KB4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL11 | C09 | sing | 1.74Å | 1.75Å | |
C09 | N10 | doub | 1.31Å | 1.31Å | Aromatic |
C09 | N08 | sing | 1.32Å | 1.32Å | Aromatic |
N10 | C04 | sing | 1.34Å | 1.36Å | Aromatic |
N08 | C07 | doub | 1.33Å | 1.32Å | Aromatic |
C04 | C03 | doub | 1.41Å | 1.42Å | Aromatic |
C04 | C05 | sing | 1.41Å | 1.35Å | Aromatic |
C03 | C02 | sing | 1.37Å | 1.40Å | Aromatic |
C07 | C05 | sing | 1.42Å | 1.42Å | Aromatic |
C07 | N12 | sing | 1.38Å | 1.43Å | |
C05 | N06 | doub | 1.33Å | 1.36Å | Aromatic |
C02 | C01 | doub | 1.39Å | 1.41Å | Aromatic |
C18 | N12 | sing | 1.47Å | 1.42Å | |
C18 | C16 | sing | 1.50Å | 1.55Å | |
N12 | C13 | sing | 1.40Å | 1.43Å | |
N06 | C01 | sing | 1.31Å | 1.34Å | Aromatic |
C22 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
C13 | C14 | sing | 1.40Å | 1.36Å | Aromatic |
O17 | C16 | doub | 1.21Å | 1.18Å | |
C16 | N15 | sing | 1.35Å | 1.43Å | |
C21 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
C14 | N15 | sing | 1.40Å | 1.47Å | |
C14 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
C20 | O23 | sing | 1.36Å | 1.40Å | |
O23 | C24 | sing | 1.43Å | 1.39Å | |
C01 | H1 | sing | 1.08Å | 1.08Å | |
C02 | H2 | sing | 1.08Å | 1.08Å | |
C03 | H3 | sing | 1.08Å | 1.08Å | |
N15 | H4 | sing | 0.97Å | 1.00Å | |
C18 | H5 | sing | 1.09Å | 1.10Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C19 | H7 | sing | 1.08Å | 1.08Å | |
C21 | H8 | sing | 1.08Å | 1.08Å | |
C22 | H9 | sing | 1.08Å | 1.08Å | |
C24 | H10 | sing | 1.09Å | 1.10Å | |
C24 | H11 | sing | 1.09Å | 1.10Å | |
C24 | H12 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL11 | C09 | N10 | 120.6° | 118.5° |
CL11 | C09 | N08 | 116.7° | 118.6° |
N10 | C09 | N08 | 122.7° | 122.8° |
C09 | N10 | C04 | 119.3° | 120.4° |
C09 | N08 | C07 | 120.2° | 121.6° |
N10 | C04 | C03 | 119.0° | 122.1° |
N10 | C04 | C05 | 121.3° | 119.0° |
N08 | C07 | C05 | 120.2° | 118.2° |
N08 | C07 | N12 | 117.1° | 120.9° |
C03 | C04 | C05 | 119.7° | 118.9° |
C04 | C03 | C02 | 117.8° | 118.1° |
C04 | C03 | H3 | 121.1° | 120.9° |
C04 | C05 | C07 | 116.3° | 117.9° |
C04 | C05 | N06 | 122.0° | 120.2° |
C03 | C02 | C01 | 119.2° | 120.0° |
C03 | C02 | H2 | 120.4° | 120.0° |
C02 | C03 | H3 | 121.1° | 121.0° |
C05 | C07 | N12 | 122.7° | 120.9° |
C07 | C05 | N06 | 121.7° | 121.8° |
C07 | N12 | C18 | 117.2° | 121.1° |
C07 | N12 | C13 | 124.9° | 121.1° |
C05 | N06 | C01 | 120.4° | 121.2° |
C02 | C01 | N06 | 121.0° | 121.7° |
C02 | C01 | H1 | 119.5° | 119.2° |
C01 | C02 | H2 | 120.4° | 120.0° |
N12 | C18 | C16 | 113.1° | 109.3° |
C18 | N12 | C13 | 117.7° | 117.9° |
N12 | C18 | H5 | 108.6° | 109.6° |
N12 | C18 | H6 | 108.5° | 109.5° |
C18 | C16 | O17 | 123.4° | 119.5° |
C18 | C16 | N15 | 113.2° | 120.9° |
C16 | C18 | H5 | 108.6° | 109.6° |
C16 | C18 | H6 | 108.6° | 109.3° |
N12 | C13 | C22 | 123.0° | 121.0° |
N12 | C13 | C14 | 116.4° | 118.7° |
N06 | C01 | H1 | 119.5° | 119.1° |
C13 | C22 | C21 | 119.5° | 119.8° |
C22 | C13 | C14 | 120.5° | 120.3° |
C13 | C22 | H9 | 120.2° | 120.1° |
C22 | C21 | C20 | 119.7° | 120.1° |
C22 | C21 | H8 | 120.2° | 119.9° |
C21 | C22 | H9 | 120.2° | 120.1° |
C13 | C14 | N15 | 120.8° | 119.5° |
C13 | C14 | C19 | 120.9° | 119.7° |
O17 | C16 | N15 | 123.4° | 119.6° |
C16 | N15 | C14 | 120.7° | 120.8° |
C16 | N15 | H4 | 119.7° | 119.6° |
C21 | C20 | C19 | 119.2° | 120.3° |
C21 | C20 | O23 | 124.3° | 119.8° |
C20 | C21 | H8 | 120.2° | 120.0° |
N15 | C14 | C19 | 118.3° | 120.8° |
C14 | N15 | H4 | 119.7° | 119.6° |
C14 | C19 | C20 | 120.1° | 119.8° |
C14 | C19 | H7 | 120.0° | 120.1° |
C19 | C20 | O23 | 116.4° | 119.9° |
C20 | C19 | H7 | 120.0° | 120.1° |
C20 | O23 | C24 | 118.3° | 117.0° |
O23 | C24 | H10 | 109.5° | 109.5° |
O23 | C24 | H11 | 109.5° | 109.5° |
O23 | C24 | H12 | 109.5° | 109.5° |
H5 | C18 | H6 | 109.5° | 109.6° |
H10 | C24 | H11 | 109.5° | 109.4° |
H10 | C24 | H12 | 109.5° | 109.5° |
H11 | C24 | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL11 | C09 | N10 | N08 | 178.0° | 179.9° |
CL11 | C09 | N10 | C04 | 179.2° | 180.0° |
CL11 | C09 | N08 | C07 | 179.5° | 180.0° |
N10 | C09 | N08 | C07 | 1.4° | 0.0° |
C09 | N10 | C04 | C03 | 180.0° | 180.0° |
C09 | N10 | C04 | C05 | 0.0° | 0.0° |
N08 | C09 | N10 | C04 | 1.2° | 0.0° |
C09 | N08 | C07 | C05 | 0.5° | 0.0° |
C09 | N08 | C07 | N12 | 179.9° | 179.9° |
N10 | C04 | C03 | C05 | 180.0° | 179.9° |
N10 | C04 | C03 | C02 | 180.0° | 179.9° |
N10 | C04 | C05 | C07 | 0.7° | 0.1° |
N10 | C04 | C05 | N06 | 180.0° | 179.9° |
N10 | C04 | C03 | H3 | 0.0° | 0.1° |
N08 | C07 | C05 | C04 | 0.5° | 0.1° |
N08 | C07 | C05 | N12 | 179.3° | 179.9° |
N08 | C07 | C05 | N06 | 179.8° | 180.0° |
N08 | C07 | N12 | C18 | 32.5° | 172.1° |
N08 | C07 | N12 | C13 | 141.8° | 7.6° |
C04 | C03 | C02 | H3 | 180.0° | 180.0° |
C03 | C04 | C05 | C07 | 179.3° | 180.0° |
C03 | C04 | C05 | N06 | 0.0° | 0.0° |
C04 | C03 | C02 | C01 | 0.5° | 0.0° |
C04 | C03 | C02 | H2 | 179.5° | 179.9° |
C05 | C04 | C03 | C02 | 0.0° | 0.0° |
C04 | C05 | C07 | N06 | 179.3° | 180.0° |
C04 | C05 | C07 | N12 | 178.8° | 180.0° |
C04 | C05 | N06 | C01 | 0.6° | 0.0° |
C05 | C04 | C03 | H3 | 180.0° | 180.0° |
C03 | C02 | C01 | H2 | 180.0° | 180.0° |
C03 | C02 | C01 | N06 | 1.0° | 0.0° |
C03 | C02 | C01 | H1 | 179.0° | 180.0° |
C05 | C07 | N12 | C18 | 146.8° | 8.0° |
C05 | C07 | N12 | C13 | 38.9° | 172.4° |
C07 | C05 | N06 | C01 | 178.7° | 180.0° |
N12 | C07 | C05 | N06 | 0.5° | 0.0° |
C07 | N12 | C18 | C13 | 174.7° | 179.6° |
C07 | N12 | C18 | C16 | 134.7° | 138.1° |
C07 | N12 | C13 | C22 | 31.2° | 29.5° |
C07 | N12 | C13 | C14 | 149.7° | 150.6° |
C07 | N12 | C18 | H5 | 104.7° | 18.0° |
C07 | N12 | C18 | H6 | 14.2° | 102.2° |
C05 | N06 | C01 | C02 | 1.1° | 0.0° |
C05 | N06 | C01 | H1 | 178.9° | 180.0° |
C02 | C01 | N06 | H1 | 180.0° | 180.0° |
C01 | C02 | C03 | H3 | 179.5° | 180.0° |
N12 | C18 | C16 | H5 | 120.6° | 120.0° |
N12 | C18 | C16 | H6 | 120.5° | 119.9° |
C18 | N12 | C13 | C22 | 143.1° | 150.8° |
C18 | N12 | C13 | C14 | 36.0° | 29.1° |
N12 | C18 | C16 | O17 | 149.4° | 151.2° |
N12 | C18 | C16 | N15 | 29.5° | 28.6° |
N12 | C18 | H5 | H6 | 118.3° | 120.2° |
C16 | C18 | N12 | C13 | 50.5° | 41.6° |
C18 | C16 | O17 | N15 | 178.8° | 179.8° |
C18 | C16 | N15 | C14 | 2.8° | 2.2° |
C18 | C16 | N15 | H4 | 177.2° | 177.8° |
C16 | C18 | H5 | H6 | 118.4° | 119.9° |
N12 | C13 | C22 | C14 | 179.0° | 179.9° |
N12 | C13 | C22 | C21 | 179.6° | 179.8° |
N12 | C13 | C14 | N15 | 0.5° | 0.4° |
N12 | C13 | C14 | C19 | 179.2° | 179.7° |
C13 | N12 | C18 | H5 | 70.0° | 161.6° |
C13 | N12 | C18 | H6 | 171.1° | 78.2° |
N12 | C13 | C22 | H9 | 0.4° | 0.2° |
N06 | C01 | C02 | H2 | 179.0° | 179.9° |
C13 | C22 | C21 | H9 | 180.0° | 180.0° |
C13 | C22 | C21 | C20 | 0.4° | 0.1° |
C22 | C13 | C14 | N15 | 178.6° | 179.7° |
C22 | C13 | C14 | C19 | 0.1° | 0.2° |
C13 | C22 | C21 | H8 | 179.6° | 180.0° |
C21 | C22 | C13 | C14 | 0.6° | 0.1° |
C22 | C21 | C20 | H8 | 180.0° | 180.0° |
C22 | C21 | C20 | C19 | 0.2° | 0.2° |
C22 | C21 | C20 | O23 | 178.8° | 179.9° |
C13 | C14 | N15 | C16 | 18.4° | 14.1° |
C13 | C14 | N15 | C19 | 178.8° | 179.9° |
C13 | C14 | C19 | C20 | 0.5° | 0.1° |
C13 | C14 | N15 | H4 | 161.6° | 166.0° |
C13 | C14 | C19 | H7 | 179.5° | 179.8° |
C14 | C13 | C22 | H9 | 179.4° | 179.9° |
O17 | C16 | N15 | C14 | 178.2° | 177.6° |
O17 | C16 | N15 | H4 | 1.7° | 2.4° |
O17 | C16 | C18 | H5 | 90.0° | 31.1° |
O17 | C16 | C18 | H6 | 28.9° | 89.0° |
C16 | N15 | C14 | H4 | 180.0° | 180.0° |
C16 | N15 | C14 | C19 | 160.4° | 166.1° |
N15 | C16 | C18 | H5 | 91.1° | 148.7° |
N15 | C16 | C18 | H6 | 150.0° | 91.3° |
C21 | C20 | C19 | C14 | 0.6° | 0.1° |
C21 | C20 | C19 | O23 | 178.7° | 180.0° |
C21 | C20 | O23 | C24 | 4.4° | 0.0° |
C21 | C20 | C19 | H7 | 179.4° | 180.0° |
C20 | C21 | C22 | H9 | 179.6° | 179.9° |
N15 | C14 | C19 | C20 | 179.3° | 179.8° |
N15 | C14 | C19 | H7 | 0.7° | 0.3° |
C14 | C19 | C20 | H7 | 180.0° | 180.0° |
C14 | C19 | C20 | O23 | 179.3° | 180.0° |
C19 | C14 | N15 | H4 | 19.6° | 13.9° |
C19 | C20 | O23 | C24 | 174.2° | 180.0° |
C19 | C20 | C21 | H8 | 179.8° | 179.9° |
O23 | C20 | C19 | H7 | 0.7° | 0.0° |
O23 | C20 | C21 | H8 | 1.2° | 0.1° |
C20 | O23 | C24 | H10 | 180.0° | 180.0° |
C20 | O23 | C24 | H11 | 60.0° | 60.1° |
C20 | O23 | C24 | H12 | 60.0° | 60.0° |
O23 | C24 | H10 | H11 | 120.0° | 119.9° |
O23 | C24 | H10 | H12 | 120.0° | 120.0° |
O23 | C24 | H11 | H12 | 120.0° | 120.0° |
H1 | C01 | C02 | H2 | 1.0° | 0.0° |
H2 | C02 | C03 | H3 | 0.5° | 0.0° |
H8 | C21 | C22 | H9 | 0.4° | 0.0° |
H10 | C24 | H11 | H12 | 120.0° | 120.0° |