KEW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O22 | C08 | doub | 1.21Å | 1.20Å | |
C07 | N20 | sing | 1.46Å | 1.46Å | |
C07 | C08 | sing | 1.50Å | 1.57Å | |
C07 | C06 | sing | 1.53Å | 1.55Å | |
N20 | C19 | sing | 1.34Å | 1.31Å | |
C08 | N09 | sing | 1.34Å | 1.35Å | |
C19 | O21 | doub | 1.21Å | 1.22Å | |
C19 | C10 | sing | 1.50Å | 1.51Å | |
N09 | C10 | sing | 1.46Å | 1.39Å | |
C10 | C11 | sing | 1.53Å | 1.56Å | |
C06 | C05 | sing | 1.51Å | 1.52Å | |
C11 | C12 | sing | 1.51Å | 1.47Å | |
C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
C05 | C23 | sing | 1.38Å | 1.36Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
C12 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
C04 | C03 | sing | 1.38Å | 1.30Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
C18 | C17 | doub | 1.38Å | 1.35Å | Aromatic |
C14 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
C17 | C15 | sing | 1.39Å | 1.36Å | Aromatic |
C15 | O16 | sing | 1.36Å | 1.33Å | |
C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
C03 | C02 | doub | 1.39Å | 1.37Å | Aromatic |
C24 | C02 | sing | 1.39Å | 1.26Å | Aromatic |
C24 | CL1 | sing | 1.74Å | 1.69Å | |
C02 | O01 | sing | 1.36Å | 1.28Å | |
C03 | H1 | sing | 1.08Å | 1.08Å | |
C04 | H2 | sing | 1.08Å | 1.08Å | |
C06 | H3 | sing | 1.09Å | 1.10Å | |
C06 | H4 | sing | 1.09Å | 1.10Å | |
C07 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C11 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.08Å | 1.08Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C17 | H11 | sing | 1.08Å | 1.08Å | |
C18 | H12 | sing | 1.08Å | 1.08Å | |
C23 | H13 | sing | 1.08Å | 1.08Å | |
N09 | H14 | sing | 0.97Å | 1.00Å | |
N20 | H15 | sing | 0.97Å | 1.00Å | |
O01 | H16 | sing | 0.97Å | 0.95Å | |
O16 | H17 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O22 | C08 | C07 | 122.4° | 118.6° |
O22 | C08 | N09 | 117.3° | 118.6° |
N20 | C07 | C08 | 110.4° | 111.3° |
N20 | C07 | C06 | 108.8° | 109.1° |
C07 | N20 | C19 | 123.3° | 122.8° |
N20 | C07 | H5 | 108.0° | 109.1° |
C07 | N20 | H15 | 118.4° | 118.6° |
C08 | C07 | C06 | 115.7° | 109.1° |
C07 | C08 | N09 | 120.3° | 122.7° |
C08 | C07 | H5 | 106.7° | 109.1° |
C07 | C06 | C05 | 115.5° | 109.5° |
C07 | C06 | H3 | 108.0° | 109.5° |
C07 | C06 | H4 | 107.9° | 109.5° |
C06 | C07 | H5 | 107.0° | 109.1° |
N20 | C19 | O21 | 118.0° | 118.7° |
N20 | C19 | C10 | 123.8° | 122.7° |
C19 | N20 | H15 | 118.4° | 118.5° |
C08 | N09 | C10 | 125.6° | 122.8° |
C08 | N09 | H14 | 117.2° | 118.6° |
O21 | C19 | C10 | 118.2° | 118.6° |
C19 | C10 | N09 | 111.6° | 111.3° |
C19 | C10 | C11 | 114.1° | 109.1° |
C19 | C10 | H6 | 105.4° | 109.1° |
N09 | C10 | C11 | 113.1° | 109.1° |
N09 | C10 | H6 | 106.9° | 109.1° |
C10 | N09 | H14 | 117.2° | 118.6° |
C10 | C11 | C12 | 111.7° | 109.5° |
C11 | C10 | H6 | 105.0° | 109.1° |
C10 | C11 | H7 | 108.9° | 109.5° |
C10 | C11 | H8 | 108.9° | 109.5° |
C06 | C05 | C04 | 119.0° | 120.0° |
C06 | C05 | C23 | 122.5° | 119.9° |
C05 | C06 | H3 | 107.9° | 109.5° |
C05 | C06 | H4 | 107.9° | 109.5° |
C11 | C12 | C13 | 122.2° | 119.9° |
C11 | C12 | C18 | 121.3° | 119.9° |
C12 | C11 | H7 | 108.9° | 109.5° |
C12 | C11 | H8 | 108.9° | 109.5° |
C04 | C05 | C23 | 118.4° | 120.1° |
C05 | C04 | C03 | 119.4° | 120.1° |
C05 | C04 | H2 | 120.3° | 120.0° |
C05 | C23 | C24 | 120.2° | 120.0° |
C05 | C23 | H13 | 119.9° | 120.1° |
C13 | C12 | C18 | 116.5° | 120.1° |
C12 | C13 | C14 | 122.4° | 120.0° |
C12 | C13 | H9 | 118.8° | 120.0° |
C12 | C18 | C17 | 122.8° | 120.1° |
C12 | C18 | H12 | 118.6° | 120.0° |
C04 | C03 | C02 | 120.3° | 120.0° |
C04 | C03 | H1 | 119.9° | 120.1° |
C03 | C04 | H2 | 120.3° | 119.9° |
C13 | C14 | C15 | 118.3° | 120.0° |
C14 | C13 | H9 | 118.8° | 119.9° |
C13 | C14 | H10 | 120.8° | 120.0° |
C18 | C17 | C15 | 120.4° | 120.0° |
C18 | C17 | H11 | 119.8° | 120.0° |
C17 | C18 | H12 | 118.6° | 120.0° |
C14 | C15 | C17 | 119.6° | 119.8° |
C14 | C15 | O16 | 119.7° | 120.1° |
C15 | C14 | H10 | 120.9° | 120.0° |
C17 | C15 | O16 | 120.6° | 120.1° |
C15 | C17 | H11 | 119.8° | 120.0° |
C15 | O16 | H17 | 109.5° | 113.9° |
C23 | C24 | C02 | 118.7° | 119.9° |
C23 | C24 | CL1 | 126.3° | 120.1° |
C24 | C23 | H13 | 119.9° | 119.9° |
C03 | C02 | C24 | 122.7° | 119.8° |
C03 | C02 | O01 | 119.4° | 120.1° |
C02 | C03 | H1 | 119.8° | 119.9° |
C02 | C24 | CL1 | 114.8° | 120.0° |
C24 | C02 | O01 | 117.8° | 120.1° |
C02 | O01 | H16 | 109.5° | 114.0° |
H3 | C06 | H4 | 109.5° | 109.5° |
H7 | C11 | H8 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O22 | C08 | C07 | N20 | 165.9° | 160.3° |
O22 | C08 | C07 | N09 | 178.1° | 180.0° |
O22 | C08 | C07 | C06 | 70.1° | 79.2° |
O22 | C08 | N09 | C10 | 176.0° | 179.9° |
O22 | C08 | C07 | H5 | 48.8° | 39.9° |
O22 | C08 | N09 | H14 | 4.0° | 0.1° |
N20 | C07 | C08 | C06 | 124.0° | 120.5° |
N20 | C07 | C08 | H5 | 117.1° | 120.4° |
N20 | C07 | C06 | H5 | 116.4° | 119.0° |
C07 | N20 | C19 | H15 | 180.0° | 180.0° |
N20 | C07 | C08 | N09 | 16.0° | 19.7° |
C07 | N20 | C19 | O21 | 179.6° | 179.9° |
C07 | N20 | C19 | C10 | 0.6° | 0.1° |
N20 | C07 | C06 | C05 | 77.8° | 65.0° |
N20 | C07 | C06 | H3 | 161.3° | 175.0° |
N20 | C07 | C06 | H4 | 43.1° | 55.1° |
C08 | C07 | C06 | H5 | 118.7° | 119.1° |
C08 | C07 | N20 | C19 | 16.3° | 19.5° |
C07 | C08 | N09 | C10 | 2.2° | 0.1° |
C08 | C07 | C06 | C05 | 47.0° | 173.2° |
C08 | C07 | C06 | H3 | 73.9° | 53.2° |
C08 | C07 | C06 | H4 | 167.9° | 66.8° |
C07 | C08 | N09 | H14 | 177.8° | 179.9° |
C08 | C07 | N20 | H15 | 163.7° | 160.5° |
C06 | C07 | N20 | C19 | 111.6° | 101.0° |
C06 | C07 | C08 | N09 | 108.0° | 100.8° |
C07 | C06 | C05 | H3 | 120.9° | 120.0° |
C07 | C06 | C05 | H4 | 120.9° | 120.0° |
C07 | C06 | C05 | C04 | 81.2° | 90.0° |
C07 | C06 | C05 | C23 | 102.7° | 89.9° |
C07 | C06 | H3 | H4 | 117.2° | 120.0° |
C06 | C07 | N20 | H15 | 68.4° | 79.0° |
N20 | C19 | O21 | C10 | 179.1° | 180.0° |
N20 | C19 | C10 | N09 | 18.9° | 19.7° |
N20 | C19 | C10 | C11 | 110.8° | 100.8° |
C19 | N20 | C07 | H5 | 132.7° | 140.0° |
N20 | C19 | C10 | H6 | 134.5° | 140.1° |
C08 | N09 | C10 | C19 | 19.1° | 19.5° |
C08 | N09 | C10 | H14 | 180.0° | 180.0° |
C08 | N09 | C10 | C11 | 111.2° | 101.0° |
N09 | C08 | C07 | H5 | 133.1° | 140.1° |
C08 | N09 | C10 | H6 | 133.8° | 139.9° |
O21 | C19 | C10 | N09 | 162.1° | 160.3° |
O21 | C19 | C10 | C11 | 68.2° | 79.3° |
O21 | C19 | C10 | H6 | 46.4° | 39.9° |
O21 | C19 | N20 | H15 | 0.4° | 0.1° |
C19 | C10 | N09 | C11 | 130.2° | 120.4° |
C19 | C10 | N09 | H6 | 114.8° | 120.5° |
C19 | C10 | C11 | H6 | 114.9° | 119.1° |
C19 | C10 | C11 | C12 | 163.3° | 174.1° |
C19 | C10 | C11 | H7 | 76.3° | 65.8° |
C19 | C10 | C11 | H8 | 43.0° | 54.1° |
C19 | C10 | N09 | H14 | 161.0° | 160.5° |
C10 | C19 | N20 | H15 | 179.4° | 179.9° |
N09 | C10 | C11 | H6 | 116.1° | 119.1° |
N09 | C10 | C11 | C12 | 67.7° | 64.1° |
N09 | C10 | C11 | H7 | 52.6° | 55.9° |
N09 | C10 | C11 | H8 | 171.9° | 175.9° |
C10 | C11 | C12 | H7 | 120.3° | 120.0° |
C10 | C11 | C12 | H8 | 120.3° | 120.0° |
C10 | C11 | C12 | C13 | 79.7° | 90.0° |
C10 | C11 | C12 | C18 | 98.0° | 90.3° |
C10 | C11 | H7 | H8 | 119.0° | 120.0° |
C11 | C10 | N09 | H14 | 68.8° | 79.0° |
C06 | C05 | C04 | C23 | 176.2° | 179.9° |
C06 | C05 | C04 | C03 | 179.8° | 180.0° |
C06 | C05 | C23 | C24 | 177.2° | 179.7° |
C06 | C05 | C04 | H2 | 0.2° | 0.1° |
C05 | C06 | H3 | H4 | 117.2° | 120.0° |
C05 | C06 | C07 | H5 | 165.8° | 54.1° |
C06 | C05 | C23 | H13 | 2.8° | 0.1° |
C11 | C12 | C13 | C18 | 177.7° | 179.7° |
C11 | C12 | C13 | C14 | 178.8° | 180.0° |
C11 | C12 | C18 | C17 | 178.1° | 179.8° |
C12 | C11 | C10 | H6 | 48.4° | 55.0° |
C12 | C11 | H7 | H8 | 119.0° | 120.0° |
C11 | C12 | C13 | H9 | 1.2° | 0.0° |
C11 | C12 | C18 | H12 | 1.9° | 0.0° |
C05 | C04 | C03 | H2 | 180.0° | 179.9° |
C04 | C05 | C23 | C24 | 1.2° | 0.2° |
C05 | C04 | C03 | C02 | 2.7° | 0.0° |
C05 | C04 | C03 | H1 | 177.3° | 179.9° |
C04 | C05 | C06 | H3 | 39.7° | 150.1° |
C04 | C05 | C06 | H4 | 157.9° | 30.0° |
C04 | C05 | C23 | H13 | 178.9° | 180.0° |
C23 | C05 | C04 | C03 | 4.0° | 0.1° |
C05 | C23 | C24 | H13 | 180.0° | 179.8° |
C05 | C23 | C24 | C02 | 3.1° | 0.4° |
C05 | C23 | C24 | CL1 | 178.2° | 180.0° |
C23 | C05 | C04 | H2 | 176.0° | 179.9° |
C23 | C05 | C06 | H3 | 136.4° | 30.0° |
C23 | C05 | C06 | H4 | 18.2° | 150.0° |
C12 | C13 | C14 | H9 | 180.0° | 180.0° |
C13 | C12 | C18 | C17 | 0.3° | 0.5° |
C12 | C13 | C14 | C15 | 2.7° | 0.0° |
C13 | C12 | C11 | H7 | 40.6° | 30.0° |
C13 | C12 | C11 | H8 | 160.0° | 150.0° |
C12 | C13 | C14 | H10 | 177.3° | 180.0° |
C13 | C12 | C18 | H12 | 179.7° | 179.7° |
C18 | C12 | C13 | C14 | 1.1° | 0.3° |
C12 | C18 | C17 | H12 | 180.0° | 179.8° |
C12 | C18 | C17 | C15 | 1.3° | 0.5° |
C18 | C12 | C11 | H7 | 141.7° | 149.7° |
C18 | C12 | C11 | H8 | 22.4° | 29.7° |
C18 | C12 | C13 | H9 | 178.9° | 179.7° |
C12 | C18 | C17 | H11 | 178.7° | 179.7° |
C04 | C03 | C02 | H1 | 180.0° | 180.0° |
C04 | C03 | C02 | C24 | 1.7° | 0.2° |
C04 | C03 | C02 | O01 | 178.0° | 180.0° |
C13 | C14 | C15 | H10 | 180.0° | 180.0° |
C13 | C14 | C15 | C17 | 3.5° | 0.0° |
C13 | C14 | C15 | O16 | 179.7° | 180.0° |
C18 | C17 | C15 | C14 | 2.9° | 0.3° |
C18 | C17 | C15 | H11 | 180.0° | 179.8° |
C18 | C17 | C15 | O16 | 179.0° | 179.8° |
C14 | C15 | C17 | O16 | 176.1° | 179.9° |
C15 | C14 | C13 | H9 | 177.3° | 180.0° |
C14 | C15 | C17 | H11 | 177.1° | 179.9° |
C14 | C15 | O16 | H17 | 180.0° | 90.0° |
C17 | C15 | C14 | H10 | 176.5° | 180.0° |
C15 | C17 | C18 | H12 | 178.8° | 179.7° |
C17 | C15 | O16 | H17 | 3.9° | 90.0° |
O16 | C15 | C14 | H10 | 0.3° | 0.1° |
O16 | C15 | C17 | H11 | 1.0° | 0.0° |
C23 | C24 | C02 | C03 | 4.6° | 0.4° |
C23 | C24 | C02 | CL1 | 175.6° | 179.6° |
C23 | C24 | C02 | O01 | 179.1° | 179.8° |
C03 | C02 | C24 | O01 | 176.3° | 179.8° |
C03 | C02 | C24 | CL1 | 179.8° | 180.0° |
C02 | C03 | C04 | H2 | 177.3° | 179.9° |
C03 | C02 | O01 | H16 | 180.0° | 89.9° |
C24 | C02 | C03 | H1 | 178.3° | 179.8° |
C02 | C24 | C23 | H13 | 176.9° | 179.8° |
C24 | C02 | O01 | H16 | 3.6° | 90.2° |
CL1 | C24 | C02 | O01 | 3.5° | 0.2° |
CL1 | C24 | C23 | H13 | 1.8° | 0.2° |
O01 | C02 | C03 | H1 | 2.0° | 0.0° |
H1 | C03 | C04 | H2 | 2.7° | 0.0° |
H3 | C06 | C07 | H5 | 44.9° | 65.9° |
H4 | C06 | C07 | H5 | 73.3° | 174.1° |
H5 | C07 | N20 | H15 | 47.3° | 40.0° |
H6 | C10 | C11 | H7 | 168.7° | 175.0° |
H6 | C10 | C11 | H8 | 71.9° | 65.0° |
H6 | C10 | N09 | H14 | 46.2° | 40.1° |
H9 | C13 | C14 | H10 | 2.7° | 0.0° |
H11 | C17 | C18 | H12 | 1.2° | 0.1° |