N90
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C05 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
C05 | C06 | sing | 1.38Å | 1.43Å | Aromatic |
C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
C06 | C01 | doub | 1.38Å | 1.36Å | Aromatic |
C03 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
C01 | C02 | sing | 1.38Å | 1.41Å | Aromatic |
C20 | N17 | sing | 1.47Å | 1.34Å | |
C20 | C21 | sing | 1.51Å | 1.53Å | |
N17 | C18 | sing | 1.47Å | 1.36Å | |
N17 | C16 | sing | 1.47Å | 1.37Å | |
C22 | C21 | doub | 1.33Å | 1.33Å | |
C22 | C23 | sing | 1.48Å | 1.57Å | |
C02 | C07 | sing | 1.51Å | 1.60Å | |
C18 | C19 | sing | 1.53Å | 1.57Å | |
C19 | N14 | sing | 1.47Å | 1.38Å | |
C24 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
C24 | C25 | sing | 1.38Å | 1.36Å | Aromatic |
C23 | C28 | sing | 1.40Å | 1.41Å | Aromatic |
C16 | C15 | sing | 1.53Å | 1.56Å | |
C25 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
C15 | N14 | sing | 1.47Å | 1.36Å | |
N14 | C07 | sing | 1.47Å | 1.29Å | |
C07 | C08 | sing | 1.51Å | 1.56Å | |
C28 | C27 | doub | 1.38Å | 1.34Å | Aromatic |
C26 | C27 | sing | 1.38Å | 1.43Å | Aromatic |
C08 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C08 | C09 | sing | 1.38Å | 1.35Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | doub | 1.38Å | 1.35Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C01 | H1 | sing | 1.08Å | 1.08Å | |
C03 | H2 | sing | 1.08Å | 1.08Å | |
C04 | H3 | sing | 1.08Å | 1.08Å | |
C05 | H4 | sing | 1.08Å | 1.08Å | |
C06 | H5 | sing | 1.08Å | 1.08Å | |
C07 | H6 | sing | 1.09Å | 1.10Å | |
C09 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H8 | sing | 1.08Å | 1.08Å | |
C11 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C13 | H11 | sing | 1.08Å | 1.08Å | |
C15 | H12 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H16 | sing | 1.09Å | 1.10Å | |
C18 | H17 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H22 | sing | 1.08Å | 1.08Å | |
C22 | H23 | sing | 1.08Å | 1.08Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C27 | H27 | sing | 1.08Å | 1.08Å | |
C28 | H28 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C04 | C05 | C06 | 120.3° | 119.9° |
C05 | C04 | C03 | 119.9° | 120.1° |
C05 | C04 | H3 | 120.0° | 119.9° |
C04 | C05 | H4 | 119.8° | 120.0° |
C05 | C06 | C01 | 120.0° | 120.0° |
C06 | C05 | H4 | 119.9° | 120.0° |
C05 | C06 | H5 | 120.0° | 119.9° |
C04 | C03 | C02 | 119.9° | 120.0° |
C04 | C03 | H2 | 120.0° | 120.1° |
C03 | C04 | H3 | 120.0° | 120.0° |
C06 | C01 | C02 | 120.0° | 120.0° |
C06 | C01 | H1 | 120.0° | 120.0° |
C01 | C06 | H5 | 120.0° | 120.0° |
C03 | C02 | C01 | 119.9° | 120.0° |
C03 | C02 | C07 | 119.3° | 120.0° |
C02 | C03 | H2 | 120.0° | 120.0° |
C01 | C02 | C07 | 120.8° | 120.0° |
C02 | C01 | H1 | 120.0° | 119.9° |
N17 | C20 | C21 | 112.9° | 109.5° |
C20 | N17 | C18 | 114.5° | 111.0° |
C20 | N17 | C16 | 110.9° | 111.0° |
N17 | C20 | H20 | 108.6° | 109.4° |
N17 | C20 | H21 | 108.6° | 109.5° |
C20 | C21 | C22 | 119.5° | 120.0° |
C21 | C20 | H20 | 108.6° | 109.5° |
C21 | C20 | H21 | 108.6° | 109.5° |
C20 | C21 | H22 | 120.3° | 120.0° |
C18 | N17 | C16 | 112.2° | 110.9° |
N17 | C18 | C19 | 112.7° | 109.4° |
N17 | C18 | H16 | 108.6° | 109.5° |
N17 | C18 | H17 | 108.7° | 109.5° |
N17 | C16 | C15 | 110.5° | 109.4° |
N17 | C16 | H14 | 109.2° | 109.5° |
N17 | C16 | H15 | 109.2° | 109.5° |
C21 | C22 | C23 | 120.0° | 120.0° |
C22 | C21 | H22 | 120.3° | 120.0° |
C21 | C22 | H23 | 120.0° | 120.0° |
C22 | C23 | C24 | 119.7° | 120.1° |
C22 | C23 | C28 | 120.1° | 120.2° |
C23 | C22 | H23 | 120.0° | 120.0° |
C02 | C07 | N14 | 111.8° | 109.4° |
C02 | C07 | C08 | 112.4° | 109.5° |
C02 | C07 | H6 | 103.4° | 109.5° |
C18 | C19 | N14 | 114.3° | 109.3° |
C19 | C18 | H16 | 108.7° | 109.5° |
C19 | C18 | H17 | 108.6° | 109.6° |
C18 | C19 | H18 | 108.2° | 109.5° |
C18 | C19 | H19 | 108.3° | 109.5° |
C19 | N14 | C15 | 111.1° | 110.9° |
C19 | N14 | C07 | 107.4° | 111.0° |
N14 | C19 | H18 | 108.3° | 109.5° |
N14 | C19 | H19 | 108.3° | 109.5° |
C23 | C24 | C25 | 120.0° | 119.9° |
C24 | C23 | C28 | 120.2° | 119.7° |
C23 | C24 | H24 | 120.0° | 120.1° |
C24 | C25 | C26 | 119.9° | 120.1° |
C25 | C24 | H24 | 120.0° | 120.0° |
C24 | C25 | H25 | 120.0° | 119.9° |
C23 | C28 | C27 | 119.6° | 119.9° |
C23 | C28 | H28 | 120.2° | 120.0° |
C16 | C15 | N14 | 111.6° | 109.4° |
C16 | C15 | H12 | 109.0° | 109.5° |
C16 | C15 | H13 | 108.9° | 109.5° |
C15 | C16 | H14 | 109.2° | 109.5° |
C15 | C16 | H15 | 109.2° | 109.5° |
C25 | C26 | C27 | 120.4° | 120.3° |
C26 | C25 | H25 | 120.0° | 120.0° |
C25 | C26 | H26 | 119.8° | 119.9° |
C15 | N14 | C07 | 112.4° | 111.0° |
N14 | C15 | H12 | 108.9° | 109.5° |
N14 | C15 | H13 | 108.9° | 109.5° |
N14 | C07 | C08 | 117.2° | 109.5° |
N14 | C07 | H6 | 106.8° | 109.5° |
C07 | C08 | C13 | 118.6° | 120.0° |
C07 | C08 | C09 | 122.1° | 120.0° |
C08 | C07 | H6 | 103.7° | 109.5° |
C28 | C27 | C26 | 119.8° | 120.1° |
C28 | C27 | H27 | 120.1° | 119.9° |
C27 | C28 | H28 | 120.2° | 120.1° |
C27 | C26 | H26 | 119.8° | 119.8° |
C26 | C27 | H27 | 120.1° | 120.0° |
C13 | C08 | C09 | 119.3° | 120.0° |
C08 | C13 | C12 | 120.6° | 120.0° |
C08 | C13 | H11 | 119.7° | 120.0° |
C08 | C09 | C10 | 120.4° | 120.0° |
C08 | C09 | H7 | 119.8° | 120.0° |
C13 | C12 | C11 | 119.7° | 120.0° |
C13 | C12 | H10 | 120.1° | 120.0° |
C12 | C13 | H11 | 119.7° | 120.0° |
C09 | C10 | C11 | 120.1° | 120.0° |
C10 | C09 | H7 | 119.8° | 120.0° |
C09 | C10 | H8 | 119.9° | 120.0° |
C12 | C11 | C10 | 119.9° | 120.0° |
C12 | C11 | H9 | 120.1° | 120.1° |
C11 | C12 | H10 | 120.2° | 120.0° |
C11 | C10 | H8 | 119.9° | 120.0° |
C10 | C11 | H9 | 120.1° | 120.0° |
H12 | C15 | H13 | 109.5° | 109.5° |
H14 | C16 | H15 | 109.5° | 109.5° |
H16 | C18 | H17 | 109.4° | 109.4° |
H18 | C19 | H19 | 109.4° | 109.5° |
H20 | C20 | H21 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C04 | C05 | C06 | H4 | 180.0° | 179.8° |
C05 | C04 | C03 | H3 | 180.0° | 180.0° |
C04 | C05 | C06 | C01 | 0.1° | 0.6° |
C05 | C04 | C03 | C02 | 0.1° | 0.0° |
C05 | C04 | C03 | H2 | 179.9° | 180.0° |
C04 | C05 | C06 | H5 | 179.9° | 180.0° |
C06 | C05 | C04 | C03 | 0.0° | 0.3° |
C05 | C06 | C01 | H5 | 180.0° | 179.3° |
C05 | C06 | C01 | C02 | 0.1° | 0.7° |
C05 | C06 | C01 | H1 | 180.0° | 179.7° |
C06 | C05 | C04 | H3 | 180.0° | 179.7° |
C04 | C03 | C02 | H2 | 180.0° | 180.0° |
C04 | C03 | C02 | C01 | 0.1° | 0.0° |
C04 | C03 | C02 | C07 | 179.9° | 180.0° |
C03 | C04 | C05 | H4 | 180.0° | 179.9° |
C06 | C01 | C02 | C03 | 0.0° | 0.4° |
C06 | C01 | C02 | H1 | 180.0° | 179.6° |
C06 | C01 | C02 | C07 | 179.8° | 179.7° |
C01 | C06 | C05 | H4 | 179.9° | 179.6° |
C03 | C02 | C01 | C07 | 179.8° | 180.0° |
C03 | C02 | C07 | N14 | 117.5° | 44.8° |
C03 | C02 | C07 | C08 | 108.3° | 75.2° |
C03 | C02 | C01 | H1 | 180.0° | 180.0° |
C02 | C03 | C04 | H3 | 179.9° | 180.0° |
C03 | C02 | C07 | H6 | 2.9° | 164.8° |
C01 | C02 | C07 | N14 | 62.3° | 135.2° |
C01 | C02 | C07 | C08 | 71.9° | 104.8° |
C01 | C02 | C03 | H2 | 179.9° | 180.0° |
C02 | C01 | C06 | H5 | 179.9° | 180.0° |
C01 | C02 | C07 | H6 | 176.8° | 15.2° |
N17 | C20 | C21 | H20 | 120.5° | 120.0° |
N17 | C20 | C21 | H21 | 120.5° | 120.0° |
C20 | N17 | C18 | C16 | 127.7° | 123.9° |
N17 | C20 | C21 | C22 | 82.7° | 125.0° |
C20 | N17 | C18 | C19 | 177.3° | 176.8° |
C20 | N17 | C16 | C15 | 174.6° | 176.8° |
C20 | N17 | C16 | H14 | 54.4° | 63.2° |
C20 | N17 | C16 | H15 | 65.3° | 56.8° |
C20 | N17 | C18 | H16 | 56.8° | 56.8° |
C20 | N17 | C18 | H17 | 62.2° | 63.2° |
N17 | C20 | H20 | H21 | 118.4° | 119.9° |
N17 | C20 | C21 | H22 | 97.3° | 55.0° |
C21 | C20 | N17 | C18 | 36.3° | 170.0° |
C21 | C20 | N17 | C16 | 92.0° | 66.2° |
C20 | C21 | C22 | H22 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 179.9° | 180.0° |
C21 | C20 | H20 | H21 | 118.5° | 120.1° |
C20 | C21 | C22 | H23 | 0.1° | 0.0° |
N17 | C18 | C19 | H16 | 120.5° | 119.9° |
N17 | C18 | C19 | H17 | 120.5° | 120.1° |
N17 | C18 | C19 | N14 | 46.2° | 58.4° |
C18 | N17 | C16 | C15 | 55.9° | 59.3° |
C18 | N17 | C16 | H14 | 176.1° | 60.6° |
C18 | N17 | C16 | H15 | 64.3° | 179.4° |
N17 | C18 | H16 | H17 | 118.5° | 120.0° |
N17 | C18 | C19 | H18 | 166.9° | 178.4° |
N17 | C18 | C19 | H19 | 74.6° | 61.5° |
C18 | N17 | C20 | H20 | 156.9° | 70.0° |
C18 | N17 | C20 | H21 | 84.2° | 50.0° |
C16 | N17 | C18 | C19 | 49.7° | 59.4° |
N17 | C16 | C15 | H14 | 120.2° | 120.0° |
N17 | C16 | C15 | H15 | 120.1° | 120.0° |
N17 | C16 | C15 | N14 | 59.5° | 58.4° |
N17 | C16 | C15 | H12 | 60.8° | 61.6° |
N17 | C16 | C15 | H13 | 179.8° | 178.4° |
N17 | C16 | H14 | H15 | 119.5° | 120.0° |
C16 | N17 | C18 | H16 | 70.8° | 179.3° |
C16 | N17 | C18 | H17 | 170.2° | 60.7° |
C16 | N17 | C20 | H20 | 28.6° | 53.8° |
C16 | N17 | C20 | H21 | 147.5° | 173.7° |
C21 | C22 | C23 | H23 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 94.7° | 0.3° |
C21 | C22 | C23 | C28 | 85.2° | 180.0° |
C22 | C21 | C20 | H20 | 156.7° | 115.0° |
C22 | C21 | C20 | H21 | 37.8° | 5.0° |
C22 | C23 | C24 | C28 | 179.9° | 179.7° |
C22 | C23 | C24 | C25 | 179.9° | 180.0° |
C22 | C23 | C28 | C27 | 179.8° | 179.7° |
C23 | C22 | C21 | H22 | 0.1° | 0.0° |
C22 | C23 | C24 | H24 | 0.1° | 0.1° |
C22 | C23 | C28 | H28 | 0.2° | 0.1° |
C02 | C07 | N14 | C19 | 55.3° | 177.7° |
C02 | C07 | N14 | C15 | 67.2° | 58.5° |
C02 | C07 | N14 | C08 | 131.8° | 120.0° |
C02 | C07 | N14 | H6 | 112.5° | 120.0° |
C02 | C07 | C08 | H6 | 111.1° | 120.0° |
C02 | C07 | C08 | C13 | 64.6° | 104.9° |
C02 | C07 | C08 | C09 | 115.3° | 75.5° |
C07 | C02 | C01 | H1 | 0.2° | 0.0° |
C07 | C02 | C03 | H2 | 0.1° | 0.0° |
C18 | C19 | N14 | H18 | 120.7° | 120.0° |
C18 | C19 | N14 | H19 | 120.7° | 120.0° |
C18 | C19 | N14 | C15 | 49.1° | 59.3° |
C18 | C19 | N14 | C07 | 172.4° | 176.8° |
C19 | C18 | H16 | H17 | 118.5° | 120.1° |
C18 | C19 | H18 | H19 | 117.8° | 120.1° |
C19 | N14 | C15 | C16 | 55.1° | 59.3° |
C19 | N14 | C15 | C07 | 120.4° | 123.9° |
C19 | N14 | C07 | C08 | 172.9° | 57.7° |
C19 | N14 | C07 | H6 | 57.2° | 62.3° |
C19 | N14 | C15 | H12 | 65.2° | 60.7° |
C19 | N14 | C15 | H13 | 175.4° | 179.3° |
N14 | C19 | C18 | H16 | 74.3° | 178.4° |
N14 | C19 | C18 | H17 | 166.7° | 61.6° |
N14 | C19 | H18 | H19 | 117.8° | 120.0° |
C23 | C24 | C25 | H24 | 180.0° | 179.9° |
C23 | C24 | C25 | C26 | 0.0° | 0.0° |
C24 | C23 | C28 | C27 | 0.1° | 0.6° |
C24 | C23 | C22 | H23 | 85.3° | 179.7° |
C23 | C24 | C25 | H25 | 180.0° | 180.0° |
C24 | C23 | C28 | H28 | 180.0° | 179.6° |
C25 | C24 | C23 | C28 | 0.0° | 0.3° |
C24 | C25 | C26 | H25 | 180.0° | 180.0° |
C24 | C25 | C26 | C27 | 0.1° | 0.0° |
C24 | C25 | C26 | H26 | 180.0° | 180.0° |
C23 | C28 | C27 | H28 | 180.0° | 179.7° |
C23 | C28 | C27 | C26 | 0.1° | 0.6° |
C28 | C23 | C22 | H23 | 94.8° | 0.0° |
C28 | C23 | C24 | H24 | 180.0° | 179.8° |
C23 | C28 | C27 | H27 | 179.9° | 179.6° |
C16 | C15 | N14 | H12 | 120.3° | 119.9° |
C16 | C15 | N14 | H13 | 120.3° | 120.0° |
C16 | C15 | N14 | C07 | 175.6° | 176.9° |
C16 | C15 | H12 | H13 | 119.1° | 120.0° |
C15 | C16 | H14 | H15 | 119.5° | 120.1° |
C25 | C26 | C27 | C28 | 0.1° | 0.3° |
C25 | C26 | C27 | H26 | 180.0° | 180.0° |
C26 | C25 | C24 | H24 | 180.0° | 179.9° |
C25 | C26 | C27 | H27 | 179.9° | 179.9° |
C15 | N14 | C07 | C08 | 64.6° | 178.4° |
C15 | N14 | C07 | H6 | 179.7° | 61.5° |
N14 | C15 | H12 | H13 | 119.0° | 120.1° |
N14 | C15 | C16 | H14 | 179.7° | 61.6° |
N14 | C15 | C16 | H15 | 60.6° | 178.4° |
C15 | N14 | C19 | H18 | 169.9° | 179.3° |
C15 | N14 | C19 | H19 | 71.6° | 60.7° |
N14 | C07 | C08 | H6 | 117.4° | 120.0° |
N14 | C07 | C08 | C13 | 163.8° | 135.2° |
N14 | C07 | C08 | C09 | 16.3° | 44.5° |
C07 | N14 | C15 | H12 | 55.2° | 63.2° |
C07 | N14 | C15 | H13 | 64.2° | 56.8° |
C07 | N14 | C19 | H18 | 66.8° | 56.8° |
C07 | N14 | C19 | H19 | 51.7° | 63.2° |
C07 | C08 | C13 | C09 | 179.9° | 179.7° |
C07 | C08 | C13 | C12 | 179.9° | 179.8° |
C07 | C08 | C09 | C10 | 179.9° | 180.0° |
C07 | C08 | C09 | H7 | 0.1° | 0.1° |
C07 | C08 | C13 | H11 | 0.2° | 0.0° |
C28 | C27 | C26 | H27 | 180.0° | 179.7° |
C28 | C27 | C26 | H26 | 179.9° | 179.7° |
C27 | C26 | C25 | H25 | 180.0° | 180.0° |
C26 | C27 | C28 | H28 | 179.9° | 179.7° |
C08 | C13 | C12 | H11 | 180.0° | 179.7° |
C13 | C08 | C09 | C10 | 0.0° | 0.4° |
C08 | C13 | C12 | C11 | 0.0° | 0.5° |
C13 | C08 | C07 | H6 | 46.4° | 15.1° |
C13 | C08 | C09 | H7 | 180.0° | 179.8° |
C08 | C13 | C12 | H10 | 180.0° | 179.7° |
C09 | C08 | C13 | C12 | 0.0° | 0.6° |
C08 | C09 | C10 | H7 | 180.0° | 179.9° |
C08 | C09 | C10 | C11 | 0.0° | 0.1° |
C09 | C08 | C07 | H6 | 133.7° | 164.5° |
C08 | C09 | C10 | H8 | 179.9° | 179.9° |
C09 | C08 | C13 | H11 | 179.9° | 179.7° |
C13 | C12 | C11 | H10 | 180.0° | 179.8° |
C13 | C12 | C11 | C10 | 0.0° | 0.2° |
C13 | C12 | C11 | H9 | 180.0° | 179.8° |
C09 | C10 | C11 | C12 | 0.0° | 0.0° |
C09 | C10 | C11 | H8 | 180.0° | 180.0° |
C09 | C10 | C11 | H9 | 180.0° | 180.0° |
C12 | C11 | C10 | H9 | 180.0° | 180.0° |
C12 | C11 | C10 | H8 | 179.9° | 180.0° |
C11 | C12 | C13 | H11 | 179.9° | 179.8° |
C11 | C10 | C09 | H7 | 180.0° | 180.0° |
C10 | C11 | C12 | H10 | 180.0° | 179.9° |
H1 | C01 | C06 | H5 | 0.0° | 0.4° |
H2 | C03 | C04 | H3 | 0.1° | 0.0° |
H3 | C04 | C05 | H4 | 0.0° | 0.1° |
H4 | C05 | C06 | H5 | 0.1° | 0.3° |
H7 | C09 | C10 | H8 | 0.1° | 0.0° |
H8 | C10 | C11 | H9 | 0.0° | 0.0° |
H9 | C11 | C12 | H10 | 0.0° | 0.1° |
H10 | C12 | C13 | H11 | 0.1° | 0.1° |
H12 | C15 | C16 | H14 | 59.4° | 178.5° |
H12 | C15 | C16 | H15 | 179.0° | 58.4° |
H13 | C15 | C16 | H14 | 60.0° | 58.4° |
H13 | C15 | C16 | H15 | 59.6° | 61.6° |
H16 | C18 | C19 | H18 | 46.4° | 61.7° |
H16 | C18 | C19 | H19 | 164.9° | 58.4° |
H17 | C18 | C19 | H18 | 72.6° | 58.3° |
H17 | C18 | C19 | H19 | 45.9° | 178.4° |
H20 | C20 | C21 | H22 | 23.2° | 65.0° |
H21 | C20 | C21 | H22 | 142.2° | 175.0° |
H22 | C21 | C22 | H23 | 179.9° | 180.0° |
H24 | C24 | C25 | H25 | 0.0° | 0.1° |
H25 | C25 | C26 | H26 | 0.0° | 0.0° |
H26 | C26 | C27 | H27 | 0.1° | 0.1° |
H27 | C27 | C28 | H28 | 0.1° | 0.1° |