KWR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C5 | doub | 1.32Å | 1.34Å | Aromatic |
N | C6 | sing | 1.32Å | 1.34Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C6 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
C2 | C1 | sing | 1.51Å | 1.51Å | |
C1 | C | sing | 1.51Å | 1.52Å | |
O | C | doub | 1.21Å | 1.23Å | |
C | N1 | sing | 1.35Å | 1.35Å | |
O2 | C14 | doub | 1.21Å | 1.23Å | |
N2 | C14 | sing | 1.35Å | 1.35Å | |
N2 | C12 | sing | 1.46Å | 1.49Å | |
N1 | C7 | sing | 1.40Å | 1.41Å | |
C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.51Å | 1.52Å | |
C7 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C12 | O1 | sing | 1.43Å | 1.44Å | |
C11 | O1 | sing | 1.36Å | 1.38Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C8 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.08Å | 1.08Å | |
N2 | H10 | sing | 0.97Å | 1.00Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C9 | H13 | sing | 1.08Å | 1.08Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C3 | H15 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C5 | N | C6 | 117.3° | 121.8° |
N | C5 | C4 | 123.3° | 120.8° |
N | C5 | H3 | 118.4° | 119.6° |
N | C6 | C2 | 123.9° | 120.7° |
N | C6 | H4 | 118.0° | 119.6° |
C5 | C4 | C3 | 118.1° | 119.2° |
C5 | C4 | H2 | 121.0° | 120.4° |
C4 | C5 | H3 | 118.3° | 119.6° |
C6 | C2 | C3 | 117.4° | 119.2° |
C6 | C2 | C1 | 120.9° | 120.4° |
C2 | C6 | H4 | 118.0° | 119.6° |
C4 | C3 | C2 | 120.0° | 118.4° |
C3 | C4 | H2 | 120.9° | 120.4° |
C4 | C3 | H15 | 120.0° | 120.8° |
C3 | C2 | C1 | 121.7° | 120.4° |
C2 | C3 | H15 | 120.0° | 120.8° |
C2 | C1 | C | 112.9° | 109.5° |
C2 | C1 | H11 | 108.6° | 109.4° |
C2 | C1 | H12 | 108.6° | 109.5° |
C1 | C | O | 121.9° | 120.0° |
C1 | C | N1 | 114.0° | 120.0° |
C | C1 | H11 | 108.6° | 109.4° |
C | C1 | H12 | 108.6° | 109.6° |
O | C | N1 | 124.1° | 120.0° |
C | N1 | C7 | 128.0° | 120.0° |
C | N1 | H1 | 116.0° | 120.0° |
O2 | C14 | N2 | 131.8° | 131.8° |
O2 | C14 | C13 | 135.6° | 131.9° |
C14 | N2 | C12 | 93.1° | 90.7° |
N2 | C14 | C13 | 92.5° | 96.3° |
C14 | N2 | H10 | 133.5° | 134.7° |
N2 | C12 | C13 | 86.9° | 90.6° |
N2 | C12 | O1 | 112.9° | 113.1° |
C12 | N2 | H10 | 133.5° | 134.6° |
N2 | C12 | H14 | 115.1° | 113.0° |
N1 | C7 | C8 | 120.5° | 120.1° |
N1 | C7 | C15 | 119.3° | 120.0° |
C7 | N1 | H1 | 116.0° | 120.0° |
C7 | C8 | C9 | 119.9° | 120.1° |
C8 | C7 | C15 | 120.1° | 119.9° |
C7 | C8 | H5 | 120.1° | 120.0° |
C8 | C9 | C10 | 120.5° | 120.1° |
C9 | C8 | H5 | 120.1° | 119.9° |
C8 | C9 | H13 | 119.8° | 119.9° |
C14 | C13 | C12 | 84.8° | 82.5° |
C14 | C13 | H7 | 115.2° | 114.4° |
C14 | C13 | H8 | 115.2° | 114.3° |
C7 | C15 | C11 | 119.5° | 119.9° |
C7 | C15 | H9 | 120.3° | 120.1° |
C9 | C10 | C11 | 119.3° | 120.1° |
C9 | C10 | H6 | 120.4° | 120.0° |
C10 | C9 | H13 | 119.8° | 119.9° |
C15 | C11 | C10 | 120.9° | 119.9° |
C15 | C11 | O1 | 119.5° | 120.0° |
C11 | C15 | H9 | 120.3° | 120.0° |
C10 | C11 | O1 | 119.6° | 120.1° |
C11 | C10 | H6 | 120.4° | 119.9° |
C13 | C12 | O1 | 107.9° | 113.1° |
C12 | C13 | H7 | 115.2° | 114.4° |
C12 | C13 | H8 | 115.2° | 114.4° |
C13 | C12 | H14 | 114.3° | 113.0° |
C12 | O1 | C11 | 113.9° | 117.0° |
O1 | C12 | H14 | 116.0° | 112.4° |
H7 | C13 | H8 | 109.5° | 113.4° |
H11 | C1 | H12 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C5 | C4 | H3 | 180.0° | 180.0° |
C5 | N | C6 | C2 | 0.0° | 0.3° |
N | C5 | C4 | C3 | 0.3° | 0.0° |
N | C5 | C4 | H2 | 179.8° | 179.7° |
C5 | N | C6 | H4 | 180.0° | 179.8° |
C6 | N | C5 | C4 | 0.2° | 0.0° |
N | C6 | C2 | H4 | 180.0° | 179.5° |
N | C6 | C2 | C3 | 0.0° | 0.5° |
N | C6 | C2 | C1 | 179.1° | 179.6° |
C6 | N | C5 | H3 | 179.9° | 180.0° |
C5 | C4 | C3 | H2 | 180.0° | 179.7° |
C5 | C4 | C3 | C2 | 0.2° | 0.3° |
C5 | C4 | C3 | H15 | 179.7° | 179.7° |
C6 | C2 | C3 | C4 | 0.1° | 0.5° |
C6 | C2 | C3 | C1 | 179.1° | 179.9° |
C6 | C2 | C1 | C | 76.4° | 90.0° |
C6 | C2 | C1 | H11 | 163.1° | 150.0° |
C6 | C2 | C1 | H12 | 44.1° | 30.1° |
C6 | C2 | C3 | H15 | 179.9° | 179.4° |
C4 | C3 | C2 | H15 | 180.0° | 180.0° |
C4 | C3 | C2 | C1 | 179.0° | 179.6° |
C3 | C4 | C5 | H3 | 179.8° | 180.0° |
C3 | C2 | C1 | C | 102.7° | 89.9° |
C2 | C3 | C4 | H2 | 179.8° | 180.0° |
C3 | C2 | C6 | H4 | 180.0° | 180.0° |
C3 | C2 | C1 | H11 | 17.8° | 30.0° |
C3 | C2 | C1 | H12 | 136.8° | 150.0° |
C2 | C1 | C | H11 | 120.5° | 119.9° |
C2 | C1 | C | H12 | 120.5° | 120.1° |
C2 | C1 | C | O | 19.0° | 0.1° |
C2 | C1 | C | N1 | 160.4° | 180.0° |
C1 | C2 | C6 | H4 | 0.9° | 0.0° |
C2 | C1 | H11 | H12 | 118.5° | 120.0° |
C1 | C2 | C3 | H15 | 1.0° | 0.5° |
C1 | C | O | N1 | 179.4° | 179.9° |
C1 | C | N1 | C7 | 174.8° | 174.8° |
C1 | C | N1 | H1 | 5.2° | 5.5° |
C | C1 | H11 | H12 | 118.4° | 120.1° |
O | C | N1 | C7 | 4.6° | 5.3° |
O | C | N1 | H1 | 175.4° | 174.4° |
O | C | C1 | H11 | 101.5° | 120.0° |
O | C | C1 | H12 | 139.5° | 120.0° |
C | N1 | C7 | H1 | 180.0° | 179.7° |
C | N1 | C7 | C8 | 136.4° | 146.4° |
C | N1 | C7 | C15 | 39.7° | 33.3° |
N1 | C | C1 | H11 | 79.1° | 60.1° |
N1 | C | C1 | H12 | 39.9° | 59.9° |
O2 | C14 | N2 | C13 | 177.6° | 180.0° |
O2 | C14 | N2 | C12 | 164.8° | 180.0° |
O2 | C14 | C13 | C12 | 165.0° | 180.0° |
O2 | C14 | C13 | H7 | 79.5° | 66.6° |
O2 | C14 | C13 | H8 | 49.5° | 66.6° |
O2 | C14 | N2 | H10 | 15.2° | 0.0° |
C14 | N2 | C12 | H10 | 180.0° | 179.9° |
C14 | N2 | C12 | C13 | 12.7° | 0.0° |
C14 | N2 | C12 | O1 | 120.9° | 115.5° |
N2 | C14 | C13 | H7 | 103.0° | 113.4° |
N2 | C14 | C13 | H8 | 128.0° | 113.4° |
C14 | N2 | C12 | H14 | 102.8° | 115.4° |
N2 | C12 | C13 | O1 | 113.0° | 115.5° |
N2 | C12 | C13 | H14 | 116.3° | 115.4° |
N2 | C12 | O1 | H14 | 135.9° | 129.4° |
N2 | C12 | O1 | C11 | 87.6° | 89.5° |
N2 | C12 | C13 | H7 | 104.2° | 113.4° |
N2 | C12 | C13 | H8 | 126.8° | 113.4° |
N1 | C7 | C8 | C15 | 176.1° | 179.7° |
N1 | C7 | C8 | C9 | 174.3° | 180.0° |
N1 | C7 | C15 | C11 | 174.6° | 180.0° |
N1 | C7 | C8 | H5 | 5.7° | 0.1° |
N1 | C7 | C15 | H9 | 5.4° | 0.0° |
C7 | C8 | C9 | H5 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 1.0° | 0.1° |
C8 | C7 | C15 | C11 | 1.5° | 0.3° |
C8 | C7 | N1 | H1 | 43.6° | 33.3° |
C8 | C7 | C15 | H9 | 178.5° | 179.8° |
C7 | C8 | C9 | H13 | 179.0° | 180.0° |
C9 | C8 | C7 | C15 | 1.8° | 0.3° |
C8 | C9 | C10 | H13 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 0.0° | 0.2° |
C8 | C9 | C10 | H6 | 180.0° | 180.0° |
C14 | C13 | C12 | H7 | 115.5° | 113.4° |
C14 | C13 | C12 | H8 | 115.5° | 113.4° |
C14 | C13 | C12 | O1 | 124.3° | 115.4° |
C14 | C13 | H7 | H8 | 131.8° | 133.6° |
C13 | C14 | N2 | H10 | 167.2° | 180.0° |
C14 | C13 | C12 | H14 | 105.0° | 115.4° |
C7 | C15 | C11 | H9 | 180.0° | 180.0° |
C7 | C15 | C11 | C10 | 0.5° | 0.0° |
C7 | C15 | C11 | O1 | 179.4° | 179.7° |
C15 | C7 | N1 | H1 | 140.3° | 147.0° |
C15 | C7 | C8 | H5 | 178.2° | 179.8° |
C9 | C10 | C11 | C15 | 0.3° | 0.2° |
C9 | C10 | C11 | H6 | 180.0° | 179.8° |
C9 | C10 | C11 | O1 | 178.7° | 179.9° |
C10 | C9 | C8 | H5 | 179.0° | 180.0° |
C15 | C11 | C10 | O1 | 179.0° | 179.7° |
C15 | C11 | O1 | C12 | 53.4° | 179.7° |
C15 | C11 | C10 | H6 | 179.7° | 180.0° |
C10 | C11 | O1 | C12 | 127.6° | 0.0° |
C10 | C11 | C15 | H9 | 179.5° | 180.0° |
C11 | C10 | C9 | H13 | 180.0° | 179.7° |
C13 | C12 | O1 | H14 | 129.8° | 129.5° |
C13 | C12 | O1 | C11 | 178.1° | 169.4° |
C12 | C13 | H7 | H8 | 131.8° | 133.6° |
C13 | C12 | N2 | H10 | 167.3° | 180.0° |
O1 | C12 | C13 | H7 | 8.9° | 131.1° |
O1 | C12 | C13 | H8 | 120.1° | 2.1° |
O1 | C12 | N2 | H10 | 59.1° | 64.5° |
O1 | C11 | C10 | H6 | 1.3° | 0.3° |
O1 | C11 | C15 | H9 | 0.5° | 0.3° |
C11 | O1 | C12 | H14 | 48.3° | 39.9° |
H2 | C4 | C5 | H3 | 0.2° | 0.3° |
H2 | C4 | C3 | H15 | 0.2° | 0.0° |
H5 | C8 | C9 | H13 | 1.1° | 0.1° |
H6 | C10 | C9 | H13 | 0.0° | 0.1° |
H7 | C13 | C12 | H14 | 139.6° | 2.0° |
H8 | C13 | C12 | H14 | 10.6° | 131.2° |
H10 | N2 | C12 | H14 | 77.2° | 64.6° |