sing | 1.08Å | 1.08Å | |
C21 | H13 | sing | 1.08Å | 1.08Å | |
C22 | H14 | sing | 1.09Å | 1.10Å | |
C22 | H15 | sing | 1.09Å | 1.10Å | |
C23 | H16 | sing | 1.09Å | 1.10Å | |
C23 | H17 | sing | 1.09Å | 1.10Å | |
C24 | H18 | sing | 1.09Å | 1.10Å | |
C24 | H19 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C22 | C23 | C24 | 107.2° | 101.6° |
C23 | C22 | C13 | 106.7° | 102.9° |
C23 | C22 | H14 | 110.1° | 110.7° |
C23 | C22 | H15 | 110.1° | 110.9° |
C22 | C23 | H16 | 110.0° | 111.0° |
C22 | C23 | H17 | 110.0° | 111.0° |
C23 | C24 | N12 | 105.0° | 104.8° |
C24 | C23 | H16 | 110.0° | 111.0° |
C24 | C23 | H17 | 110.0° | 111.0° |
C23 | C24 | H18 | 110.6° | 110.4° |
C23 | C24 | H19 | 110.6° | 110.4° |
C22 | C13 | N12 | 107.4° | 107.3° |
C22 | C13 | C14 | 111.0° | 109.9° |
C22 | C13 | H1 | 106.5° | 110.0° |
C13 | C22 | H14 | 110.2° | 110.7° |
C13 | C22 | H15 | 110.2° | 110.7° |
C24 | N12 | C13 | 105.7° | 108.7° |
C24 | N12 | C02 | 129.1° | 125.7° |
N12 | C24 | H18 | 110.6° | 110.3° |
N12 | C24 | H19 | 110.6° | 110.4° |
N12 | C13 | C14 | 113.2° | 109.9° |
C13 | N12 | C02 | 125.2° | 125.6° |
N12 | C13 | H1 | 110.7° | 109.9° |
C13 | C14 | C15 | 124.6° | 119.9° |
C13 | C14 | C21 | 116.5° | 119.9° |
C14 | C13 | H1 | 107.9° | 109.9° |
N12 | C02 | C03 | 124.7° | 120.0° |
N12 | C02 | O01 | 118.7° | 120.0° |
C14 | C15 | C16 | 119.9° | 120.0° |
C15 | C14 | C21 | 118.8° | 120.1° |
C14 | C15 | H2 | 120.0° | 120.0° |
C15 | C16 | C17 | 120.3° | 120.0° |
C16 | C15 | H2 | 120.0° | 120.0° |
C15 | C16 | H8 | 119.8° | 120.0° |
C14 | C21 | C20 | 121.3° | 120.0° |
C14 | C21 | H13 | 119.3° | 120.0° |
C16 | C17 | C20 | 119.1° | 119.8° |
C16 | C17 | O18 | 123.1° | 120.1° |
C17 | C16 | H8 | 119.9° | 120.0° |
C04 | C03 | C02 | 115.3° | 109.5° |
C04 | C03 | H3 | 108.0° | 109.4° |
C04 | C03 | H4 | 108.0° | 109.5° |
C03 | C04 | H5 | 109.5° | 109.5° |
C03 | C04 | H6 | 109.5° | 109.4° |
C03 | C04 | H7 | 109.4° | 109.5° |
C19 | O18 | C17 | 113.6° | 117.0° |
O18 | C19 | H9 | 109.5° | 109.4° |
O18 | C19 | H10 | 109.5° | 109.5° |
O18 | C19 | H11 | 109.4° | 109.5° |
C21 | C20 | C17 | 120.5° | 120.0° |
C21 | C20 | H12 | 119.8° | 120.0° |
C20 | C21 | H13 | 119.3° | 120.0° |
C20 | C17 | O18 | 117.8° | 120.1° |
C17 | C20 | H12 | 119.8° | 120.0° |
C03 | C02 | O01 | 116.5° | 120.0° |
C02 | C03 | H3 | 108.0° | 109.5° |
C02 | C03 | H4 | 108.0° | 109.5° |
H3 | C03 | H4 | 109.4° | 109.4° |
H5 | C04 | H6 | 109.5° | 109.5° |
H5 | C04 | H7 | 109.5° | 109.5° |
H6 | C04 | H7 | 109.5° | 109.4° |
H9 | C19 | H10 | 109.5° | 109.5° |
H9 | C19 | H11 | 109.5° | 109.5° |
H10 | C19 | H11 | 109.4° | 109.5° |
H14 | C22 | H15 | 109.5° | 110.7° |
H16 | C23 | H17 | 109.5° | 110.9° |
H18 | C24 | H19 | 109.5° | 110.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C22 | C23 | C24 | H16 | 119.7° | 118.1° |
C22 | C23 | C24 | H17 | 119.7° | 118.1° |
C23 | C22 | C13 | H14 | 119.5° | 118.3° |
C23 | C22 | C13 | H15 | 119.5° | 118.6° |
C22 | C23 | C24 | N12 | 13.7° | 37.0° |
C23 | C22 | C13 | N12 | 20.1° | 22.1° |
C23 | C22 | C13 | C14 | 104.1° | 141.6° |
C23 | C22 | C13 | H1 | 138.8° | 97.3° |
C23 | C22 | H14 | H15 | 121.2° | 123.4° |
C22 | C23 | H16 | H17 | 121.1° | 123.8° |
C22 | C23 | C24 | H18 | 105.5° | 81.8° |
C22 | C23 | C24 | H19 | 133.0° | 155.9° |
C24 | C23 | C22 | C13 | 2.0° | 35.5° |
C23 | C24 | N12 | H18 | 119.3° | 118.8° |
C23 | C24 | N12 | H19 | 119.3° | 118.9° |
C23 | C24 | N12 | C13 | 26.9° | 24.1° |
C23 | C24 | N12 | C02 | 155.8° | 155.9° |
C24 | C23 | C22 | H14 | 117.5° | 82.9° |
C24 | C23 | C22 | H15 | 121.6° | 153.9° |
C24 | C23 | H16 | H17 | 121.0° | 123.9° |
C23 | C24 | H18 | H19 | 122.1° | 122.4° |
C22 | C13 | N12 | C24 | 28.0° | 1.1° |
C22 | C13 | N12 | C14 | 122.8° | 119.5° |
C22 | C13 | N12 | H1 | 115.9° | 119.5° |
C22 | C13 | C14 | H1 | 116.2° | 121.2° |
C22 | C13 | N12 | C02 | 154.6° | 179.0° |
C22 | C13 | C14 | C15 | 88.4° | 78.1° |
C22 | C13 | C14 | C21 | 91.7° | 102.2° |
C13 | C22 | H14 | H15 | 121.3° | 123.2° |
C13 | C22 | C23 | H16 | 117.7° | 153.6° |
C13 | C22 | C23 | H17 | 121.6° | 82.6° |
C24 | N12 | C13 | C02 | 177.5° | 179.9° |
C24 | N12 | C13 | C14 | 94.9° | 118.4° |
C24 | N12 | C02 | C03 | 3.1° | 0.0° |
C24 | N12 | C02 | O01 | 179.4° | 180.0° |
C24 | N12 | C13 | H1 | 143.8° | 120.6° |
N12 | C24 | C23 | H16 | 133.4° | 155.1° |
N12 | C24 | C23 | H17 | 105.9° | 81.1° |
N12 | C24 | H18 | H19 | 122.1° | 122.3° |
N12 | C13 | C14 | H1 | 122.9° | 121.0° |
N12 | C13 | C14 | C15 | 32.5° | 39.7° |
N12 | C13 | C14 | C21 | 147.4° | 140.0° |
C13 | N12 | C02 | C03 | 179.9° | 180.0° |
C13 | N12 | C02 | O01 | 3.7° | 0.0° |
N12 | C13 | C22 | H14 | 99.4° | 96.2° |
N12 | C13 | C22 | H15 | 139.7° | 140.7° |
C13 | N12 | C24 | H18 | 92.4° | 94.7° |
C13 | N12 | C24 | H19 | 146.2° | 143.0° |
C14 | C13 | N12 | C02 | 82.6° | 61.6° |
C13 | C14 | C15 | C21 | 179.9° | 179.7° |
C13 | C14 | C15 | C16 | 180.0° | 180.0° |
C13 | C14 | C21 | C20 | 179.9° | 179.7° |
C13 | C14 | C15 | H2 | 0.0° | 0.0° |
C13 | C14 | C21 | H13 | 0.1° | 0.0° |
C14 | C13 | C22 | H14 | 136.4° | 23.3° |
C14 | C13 | C22 | H15 | 15.4° | 99.8° |
N12 | C02 | C03 | C04 | 59.5° | 180.0° |
N12 | C02 | C03 | O01 | 176.4° | 180.0° |
C02 | N12 | C13 | H1 | 38.7° | 59.5° |
N12 | C02 | C03 | H3 | 61.4° | 60.0° |
N12 | C02 | C03 | H4 | 179.6° | 60.0° |
C02 | N12 | C24 | H18 | 84.9° | 85.2° |
C02 | N12 | C24 | H19 | 36.5° | 37.0° |
C14 | C15 | C16 | H2 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.1° | 0.0° |
C15 | C14 | C21 | C20 | 0.1° | 0.5° |
C15 | C14 | C13 | H1 | 155.4° | 160.8° |
C14 | C15 | C16 | H8 | 179.9° | 180.0° |
C15 | C14 | C21 | H13 | 179.8° | 179.7° |
C16 | C15 | C14 | C21 | 0.0° | 0.3° |
C15 | C16 | C17 | H8 | 180.0° | 180.0° |
C15 | C16 | C17 | C20 | 0.2° | 0.1° |
C15 | C16 | C17 | O18 | 179.4° | 180.0° |
C14 | C21 | C20 | H13 | 180.0° | 179.7° |
C14 | C21 | C20 | C17 | 0.3° | 0.6° |
C21 | C14 | C13 | H1 | 24.5° | 19.0° |
C21 | C14 | C15 | H2 | 179.9° | 179.8° |
C14 | C21 | C20 | H12 | 179.7° | 179.8° |
C16 | C17 | O18 | C19 | 25.1° | 180.0° |
C16 | C17 | C20 | C21 | 0.3° | 0.3° |
C16 | C17 | C20 | O18 | 179.3° | 179.9° |
C17 | C16 | C15 | H2 | 179.9° | 180.0° |
C16 | C17 | C20 | H12 | 179.7° | 180.0° |
C04 | C03 | C02 | H3 | 120.9° | 120.0° |
C04 | C03 | C02 | H4 | 120.9° | 120.0° |
C04 | C03 | C02 | O01 | 116.9° | 0.0° |
C04 | C03 | H3 | H4 | 117.4° | 120.0° |
C03 | C04 | H5 | H6 | 120.0° | 120.0° |
C03 | C04 | H5 | H7 | 120.0° | 120.0° |
C03 | C04 | H6 | H7 | 120.0° | 119.9° |
C19 | O18 | C17 | C20 | 154.1° | 0.0° |
O18 | C19 | H9 | H10 | 120.0° | 120.0° |
O18 | C19 | H9 | H11 | 120.0° | 120.0° |
O18 | C19 | H10 | H11 | 120.0° | 120.0° |
C21 | C20 | C17 | H12 | 180.0° | 179.7° |
C21 | C20 | C17 | O18 | 179.6° | 179.7° |
C20 | C17 | C16 | H8 | 179.8° | 179.9° |
C17 | C20 | C21 | H13 | 179.7° | 179.7° |
O18 | C17 | C16 | H8 | 0.6° | 0.0° |
C17 | O18 | C19 | H9 | 180.0° | 180.0° |
C17 | O18 | C19 | H10 | 60.0° | 60.0° |
C17 | O18 | C19 | H11 | 60.0° | 60.0° |
O18 | C17 | C20 | H12 | 0.4° | 0.1° |
C02 | C03 | H3 | H4 | 117.3° | 120.0° |
C02 | C03 | C04 | H5 | 180.0° | 180.0° |
C02 | C03 | C04 | H6 | 60.0° | 60.0° |
C02 | C03 | C04 | H7 | 60.0° | 60.0° |
O01 | C02 | C03 | H3 | 122.2° | 120.0° |
O01 | C02 | C03 | H4 | 4.0° | 120.0° |
H1 | C13 | C22 | H14 | 19.2° | 144.4° |
H1 | C13 | C22 | H15 | 101.7° | 21.3° |
H2 | C15 | C16 | H8 | 0.1° | 0.0° |
H3 | C03 | C04 | H5 | 59.1° | 60.0° |
H3 | C03 | C04 | H6 | 60.9° | NaN° |
H3 | C03 | C04 | H7 | 179.1° | 60.1° |
H4 | C03 | C04 | H5 | 59.1° | 60.0° |
H4 | C03 | C04 | H6 | 179.1° | 60.1° |
H4 | C03 | C04 | H7 | 60.9° | 180.0° |
H5 | C04 | H6 | H7 | 120.0° | 120.0° |
H9 | C19 | H10 | H11 | 120.0° | 120.0° |
H12 | C20 | C21 | H13 | 0.3° | 0.1° |
H14 | C22 | C23 | H16 | 122.8° | 35.3° |
H14 | C22 | C23 | H17 | 2.1° | 159.1° |
H15 | C22 | C23 | H16 | 1.9° | 87.9° |
H15 | C22 | C23 | H17 | 118.8° | 35.8° |
H16 | C23 | C24 | H18 | 14.1° | 36.3° |
H16 | C23 | C24 | H19 | 107.3° | 86.0° |
H17 | C23 | C24 | H18 | 134.8° | 160.1° |
H17 | C23 | C24 | H19 | 13.3° | 37.8° |