KK8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C25 | N24 | doub | 1.32Å | 1.35Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
N24 | C23 | sing | 1.32Å | 1.35Å | Aromatic |
C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
C27 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
C22 | C17 | sing | 1.48Å | 1.47Å | |
C17 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
C16 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
O20 | C13 | doub | 1.21Å | 1.22Å | |
C14 | C13 | sing | 1.48Å | 1.49Å | |
C14 | N15 | doub | 1.33Å | 1.35Å | Aromatic |
C13 | N01 | sing | 1.35Å | 1.38Å | |
C19 | N15 | sing | 1.32Å | 1.35Å | Aromatic |
C07 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
C07 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
N01 | C02 | sing | 1.40Å | 1.41Å | |
C02 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
C05 | C04 | sing | 1.40Å | 1.41Å | Aromatic |
C04 | C11 | sing | 1.48Å | 1.46Å | |
C28 | C21 | sing | 1.53Å | 1.51Å | |
C28 | C29 | sing | 1.53Å | 1.50Å | |
C11 | N10 | doub | 1.31Å | 1.32Å | Aromatic |
C11 | N12 | sing | 1.37Å | 1.38Å | Aromatic |
C21 | N12 | sing | 1.47Å | 1.43Å | |
C21 | C29 | sing | 1.53Å | 1.51Å | |
N10 | N09 | sing | 1.28Å | 1.38Å | Aromatic |
N12 | C08 | sing | 1.36Å | 1.36Å | Aromatic |
N09 | C08 | doub | 1.31Å | 1.32Å | Aromatic |
N01 | H1 | sing | 0.97Å | 1.00Å | |
C03 | H2 | sing | 1.08Å | 1.08Å | |
C05 | H3 | sing | 1.08Å | 1.08Å | |
C06 | H4 | sing | 1.08Å | 1.08Å | |
C07 | H5 | sing | 1.08Å | 1.08Å | |
C08 | H6 | sing | 1.08Å | 1.08Å | |
C16 | H7 | sing | 1.08Å | 1.08Å | |
C18 | H8 | sing | 1.08Å | 1.08Å | |
C19 | H9 | sing | 1.08Å | 1.08Å | |
C21 | H10 | sing | 1.09Å | 1.10Å | |
C23 | H11 | sing | 1.08Å | 1.08Å | |
C25 | H12 | sing | 1.08Å | 1.08Å | |
C26 | H13 | sing | 1.08Å | 1.08Å | |
C27 | H14 | sing | 1.08Å | 1.08Å | |
C28 | H15 | sing | 1.09Å | 1.10Å | |
C28 | H16 | sing | 1.09Å | 1.10Å | |
C29 | H17 | sing | 1.09Å | 1.10Å | |
C29 | H18 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N24 | C25 | C26 | 123.2° | 121.0° |
C25 | N24 | C23 | 116.8° | 121.9° |
N24 | C25 | H12 | 118.4° | 119.5° |
C25 | C26 | C27 | 118.4° | 119.3° |
C26 | C25 | H12 | 118.4° | 119.5° |
C25 | C26 | H13 | 120.8° | 120.3° |
N24 | C23 | C22 | 125.8° | 120.6° |
N24 | C23 | H11 | 117.1° | 119.7° |
C26 | C27 | C22 | 120.3° | 118.3° |
C27 | C26 | H13 | 120.8° | 120.3° |
C26 | C27 | H14 | 119.8° | 120.9° |
C23 | C22 | C27 | 115.5° | 118.9° |
C23 | C22 | C17 | 121.2° | 120.6° |
C22 | C23 | H11 | 117.1° | 119.7° |
C27 | C22 | C17 | 123.3° | 120.5° |
C22 | C27 | H14 | 119.8° | 120.8° |
C22 | C17 | C16 | 119.0° | 120.9° |
C22 | C17 | C18 | 123.4° | 120.9° |
C16 | C17 | C18 | 117.6° | 118.3° |
C17 | C16 | C14 | 119.1° | 118.9° |
C17 | C16 | H7 | 120.5° | 120.6° |
C17 | C18 | C19 | 119.6° | 119.2° |
C17 | C18 | H8 | 120.2° | 120.4° |
C16 | C14 | C13 | 121.3° | 119.6° |
C16 | C14 | N15 | 123.7° | 120.7° |
C14 | C16 | H7 | 120.4° | 120.5° |
C18 | C19 | N15 | 123.4° | 121.0° |
C19 | C18 | H8 | 120.2° | 120.4° |
C18 | C19 | H9 | 118.3° | 119.5° |
O20 | C13 | C14 | 118.1° | 120.0° |
O20 | C13 | N01 | 126.6° | 120.0° |
C13 | C14 | N15 | 115.0° | 119.7° |
C14 | C13 | N01 | 115.3° | 120.0° |
C14 | N15 | C19 | 116.7° | 121.9° |
C13 | N01 | C02 | 127.5° | 120.0° |
C13 | N01 | H1 | 116.2° | 120.0° |
N15 | C19 | H9 | 118.3° | 119.5° |
C02 | C07 | C06 | 120.0° | 120.2° |
C07 | C02 | N01 | 125.2° | 120.0° |
C07 | C02 | C03 | 119.4° | 120.0° |
C02 | C07 | H5 | 120.0° | 119.9° |
C07 | C06 | C05 | 120.4° | 120.2° |
C07 | C06 | H4 | 119.8° | 119.8° |
C06 | C07 | H5 | 120.0° | 119.9° |
N01 | C02 | C03 | 115.3° | 120.0° |
C02 | N01 | H1 | 116.3° | 120.0° |
C02 | C03 | C04 | 121.2° | 119.7° |
C02 | C03 | H2 | 119.4° | 120.2° |
C06 | C05 | C04 | 120.4° | 120.0° |
C06 | C05 | H3 | 119.8° | 120.0° |
C05 | C06 | H4 | 119.8° | 120.0° |
C03 | C04 | C05 | 118.6° | 119.8° |
C03 | C04 | C11 | 121.6° | 120.1° |
C04 | C03 | H2 | 119.4° | 120.1° |
C05 | C04 | C11 | 119.7° | 120.1° |
C04 | C05 | H3 | 119.8° | 120.0° |
C04 | C11 | N10 | 123.3° | 126.5° |
C04 | C11 | N12 | 129.6° | 126.5° |
C21 | C28 | C29 | 60.1° | 60.0° |
C28 | C21 | N12 | 122.0° | 117.5° |
C28 | C21 | C29 | 59.5° | 60.0° |
C28 | C21 | H10 | 114.0° | 117.6° |
C21 | C28 | H15 | 120.0° | 117.5° |
C21 | C28 | H16 | 120.0° | 117.5° |
C28 | C29 | C21 | 60.4° | 60.0° |
C29 | C28 | H15 | 120.0° | 117.5° |
C29 | C28 | H16 | 120.0° | 117.5° |
C28 | C29 | H17 | 119.9° | 117.5° |
C28 | C29 | H18 | 119.9° | 117.5° |
N10 | C11 | N12 | 107.1° | 107.0° |
C11 | N10 | N09 | 109.2° | 109.7° |
C11 | N12 | C21 | 130.3° | 127.1° |
C11 | N12 | C08 | 107.2° | 105.8° |
N12 | C21 | C29 | 120.2° | 117.4° |
C21 | N12 | C08 | 122.4° | 127.1° |
N12 | C21 | H10 | 115.5° | 115.6° |
C29 | C21 | H10 | 114.0° | 117.5° |
C21 | C29 | H17 | 119.9° | 117.5° |
C21 | C29 | H18 | 119.9° | 117.5° |
N10 | N09 | C08 | 107.3° | 110.1° |
N12 | C08 | N09 | 109.3° | 107.4° |
N12 | C08 | H6 | 125.4° | 126.3° |
N09 | C08 | H6 | 125.3° | 126.3° |
H15 | C28 | H16 | 109.5° | 115.5° |
H17 | C29 | H18 | 109.5° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N24 | C25 | C26 | H12 | 180.0° | 179.9° |
N24 | C25 | C26 | C27 | 0.1° | 0.3° |
C25 | N24 | C23 | C22 | 0.2° | 0.0° |
C25 | N24 | C23 | H11 | 179.8° | 180.0° |
N24 | C25 | C26 | H13 | 179.9° | 180.0° |
C26 | C25 | N24 | C23 | 0.2° | 0.0° |
C25 | C26 | C27 | H13 | 180.0° | 179.7° |
C25 | C26 | C27 | C22 | 0.0° | 0.5° |
C25 | C26 | C27 | H14 | 180.0° | 179.9° |
N24 | C23 | C22 | H11 | 180.0° | 179.9° |
N24 | C23 | C22 | C27 | 0.1° | 0.3° |
N24 | C23 | C22 | C17 | 178.7° | 180.0° |
C23 | N24 | C25 | H12 | 179.8° | 179.9° |
C26 | C27 | C22 | C23 | 0.0° | 0.5° |
C26 | C27 | C22 | H14 | 180.0° | 179.5° |
C26 | C27 | C22 | C17 | 178.6° | 179.8° |
C27 | C26 | C25 | H12 | 179.9° | 179.8° |
C23 | C22 | C27 | C17 | 178.5° | 179.7° |
C23 | C22 | C17 | C16 | 35.2° | 0.0° |
C23 | C22 | C17 | C18 | 146.5° | 179.9° |
C23 | C22 | C27 | H14 | 180.0° | 179.9° |
C27 | C22 | C17 | C16 | 143.2° | 179.7° |
C27 | C22 | C17 | C18 | 35.1° | 0.2° |
C27 | C22 | C23 | H11 | 179.9° | 179.8° |
C22 | C27 | C26 | H13 | 180.0° | 179.8° |
C22 | C17 | C16 | C18 | 178.4° | 180.0° |
C22 | C17 | C16 | C14 | 179.3° | 180.0° |
C22 | C17 | C18 | C19 | 178.9° | 179.7° |
C22 | C17 | C16 | H7 | 0.7° | 0.0° |
C22 | C17 | C18 | H8 | 1.1° | 0.1° |
C17 | C22 | C23 | H11 | 1.3° | 0.1° |
C17 | C22 | C27 | H14 | 1.5° | 0.2° |
C17 | C16 | C14 | H7 | 180.0° | 179.9° |
C16 | C17 | C18 | C19 | 0.5° | 0.3° |
C17 | C16 | C14 | C13 | 179.3° | 180.0° |
C17 | C16 | C14 | N15 | 0.8° | 0.3° |
C16 | C17 | C18 | H8 | 179.5° | 180.0° |
C18 | C17 | C16 | C14 | 0.9° | 0.1° |
C17 | C18 | C19 | H8 | 180.0° | 179.7° |
C17 | C18 | C19 | N15 | 0.1° | 0.3° |
C18 | C17 | C16 | H7 | 179.2° | 180.0° |
C17 | C18 | C19 | H9 | 179.9° | 180.0° |
C16 | C14 | C13 | O20 | 5.6° | 0.3° |
C16 | C14 | C13 | N15 | 178.6° | 179.7° |
C16 | C14 | C13 | N01 | 176.2° | 179.7° |
C16 | C14 | N15 | C19 | 0.4° | 0.3° |
C18 | C19 | N15 | C14 | 0.0° | 0.0° |
C18 | C19 | N15 | H9 | 180.0° | 179.7° |
O20 | C13 | C14 | N01 | 178.2° | 180.0° |
O20 | C13 | C14 | N15 | 172.9° | 180.0° |
O20 | C13 | N01 | C02 | 0.4° | 4.0° |
O20 | C13 | N01 | H1 | 179.6° | 175.8° |
C13 | C14 | N15 | C19 | 178.9° | 180.0° |
C14 | C13 | N01 | C02 | 177.6° | 176.0° |
C14 | C13 | N01 | H1 | 2.4° | 4.2° |
C13 | C14 | C16 | H7 | 0.8° | 0.0° |
N15 | C14 | C13 | N01 | 5.3° | 0.0° |
N15 | C14 | C16 | H7 | 179.2° | 179.7° |
C14 | N15 | C19 | H9 | 179.9° | 179.7° |
C13 | N01 | C02 | C07 | 11.1° | 144.4° |
C13 | N01 | C02 | H1 | 180.0° | 179.8° |
C13 | N01 | C02 | C03 | 166.2° | 35.3° |
N15 | C19 | C18 | H8 | 179.9° | 180.0° |
C02 | C07 | C06 | H5 | 180.0° | 179.7° |
C07 | C02 | N01 | C03 | 177.3° | 179.8° |
C02 | C07 | C06 | C05 | 0.5° | 0.5° |
C07 | C02 | C03 | C04 | 1.2° | 0.2° |
C07 | C02 | N01 | H1 | 169.0° | 35.8° |
C07 | C02 | C03 | H2 | 178.7° | 179.8° |
C02 | C07 | C06 | H4 | 179.4° | 179.7° |
C06 | C07 | C02 | N01 | 178.1° | 179.7° |
C06 | C07 | C02 | C03 | 1.0° | 0.5° |
C07 | C06 | C05 | H4 | 180.0° | 179.8° |
C07 | C06 | C05 | C04 | 1.8° | 0.3° |
C07 | C06 | C05 | H3 | 178.1° | 179.8° |
N01 | C02 | C03 | C04 | 178.7° | 180.0° |
N01 | C02 | C03 | H2 | 1.3° | 0.0° |
N01 | C02 | C07 | H5 | 1.9° | 0.0° |
C02 | C03 | C04 | H2 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 0.1° | 0.0° |
C02 | C03 | C04 | C11 | 177.7° | 180.0° |
C03 | C02 | N01 | H1 | 13.8° | 144.5° |
C03 | C02 | C07 | H5 | 179.0° | 179.8° |
C06 | C05 | C04 | C03 | 1.6° | 0.0° |
C06 | C05 | C04 | H3 | 180.0° | 180.0° |
C06 | C05 | C04 | C11 | 179.3° | 179.9° |
C05 | C06 | C07 | H5 | 179.5° | 179.8° |
C03 | C04 | C05 | C11 | 177.7° | 179.9° |
C03 | C04 | C11 | N10 | 161.8° | 20.7° |
C03 | C04 | C11 | N12 | 17.3° | 159.1° |
C03 | C04 | C05 | H3 | 178.4° | 179.9° |
C05 | C04 | C11 | N10 | 15.8° | 159.4° |
C05 | C04 | C11 | N12 | 165.1° | 20.8° |
C05 | C04 | C03 | H2 | 180.0° | 180.0° |
C04 | C05 | C06 | H4 | 178.1° | 180.0° |
C04 | C11 | N10 | N12 | 179.3° | 179.8° |
C04 | C11 | N12 | C21 | 1.7° | 0.2° |
C04 | C11 | N10 | N09 | 179.2° | 179.9° |
C04 | C11 | N12 | C08 | 179.5° | 179.8° |
C11 | C04 | C03 | H2 | 2.3° | 0.0° |
C11 | C04 | C05 | H3 | 0.7° | 0.0° |
C21 | C28 | C29 | H15 | 109.5° | 107.5° |
C21 | C28 | C29 | H16 | 109.5° | 107.5° |
C28 | C21 | N12 | C11 | 58.9° | 167.9° |
C28 | C21 | N12 | C29 | 70.8° | 68.6° |
C28 | C21 | N12 | H10 | 146.0° | 145.8° |
C28 | C21 | C29 | H10 | 104.7° | 107.6° |
C28 | C21 | N12 | C08 | 119.7° | 12.1° |
C21 | C28 | H15 | H16 | 144.7° | 145.7° |
C21 | C28 | C29 | H17 | 109.6° | 107.5° |
C21 | C28 | C29 | H18 | 109.6° | 107.5° |
C29 | C28 | H15 | H16 | 144.6° | 145.7° |
C28 | C29 | H17 | H18 | 144.5° | 145.7° |
N10 | C11 | N12 | C21 | 179.1° | 179.6° |
N10 | C11 | N12 | C08 | 0.3° | 0.4° |
C11 | N10 | N09 | C08 | 0.4° | 0.0° |
C11 | N12 | C21 | C08 | 178.6° | 180.0° |
C11 | N12 | C21 | C29 | 129.8° | 123.5° |
N12 | C11 | N10 | N09 | 0.0° | 0.2° |
C11 | N12 | C08 | N09 | 0.6° | 0.4° |
C11 | N12 | C08 | H6 | 179.4° | 179.9° |
C11 | N12 | C21 | H10 | 87.1° | 22.1° |
N12 | C21 | C29 | H10 | 143.6° | 145.0° |
C21 | N12 | C08 | N09 | 179.5° | 179.6° |
C21 | N12 | C08 | H6 | 0.6° | 0.0° |
N12 | C21 | C28 | H15 | 141.7° | 145.1° |
N12 | C21 | C28 | H16 | 0.8° | 0.1° |
N12 | C21 | C29 | H17 | 138.8° | 0.0° |
N12 | C21 | C29 | H18 | 2.1° | 145.0° |
C29 | C21 | N12 | C08 | 48.8° | 56.5° |
C21 | C29 | H17 | H18 | 144.6° | 145.7° |
N10 | N09 | C08 | N12 | 0.6° | 0.2° |
N10 | N09 | C08 | H6 | 179.4° | 179.9° |
N12 | C08 | N09 | H6 | 180.0° | 179.7° |
C08 | N12 | C21 | H10 | 94.3° | 157.9° |
H3 | C05 | C06 | H4 | 1.9° | 0.0° |
H4 | C06 | C07 | H5 | 0.6° | 0.0° |
H8 | C18 | C19 | H9 | 0.2° | 0.3° |
H10 | C21 | C28 | H15 | 4.8° | 0.0° |
H10 | C21 | C28 | H16 | 145.7° | 145.0° |
H10 | C21 | C29 | H17 | 4.9° | 144.9° |
H10 | C21 | C29 | H18 | 145.8° | 0.1° |
H12 | C25 | C26 | H13 | 0.1° | 0.1° |
H13 | C26 | C27 | H14 | 0.0° | 0.3° |
H15 | C28 | C29 | H17 | 0.1° | 145.1° |
H15 | C28 | C29 | H18 | 140.9° | 0.0° |
H16 | C28 | C29 | H17 | 140.9° | 0.1° |
H16 | C28 | C29 | H18 | 0.0° | 145.0° |