RKW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N4 | C5 | sing | 1.39Å | 1.33Å | |
C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
C5 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
C7 | C9 | sing | 1.48Å | 1.49Å | |
C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
C9 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C12 | O2 | sing | 1.35Å | 1.37Å | Aromatic |
C12 | C15 | doub | 1.41Å | 1.39Å | Aromatic |
O2 | C13 | sing | 1.34Å | 1.38Å | Aromatic |
C4 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
C4 | N2 | sing | 1.39Å | 1.42Å | |
C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.47Å | 1.44Å | Aromatic |
N2 | C3 | sing | 1.35Å | 1.37Å | |
C13 | C14 | doub | 1.34Å | 1.33Å | Aromatic |
C3 | C2 | sing | 1.51Å | 1.52Å | |
C3 | O1 | doub | 1.21Å | 1.23Å | |
C2 | N1 | sing | 1.47Å | 1.46Å | |
N1 | C1 | sing | 1.47Å | 1.47Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
N1 | H4 | sing | 1.01Å | 1.00Å | |
C2 | H6 | sing | 1.09Å | 1.10Å | |
C2 | H7 | sing | 1.09Å | 1.10Å | |
N2 | H8 | sing | 0.97Å | 1.00Å | |
N4 | H9 | sing | 0.97Å | 1.00Å | |
N4 | H10 | sing | 0.97Å | 1.00Å | |
C6 | H11 | sing | 1.08Å | 1.08Å | |
C8 | H12 | sing | 1.08Å | 1.08Å | |
C10 | H13 | sing | 1.08Å | 1.08Å | |
C11 | H14 | sing | 1.08Å | 1.08Å | |
C13 | H15 | sing | 1.08Å | 1.08Å | |
C14 | H16 | sing | 1.08Å | 1.08Å | |
C16 | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N4 | C5 | C6 | 121.2° | 119.6° |
N4 | C5 | N3 | 116.5° | 119.6° |
C5 | N4 | H9 | 109.5° | 120.0° |
C5 | N4 | H10 | 109.4° | 120.0° |
C6 | C5 | N3 | 122.2° | 120.8° |
C5 | C6 | C7 | 118.9° | 119.1° |
C5 | C6 | H11 | 120.5° | 120.5° |
C5 | N3 | C4 | 119.2° | 121.8° |
C6 | C7 | C9 | 122.6° | 120.9° |
C6 | C7 | C8 | 117.7° | 118.3° |
C7 | C6 | H11 | 120.6° | 120.4° |
C11 | C10 | C9 | 122.5° | 120.6° |
C10 | C11 | C12 | 116.3° | 120.1° |
C11 | C10 | H13 | 118.7° | 119.7° |
C10 | C11 | H14 | 121.9° | 120.0° |
C10 | C9 | C7 | 120.5° | 120.0° |
C10 | C9 | C16 | 119.0° | 120.0° |
C9 | C10 | H13 | 118.8° | 119.7° |
C11 | C12 | O2 | 126.3° | 133.2° |
C11 | C12 | C15 | 123.8° | 119.5° |
C12 | C11 | H14 | 121.9° | 119.9° |
N3 | C4 | C8 | 121.2° | 120.8° |
N3 | C4 | N2 | 115.7° | 119.6° |
C9 | C7 | C8 | 119.5° | 120.8° |
C7 | C9 | C16 | 120.4° | 119.9° |
C7 | C8 | C4 | 120.6° | 119.1° |
C7 | C8 | H12 | 119.7° | 120.4° |
C9 | C16 | C15 | 119.4° | 119.4° |
C9 | C16 | H17 | 120.3° | 120.3° |
O2 | C12 | C15 | 109.9° | 107.2° |
C12 | O2 | C13 | 105.8° | 111.0° |
C12 | C15 | C16 | 119.1° | 120.3° |
C12 | C15 | C14 | 105.8° | 105.5° |
O2 | C13 | C14 | 112.0° | 110.1° |
O2 | C13 | H15 | 124.0° | 125.0° |
C8 | C4 | N2 | 123.0° | 119.6° |
C4 | C8 | H12 | 119.7° | 120.5° |
C4 | N2 | C3 | 129.5° | 120.0° |
C4 | N2 | H8 | 115.3° | 120.0° |
C16 | C15 | C14 | 135.1° | 134.2° |
C15 | C16 | H17 | 120.3° | 120.3° |
C15 | C14 | C13 | 106.4° | 106.2° |
C15 | C14 | H16 | 126.8° | 126.9° |
N2 | C3 | C2 | 115.6° | 120.0° |
N2 | C3 | O1 | 125.0° | 119.9° |
C3 | N2 | H8 | 115.3° | 120.0° |
C14 | C13 | H15 | 124.0° | 124.9° |
C13 | C14 | H16 | 126.8° | 126.9° |
C2 | C3 | O1 | 119.5° | 120.1° |
C3 | C2 | N1 | 114.7° | 109.5° |
C3 | C2 | H6 | 108.1° | 109.5° |
C3 | C2 | H7 | 108.1° | 109.5° |
C2 | N1 | C1 | 112.3° | 111.0° |
C2 | N1 | H4 | 108.8° | 111.0° |
N1 | C2 | H6 | 108.1° | 109.5° |
N1 | C2 | H7 | 108.2° | 109.5° |
N1 | C1 | H1 | 109.5° | 109.5° |
N1 | C1 | H2 | 109.5° | 109.5° |
N1 | C1 | H3 | 109.5° | 109.5° |
C1 | N1 | H4 | 108.7° | 111.0° |
H1 | C1 | H2 | 109.5° | 109.5° |
H1 | C1 | H3 | 109.5° | 109.5° |
H2 | C1 | H3 | 109.5° | 109.5° |
H6 | C2 | H7 | 109.5° | 109.5° |
H9 | N4 | H10 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N4 | C5 | C6 | N3 | 177.1° | 180.0° |
N4 | C5 | C6 | C7 | 178.1° | 180.0° |
N4 | C5 | N3 | C4 | 179.1° | 180.0° |
C5 | N4 | H9 | H10 | 120.0° | 179.9° |
N4 | C5 | C6 | H11 | 1.9° | 0.1° |
C5 | C6 | C7 | H11 | 180.0° | 180.0° |
C6 | C5 | N3 | C4 | 1.9° | 0.0° |
C5 | C6 | C7 | C9 | 179.3° | 179.9° |
C5 | C6 | C7 | C8 | 4.7° | 0.0° |
C6 | C5 | N4 | H9 | 177.3° | 0.1° |
C6 | C5 | N4 | H10 | 57.2° | 180.0° |
N3 | C5 | C6 | C7 | 4.8° | 0.0° |
C5 | N3 | C4 | C8 | 1.0° | 0.0° |
C5 | N3 | C4 | N2 | 178.7° | 180.0° |
N3 | C5 | N4 | H9 | 0.0° | 179.9° |
N3 | C5 | N4 | H10 | 120.0° | 0.0° |
N3 | C5 | C6 | H11 | 175.2° | 180.0° |
C6 | C7 | C9 | C10 | 2.0° | 179.9° |
C6 | C7 | C9 | C8 | 174.5° | 179.9° |
C6 | C7 | C9 | C16 | 178.8° | 0.0° |
C6 | C7 | C8 | C4 | 2.1° | 0.0° |
C6 | C7 | C8 | H12 | 178.0° | 180.0° |
C11 | C10 | C9 | H13 | 180.0° | 179.9° |
C10 | C11 | C12 | H14 | 180.0° | 180.0° |
C11 | C10 | C9 | C7 | 176.5° | 180.0° |
C11 | C10 | C9 | C16 | 0.3° | 0.1° |
C10 | C11 | C12 | O2 | 179.4° | 180.0° |
C10 | C11 | C12 | C15 | 0.6° | 0.0° |
C9 | C10 | C11 | C12 | 0.8° | 0.0° |
C10 | C9 | C7 | C16 | 176.7° | 179.9° |
C10 | C9 | C7 | C8 | 172.4° | 0.1° |
C10 | C9 | C16 | C15 | 0.5° | 0.1° |
C9 | C10 | C11 | H14 | 179.2° | 179.9° |
C10 | C9 | C16 | H17 | 179.5° | 180.0° |
C11 | C12 | O2 | C15 | 180.0° | 180.0° |
C11 | C12 | O2 | C13 | 178.4° | 180.0° |
C11 | C12 | C15 | C16 | 0.2° | 0.0° |
C11 | C12 | C15 | C14 | 177.7° | 180.0° |
C12 | C11 | C10 | H13 | 179.2° | 179.9° |
N3 | C4 | C8 | C7 | 0.9° | 0.0° |
N3 | C4 | C8 | N2 | 177.5° | 180.0° |
N3 | C4 | N2 | C3 | 179.5° | 5.1° |
N3 | C4 | N2 | H8 | 0.5° | 174.8° |
N3 | C4 | C8 | H12 | 179.1° | 180.0° |
C9 | C7 | C8 | C4 | 176.8° | 179.9° |
C7 | C9 | C16 | C15 | 177.3° | 180.0° |
C9 | C7 | C6 | H11 | 0.7° | 0.0° |
C9 | C7 | C8 | H12 | 3.2° | 0.0° |
C7 | C9 | C10 | H13 | 3.5° | 0.1° |
C7 | C9 | C16 | H17 | 2.7° | 0.1° |
C8 | C7 | C9 | C16 | 4.3° | 180.0° |
C7 | C8 | C4 | H12 | 180.0° | 180.0° |
C7 | C8 | C4 | N2 | 178.4° | 180.0° |
C8 | C7 | C6 | H11 | 175.2° | 180.0° |
C9 | C16 | C15 | C12 | 0.7° | 0.1° |
C9 | C16 | C15 | H17 | 180.0° | 179.9° |
C9 | C16 | C15 | C14 | 177.4° | 180.0° |
C16 | C9 | C10 | H13 | 179.8° | 180.0° |
O2 | C12 | C15 | C16 | 179.8° | 180.0° |
O2 | C12 | C15 | C14 | 2.3° | 0.0° |
C12 | O2 | C13 | C14 | 0.3° | 0.1° |
O2 | C12 | C11 | H14 | 0.6° | 0.1° |
C12 | O2 | C13 | H15 | 179.7° | 180.0° |
C15 | C12 | O2 | C13 | 1.6° | 0.0° |
C12 | C15 | C16 | C14 | 176.7° | 180.0° |
C12 | C15 | C14 | C13 | 2.0° | 0.0° |
C15 | C12 | C11 | H14 | 179.4° | 180.0° |
C12 | C15 | C14 | H16 | 178.0° | 180.0° |
C12 | C15 | C16 | H17 | 179.3° | 180.0° |
O2 | C13 | C14 | C15 | 1.1° | 0.0° |
O2 | C13 | C14 | H15 | 180.0° | 179.9° |
O2 | C13 | C14 | H16 | 178.9° | 180.0° |
C8 | C4 | N2 | C3 | 2.9° | 174.9° |
C8 | C4 | N2 | H8 | 177.1° | 5.1° |
C4 | N2 | C3 | H8 | 180.0° | 180.0° |
C4 | N2 | C3 | C2 | 168.2° | 174.9° |
C4 | N2 | C3 | O1 | 12.6° | 5.1° |
N2 | C4 | C8 | H12 | 1.6° | 0.0° |
C16 | C15 | C14 | C13 | 179.0° | 180.0° |
C16 | C15 | C14 | H16 | 1.0° | 0.0° |
C15 | C14 | C13 | H16 | 180.0° | 180.0° |
C15 | C14 | C13 | H15 | 178.9° | 180.0° |
C14 | C15 | C16 | H17 | 2.6° | 0.0° |
N2 | C3 | C2 | O1 | 179.3° | 179.9° |
N2 | C3 | C2 | N1 | 142.6° | 180.0° |
N2 | C3 | C2 | H6 | 21.8° | 59.9° |
N2 | C3 | C2 | H7 | 96.6° | 60.0° |
C3 | C2 | N1 | H6 | 120.8° | 120.0° |
C3 | C2 | N1 | H7 | 120.8° | 120.0° |
C3 | C2 | N1 | C1 | 87.3° | 180.0° |
C3 | C2 | N1 | H4 | 33.1° | 56.1° |
C3 | C2 | H6 | H7 | 117.6° | 120.0° |
C2 | C3 | N2 | H8 | 11.9° | 5.1° |
O1 | C3 | C2 | N1 | 38.1° | 0.0° |
O1 | C3 | C2 | H6 | 158.9° | 120.0° |
O1 | C3 | C2 | H7 | 82.7° | 120.0° |
O1 | C3 | N2 | H8 | 167.4° | 174.9° |
C2 | N1 | C1 | H4 | 120.4° | 124.0° |
C2 | N1 | C1 | H1 | 180.0° | 180.0° |
C2 | N1 | C1 | H2 | 60.0° | 60.0° |
C2 | N1 | C1 | H3 | 60.0° | 60.0° |
N1 | C2 | H6 | H7 | 117.6° | 120.0° |
N1 | C1 | H1 | H2 | 120.0° | 120.0° |
N1 | C1 | H1 | H3 | 120.0° | 120.0° |
N1 | C1 | H2 | H3 | 120.0° | 120.0° |
C1 | N1 | C2 | H6 | 151.9° | 60.0° |
C1 | N1 | C2 | H7 | 33.4° | 60.0° |
H1 | C1 | H2 | H3 | 120.0° | 120.0° |
H1 | C1 | N1 | H4 | 59.5° | 56.0° |
H2 | C1 | N1 | H4 | 179.6° | 176.0° |
H3 | C1 | N1 | H4 | 60.4° | 64.0° |
H4 | N1 | C2 | H6 | 87.7° | 63.9° |
H4 | N1 | C2 | H7 | 153.8° | 176.0° |
H13 | C10 | C11 | H14 | 0.8° | 0.0° |
H15 | C13 | C14 | H16 | 1.1° | 0.0° |