KM7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | N20 | sing | 1.47Å | 1.47Å | |
C22 | N20 | sing | 1.47Å | 1.47Å | |
N20 | C19 | sing | 1.47Å | 1.48Å | |
C19 | C18 | sing | 1.47Å | 1.47Å | |
C18 | C17 | trip | 1.17Å | 1.18Å | |
C17 | C15 | sing | 1.43Å | 1.29Å | |
C15 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
C15 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
N02 | C02 | sing | 1.39Å | 1.35Å | |
C08 | C06 | sing | 1.51Å | 1.51Å | |
C08 | C09 | sing | 1.53Å | 1.53Å | |
N01 | C02 | doub | 1.32Å | 1.34Å | Aromatic |
N01 | C06 | sing | 1.32Å | 1.35Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | C09 | sing | 1.51Å | 1.51Å | |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | F13 | sing | 1.35Å | 1.35Å | |
C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
C04 | C07 | sing | 1.51Å | 1.51Å | |
C03 | H1 | sing | 1.08Å | 1.08Å | |
C05 | H2 | sing | 1.08Å | 1.08Å | |
C07 | H3 | sing | 1.09Å | 1.10Å | |
C07 | H4 | sing | 1.09Å | 1.10Å | |
C07 | H5 | sing | 1.09Å | 1.10Å | |
C08 | H6 | sing | 1.09Å | 1.10Å | |
C08 | H7 | sing | 1.09Å | 1.10Å | |
C09 | H8 | sing | 1.09Å | 1.10Å | |
C09 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C14 | H11 | sing | 1.08Å | 1.08Å | |
C16 | H12 | sing | 1.08Å | 1.08Å | |
C19 | H13 | sing | 1.09Å | 1.10Å | |
C19 | H14 | sing | 1.09Å | 1.10Å | |
C21 | H15 | sing | 1.09Å | 1.10Å | |
C21 | H16 | sing | 1.09Å | 1.10Å | |
C21 | H17 | sing | 1.09Å | 1.10Å | |
C22 | H18 | sing | 1.09Å | 1.10Å | |
C22 | H19 | sing | 1.09Å | 1.10Å | |
C22 | H20 | sing | 1.09Å | 1.10Å | |
N02 | H21 | sing | 0.97Å | 1.00Å | |
N02 | H22 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C21 | N20 | C22 | 109.7° | 111.0° |
C21 | N20 | C19 | 110.8° | 111.0° |
N20 | C21 | H15 | 109.5° | 109.5° |
N20 | C21 | H16 | 109.5° | 109.5° |
N20 | C21 | H17 | 109.5° | 109.5° |
C22 | N20 | C19 | 110.5° | 111.0° |
N20 | C22 | H18 | 109.5° | 109.5° |
N20 | C22 | H19 | 109.5° | 109.5° |
N20 | C22 | H20 | 109.4° | 109.5° |
N20 | C19 | C18 | 107.7° | 109.5° |
N20 | C19 | H13 | 109.9° | 109.5° |
N20 | C19 | H14 | 109.9° | 109.5° |
C19 | C18 | C17 | 176.5° | 179.9° |
C18 | C19 | H13 | 109.9° | 109.5° |
C18 | C19 | H14 | 109.9° | 109.4° |
C18 | C17 | C15 | 179.1° | 179.9° |
C17 | C15 | C16 | 119.9° | 120.2° |
C17 | C15 | C14 | 120.8° | 120.1° |
C16 | C15 | C14 | 119.2° | 119.7° |
C15 | C16 | C11 | 119.6° | 119.9° |
C15 | C16 | H12 | 120.2° | 120.0° |
C15 | C14 | C13 | 120.9° | 119.8° |
C15 | C14 | H11 | 119.5° | 120.1° |
C16 | C11 | C09 | 119.9° | 119.9° |
C16 | C11 | C12 | 120.5° | 120.1° |
C11 | C16 | H12 | 120.2° | 120.0° |
N02 | C02 | N01 | 118.3° | 119.7° |
N02 | C02 | C03 | 122.1° | 119.7° |
C02 | N02 | H21 | 109.5° | 120.0° |
C02 | N02 | H22 | 109.5° | 120.0° |
C06 | C08 | C09 | 98.7° | 109.5° |
C08 | C06 | N01 | 120.5° | 119.6° |
C08 | C06 | C05 | 119.5° | 119.6° |
C06 | C08 | H6 | 112.1° | 109.5° |
C06 | C08 | H7 | 112.1° | 109.5° |
C08 | C09 | C11 | 115.0° | 109.5° |
C09 | C08 | H6 | 112.1° | 109.5° |
C09 | C08 | H7 | 112.1° | 109.4° |
C08 | C09 | H8 | 108.1° | 109.4° |
C08 | C09 | H9 | 108.1° | 109.5° |
C02 | N01 | C06 | 122.3° | 121.6° |
N01 | C02 | C03 | 119.5° | 120.6° |
N01 | C06 | C05 | 119.9° | 120.8° |
C14 | C13 | C12 | 119.9° | 120.1° |
C14 | C13 | F13 | 121.9° | 119.9° |
C13 | C14 | H11 | 119.6° | 120.1° |
C02 | C03 | C04 | 119.2° | 119.1° |
C02 | C03 | H1 | 120.4° | 120.4° |
C06 | C05 | C04 | 119.4° | 119.4° |
C06 | C05 | H2 | 120.3° | 120.3° |
C09 | C11 | C12 | 119.5° | 120.0° |
C11 | C09 | H8 | 108.0° | 109.4° |
C11 | C09 | H9 | 108.0° | 109.5° |
C11 | C12 | C13 | 119.9° | 120.3° |
C11 | C12 | H10 | 120.1° | 119.8° |
C12 | C13 | F13 | 118.2° | 120.0° |
C13 | C12 | H10 | 120.1° | 119.9° |
C03 | C04 | C05 | 119.6° | 118.5° |
C03 | C04 | C07 | 122.2° | 120.7° |
C04 | C03 | H1 | 120.4° | 120.5° |
C05 | C04 | C07 | 118.2° | 120.8° |
C04 | C05 | H2 | 120.3° | 120.3° |
C04 | C07 | H3 | 109.5° | 109.5° |
C04 | C07 | H4 | 109.5° | 109.4° |
C04 | C07 | H5 | 109.5° | 109.5° |
H3 | C07 | H4 | 109.4° | 109.4° |
H3 | C07 | H5 | 109.5° | 109.5° |
H4 | C07 | H5 | 109.5° | 109.5° |
H6 | C08 | H7 | 109.5° | 109.5° |
H8 | C09 | H9 | 109.5° | 109.5° |
H13 | C19 | H14 | 109.5° | 109.4° |
H15 | C21 | H16 | 109.5° | 109.4° |
H15 | C21 | H17 | 109.5° | 109.4° |
H16 | C21 | H17 | 109.5° | 109.5° |
H18 | C22 | H19 | 109.5° | 109.5° |
H18 | C22 | H20 | 109.5° | 109.4° |
H19 | C22 | H20 | 109.5° | 109.4° |
H21 | N02 | H22 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C21 | N20 | C22 | C19 | 122.5° | 124.0° |
C21 | N20 | C19 | C18 | 165.8° | 66.1° |
C21 | N20 | C19 | H13 | 74.4° | 54.0° |
C21 | N20 | C19 | H14 | 46.1° | 174.0° |
N20 | C21 | H15 | H16 | 120.0° | 120.0° |
N20 | C21 | H15 | H17 | 120.0° | 120.0° |
N20 | C21 | H16 | H17 | 120.0° | 120.1° |
C21 | N20 | C22 | H18 | 180.0° | 64.0° |
C21 | N20 | C22 | H19 | 60.0° | 176.0° |
C21 | N20 | C22 | H20 | 60.0° | 56.0° |
C22 | N20 | C19 | C18 | 72.3° | 169.9° |
C22 | N20 | C19 | H13 | 47.4° | 70.0° |
C22 | N20 | C19 | H14 | 167.9° | 50.0° |
C22 | N20 | C21 | H15 | 180.0° | 60.0° |
C22 | N20 | C21 | H16 | 60.0° | 180.0° |
C22 | N20 | C21 | H17 | 60.0° | 59.9° |
N20 | C22 | H18 | H19 | 120.0° | 120.0° |
N20 | C22 | H18 | H20 | 120.0° | 120.0° |
N20 | C22 | H19 | H20 | 120.0° | 120.0° |
N20 | C19 | C18 | H13 | 119.7° | 120.0° |
N20 | C19 | C18 | H14 | 119.7° | 120.0° |
N20 | C19 | C18 | C17 | 143.9° | 117.0° |
N20 | C19 | H13 | H14 | 120.8° | 120.0° |
C19 | N20 | C21 | H15 | 57.7° | 176.0° |
C19 | N20 | C21 | H16 | 62.3° | 56.0° |
C19 | N20 | C21 | H17 | 177.7° | 64.0° |
C19 | N20 | C22 | H18 | 57.5° | 60.0° |
C19 | N20 | C22 | H19 | 177.5° | 60.0° |
C19 | N20 | C22 | H20 | 62.5° | 180.0° |
C19 | C18 | C17 | C15 | 39.4° | 171.4° |
C18 | C19 | H13 | H14 | 120.8° | 120.0° |
C18 | C17 | C15 | C16 | 87.0° | 5.7° |
C18 | C17 | C15 | C14 | 94.5° | 174.8° |
C17 | C18 | C19 | H13 | 96.4° | 3.0° |
C17 | C18 | C19 | H14 | 24.1° | 123.0° |
C17 | C15 | C16 | C14 | 178.5° | 179.5° |
C17 | C15 | C16 | C11 | 178.5° | 180.0° |
C17 | C15 | C14 | C13 | 178.5° | 179.7° |
C17 | C15 | C14 | H11 | 1.5° | 0.2° |
C17 | C15 | C16 | H12 | 1.5° | 0.5° |
C15 | C16 | C11 | H12 | 180.0° | 179.5° |
C16 | C15 | C14 | C13 | 0.0° | 0.2° |
C15 | C16 | C11 | C09 | 180.0° | 179.8° |
C15 | C16 | C11 | C12 | 0.3° | 0.5° |
C16 | C15 | C14 | H11 | 180.0° | 179.7° |
C14 | C15 | C16 | C11 | 0.0° | 0.5° |
C15 | C14 | C13 | H11 | 180.0° | 180.0° |
C15 | C14 | C13 | C12 | 0.3° | 0.0° |
C15 | C14 | C13 | F13 | 179.6° | 180.0° |
C14 | C15 | C16 | H12 | 180.0° | 180.0° |
C16 | C11 | C09 | C08 | 6.7° | 90.3° |
C16 | C11 | C09 | C12 | 179.8° | 179.7° |
C16 | C11 | C12 | C13 | 0.5° | 0.3° |
C16 | C11 | C09 | H8 | 114.1° | 149.8° |
C16 | C11 | C09 | H9 | 127.6° | 29.7° |
C16 | C11 | C12 | H10 | 179.5° | 179.7° |
N02 | C02 | N01 | C03 | 178.9° | 179.8° |
N02 | C02 | N01 | C06 | 179.6° | 179.7° |
N02 | C02 | C03 | C04 | 179.3° | 179.7° |
N02 | C02 | C03 | H1 | 0.7° | 0.3° |
C02 | N02 | H21 | H22 | 120.0° | 180.0° |
C06 | C08 | C09 | H6 | 118.2° | 120.0° |
C06 | C08 | C09 | H7 | 118.2° | 120.0° |
C08 | C06 | N01 | C02 | 177.9° | 180.0° |
C08 | C06 | N01 | C05 | 176.2° | 179.9° |
C06 | C08 | C09 | C11 | 178.7° | 179.9° |
C08 | C06 | C05 | C04 | 177.0° | 180.0° |
C08 | C06 | C05 | H2 | 3.0° | 0.1° |
C06 | C08 | H6 | H7 | 125.0° | 120.0° |
C06 | C08 | C09 | H8 | 60.5° | 60.0° |
C06 | C08 | C09 | H9 | 57.9° | 60.0° |
C09 | C08 | C06 | N01 | 80.7° | 55.0° |
C09 | C08 | C06 | C05 | 95.5° | 125.0° |
C08 | C09 | C11 | H8 | 120.8° | 119.9° |
C08 | C09 | C11 | H9 | 120.8° | 120.0° |
C08 | C09 | C11 | C12 | 173.1° | 90.0° |
C09 | C08 | H6 | H7 | 125.0° | 120.0° |
C08 | C09 | H8 | H9 | 117.5° | 120.0° |
C02 | N01 | C06 | C05 | 1.7° | 0.1° |
N01 | C02 | C03 | C04 | 0.4° | 0.0° |
N01 | C02 | C03 | H1 | 179.6° | 180.0° |
N01 | C02 | N02 | H21 | 0.0° | 179.7° |
N01 | C02 | N02 | H22 | 120.0° | 0.2° |
C06 | N01 | C02 | C03 | 1.5° | 0.0° |
N01 | C06 | C05 | C04 | 0.7° | 0.1° |
N01 | C06 | C05 | H2 | 179.3° | 180.0° |
N01 | C06 | C08 | H6 | 37.5° | 65.0° |
N01 | C06 | C08 | H7 | 161.1° | 175.0° |
C14 | C13 | C12 | C11 | 0.6° | 0.0° |
C14 | C13 | C12 | F13 | 179.4° | 179.9° |
C14 | C13 | C12 | H10 | 179.4° | 180.0° |
C02 | C03 | C04 | H1 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 0.5° | 0.0° |
C02 | C03 | C04 | C07 | 179.9° | 180.0° |
C03 | C02 | N02 | H21 | 178.9° | 0.1° |
C03 | C02 | N02 | H22 | 58.9° | 180.0° |
C06 | C05 | C04 | C03 | 0.3° | 0.1° |
C06 | C05 | C04 | H2 | 180.0° | 179.9° |
C06 | C05 | C04 | C07 | 179.7° | 180.0° |
C05 | C06 | C08 | H6 | 146.2° | 114.9° |
C05 | C06 | C08 | H7 | 22.7° | 5.1° |
C09 | C11 | C12 | C13 | 179.7° | 180.0° |
C11 | C09 | C08 | H6 | 60.5° | 60.0° |
C11 | C09 | C08 | H7 | 63.1° | 60.0° |
C11 | C09 | H8 | H9 | 117.4° | 120.0° |
C09 | C11 | C12 | H10 | 0.3° | 0.0° |
C09 | C11 | C16 | H12 | 0.0° | 0.3° |
C11 | C12 | C13 | H10 | 180.0° | 180.0° |
C11 | C12 | C13 | F13 | 179.9° | 180.0° |
C12 | C11 | C09 | H8 | 66.1° | 29.9° |
C12 | C11 | C09 | H9 | 52.2° | 150.0° |
C12 | C11 | C16 | H12 | 179.8° | 180.0° |
C12 | C13 | C14 | H11 | 179.8° | 180.0° |
F13 | C13 | C12 | H10 | 0.1° | 0.0° |
F13 | C13 | C14 | H11 | 0.4° | 0.1° |
C03 | C04 | C05 | C07 | 179.4° | 180.0° |
C03 | C04 | C05 | H2 | 179.7° | 180.0° |
C03 | C04 | C07 | H3 | 90.3° | 90.0° |
C03 | C04 | C07 | H4 | 149.7° | 150.1° |
C03 | C04 | C07 | H5 | 29.7° | 30.0° |
C05 | C04 | C03 | H1 | 179.5° | 179.9° |
C05 | C04 | C07 | H3 | 90.2° | 90.0° |
C05 | C04 | C07 | H4 | 29.7° | 29.9° |
C05 | C04 | C07 | H5 | 149.7° | 149.9° |
C07 | C04 | C03 | H1 | 0.1° | 0.0° |
C07 | C04 | C05 | H2 | 0.2° | 0.1° |
C04 | C07 | H3 | H4 | 120.0° | 119.9° |
C04 | C07 | H3 | H5 | 120.0° | 120.1° |
C04 | C07 | H4 | H5 | 120.0° | 120.0° |
H3 | C07 | H4 | H5 | 120.0° | 120.0° |
H6 | C08 | C09 | H8 | 178.7° | 180.0° |
H6 | C08 | C09 | H9 | 60.3° | 60.0° |
H7 | C08 | C09 | H8 | 57.7° | 60.0° |
H7 | C08 | C09 | H9 | 176.1° | 180.0° |
H15 | C21 | H16 | H17 | 120.0° | 120.0° |
H18 | C22 | H19 | H20 | 120.0° | 120.0° |