1EV
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 | 1.40Å | Aromatic |
C04 | C05 | sing | 1.39Å | 1.37Å | Aromatic |
C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
C02 | N02 | sing | 1.39Å | 1.35Å | |
C02 | N01 | doub | 1.32Å | 1.37Å | Aromatic |
C06 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
C06 | C08 | sing | 1.51Å | 1.54Å | |
C09 | C08 | sing | 1.53Å | 1.53Å | |
C09 | C13 | sing | 1.51Å | 1.51Å | |
C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
C12 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
C15 | C29 | sing | 1.51Å | 1.51Å | |
C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
C29 | C28 | sing | 1.53Å | 1.53Å | |
C11 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
C11 | C10 | sing | 1.43Å | 1.29Å | |
C10 | N10 | trip | 1.14Å | 1.16Å | |
C28 | C26 | sing | 1.51Å | 1.51Å | |
N21 | C26 | doub | 1.32Å | 1.36Å | Aromatic |
N21 | C22 | sing | 1.32Å | 1.35Å | Aromatic |
C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
N22 | C22 | sing | 1.39Å | 1.37Å | |
C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
C24 | C27 | sing | 1.51Å | 1.50Å | |
C16 | H1 | sing | 1.08Å | 1.08Å | |
C12 | H2 | sing | 1.08Å | 1.08Å | |
C09 | H3 | sing | 1.09Å | 1.10Å | |
C09 | H4 | sing | 1.09Å | 1.10Å | |
C08 | H5 | sing | 1.09Å | 1.10Å | |
C08 | H6 | sing | 1.09Å | 1.10Å | |
N02 | H7 | sing | 0.97Å | 1.00Å | |
N02 | H8 | sing | 0.97Å | 1.00Å | |
C03 | H9 | sing | 1.08Å | 1.08Å | |
C05 | H10 | sing | 1.08Å | 1.08Å | |
C07 | H11 | sing | 1.09Å | 1.10Å | |
C07 | H12 | sing | 1.09Å | 1.10Å | |
C07 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C29 | H15 | sing | 1.09Å | 1.10Å | |
C29 | H16 | sing | 1.09Å | 1.10Å | |
C28 | H17 | sing | 1.09Å | 1.10Å | |
C28 | H18 | sing | 1.09Å | 1.10Å | |
N22 | H19 | sing | 0.97Å | 1.00Å | |
N22 | H20 | sing | 0.97Å | 1.00Å | |
C23 | H21 | sing | 1.08Å | 1.08Å | |
C27 | H22 | sing | 1.09Å | 1.10Å | |
C27 | H23 | sing | 1.09Å | 1.10Å | |
C27 | H24 | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | C04 | C03 | 122.3° | 120.7° |
C07 | C04 | C05 | 118.2° | 120.7° |
C04 | C07 | H11 | 109.5° | 109.5° |
C04 | C07 | H12 | 109.4° | 109.5° |
C04 | C07 | H13 | 109.5° | 109.4° |
C03 | C04 | C05 | 119.4° | 118.5° |
C04 | C03 | C02 | 118.5° | 119.1° |
C04 | C03 | H9 | 120.8° | 120.5° |
C04 | C05 | C06 | 120.8° | 119.4° |
C04 | C05 | H10 | 119.6° | 120.3° |
C03 | C02 | N02 | 121.3° | 119.7° |
C03 | C02 | N01 | 120.6° | 120.6° |
C02 | C03 | H9 | 120.7° | 120.4° |
C05 | C06 | N01 | 119.3° | 120.8° |
C05 | C06 | C08 | 120.5° | 119.6° |
C06 | C05 | H10 | 119.6° | 120.3° |
N02 | C02 | N01 | 118.0° | 119.7° |
C02 | N02 | H7 | 109.5° | 120.0° |
C02 | N02 | H8 | 109.5° | 120.0° |
C02 | N01 | C06 | 121.2° | 121.7° |
N01 | C06 | C08 | 120.2° | 119.6° |
C06 | C08 | C09 | 106.0° | 109.5° |
C06 | C08 | H5 | 110.3° | 109.4° |
C06 | C08 | H6 | 110.3° | 109.4° |
C08 | C09 | C13 | 111.6° | 109.4° |
C08 | C09 | H3 | 108.9° | 109.4° |
C08 | C09 | H4 | 109.0° | 109.5° |
C09 | C08 | H5 | 110.3° | 109.5° |
C09 | C08 | H6 | 110.4° | 109.6° |
C09 | C13 | C14 | 121.3° | 120.0° |
C09 | C13 | C12 | 118.9° | 119.9° |
C13 | C09 | H3 | 109.0° | 109.5° |
C13 | C09 | H4 | 109.0° | 109.4° |
C14 | C13 | C12 | 119.7° | 120.1° |
C13 | C14 | C15 | 120.0° | 120.3° |
C13 | C14 | H14 | 120.1° | 119.8° |
C13 | C12 | C11 | 119.9° | 119.8° |
C13 | C12 | H2 | 120.0° | 120.0° |
C14 | C15 | C29 | 120.2° | 119.9° |
C14 | C15 | C16 | 119.8° | 120.2° |
C15 | C14 | H14 | 120.0° | 119.9° |
C12 | C11 | C16 | 119.8° | 119.7° |
C12 | C11 | C10 | 120.2° | 120.2° |
C11 | C12 | H2 | 120.0° | 120.1° |
C29 | C15 | C16 | 120.1° | 119.9° |
C15 | C29 | C28 | 111.5° | 109.5° |
C15 | C29 | H15 | 109.0° | 109.5° |
C15 | C29 | H16 | 108.9° | 109.5° |
C15 | C16 | C11 | 120.8° | 119.8° |
C15 | C16 | H1 | 119.6° | 120.0° |
C29 | C28 | C26 | 110.4° | 109.5° |
C28 | C29 | H15 | 108.9° | 109.4° |
C28 | C29 | H16 | 109.0° | 109.5° |
C29 | C28 | H17 | 109.3° | 109.4° |
C29 | C28 | H18 | 109.2° | 109.4° |
C16 | C11 | C10 | 120.0° | 120.1° |
C11 | C16 | H1 | 119.6° | 120.1° |
C11 | C10 | N10 | 178.6° | 180.0° |
C28 | C26 | N21 | 119.4° | 119.6° |
C28 | C26 | C25 | 120.6° | 119.6° |
C26 | C28 | H17 | 109.2° | 109.5° |
C26 | C28 | H18 | 109.2° | 109.5° |
C26 | N21 | C22 | 123.4° | 121.6° |
N21 | C26 | C25 | 120.0° | 120.8° |
N21 | C22 | N22 | 119.8° | 119.7° |
N21 | C22 | C23 | 118.1° | 120.6° |
C26 | C25 | C24 | 118.6° | 119.3° |
C26 | C25 | H25 | 120.7° | 120.4° |
N22 | C22 | C23 | 122.0° | 119.7° |
C22 | N22 | H19 | 109.5° | 120.0° |
C22 | N22 | H20 | 109.4° | 120.0° |
C22 | C23 | C24 | 119.8° | 119.1° |
C22 | C23 | H21 | 120.1° | 120.4° |
C25 | C24 | C23 | 120.1° | 118.6° |
C25 | C24 | C27 | 119.6° | 120.7° |
C24 | C25 | H25 | 120.7° | 120.3° |
C23 | C24 | C27 | 120.3° | 120.7° |
C24 | C23 | H21 | 120.1° | 120.5° |
C24 | C27 | H22 | 109.5° | 109.4° |
C24 | C27 | H23 | 109.4° | 109.5° |
C24 | C27 | H24 | 109.5° | 109.5° |
H3 | C09 | H4 | 109.4° | 109.5° |
H5 | C08 | H6 | 109.5° | 109.5° |
H7 | N02 | H8 | 109.4° | 120.0° |
H11 | C07 | H12 | 109.5° | 109.5° |
H11 | C07 | H13 | 109.5° | 109.5° |
H12 | C07 | H13 | 109.5° | 109.5° |
H15 | C29 | H16 | 109.5° | 109.5° |
H17 | C28 | H18 | 109.5° | 109.5° |
H19 | N22 | H20 | 109.4° | 120.0° |
H22 | C27 | H23 | 109.5° | 109.5° |
H22 | C27 | H24 | 109.4° | 109.5° |
H23 | C27 | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | C04 | C03 | C05 | 179.0° | 179.7° |
C07 | C04 | C03 | C02 | 179.3° | 179.9° |
C07 | C04 | C05 | C06 | 179.3° | 179.8° |
C07 | C04 | C03 | H9 | 0.8° | 0.0° |
C07 | C04 | C05 | H10 | 0.7° | 0.4° |
C04 | C07 | H11 | H12 | 120.0° | 120.0° |
C04 | C07 | H11 | H13 | 120.0° | 120.0° |
C04 | C07 | H12 | H13 | 120.0° | 120.0° |
C04 | C03 | C02 | H9 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 0.3° | 0.5° |
C04 | C03 | C02 | N02 | 179.6° | 180.0° |
C04 | C03 | C02 | N01 | 1.9° | 0.0° |
C03 | C04 | C05 | H10 | 179.7° | 180.0° |
C03 | C04 | C07 | H11 | 89.4° | 90.0° |
C03 | C04 | C07 | H12 | 150.6° | 150.0° |
C03 | C04 | C07 | H13 | 30.6° | 30.0° |
C05 | C04 | C03 | C02 | 0.3° | 0.2° |
C04 | C05 | C06 | H10 | 180.0° | 179.4° |
C04 | C05 | C06 | N01 | 1.8° | 0.5° |
C04 | C05 | C06 | C08 | 178.9° | 179.7° |
C05 | C04 | C03 | H9 | 179.7° | 179.7° |
C05 | C04 | C07 | H11 | 89.5° | 89.7° |
C05 | C04 | C07 | H12 | 30.5° | 30.3° |
C05 | C04 | C07 | H13 | 150.4° | 150.3° |
C03 | C02 | N02 | N01 | 178.5° | 180.0° |
C03 | C02 | N01 | C06 | 3.6° | 0.1° |
C03 | C02 | N02 | H7 | 178.5° | 180.0° |
C03 | C02 | N02 | H8 | 58.6° | 0.0° |
C05 | C06 | N01 | C02 | 3.5° | 0.2° |
C05 | C06 | N01 | C08 | 177.1° | 179.7° |
C05 | C06 | C08 | C09 | 88.4° | 124.7° |
C05 | C06 | C08 | H5 | 152.2° | 4.7° |
C05 | C06 | C08 | H6 | 31.1° | 115.2° |
N02 | C02 | N01 | C06 | 177.9° | 180.0° |
C02 | N02 | H7 | H8 | 120.0° | 180.0° |
N02 | C02 | C03 | H9 | 0.4° | 0.1° |
C02 | N01 | C06 | C08 | 179.4° | 180.0° |
N01 | C02 | N02 | H7 | 0.0° | 0.0° |
N01 | C02 | N02 | H8 | 120.0° | 180.0° |
N01 | C02 | C03 | H9 | 178.1° | 180.0° |
N01 | C06 | C08 | C09 | 88.7° | 55.0° |
N01 | C06 | C08 | H5 | 30.8° | 175.0° |
N01 | C06 | C08 | H6 | 151.9° | 65.0° |
N01 | C06 | C05 | H10 | 178.1° | 180.0° |
C06 | C08 | C09 | H5 | 119.4° | 120.0° |
C06 | C08 | C09 | H6 | 119.4° | 120.0° |
C06 | C08 | C09 | C13 | 172.4° | 180.0° |
C06 | C08 | C09 | H3 | 67.3° | 60.1° |
C06 | C08 | C09 | H4 | 52.1° | 60.0° |
C06 | C08 | H5 | H6 | 121.6° | 119.9° |
C08 | C06 | C05 | H10 | 1.1° | 0.3° |
C08 | C09 | C13 | H3 | 120.3° | 119.9° |
C08 | C09 | C13 | H4 | 120.3° | 120.0° |
C08 | C09 | C13 | C14 | 64.7° | 90.0° |
C08 | C09 | C13 | C12 | 115.9° | 89.7° |
C08 | C09 | H3 | H4 | 119.0° | 120.1° |
C09 | C08 | H5 | H6 | 121.6° | 120.1° |
C09 | C13 | C14 | C12 | 179.5° | 179.7° |
C09 | C13 | C14 | C15 | 179.8° | 180.0° |
C09 | C13 | C12 | C11 | 179.5° | 179.8° |
C09 | C13 | C12 | H2 | 0.5° | 0.3° |
C13 | C09 | H3 | H4 | 119.0° | 120.0° |
C13 | C09 | C08 | H5 | 53.0° | 60.0° |
C13 | C09 | C08 | H6 | 68.1° | 60.0° |
C09 | C13 | C14 | H14 | 0.2° | 0.3° |
C13 | C14 | C15 | H14 | 180.0° | 179.7° |
C14 | C13 | C12 | C11 | 0.0° | 0.1° |
C13 | C14 | C15 | C29 | 179.7° | 180.0° |
C13 | C14 | C15 | C16 | 1.0° | 0.6° |
C14 | C13 | C12 | H2 | 180.0° | 180.0° |
C14 | C13 | C09 | H3 | 55.6° | 150.0° |
C14 | C13 | C09 | H4 | 175.0° | 30.0° |
C12 | C13 | C14 | C15 | 0.7° | 0.3° |
C13 | C12 | C11 | H2 | 180.0° | 180.0° |
C13 | C12 | C11 | C16 | 0.5° | 0.1° |
C13 | C12 | C11 | C10 | 179.7° | 179.7° |
C12 | C13 | C09 | H3 | 123.8° | 30.2° |
C12 | C13 | C09 | H4 | 4.5° | 150.3° |
C12 | C13 | C14 | H14 | 179.3° | 180.0° |
C14 | C15 | C29 | C16 | 179.4° | 179.4° |
C14 | C15 | C29 | C28 | 144.9° | 90.0° |
C14 | C15 | C16 | C11 | 0.5° | 0.6° |
C14 | C15 | C16 | H1 | 179.5° | 179.5° |
C14 | C15 | C29 | H15 | 24.6° | 150.0° |
C14 | C15 | C29 | H16 | 94.8° | 30.0° |
C12 | C11 | C16 | C15 | 0.2° | 0.4° |
C12 | C11 | C16 | C10 | 179.9° | 179.6° |
C12 | C11 | C10 | N10 | 174.9° | 124.6° |
C12 | C11 | C16 | H1 | 179.7° | 179.7° |
C15 | C29 | C28 | H15 | 120.3° | 120.0° |
C15 | C29 | C28 | H16 | 120.3° | 120.0° |
C29 | C15 | C16 | C11 | 179.8° | 180.0° |
C15 | C29 | C28 | C26 | 175.0° | 180.0° |
C29 | C15 | C16 | H1 | 0.2° | 0.0° |
C29 | C15 | C14 | H14 | 0.3° | 0.3° |
C15 | C29 | H15 | H16 | 119.1° | 120.0° |
C15 | C29 | C28 | H17 | 64.8° | 60.0° |
C15 | C29 | C28 | H18 | 54.9° | 60.0° |
C16 | C15 | C29 | C28 | 35.7° | 90.5° |
C15 | C16 | C11 | H1 | 180.0° | 179.9° |
C15 | C16 | C11 | C10 | 179.9° | 180.0° |
C16 | C15 | C14 | H14 | 179.1° | 179.7° |
C16 | C15 | C29 | H15 | 156.0° | 29.4° |
C16 | C15 | C29 | H16 | 84.6° | 149.4° |
C29 | C28 | C26 | H17 | 120.2° | 120.0° |
C29 | C28 | C26 | H18 | 120.1° | 120.0° |
C29 | C28 | C26 | N21 | 62.0° | 54.8° |
C29 | C28 | C26 | C25 | 118.9° | 125.0° |
C28 | C29 | H15 | H16 | 119.1° | 120.0° |
C29 | C28 | H17 | H18 | 119.6° | 119.9° |
C16 | C11 | C10 | N10 | 5.0° | 55.8° |
C16 | C11 | C12 | H2 | 179.5° | 180.0° |
C10 | C11 | C16 | H1 | 0.1° | 0.1° |
C10 | C11 | C12 | H2 | 0.3° | 0.3° |
C28 | C26 | N21 | C25 | 179.0° | 179.7° |
C28 | C26 | N21 | C22 | 179.5° | 180.0° |
C28 | C26 | C25 | C24 | 179.6° | 179.8° |
C26 | C28 | C29 | H15 | 54.7° | 60.0° |
C26 | C28 | C29 | H16 | 64.6° | 60.0° |
C26 | C28 | H17 | H18 | 119.5° | 120.1° |
C28 | C26 | C25 | H25 | 0.4° | 0.0° |
C26 | N21 | C22 | N22 | 179.6° | 180.0° |
C26 | N21 | C22 | C23 | 0.1° | 0.0° |
N21 | C26 | C25 | C24 | 0.6° | 0.5° |
N21 | C26 | C28 | H17 | 177.8° | 174.7° |
N21 | C26 | C28 | H18 | 58.1° | 65.2° |
N21 | C26 | C25 | H25 | 179.4° | 179.8° |
C22 | N21 | C26 | C25 | 0.4° | 0.3° |
N21 | C22 | N22 | C23 | 179.7° | 180.0° |
N21 | C22 | C23 | C24 | 0.1° | 0.0° |
N21 | C22 | N22 | H19 | 0.0° | 0.0° |
N21 | C22 | N22 | H20 | 120.0° | 180.0° |
N21 | C22 | C23 | H21 | 179.9° | 180.0° |
C26 | C25 | C24 | H25 | 180.0° | 179.7° |
C26 | C25 | C24 | C23 | 0.5° | 0.5° |
C26 | C25 | C24 | C27 | 179.7° | 179.7° |
C25 | C26 | C28 | H17 | 1.2° | 5.0° |
C25 | C26 | C28 | H18 | 120.9° | 115.1° |
N22 | C22 | C23 | C24 | 179.8° | 180.0° |
C22 | N22 | H19 | H20 | 120.0° | 180.0° |
N22 | C22 | C23 | H21 | 0.2° | 0.0° |
C22 | C23 | C24 | C25 | 0.1° | 0.3° |
C22 | C23 | C24 | H21 | 180.0° | 180.0° |
C22 | C23 | C24 | C27 | 179.9° | 180.0° |
C23 | C22 | N22 | H19 | 179.7° | 180.0° |
C23 | C22 | N22 | H20 | 59.7° | 0.0° |
C25 | C24 | C23 | C27 | 179.8° | 179.7° |
C25 | C24 | C23 | H21 | 179.9° | 179.7° |
C25 | C24 | C27 | H22 | 89.9° | 89.7° |
C25 | C24 | C27 | H23 | 150.1° | 30.3° |
C25 | C24 | C27 | H24 | 30.1° | 150.3° |
C23 | C24 | C27 | H22 | 89.9° | 90.0° |
C23 | C24 | C27 | H23 | 30.1° | 150.0° |
C23 | C24 | C27 | H24 | 150.1° | 30.0° |
C23 | C24 | C25 | H25 | 179.5° | 179.8° |
C27 | C24 | C23 | H21 | 0.1° | 0.0° |
C24 | C27 | H22 | H23 | 120.0° | 120.0° |
C24 | C27 | H22 | H24 | 120.0° | 120.0° |
C24 | C27 | H23 | H24 | 120.0° | 120.0° |
C27 | C24 | C25 | H25 | 0.3° | 0.0° |
H3 | C09 | C08 | H5 | 173.3° | 180.0° |
H3 | C09 | C08 | H6 | 52.2° | 59.9° |
H4 | C09 | C08 | H5 | 67.3° | 59.9° |
H4 | C09 | C08 | H6 | 171.5° | 180.0° |
H11 | C07 | H12 | H13 | 120.0° | 120.0° |
H15 | C29 | C28 | H17 | 174.8° | 180.0° |
H15 | C29 | C28 | H18 | 65.4° | 60.0° |
H16 | C29 | C28 | H17 | 55.5° | 60.0° |
H16 | C29 | C28 | H18 | 175.2° | 180.0° |
H22 | C27 | H23 | H24 | 120.0° | 120.0° |