8E6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N19 | C20 | sing | 1.47Å | 1.46Å | |
N19 | C18 | sing | 1.47Å | 1.44Å | |
C20 | C14 | sing | 1.52Å | 1.52Å | |
C18 | C17 | sing | 1.53Å | 1.55Å | |
C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
C14 | C15 | doub | 1.35Å | 1.36Å | Aromatic |
C13 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
C17 | C15 | sing | 1.52Å | 1.50Å | |
C15 | S16 | sing | 1.70Å | 1.73Å | Aromatic |
N10 | C11 | sing | 1.37Å | 1.36Å | Aromatic |
N10 | C09 | sing | 1.38Å | 1.35Å | Aromatic |
C12 | C11 | sing | 1.47Å | 1.42Å | |
C12 | S16 | sing | 1.76Å | 1.71Å | Aromatic |
C11 | N21 | doub | 1.32Å | 1.34Å | Aromatic |
C08 | C09 | doub | 1.39Å | 1.42Å | Aromatic |
C08 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
C09 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
F07 | C06 | sing | 1.35Å | 1.40Å | |
C06 | C05 | doub | 1.38Å | 1.43Å | Aromatic |
N21 | C22 | sing | 1.35Å | 1.36Å | Aromatic |
C22 | C04 | doub | 1.41Å | 1.44Å | Aromatic |
C05 | C04 | sing | 1.39Å | 1.36Å | Aromatic |
C04 | C02 | sing | 1.47Å | 1.53Å | |
C02 | N01 | sing | 1.35Å | 1.47Å | |
C02 | O03 | doub | 1.22Å | 1.21Å | |
C05 | H1 | sing | 1.08Å | 1.08Å | |
C08 | H2 | sing | 1.08Å | 1.08Å | |
C13 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C18 | H7 | sing | 1.09Å | 1.10Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C20 | H9 | sing | 1.09Å | 1.10Å | |
N01 | H10 | sing | 0.97Å | 1.00Å | |
N01 | H11 | sing | 0.97Å | 1.00Å | |
N10 | H12 | sing | 0.97Å | 1.00Å | |
N19 | H13 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C20 | N19 | C18 | 115.7° | 111.2° |
N19 | C20 | C14 | 115.3° | 108.7° |
N19 | C20 | H8 | 108.0° | 109.6° |
N19 | C20 | H9 | 108.0° | 109.7° |
C20 | N19 | H13 | 107.9° | 111.0° |
N19 | C18 | C17 | 113.1° | 109.1° |
N19 | C18 | H6 | 108.6° | 109.5° |
N19 | C18 | H7 | 108.6° | 109.6° |
C18 | N19 | H13 | 107.9° | 111.0° |
C20 | C14 | C13 | 124.6° | 123.8° |
C20 | C14 | C15 | 120.4° | 122.3° |
C14 | C20 | H8 | 108.0° | 109.6° |
C14 | C20 | H9 | 108.0° | 109.6° |
C18 | C17 | C15 | 111.9° | 108.2° |
C18 | C17 | H4 | 108.9° | 109.7° |
C18 | C17 | H5 | 108.9° | 109.8° |
C17 | C18 | H6 | 108.6° | 109.5° |
C17 | C18 | H7 | 108.6° | 109.5° |
C13 | C14 | C15 | 115.0° | 113.9° |
C14 | C13 | C12 | 115.1° | 114.0° |
C14 | C13 | H3 | 122.5° | 123.0° |
C14 | C15 | C17 | 123.5° | 123.5° |
C14 | C15 | S16 | 106.9° | 111.2° |
C13 | C12 | C11 | 127.7° | 125.4° |
C13 | C12 | S16 | 105.8° | 109.2° |
C12 | C13 | H3 | 122.5° | 123.0° |
C17 | C15 | S16 | 129.6° | 125.3° |
C15 | C17 | H4 | 108.9° | 109.7° |
C15 | C17 | H5 | 108.9° | 109.7° |
C15 | S16 | C12 | 97.2° | 91.7° |
C11 | N10 | C09 | 108.6° | 107.0° |
N10 | C11 | C12 | 127.5° | 125.1° |
N10 | C11 | N21 | 108.4° | 109.6° |
C11 | N10 | H12 | 125.7° | 126.5° |
N10 | C09 | C08 | 133.8° | 133.7° |
N10 | C09 | C22 | 107.2° | 106.2° |
C09 | N10 | H12 | 125.7° | 126.5° |
C11 | C12 | S16 | 126.0° | 125.5° |
C12 | C11 | N21 | 123.6° | 125.2° |
C11 | N21 | C22 | 109.4° | 109.8° |
C09 | C08 | C06 | 119.5° | 120.2° |
C08 | C09 | C22 | 119.0° | 120.1° |
C09 | C08 | H2 | 120.2° | 119.9° |
C08 | C06 | F07 | 120.9° | 119.7° |
C08 | C06 | C05 | 120.9° | 120.6° |
C06 | C08 | H2 | 120.2° | 119.8° |
C09 | C22 | N21 | 106.3° | 107.4° |
C09 | C22 | C04 | 120.6° | 119.3° |
F07 | C06 | C05 | 118.2° | 119.7° |
C06 | C05 | C04 | 119.8° | 120.4° |
C06 | C05 | H1 | 120.1° | 119.8° |
N21 | C22 | C04 | 133.1° | 133.2° |
C22 | C04 | C05 | 120.2° | 119.4° |
C22 | C04 | C02 | 120.4° | 120.3° |
C05 | C04 | C02 | 119.4° | 120.3° |
C04 | C05 | H1 | 120.1° | 119.8° |
C04 | C02 | N01 | 120.2° | 120.0° |
C04 | C02 | O03 | 120.5° | 120.0° |
N01 | C02 | O03 | 119.2° | 120.0° |
C02 | N01 | H10 | 120.0° | 120.0° |
C02 | N01 | H11 | 120.0° | 120.1° |
H4 | C17 | H5 | 109.5° | 109.7° |
H6 | C18 | H7 | 109.5° | 109.5° |
H8 | C20 | H9 | 109.5° | 109.6° |
H10 | N01 | H11 | 120.0° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C20 | N19 | C18 | H13 | 120.9° | 124.1° |
N19 | C20 | C14 | H8 | 120.9° | 119.8° |
N19 | C20 | C14 | H9 | 120.8° | 119.9° |
C20 | N19 | C18 | C17 | 53.7° | 72.1° |
N19 | C20 | C14 | C13 | 171.1° | 162.8° |
N19 | C20 | C14 | C15 | 8.7° | 17.2° |
C20 | N19 | C18 | H6 | 174.3° | 168.0° |
C20 | N19 | C18 | H7 | 66.8° | 47.8° |
N19 | C20 | H8 | H9 | 117.4° | 120.5° |
C18 | N19 | C20 | C14 | 36.9° | 52.6° |
N19 | C18 | C17 | H6 | 120.5° | 119.9° |
N19 | C18 | C17 | H7 | 120.6° | 120.0° |
N19 | C18 | C17 | C15 | 41.2° | 49.2° |
N19 | C18 | C17 | H4 | 79.2° | 70.4° |
N19 | C18 | C17 | H5 | 161.5° | 168.9° |
N19 | C18 | H6 | H7 | 118.4° | 120.2° |
C18 | N19 | C20 | H8 | 83.9° | 67.2° |
C18 | N19 | C20 | H9 | 157.8° | 172.4° |
C20 | C14 | C13 | C15 | 179.8° | 180.0° |
C20 | C14 | C13 | C12 | 178.5° | 179.9° |
C20 | C14 | C15 | C17 | 1.3° | 0.1° |
C20 | C14 | C15 | S16 | 179.7° | 179.7° |
C20 | C14 | C13 | H3 | 1.4° | 0.1° |
C14 | C20 | H8 | H9 | 117.4° | 120.4° |
C14 | C20 | N19 | H13 | 84.0° | 176.7° |
C18 | C17 | C15 | C14 | 14.5° | 15.7° |
C18 | C17 | C15 | H4 | 120.4° | 119.7° |
C18 | C17 | C15 | H5 | 120.4° | 119.7° |
C18 | C17 | C15 | S16 | 164.2° | 164.5° |
C18 | C17 | H4 | H5 | 118.9° | 120.7° |
C17 | C18 | H6 | H7 | 118.4° | 120.2° |
C17 | C18 | N19 | H13 | 67.2° | 163.8° |
C14 | C13 | C12 | H3 | 180.0° | 180.0° |
C13 | C14 | C15 | C17 | 178.9° | 179.9° |
C13 | C14 | C15 | S16 | 0.1° | 0.3° |
C14 | C13 | C12 | C11 | 174.7° | 179.9° |
C14 | C13 | C12 | S16 | 2.5° | 0.2° |
C13 | C14 | C20 | H8 | 68.0° | 77.5° |
C13 | C14 | C20 | H9 | 50.3° | 42.9° |
C15 | C14 | C13 | C12 | 1.6° | 0.1° |
C14 | C15 | C17 | S16 | 178.8° | 179.8° |
C14 | C15 | S16 | C12 | 1.4° | 0.4° |
C15 | C14 | C13 | H3 | 178.4° | 179.9° |
C14 | C15 | C17 | H4 | 105.8° | 103.9° |
C14 | C15 | C17 | H5 | 134.9° | 135.5° |
C15 | C14 | C20 | H8 | 112.2° | 102.5° |
C15 | C14 | C20 | H9 | 129.5° | 137.1° |
C13 | C12 | S16 | C15 | 2.2° | 0.4° |
C13 | C12 | C11 | N10 | 4.1° | 179.8° |
C13 | C12 | C11 | S16 | 170.7° | 179.7° |
C13 | C12 | C11 | N21 | 167.1° | 0.3° |
C17 | C15 | S16 | C12 | 177.5° | 179.8° |
C15 | C17 | H4 | H5 | 118.9° | 120.6° |
C15 | C17 | C18 | H6 | 161.7° | 169.1° |
C15 | C17 | C18 | H7 | 79.4° | 70.7° |
C15 | S16 | C12 | C11 | 174.5° | 179.9° |
S16 | C15 | C17 | H4 | 75.4° | 75.8° |
S16 | C15 | C17 | H5 | 43.9° | 44.8° |
C11 | N10 | C09 | H12 | 180.0° | 179.8° |
N10 | C11 | C12 | N21 | 171.2° | 179.9° |
N10 | C11 | C12 | S16 | 174.8° | 0.1° |
C11 | N10 | C09 | C08 | 177.7° | 180.0° |
C11 | N10 | C09 | C22 | 1.4° | 0.2° |
N10 | C11 | N21 | C22 | 2.4° | 0.1° |
C09 | N10 | C11 | C12 | 174.7° | 179.9° |
C09 | N10 | C11 | N21 | 2.4° | 0.2° |
N10 | C09 | C08 | C22 | 179.1° | 179.8° |
N10 | C09 | C08 | C06 | 179.8° | 180.0° |
N10 | C09 | C22 | N21 | 0.1° | 0.1° |
N10 | C09 | C22 | C04 | 179.6° | 179.7° |
N10 | C09 | C08 | H2 | 0.2° | 0.2° |
C12 | C11 | N21 | C22 | 175.1° | 180.0° |
C11 | C12 | C13 | H3 | 5.4° | 0.1° |
C12 | C11 | N10 | H12 | 5.3° | 0.1° |
S16 | C12 | C11 | N21 | 3.6° | 179.9° |
S16 | C12 | C13 | H3 | 177.5° | 179.8° |
C11 | N21 | C22 | C09 | 1.6° | 0.0° |
C11 | N21 | C22 | C04 | 178.0° | 179.6° |
N21 | C11 | N10 | H12 | 177.6° | 180.0° |
C09 | C08 | C06 | H2 | 180.0° | 179.8° |
C09 | C08 | C06 | F07 | 179.2° | 179.9° |
C09 | C08 | C06 | C05 | 0.8° | 0.0° |
C08 | C09 | C22 | N21 | 179.4° | 180.0° |
C08 | C09 | C22 | C04 | 0.3° | 0.4° |
C08 | C09 | N10 | H12 | 2.3° | 0.2° |
C06 | C08 | C09 | C22 | 0.7° | 0.2° |
C08 | C06 | F07 | C05 | 180.0° | 179.9° |
C08 | C06 | C05 | C04 | 0.4° | 0.0° |
C08 | C06 | C05 | H1 | 179.6° | 180.0° |
C09 | C22 | N21 | C04 | 179.6° | 179.5° |
C09 | C22 | C04 | C05 | 0.1° | 0.4° |
C09 | C22 | C04 | C02 | 178.6° | 179.8° |
C22 | C09 | C08 | H2 | 179.3° | 179.9° |
C22 | C09 | N10 | H12 | 178.6° | 180.0° |
F07 | C06 | C05 | C04 | 179.6° | 179.9° |
F07 | C06 | C05 | H1 | 0.4° | 0.1° |
F07 | C06 | C08 | H2 | 0.8° | 0.2° |
C06 | C05 | C04 | C22 | 0.0° | 0.2° |
C06 | C05 | C04 | H1 | 180.0° | 179.9° |
C06 | C05 | C04 | C02 | 178.5° | 180.0° |
C05 | C06 | C08 | H2 | 179.2° | 179.7° |
N21 | C22 | C04 | C05 | 179.6° | 179.9° |
N21 | C22 | C04 | C02 | 1.9° | 0.3° |
C22 | C04 | C05 | C02 | 178.5° | 179.8° |
C22 | C04 | C02 | N01 | 3.5° | 179.7° |
C22 | C04 | C02 | O03 | 173.9° | 0.5° |
C22 | C04 | C05 | H1 | 180.0° | 179.7° |
C05 | C04 | C02 | N01 | 178.0° | 0.0° |
C05 | C04 | C02 | O03 | 4.6° | 179.7° |
C04 | C02 | N01 | O03 | 177.5° | 179.8° |
C02 | C04 | C05 | H1 | 1.4° | 0.1° |
C04 | C02 | N01 | H10 | 177.5° | 179.8° |
C04 | C02 | N01 | H11 | 2.6° | 0.3° |
C02 | N01 | H10 | H11 | 180.0° | 180.0° |
O03 | C02 | N01 | H10 | 0.0° | 0.0° |
O03 | C02 | N01 | H11 | 180.0° | 179.9° |
H4 | C17 | C18 | H6 | 41.3° | 49.4° |
H4 | C17 | C18 | H7 | 160.2° | 169.6° |
H5 | C17 | C18 | H6 | 77.9° | 71.2° |
H5 | C17 | C18 | H7 | 41.0° | 49.0° |
H6 | C18 | N19 | H13 | 53.3° | 43.9° |
H7 | C18 | N19 | H13 | 172.2° | 76.3° |
H8 | C20 | N19 | H13 | 155.2° | 56.9° |
H9 | C20 | N19 | H13 | 36.9° | 63.5° |