KJI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C3 | doub | 1.32Å | 1.33Å | Aromatic |
N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
C5 | N1 | sing | 1.40Å | 1.41Å | |
C1 | C | sing | 1.51Å | 1.51Å | |
O | C6 | doub | 1.21Å | 1.23Å | |
N1 | C6 | sing | 1.35Å | 1.35Å | |
C6 | C7 | sing | 1.51Å | 1.52Å | |
C7 | N2 | sing | 1.46Å | 1.45Å | |
N2 | C8 | sing | 1.39Å | 1.37Å | |
C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
C8 | C16 | sing | 1.42Å | 1.43Å | Aromatic |
C10 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
C16 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
C16 | C11 | sing | 1.42Å | 1.42Å | Aromatic |
C15 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
N3 | C11 | sing | 1.34Å | 1.37Å | Aromatic |
C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.36Å | 1.37Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C10 | H5 | sing | 1.08Å | 1.08Å | |
C13 | H6 | sing | 1.08Å | 1.08Å | |
C15 | H7 | sing | 1.08Å | 1.08Å | |
C3 | H8 | sing | 1.08Å | 1.08Å | |
C2 | H9 | sing | 1.08Å | 1.08Å | |
C | H10 | sing | 1.09Å | 1.10Å | |
C | H11 | sing | 1.09Å | 1.10Å | |
C | H12 | sing | 1.09Å | 1.10Å | |
N2 | H13 | sing | 0.97Å | 1.00Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C12 | H15 | sing | 1.08Å | 1.08Å | |
C9 | H16 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | N | C4 | 117.1° | 121.8° |
N | C3 | C2 | 123.5° | 120.9° |
N | C3 | H8 | 118.2° | 119.5° |
N | C4 | C5 | 124.1° | 120.6° |
N | C4 | H2 | 118.0° | 119.7° |
C3 | C2 | C1 | 119.7° | 119.2° |
C2 | C3 | H8 | 118.2° | 119.6° |
C3 | C2 | H9 | 120.1° | 120.4° |
C4 | C5 | C1 | 118.0° | 119.0° |
C4 | C5 | N1 | 122.7° | 120.5° |
C5 | C4 | H2 | 117.9° | 119.6° |
C2 | C1 | C5 | 117.6° | 118.4° |
C2 | C1 | C | 120.4° | 120.8° |
C1 | C2 | H9 | 120.1° | 120.4° |
C1 | C5 | N1 | 118.3° | 120.5° |
C5 | C1 | C | 121.9° | 120.9° |
C5 | N1 | C6 | 128.9° | 120.0° |
C5 | N1 | H1 | 115.6° | 120.0° |
C1 | C | H10 | 109.5° | 109.4° |
C1 | C | H11 | 109.5° | 109.6° |
C1 | C | H12 | 109.5° | 109.4° |
O | C6 | N1 | 123.5° | 120.0° |
O | C6 | C7 | 120.9° | 120.0° |
N1 | C6 | C7 | 115.5° | 120.0° |
C6 | N1 | H1 | 115.6° | 120.0° |
C6 | C7 | N2 | 113.5° | 109.4° |
C6 | C7 | H3 | 108.4° | 109.4° |
C6 | C7 | H4 | 108.5° | 109.4° |
C7 | N2 | C8 | 124.3° | 120.0° |
N2 | C7 | H3 | 108.5° | 109.5° |
N2 | C7 | H4 | 108.4° | 109.5° |
C7 | N2 | H13 | 105.7° | 120.1° |
N2 | C8 | C9 | 122.4° | 121.0° |
N2 | C8 | C16 | 119.9° | 121.1° |
C8 | N2 | H13 | 105.7° | 120.0° |
C8 | C9 | C10 | 119.8° | 119.7° |
C9 | C8 | C16 | 117.8° | 117.9° |
C8 | C9 | H16 | 120.1° | 120.2° |
C9 | C10 | N3 | 124.9° | 121.9° |
C9 | C10 | H5 | 117.6° | 119.1° |
C10 | C9 | H16 | 120.1° | 120.1° |
C8 | C16 | C15 | 123.6° | 121.4° |
C8 | C16 | C11 | 118.0° | 119.0° |
C10 | N3 | C11 | 117.1° | 121.6° |
N3 | C10 | H5 | 117.5° | 119.0° |
C15 | C16 | C11 | 118.4° | 119.7° |
C16 | C15 | C14 | 120.7° | 119.6° |
C16 | C15 | H7 | 119.6° | 120.2° |
C16 | C11 | N3 | 122.5° | 120.0° |
C16 | C11 | C12 | 119.2° | 119.1° |
C15 | C14 | C13 | 120.7° | 120.8° |
C14 | C15 | H7 | 119.6° | 120.2° |
C15 | C14 | H14 | 119.7° | 119.6° |
N3 | C11 | C12 | 118.3° | 121.0° |
C11 | C12 | C13 | 120.3° | 119.8° |
C11 | C12 | H15 | 119.8° | 120.1° |
C14 | C13 | C12 | 120.7° | 121.1° |
C14 | C13 | H6 | 119.6° | 119.4° |
C13 | C14 | H14 | 119.7° | 119.6° |
C12 | C13 | H6 | 119.7° | 119.5° |
C13 | C12 | H15 | 119.8° | 120.1° |
H3 | C7 | H4 | 109.5° | 109.5° |
H10 | C | H11 | 109.5° | 109.5° |
H10 | C | H12 | 109.5° | 109.4° |
H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C3 | C2 | H8 | 180.0° | 179.9° |
C3 | N | C4 | C5 | 0.4° | 0.0° |
N | C3 | C2 | C1 | 0.3° | 0.3° |
C3 | N | C4 | H2 | 179.6° | 179.8° |
N | C3 | C2 | H9 | 179.7° | 180.0° |
C4 | N | C3 | C2 | 0.1° | 0.1° |
N | C4 | C5 | H2 | 180.0° | 179.8° |
N | C4 | C5 | C1 | 0.2° | 0.2° |
N | C4 | C5 | N1 | 168.3° | 179.8° |
C4 | N | C3 | H8 | 179.9° | 180.0° |
C3 | C2 | C1 | H9 | 180.0° | 179.7° |
C3 | C2 | C1 | C5 | 0.4° | 0.5° |
C3 | C2 | C1 | C | 177.2° | 179.9° |
C4 | C5 | C1 | C2 | 0.2° | 0.5° |
C4 | C5 | C1 | N1 | 168.6° | 180.0° |
C4 | C5 | C1 | C | 176.9° | 180.0° |
C4 | C5 | N1 | C6 | 25.2° | 24.8° |
C4 | C5 | N1 | H1 | 154.8° | 155.0° |
C2 | C1 | C5 | C | 176.7° | 179.5° |
C2 | C1 | C5 | N1 | 168.4° | 179.5° |
C1 | C2 | C3 | H8 | 179.7° | 179.7° |
C2 | C1 | C | H10 | 91.6° | 89.5° |
C2 | C1 | C | H11 | 148.4° | 30.5° |
C2 | C1 | C | H12 | 28.4° | 150.6° |
C1 | C5 | N1 | C6 | 142.9° | 155.2° |
C1 | C5 | N1 | H1 | 37.2° | 25.0° |
C1 | C5 | C4 | H2 | 179.8° | 180.0° |
C5 | C1 | C2 | H9 | 179.6° | 179.8° |
C5 | C1 | C | H10 | 91.7° | 90.0° |
C5 | C1 | C | H11 | 28.3° | 150.0° |
C5 | C1 | C | H12 | 148.3° | 29.9° |
N1 | C5 | C1 | C | 8.3° | 0.0° |
C5 | N1 | C6 | O | 36.3° | 5.6° |
C5 | N1 | C6 | H1 | 180.0° | 179.8° |
C5 | N1 | C6 | C7 | 148.2° | 174.3° |
N1 | C5 | C4 | H2 | 11.7° | 0.0° |
C | C1 | C2 | H9 | 2.8° | 0.2° |
C1 | C | H10 | H11 | 120.0° | 120.1° |
C1 | C | H10 | H12 | 120.0° | 119.9° |
C1 | C | H11 | H12 | 120.0° | 120.0° |
O | C6 | N1 | C7 | 175.5° | 179.9° |
O | C6 | C7 | N2 | 137.3° | 0.0° |
O | C6 | N1 | H1 | 143.7° | 174.6° |
O | C6 | C7 | H3 | 102.1° | 120.0° |
O | C6 | C7 | H4 | 16.7° | 120.0° |
N1 | C6 | C7 | N2 | 38.4° | 179.9° |
N1 | C6 | C7 | H3 | 82.2° | 60.0° |
N1 | C6 | C7 | H4 | 159.0° | 60.0° |
C6 | C7 | N2 | H3 | 120.6° | 119.9° |
C6 | C7 | N2 | H4 | 120.6° | 120.0° |
C6 | C7 | N2 | C8 | 161.3° | 179.9° |
C7 | C6 | N1 | H1 | 31.8° | 5.5° |
C6 | C7 | H3 | H4 | 118.1° | 120.0° |
C6 | C7 | N2 | H13 | 76.7° | 0.1° |
C7 | N2 | C8 | H13 | 122.0° | 179.9° |
C7 | N2 | C8 | C9 | 6.3° | 0.1° |
C7 | N2 | C8 | C16 | 174.2° | 180.0° |
N2 | C7 | H3 | H4 | 118.2° | 120.1° |
N2 | C8 | C9 | C16 | 179.5° | 179.9° |
N2 | C8 | C9 | C10 | 179.7° | 180.0° |
N2 | C8 | C16 | C15 | 2.1° | 0.0° |
N2 | C8 | C16 | C11 | 179.3° | 180.0° |
C8 | N2 | C7 | H3 | 40.8° | 60.1° |
C8 | N2 | C7 | H4 | 78.0° | 60.0° |
N2 | C8 | C9 | H16 | 0.3° | 0.0° |
C8 | C9 | C10 | H16 | 180.0° | 180.0° |
C8 | C9 | C10 | N3 | 0.3° | 0.0° |
C9 | C8 | C16 | C15 | 178.4° | 180.0° |
C9 | C8 | C16 | C11 | 0.3° | 0.0° |
C8 | C9 | C10 | H5 | 179.7° | 180.0° |
C9 | C8 | N2 | H13 | 115.7° | 180.0° |
C10 | C9 | C8 | C16 | 0.2° | 0.0° |
C9 | C10 | N3 | H5 | 180.0° | 179.9° |
C9 | C10 | N3 | C11 | 0.1° | 0.0° |
C8 | C16 | C15 | C11 | 178.6° | 180.0° |
C8 | C16 | C15 | C14 | 178.7° | 180.0° |
C8 | C16 | C11 | N3 | 0.7° | 0.0° |
C8 | C16 | C11 | C12 | 179.2° | 180.0° |
C8 | C16 | C15 | H7 | 1.3° | 0.0° |
C16 | C8 | N2 | H13 | 63.8° | 0.1° |
C16 | C8 | C9 | H16 | 179.8° | 180.0° |
C10 | N3 | C11 | C16 | 0.6° | 0.0° |
C10 | N3 | C11 | C12 | 179.2° | 180.0° |
N3 | C10 | C9 | H16 | 179.7° | 180.0° |
C16 | C15 | C14 | H7 | 180.0° | 180.0° |
C15 | C16 | C11 | N3 | 178.0° | 180.0° |
C15 | C16 | C11 | C12 | 0.5° | 0.0° |
C16 | C15 | C14 | C13 | 0.2° | 0.1° |
C16 | C15 | C14 | H14 | 179.8° | 179.9° |
C11 | C16 | C15 | C14 | 0.1° | 0.0° |
C16 | C11 | N3 | C12 | 178.6° | 180.0° |
C16 | C11 | C12 | C13 | 0.7° | 0.1° |
C11 | C16 | C15 | H7 | 179.9° | 180.0° |
C16 | C11 | C12 | H15 | 179.3° | 179.9° |
C15 | C14 | C13 | H14 | 180.0° | 180.0° |
C15 | C14 | C13 | C12 | 0.0° | 0.0° |
C15 | C14 | C13 | H6 | 180.0° | 179.9° |
N3 | C11 | C12 | C13 | 177.9° | 180.0° |
C11 | N3 | C10 | H5 | 179.9° | 179.9° |
N3 | C11 | C12 | H15 | 2.1° | 0.1° |
C11 | C12 | C13 | C14 | 0.4° | 0.0° |
C11 | C12 | C13 | H15 | 180.0° | 180.0° |
C11 | C12 | C13 | H6 | 179.6° | 180.0° |
C14 | C13 | C12 | H6 | 180.0° | 180.0° |
C13 | C14 | C15 | H7 | 179.8° | 180.0° |
C14 | C13 | C12 | H15 | 179.6° | 179.9° |
C12 | C13 | C14 | H14 | 180.0° | 180.0° |
H3 | C7 | N2 | H13 | 162.8° | 120.0° |
H4 | C7 | N2 | H13 | 44.0° | 119.9° |
H5 | C10 | C9 | H16 | 0.3° | 0.0° |
H6 | C13 | C14 | H14 | 0.0° | 0.1° |
H6 | C13 | C12 | H15 | 0.4° | 0.0° |
H7 | C15 | C14 | H14 | 0.1° | 0.0° |
H8 | C3 | C2 | H9 | 0.3° | 0.0° |
H10 | C | H11 | H12 | 120.0° | 120.0° |