KC6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C02 | doub | 1.21Å | 1.23Å | |
C02 | C03 | sing | 1.48Å | 1.54Å | |
C02 | O21 | sing | 1.35Å | 1.26Å | |
C03 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
C03 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
C05 | N06 | doub | 1.32Å | 1.34Å | Aromatic |
N06 | C07 | sing | 1.33Å | 1.37Å | Aromatic |
C07 | C08 | sing | 1.48Å | 1.52Å | Aromatic |
C07 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
C08 | C09 | doub | 1.39Å | 1.43Å | Aromatic |
C08 | N19 | sing | 1.33Å | 1.37Å | Aromatic |
C09 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.48Å | 1.51Å | |
C10 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
C11 | N12 | sing | 1.35Å | 1.41Å | |
C11 | O16 | doub | 1.22Å | 1.24Å | |
N12 | C13 | sing | 1.46Å | 1.47Å | |
C13 | C14 | sing | 1.53Å | 1.56Å | |
C14 | N15 | sing | 1.47Å | 1.47Å | |
C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
C18 | N19 | doub | 1.32Å | 1.36Å | Aromatic |
C04 | H04 | sing | 1.08Å | 1.08Å | |
C05 | H05 | sing | 1.08Å | 1.08Å | |
C09 | H09 | sing | 1.08Å | 1.08Å | |
N12 | HN12 | sing | 0.97Å | 1.00Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H13A | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H14A | sing | 1.09Å | 1.10Å | |
N15 | HN15 | sing | 1.01Å | 1.00Å | |
N15 | HN1A | sing | 1.01Å | 1.00Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
O21 | HO21 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | C03 | 116.1° | 120.0° |
O01 | C02 | O21 | 129.2° | 120.0° |
C03 | C02 | O21 | 114.8° | 120.0° |
C02 | C03 | C04 | 115.8° | 120.9° |
C02 | C03 | C20 | 124.5° | 120.9° |
C02 | O21 | HO21 | 109.5° | 117.0° |
C04 | C03 | C20 | 119.6° | 118.2° |
C03 | C04 | C05 | 117.9° | 119.2° |
C03 | C04 | H04 | 121.1° | 120.4° |
C03 | C20 | C07 | 119.5° | 118.9° |
C03 | C20 | H20 | 120.3° | 120.6° |
C04 | C05 | N06 | 124.0° | 121.0° |
C05 | C04 | H04 | 121.1° | 120.3° |
C04 | C05 | H05 | 118.0° | 119.5° |
C05 | N06 | C07 | 118.7° | 122.0° |
N06 | C05 | H05 | 118.0° | 119.5° |
N06 | C07 | C08 | 117.6° | 119.7° |
N06 | C07 | C20 | 120.3° | 120.7° |
C08 | C07 | C20 | 122.0° | 119.7° |
C07 | C08 | C09 | 121.8° | 119.7° |
C07 | C08 | N19 | 118.2° | 119.7° |
C07 | C20 | H20 | 120.2° | 120.5° |
C09 | C08 | N19 | 119.1° | 120.6° |
C08 | C09 | C10 | 122.0° | 119.0° |
C08 | C09 | H09 | 119.0° | 120.5° |
C08 | N19 | C18 | 117.8° | 122.0° |
C09 | C10 | C11 | 122.4° | 120.9° |
C09 | C10 | C17 | 118.1° | 118.2° |
C10 | C09 | H09 | 119.0° | 120.5° |
C11 | C10 | C17 | 119.4° | 120.9° |
C10 | C11 | N12 | 122.0° | 120.0° |
C10 | C11 | O16 | 117.7° | 120.0° |
C10 | C17 | C18 | 117.3° | 119.2° |
C10 | C17 | H17 | 121.4° | 120.4° |
N12 | C11 | O16 | 120.2° | 120.0° |
C11 | N12 | C13 | 124.1° | 120.0° |
C11 | N12 | HN12 | 117.9° | 120.0° |
N12 | C13 | C14 | 116.1° | 109.4° |
C13 | N12 | HN12 | 118.0° | 120.0° |
N12 | C13 | H13 | 107.3° | 109.5° |
N12 | C13 | H13A | 107.3° | 109.5° |
C13 | C14 | N15 | 114.2° | 109.5° |
C14 | C13 | H13 | 107.3° | 109.5° |
C14 | C13 | H13A | 107.3° | 109.5° |
C13 | C14 | H14 | 107.9° | 109.5° |
C13 | C14 | H14A | 107.9° | 109.5° |
N15 | C14 | H14 | 107.9° | 109.5° |
N15 | C14 | H14A | 107.9° | 109.5° |
C14 | N15 | HN15 | 109.5° | 111.0° |
C14 | N15 | HN1A | 109.5° | 111.0° |
C17 | C18 | N19 | 125.3° | 121.0° |
C18 | C17 | H17 | 121.3° | 120.4° |
C17 | C18 | H18 | 117.4° | 119.5° |
N19 | C18 | H18 | 117.4° | 119.5° |
H13 | C13 | H13A | 111.6° | 109.5° |
H14 | C14 | H14A | 111.0° | 109.5° |
HN15 | N15 | HN1A | 109.4° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C03 | O21 | 178.8° | 179.8° |
O01 | C02 | C03 | C04 | 29.0° | 180.0° |
O01 | C02 | C03 | C20 | 153.3° | 0.2° |
O01 | C02 | O21 | HO21 | 0.0° | 0.1° |
C02 | C03 | C04 | C20 | 177.8° | 179.8° |
C02 | C03 | C04 | C05 | 179.2° | 179.9° |
C02 | C03 | C20 | C07 | 178.5° | 179.7° |
C02 | C03 | C04 | H04 | 0.8° | 0.0° |
C02 | C03 | C20 | H20 | 1.5° | 0.1° |
C03 | C02 | O21 | HO21 | 178.6° | 179.7° |
O21 | C02 | C03 | C04 | 149.8° | 0.2° |
O21 | C02 | C03 | C20 | 28.0° | 180.0° |
C03 | C04 | C05 | H04 | 180.0° | 180.0° |
C03 | C04 | C05 | N06 | 1.6° | 0.0° |
C04 | C03 | C20 | C07 | 0.9° | 0.5° |
C03 | C04 | C05 | H05 | 178.4° | 180.0° |
C04 | C03 | C20 | H20 | 179.1° | 179.7° |
C20 | C03 | C04 | C05 | 1.4° | 0.2° |
C03 | C20 | C07 | N06 | 0.5° | 0.6° |
C03 | C20 | C07 | C08 | 176.4° | 179.8° |
C03 | C20 | C07 | H20 | 180.0° | 179.8° |
C20 | C03 | C04 | H04 | 178.6° | 179.8° |
C04 | C05 | N06 | H05 | 180.0° | 180.0° |
C04 | C05 | N06 | C07 | 1.2° | 0.0° |
C05 | N06 | C07 | C08 | 176.4° | 179.9° |
C05 | N06 | C07 | C20 | 0.7° | 0.3° |
N06 | C05 | C04 | H04 | 178.4° | 180.0° |
N06 | C07 | C08 | C20 | 177.0° | 179.6° |
N06 | C07 | C08 | C09 | 171.7° | 0.1° |
N06 | C07 | C08 | N19 | 19.2° | 179.7° |
C07 | N06 | C05 | H05 | 178.8° | 180.0° |
N06 | C07 | C20 | H20 | 179.5° | 179.7° |
C07 | C08 | C09 | N19 | 169.0° | 179.8° |
C07 | C08 | C09 | C10 | 176.6° | 180.0° |
C07 | C08 | N19 | C18 | 176.9° | 179.7° |
C07 | C08 | C09 | H09 | 3.4° | 0.0° |
C08 | C07 | C20 | H20 | 3.6° | 0.1° |
C20 | C07 | C08 | C09 | 11.3° | 179.7° |
C20 | C07 | C08 | N19 | 157.8° | 0.1° |
C08 | C09 | C10 | H09 | 180.0° | 180.0° |
C08 | C09 | C10 | C11 | 179.9° | 179.9° |
C08 | C09 | C10 | C17 | 4.2° | 0.0° |
C09 | C08 | N19 | C18 | 7.4° | 0.5° |
N19 | C08 | C09 | C10 | 7.5° | 0.3° |
C08 | N19 | C18 | C17 | 4.7° | 0.6° |
N19 | C08 | C09 | H09 | 172.5° | 179.8° |
C08 | N19 | C18 | H18 | 175.3° | 179.8° |
C09 | C10 | C11 | C17 | 175.9° | 179.9° |
C09 | C10 | C11 | N12 | 138.3° | 180.0° |
C09 | C10 | C11 | O16 | 37.0° | 0.0° |
C09 | C10 | C17 | C18 | 1.1° | 0.1° |
C09 | C10 | C17 | H17 | 178.9° | 180.0° |
C10 | C11 | N12 | O16 | 175.3° | 180.0° |
C10 | C11 | N12 | C13 | 157.8° | 180.0° |
C11 | C10 | C17 | C18 | 177.2° | 180.0° |
C11 | C10 | C09 | H09 | 0.1° | 0.1° |
C10 | C11 | N12 | HN12 | 22.2° | 0.0° |
C11 | C10 | C17 | H17 | 2.8° | 0.1° |
C17 | C10 | C11 | N12 | 37.6° | 0.1° |
C17 | C10 | C11 | O16 | 147.1° | 179.9° |
C10 | C17 | C18 | H17 | 180.0° | 179.9° |
C10 | C17 | C18 | N19 | 1.4° | 0.3° |
C17 | C10 | C09 | H09 | 175.8° | 180.0° |
C10 | C17 | C18 | H18 | 178.6° | 180.0° |
C11 | N12 | C13 | HN12 | 180.0° | 180.0° |
C11 | N12 | C13 | C14 | 56.7° | 179.9° |
C11 | N12 | C13 | H13 | 63.3° | 60.0° |
C11 | N12 | C13 | H13A | 176.7° | 60.0° |
O16 | C11 | N12 | C13 | 17.5° | 0.0° |
O16 | C11 | N12 | HN12 | 162.5° | 180.0° |
N12 | C13 | C14 | H13 | 120.0° | 120.0° |
N12 | C13 | C14 | H13A | 120.0° | 120.0° |
N12 | C13 | C14 | N15 | 85.6° | 180.0° |
N12 | C13 | H13 | H13A | 117.3° | 120.0° |
N12 | C13 | C14 | H14 | 154.4° | 60.0° |
N12 | C13 | C14 | H14A | 34.4° | 60.0° |
C13 | C14 | N15 | H14 | 120.0° | 120.0° |
C13 | C14 | N15 | H14A | 120.0° | 120.0° |
C14 | C13 | N12 | HN12 | 123.3° | 0.0° |
C14 | C13 | H13 | H13A | 117.3° | 120.0° |
C13 | C14 | H14 | H14A | 118.0° | 120.0° |
C13 | C14 | N15 | HN15 | 180.0° | 56.0° |
C13 | C14 | N15 | HN1A | 60.0° | 180.0° |
N15 | C14 | C13 | H13 | 34.4° | 60.0° |
N15 | C14 | C13 | H13A | 154.4° | 60.0° |
N15 | C14 | H14 | H14A | 118.1° | 120.0° |
C14 | N15 | HN15 | HN1A | 120.0° | 124.0° |
C17 | C18 | N19 | H18 | 180.0° | 179.7° |
N19 | C18 | C17 | H17 | 178.6° | 179.8° |
H04 | C04 | C05 | H05 | 1.6° | 0.1° |
HN12 | N12 | C13 | H13 | 116.7° | 120.0° |
HN12 | N12 | C13 | H13A | 3.3° | 120.0° |
H13 | C13 | C14 | H14 | 85.6° | 180.0° |
H13 | C13 | C14 | H14A | 154.4° | 60.0° |
H13A | C13 | C14 | H14 | 34.4° | 60.0° |
H13A | C13 | C14 | H14A | 85.6° | 180.0° |
H14 | C14 | N15 | HN15 | 60.0° | 64.0° |
H14 | C14 | N15 | HN1A | 180.0° | 60.0° |
H14A | C14 | N15 | HN15 | 60.0° | 176.0° |
H14A | C14 | N15 | HN1A | 60.0° | 60.0° |
H17 | C17 | C18 | H18 | 1.4° | 0.1° |