HW5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C07 | C04 | sing | 1.51Å | 1.51Å | |
C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
C02 | N02 | sing | 1.39Å | 1.35Å | |
C02 | N01 | doub | 1.32Å | 1.36Å | Aromatic |
C06 | N01 | sing | 1.32Å | 1.37Å | Aromatic |
C06 | C08 | sing | 1.51Å | 1.53Å | |
C4' | C5' | sing | 1.54Å | 1.53Å | |
C4' | C08 | sing | 1.53Å | 1.54Å | |
C4' | C3' | sing | 1.54Å | 1.53Å | |
C5' | N1' | sing | 1.49Å | 1.46Å | |
C3' | O09 | sing | 1.43Å | 1.43Å | |
C3' | C2' | sing | 1.54Å | 1.54Å | |
C10 | O09 | sing | 1.43Å | 1.43Å | |
C10 | C11 | sing | 1.53Å | 1.52Å | |
N1' | C2' | sing | 1.49Å | 1.46Å | |
C11 | C12 | sing | 1.53Å | 1.53Å | |
C12 | C13 | sing | 1.51Å | 1.52Å | |
C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
C26 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
C23 | F23 | sing | 1.35Å | 1.35Å | |
C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
C21 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
C21 | C14 | sing | 1.48Å | 1.49Å | |
C13 | C14 | doub | 1.33Å | 1.34Å | |
C22 | H1 | sing | 1.08Å | 1.08Å | |
C26 | H2 | sing | 1.08Å | 1.08Å | |
C25 | H3 | sing | 1.08Å | 1.08Å | |
C24 | H4 | sing | 1.08Å | 1.08Å | |
C14 | H5 | sing | 1.08Å | 1.08Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C10 | H14 | sing | 1.09Å | 1.10Å | |
C3' | H15 | sing | 1.09Å | 1.10Å | |
C4' | H16 | sing | 1.09Å | 1.10Å | |
C5' | H17 | sing | 1.09Å | 1.10Å | |
C5' | H18 | sing | 1.09Å | 1.10Å | |
N1' | H19 | sing | 1.01Å | 1.00Å | |
C2' | H21 | sing | 1.09Å | 1.10Å | |
C2' | H22 | sing | 1.09Å | 1.10Å | |
C08 | H23 | sing | 1.09Å | 1.10Å | |
C08 | H24 | sing | 1.09Å | 1.10Å | |
C05 | H25 | sing | 1.08Å | 1.08Å | |
C07 | H26 | sing | 1.09Å | 1.10Å | |
C07 | H27 | sing | 1.09Å | 1.10Å | |
C07 | H28 | sing | 1.09Å | 1.10Å | |
C03 | H29 | sing | 1.08Å | 1.08Å | |
N02 | H30 | sing | 0.97Å | 1.00Å | |
N02 | H31 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | C04 | C03 | 121.9° | 120.7° |
C07 | C04 | C05 | 118.8° | 120.8° |
C04 | C07 | H26 | 109.5° | 109.5° |
C04 | C07 | H27 | 109.5° | 109.5° |
C04 | C07 | H28 | 109.5° | 109.5° |
C03 | C04 | C05 | 119.3° | 118.5° |
C04 | C03 | C02 | 118.7° | 119.1° |
C04 | C03 | H29 | 120.7° | 120.4° |
C04 | C05 | C06 | 121.1° | 119.3° |
C04 | C05 | H25 | 119.4° | 120.4° |
C03 | C02 | N02 | 119.8° | 119.7° |
C03 | C02 | N01 | 121.1° | 120.6° |
C02 | C03 | H29 | 120.6° | 120.5° |
C05 | C06 | N01 | 118.6° | 120.9° |
C05 | C06 | C08 | 119.1° | 119.6° |
C06 | C05 | H25 | 119.5° | 120.3° |
N02 | C02 | N01 | 119.1° | 119.7° |
C02 | N02 | H30 | 109.5° | 120.0° |
C02 | N02 | H31 | 109.5° | 120.0° |
C02 | N01 | C06 | 121.2° | 121.6° |
N01 | C06 | C08 | 122.3° | 119.5° |
C06 | C08 | C4' | 112.1° | 109.4° |
C06 | C08 | H23 | 108.8° | 109.4° |
C06 | C08 | H24 | 108.8° | 109.5° |
C5' | C4' | C08 | 111.4° | 110.3° |
C5' | C4' | C3' | 104.6° | 105.0° |
C4' | C5' | N1' | 103.7° | 104.6° |
C5' | C4' | H16 | 109.3° | 110.3° |
C4' | C5' | H17 | 110.9° | 110.4° |
C4' | C5' | H18 | 110.9° | 110.4° |
C08 | C4' | C3' | 113.2° | 110.3° |
C08 | C4' | H16 | 109.1° | 110.4° |
C4' | C08 | H23 | 108.8° | 109.5° |
C4' | C08 | H24 | 108.8° | 109.5° |
C4' | C3' | O09 | 110.7° | 110.3° |
C4' | C3' | C2' | 105.9° | 105.1° |
C4' | C3' | H15 | 108.7° | 110.4° |
C3' | C4' | H16 | 109.2° | 110.4° |
C5' | N1' | C2' | 112.6° | 104.2° |
N1' | C5' | H17 | 110.9° | 110.4° |
N1' | C5' | H18 | 110.9° | 110.5° |
C5' | N1' | H19 | 108.7° | 111.0° |
O09 | C3' | C2' | 112.7° | 110.3° |
C3' | O09 | C10 | 114.4° | 114.0° |
O09 | C3' | H15 | 110.1° | 110.3° |
C3' | C2' | N1' | 104.6° | 104.6° |
C2' | C3' | H15 | 108.5° | 110.3° |
C3' | C2' | H21 | 110.7° | 110.4° |
C3' | C2' | H22 | 110.7° | 110.4° |
O09 | C10 | C11 | 109.6° | 109.5° |
O09 | C10 | H13 | 109.4° | 109.4° |
O09 | C10 | H14 | 109.4° | 109.5° |
C10 | C11 | C12 | 109.5° | 109.5° |
C10 | C11 | H11 | 109.5° | 109.5° |
C10 | C11 | H12 | 109.5° | 109.5° |
C11 | C10 | H13 | 109.4° | 109.5° |
C11 | C10 | H14 | 109.5° | 109.5° |
C2' | N1' | H19 | 108.7° | 111.0° |
N1' | C2' | H21 | 110.7° | 110.4° |
N1' | C2' | H22 | 110.7° | 110.4° |
C11 | C12 | C13 | 114.2° | 109.5° |
C11 | C12 | H9 | 108.3° | 109.4° |
C11 | C12 | H10 | 108.3° | 109.5° |
C12 | C11 | H11 | 109.5° | 109.5° |
C12 | C11 | H12 | 109.5° | 109.5° |
C12 | C13 | C14 | 118.0° | 120.0° |
C12 | C13 | H7 | 121.0° | 120.0° |
C13 | C12 | H9 | 108.3° | 109.5° |
C13 | C12 | H10 | 108.3° | 109.5° |
C24 | C25 | C26 | 120.2° | 120.1° |
C25 | C24 | C23 | 120.2° | 120.3° |
C24 | C25 | H3 | 119.9° | 119.9° |
C25 | C24 | H4 | 119.9° | 119.8° |
C25 | C26 | C21 | 120.1° | 119.9° |
C25 | C26 | H2 | 120.0° | 120.1° |
C26 | C25 | H3 | 119.9° | 119.9° |
C24 | C23 | F23 | 119.8° | 120.0° |
C24 | C23 | C22 | 119.5° | 120.1° |
C23 | C24 | H4 | 119.9° | 119.9° |
C26 | C21 | C22 | 119.6° | 119.7° |
C26 | C21 | C14 | 120.6° | 120.2° |
C21 | C26 | H2 | 119.9° | 120.0° |
F23 | C23 | C22 | 120.7° | 120.0° |
C23 | C22 | C21 | 120.4° | 119.8° |
C23 | C22 | H1 | 119.8° | 120.1° |
C22 | C21 | C14 | 119.8° | 120.1° |
C21 | C22 | H1 | 119.8° | 120.1° |
C21 | C14 | C13 | 121.6° | 120.0° |
C21 | C14 | H5 | 119.2° | 120.0° |
C13 | C14 | H5 | 119.2° | 120.0° |
C14 | C13 | H7 | 121.0° | 120.0° |
H9 | C12 | H10 | 109.5° | 109.5° |
H11 | C11 | H12 | 109.4° | 109.5° |
H13 | C10 | H14 | 109.5° | 109.5° |
H17 | C5' | H18 | 109.5° | 110.5° |
H21 | C2' | H22 | 109.5° | 110.4° |
H23 | C08 | H24 | 109.5° | 109.5° |
H26 | C07 | H27 | 109.4° | 109.5° |
H26 | C07 | H28 | 109.5° | 109.5° |
H27 | C07 | H28 | 109.5° | 109.4° |
H30 | N02 | H31 | 109.4° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | C04 | C03 | C05 | 179.3° | 180.0° |
C07 | C04 | C03 | C02 | 179.9° | 180.0° |
C07 | C04 | C05 | C06 | 179.0° | 180.0° |
C07 | C04 | C05 | H25 | 1.0° | 0.0° |
C04 | C07 | H26 | H27 | 120.0° | 120.0° |
C04 | C07 | H26 | H28 | 120.0° | 120.0° |
C04 | C07 | H27 | H28 | 120.0° | 119.9° |
C07 | C04 | C03 | H29 | 0.1° | 0.0° |
C04 | C03 | C02 | H29 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 0.3° | 0.0° |
C04 | C03 | C02 | N02 | 179.7° | 180.0° |
C04 | C03 | C02 | N01 | 2.2° | 0.0° |
C03 | C04 | C05 | H25 | 179.6° | 180.0° |
C03 | C04 | C07 | H26 | 89.7° | 90.0° |
C03 | C04 | C07 | H27 | 150.4° | 150.0° |
C03 | C04 | C07 | H28 | 30.4° | 30.1° |
C05 | C04 | C03 | C02 | 0.5° | 0.0° |
C04 | C05 | C06 | H25 | 180.0° | 179.9° |
C04 | C05 | C06 | N01 | 0.4° | 0.0° |
C04 | C05 | C06 | C08 | 179.3° | 179.7° |
C05 | C04 | C07 | H26 | 89.7° | 90.0° |
C05 | C04 | C07 | H27 | 30.3° | 30.0° |
C05 | C04 | C07 | H28 | 150.3° | 149.9° |
C05 | C04 | C03 | H29 | 179.5° | 180.0° |
C03 | C02 | N02 | N01 | 177.5° | 180.0° |
C03 | C02 | N01 | C06 | 3.0° | 0.0° |
C03 | C02 | N02 | H30 | 177.5° | 0.0° |
C03 | C02 | N02 | H31 | 57.5° | 180.0° |
C05 | C06 | N01 | C02 | 2.1° | 0.0° |
C05 | C06 | N01 | C08 | 178.9° | 179.7° |
C05 | C06 | C08 | C4' | 84.4° | 125.3° |
C05 | C06 | C08 | H23 | 155.2° | 5.3° |
C05 | C06 | C08 | H24 | 36.0° | 114.7° |
N02 | C02 | N01 | C06 | 179.4° | 180.0° |
N02 | C02 | C03 | H29 | 0.3° | 0.0° |
C02 | N02 | H30 | H31 | 120.0° | 180.0° |
C02 | N01 | C06 | C08 | 179.0° | 179.7° |
N01 | C02 | C03 | H29 | 177.8° | 180.0° |
N01 | C02 | N02 | H30 | 0.0° | 180.0° |
N01 | C02 | N02 | H31 | 120.0° | 0.0° |
N01 | C06 | C08 | C4' | 94.5° | 55.1° |
N01 | C06 | C08 | H23 | 26.0° | 175.0° |
N01 | C06 | C08 | H24 | 145.1° | 65.0° |
N01 | C06 | C05 | H25 | 179.6° | 180.0° |
C06 | C08 | C4' | C5' | 63.0° | 66.5° |
C06 | C08 | C4' | H23 | 120.4° | 119.9° |
C06 | C08 | C4' | H24 | 120.4° | 120.0° |
C06 | C08 | C4' | C3' | 179.5° | 177.9° |
C06 | C08 | C4' | H16 | 57.7° | 55.7° |
C06 | C08 | H23 | H24 | 118.8° | 120.0° |
C08 | C06 | C05 | H25 | 0.7° | 0.4° |
C5' | C4' | C08 | C3' | 117.5° | 115.6° |
C5' | C4' | C08 | H16 | 120.7° | 122.2° |
C5' | C4' | C3' | H16 | 116.9° | 118.9° |
C4' | C5' | N1' | H17 | 119.1° | 118.7° |
C4' | C5' | N1' | H18 | 119.1° | 118.8° |
C5' | C4' | C3' | O09 | 148.3° | 118.9° |
C5' | C4' | C3' | C2' | 25.9° | 0.0° |
C4' | C5' | N1' | C2' | 22.6° | 39.5° |
C5' | C4' | C3' | H15 | 90.6° | 118.9° |
C4' | C5' | H17 | H18 | 122.7° | 122.4° |
C4' | C5' | N1' | H19 | 143.1° | 80.1° |
C5' | C4' | C08 | H23 | 57.4° | 173.6° |
C5' | C4' | C08 | H24 | 176.6° | 53.5° |
C08 | C4' | C3' | H16 | 121.8° | 122.3° |
C08 | C4' | C5' | N1' | 93.5° | 142.7° |
C08 | C4' | C3' | O09 | 26.9° | 0.1° |
C08 | C4' | C3' | C2' | 95.5° | 118.9° |
C08 | C4' | C3' | H15 | 148.0° | 122.2° |
C08 | C4' | C5' | H17 | 147.4° | 98.5° |
C08 | C4' | C5' | H18 | 25.6° | 23.9° |
C4' | C08 | H23 | H24 | 118.8° | 120.1° |
C3' | C4' | C5' | N1' | 29.1° | 23.9° |
C4' | C3' | O09 | C2' | 118.4° | 115.7° |
C4' | C3' | O09 | H15 | 120.2° | 122.2° |
C4' | C3' | C2' | H15 | 116.6° | 118.9° |
C4' | C3' | O09 | C10 | 123.4° | 152.8° |
C4' | C3' | C2' | N1' | 12.5° | 23.8° |
C3' | C4' | C5' | H17 | 90.0° | 142.7° |
C3' | C4' | C5' | H18 | 148.2° | 94.9° |
C4' | C3' | C2' | H21 | 106.7° | 95.0° |
C4' | C3' | C2' | H22 | 131.7° | 142.6° |
C3' | C4' | C08 | H23 | 60.1° | 58.0° |
C3' | C4' | C08 | H24 | 59.1° | 62.1° |
C5' | N1' | C2' | C3' | 6.5° | 39.5° |
C5' | N1' | C2' | H19 | 120.5° | 119.6° |
N1' | C5' | C4' | H16 | 145.9° | 95.0° |
N1' | C5' | H17 | H18 | 122.7° | 122.5° |
C5' | N1' | C2' | H21 | 125.7° | 79.3° |
C5' | N1' | C2' | H22 | 112.8° | 158.3° |
O09 | C3' | C2' | H15 | 122.2° | 122.1° |
C3' | O09 | C10 | C11 | 143.6° | 180.0° |
O09 | C3' | C2' | N1' | 133.7° | 142.8° |
C3' | O09 | C10 | H13 | 96.4° | 60.0° |
C3' | O09 | C10 | H14 | 23.5° | 60.0° |
O09 | C3' | C4' | H16 | 94.8° | 122.2° |
O09 | C3' | C2' | H21 | 14.5° | 23.9° |
O09 | C3' | C2' | H22 | 107.1° | 98.4° |
C2' | C3' | O09 | C10 | 118.1° | 91.5° |
C3' | C2' | N1' | H21 | 119.2° | 118.8° |
C3' | C2' | N1' | H22 | 119.2° | 118.8° |
C2' | C3' | C4' | H16 | 142.7° | 118.9° |
C3' | C2' | N1' | H19 | 126.9° | 80.1° |
C3' | C2' | H21 | H22 | 122.3° | 122.4° |
O09 | C10 | C11 | H13 | 120.0° | 119.9° |
O09 | C10 | C11 | H14 | 120.0° | 120.0° |
O09 | C10 | C11 | C12 | 76.6° | 180.0° |
O09 | C10 | C11 | H11 | 43.4° | 60.0° |
O09 | C10 | C11 | H12 | 163.4° | 60.0° |
O09 | C10 | H13 | H14 | 120.0° | 120.0° |
C10 | O09 | C3' | H15 | 3.2° | 30.6° |
C10 | C11 | C12 | H11 | 120.0° | 120.0° |
C10 | C11 | C12 | H12 | 120.0° | 120.0° |
C10 | C11 | C12 | C13 | 175.0° | 180.0° |
C10 | C11 | C12 | H9 | 54.3° | 60.0° |
C10 | C11 | C12 | H10 | 64.3° | 60.0° |
C10 | C11 | H11 | H12 | 120.0° | 120.0° |
C11 | C10 | H13 | H14 | 120.0° | 120.1° |
N1' | C2' | C3' | H15 | 104.1° | 95.1° |
C2' | N1' | C5' | H17 | 96.5° | 158.2° |
C2' | N1' | C5' | H18 | 141.7° | 79.2° |
N1' | C2' | H21 | H22 | 122.2° | 122.4° |
C11 | C12 | C13 | H9 | 120.7° | 120.0° |
C11 | C12 | C13 | H10 | 120.7° | 120.0° |
C11 | C12 | C13 | C14 | 131.5° | 125.0° |
C11 | C12 | C13 | H7 | 48.5° | 55.0° |
C11 | C12 | H9 | H10 | 117.8° | 120.0° |
C12 | C11 | H11 | H12 | 120.0° | 120.0° |
C12 | C11 | C10 | H13 | 163.4° | 60.1° |
C12 | C11 | C10 | H14 | 43.4° | 60.0° |
C12 | C13 | C14 | C21 | 107.2° | 180.0° |
C12 | C13 | C14 | H7 | 180.0° | 180.0° |
C12 | C13 | C14 | H5 | 72.7° | 0.1° |
C13 | C12 | H9 | H10 | 117.8° | 120.1° |
C13 | C12 | C11 | H11 | 65.0° | 60.0° |
C13 | C12 | C11 | H12 | 54.9° | 60.0° |
C24 | C25 | C26 | H3 | 180.0° | 179.5° |
C25 | C24 | C23 | H4 | 180.0° | 179.5° |
C24 | C25 | C26 | C21 | 0.3° | 0.3° |
C25 | C24 | C23 | F23 | 179.7° | 179.8° |
C25 | C24 | C23 | C22 | 0.4° | 0.5° |
C24 | C25 | C26 | H2 | 179.7° | 179.8° |
C26 | C25 | C24 | C23 | 0.4° | 0.5° |
C25 | C26 | C21 | H2 | 180.0° | 179.9° |
C25 | C26 | C21 | C22 | 0.2° | 0.0° |
C25 | C26 | C21 | C14 | 179.8° | 180.0° |
C26 | C25 | C24 | H4 | 179.6° | 180.0° |
C24 | C23 | F23 | C22 | 180.0° | 179.7° |
C24 | C23 | C22 | C21 | 0.3° | 0.2° |
C24 | C23 | C22 | H1 | 179.7° | 179.7° |
C23 | C24 | C25 | H3 | 179.6° | 180.0° |
C26 | C21 | C22 | C23 | 0.2° | 0.0° |
C26 | C21 | C22 | C14 | 180.0° | 180.0° |
C26 | C21 | C14 | C13 | 0.6° | 0.0° |
C26 | C21 | C22 | H1 | 179.8° | 180.0° |
C21 | C26 | C25 | H3 | 179.7° | 179.8° |
C26 | C21 | C14 | H5 | 179.4° | 180.0° |
F23 | C23 | C22 | C21 | 179.8° | 179.9° |
F23 | C23 | C22 | H1 | 0.2° | 0.0° |
F23 | C23 | C24 | H4 | 0.3° | 0.3° |
C23 | C22 | C21 | H1 | 180.0° | 179.9° |
C23 | C22 | C21 | C14 | 179.9° | 180.0° |
C22 | C23 | C24 | H4 | 179.6° | 179.9° |
C22 | C21 | C14 | C13 | 179.5° | 180.0° |
C22 | C21 | C26 | H2 | 179.8° | 179.9° |
C22 | C21 | C14 | H5 | 0.5° | 0.1° |
C21 | C14 | C13 | H5 | 180.0° | 179.9° |
C14 | C21 | C22 | H1 | 0.1° | 0.0° |
C14 | C21 | C26 | H2 | 0.2° | 0.1° |
C21 | C14 | C13 | H7 | 72.7° | 0.0° |
C14 | C13 | C12 | H9 | 10.8° | 115.0° |
C14 | C13 | C12 | H10 | 107.8° | 5.0° |
H2 | C26 | C25 | H3 | 0.3° | 0.3° |
H3 | C25 | C24 | H4 | 0.4° | 0.5° |
H5 | C14 | C13 | H7 | 107.3° | 179.9° |
H7 | C13 | C12 | H9 | 169.2° | 64.9° |
H7 | C13 | C12 | H10 | 72.2° | 175.0° |
H9 | C12 | C11 | H11 | 174.3° | 180.0° |
H9 | C12 | C11 | H12 | 65.8° | 60.0° |
H10 | C12 | C11 | H11 | 55.7° | 60.0° |
H10 | C12 | C11 | H12 | 175.6° | 180.0° |
H11 | C11 | C10 | H13 | 76.6° | 180.0° |
H11 | C11 | C10 | H14 | 163.5° | 60.0° |
H12 | C11 | C10 | H13 | 43.4° | 60.0° |
H12 | C11 | C10 | H14 | 76.6° | 180.0° |
H15 | C3' | C4' | H16 | 26.2° | 0.0° |
H15 | C3' | C2' | H21 | 136.7° | 146.1° |
H15 | C3' | C2' | H22 | 15.1° | 23.7° |
H16 | C4' | C5' | H17 | 26.8° | 23.7° |
H16 | C4' | C5' | H18 | 95.0° | 146.2° |
H16 | C4' | C08 | H23 | 178.1° | 64.2° |
H16 | C4' | C08 | H24 | 62.7° | 175.7° |
H17 | C5' | N1' | H19 | 24.0° | 38.6° |
H18 | C5' | N1' | H19 | 97.8° | 161.2° |
H19 | N1' | C2' | H21 | 113.8° | 161.1° |
H19 | N1' | C2' | H22 | 7.7° | 38.7° |
H26 | C07 | H27 | H28 | 120.0° | 120.0° |