JJF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
C1 | C4 | sing | 1.41Å | 1.48Å | Aromatic |
C1 | N5 | sing | 1.39Å | 1.45Å | |
N2 | C6 | sing | 1.34Å | 1.38Å | Aromatic |
N3 | C4 | doub | 1.31Å | 1.32Å | Aromatic |
N3 | C7 | sing | 1.34Å | 1.40Å | Aromatic |
C4 | C10 | sing | 1.51Å | 1.50Å | |
N5 | C8 | sing | 1.49Å | 1.52Å | |
N5 | C9 | sing | 1.49Å | 1.49Å | |
C6 | C7 | doub | 1.42Å | 1.43Å | Aromatic |
C6 | C11 | sing | 1.41Å | 1.42Å | Aromatic |
C7 | C12 | sing | 1.41Å | 1.43Å | Aromatic |
C8 | C13 | sing | 1.54Å | 1.55Å | |
C9 | C14 | sing | 1.54Å | 1.56Å | |
C11 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
C12 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.54Å | 1.55Å | |
C15 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
C8 | H1 | sing | 1.09Å | 1.10Å | |
C8 | H2 | sing | 1.09Å | 1.10Å | |
C10 | H3 | sing | 1.09Å | 1.10Å | |
C10 | H4 | sing | 1.09Å | 1.10Å | |
C10 | H5 | sing | 1.09Å | 1.10Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | C1 | C4 | 124.7° | 120.5° |
N2 | C1 | N5 | 118.0° | 119.8° |
C1 | N2 | C6 | 115.5° | 119.7° |
C4 | C1 | N5 | 116.9° | 119.8° |
C1 | C4 | N3 | 118.3° | 120.6° |
C1 | C4 | C10 | 122.3° | 119.7° |
C1 | N5 | C8 | 114.9° | 111.0° |
C1 | N5 | C9 | 119.2° | 111.0° |
N2 | C6 | C7 | 120.4° | 119.7° |
N2 | C6 | C11 | 118.3° | 121.0° |
C4 | N3 | C7 | 118.3° | 119.9° |
N3 | C4 | C10 | 119.4° | 119.7° |
N3 | C7 | C6 | 122.5° | 119.7° |
N3 | C7 | C12 | 118.8° | 121.0° |
C4 | C10 | H3 | 109.5° | 109.5° |
C4 | C10 | H4 | 109.5° | 109.5° |
C4 | C10 | H5 | 109.4° | 109.4° |
C8 | N5 | C9 | 114.5° | 104.2° |
N5 | C8 | C13 | 104.3° | 104.6° |
N5 | C8 | H1 | 110.7° | 110.4° |
N5 | C8 | H2 | 110.8° | 110.5° |
N5 | C9 | C14 | 102.7° | 104.6° |
N5 | C9 | H9 | 111.1° | 110.4° |
N5 | C9 | H10 | 111.2° | 110.4° |
C7 | C6 | C11 | 121.3° | 119.3° |
C6 | C7 | C12 | 118.7° | 119.3° |
C6 | C11 | C16 | 119.3° | 119.7° |
C6 | C11 | H11 | 120.4° | 120.1° |
C7 | C12 | C15 | 118.2° | 119.8° |
C7 | C12 | H12 | 120.9° | 120.1° |
C8 | C13 | C14 | 105.8° | 105.1° |
C13 | C8 | H1 | 110.8° | 110.4° |
C13 | C8 | H2 | 110.8° | 110.4° |
C8 | C13 | H6 | 110.4° | 110.3° |
C8 | C13 | H7 | 110.4° | 110.3° |
C9 | C14 | C13 | 110.0° | 105.0° |
C14 | C9 | H9 | 111.1° | 110.4° |
C14 | C9 | H10 | 111.1° | 110.4° |
C9 | C14 | H13 | 109.3° | 110.3° |
C9 | C14 | H14 | 109.3° | 110.3° |
C11 | C16 | C15 | 120.4° | 121.0° |
C16 | C11 | H11 | 120.4° | 120.2° |
C11 | C16 | H15 | 119.8° | 119.5° |
C12 | C15 | C16 | 122.1° | 120.9° |
C12 | C15 | H8 | 119.0° | 119.5° |
C15 | C12 | H12 | 120.9° | 120.1° |
C14 | C13 | H6 | 110.3° | 110.4° |
C14 | C13 | H7 | 110.4° | 110.3° |
C13 | C14 | H13 | 109.3° | 110.3° |
C13 | C14 | H14 | 109.3° | 110.3° |
C16 | C15 | H8 | 119.0° | 119.5° |
C15 | C16 | H15 | 119.8° | 119.5° |
H1 | C8 | H2 | 109.5° | 110.4° |
H3 | C10 | H4 | 109.5° | 109.5° |
H3 | C10 | H5 | 109.5° | 109.4° |
H4 | C10 | H5 | 109.5° | 109.5° |
H6 | C13 | H7 | 109.5° | 110.4° |
H9 | C9 | H10 | 109.4° | 110.4° |
H13 | C14 | H14 | 109.5° | 110.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C1 | C4 | N5 | 173.1° | 180.0° |
N2 | C1 | C4 | N3 | 2.8° | 0.0° |
N2 | C1 | C4 | C10 | 178.6° | 179.9° |
N2 | C1 | N5 | C8 | 5.8° | 60.7° |
N2 | C1 | N5 | C9 | 147.3° | 54.7° |
C1 | N2 | C6 | C7 | 3.8° | 0.0° |
C1 | N2 | C6 | C11 | 178.6° | 180.0° |
C4 | C1 | N2 | C6 | 4.7° | 0.0° |
C1 | C4 | N3 | C10 | 178.6° | 179.9° |
C1 | C4 | N3 | C7 | 0.1° | 0.0° |
C4 | C1 | N5 | C8 | 179.4° | 119.3° |
C4 | C1 | N5 | C9 | 39.1° | 125.3° |
C1 | C4 | C10 | H3 | 178.5° | 84.7° |
C1 | C4 | C10 | H4 | 61.5° | 35.3° |
C1 | C4 | C10 | H5 | 58.5° | 155.3° |
N5 | C1 | N2 | C6 | 177.7° | 180.0° |
N5 | C1 | C4 | N3 | 175.9° | 180.0° |
N5 | C1 | C4 | C10 | 5.6° | 0.1° |
C1 | N5 | C8 | C9 | 143.4° | 119.5° |
C1 | N5 | C8 | C13 | 157.2° | 159.0° |
C1 | N5 | C9 | C14 | 146.8° | 159.0° |
C1 | N5 | C8 | H1 | 83.6° | 40.3° |
C1 | N5 | C8 | H2 | 38.0° | 82.2° |
C1 | N5 | C9 | H9 | 27.9° | 40.2° |
C1 | N5 | C9 | H10 | 94.3° | 82.2° |
N2 | C6 | C7 | N3 | 1.2° | 0.0° |
N2 | C6 | C7 | C11 | 177.6° | 180.0° |
N2 | C6 | C7 | C12 | 179.0° | 180.0° |
N2 | C6 | C11 | C16 | 179.3° | 180.0° |
N2 | C6 | C11 | H11 | 0.7° | 0.0° |
C4 | N3 | C7 | C6 | 0.8° | 0.0° |
C4 | N3 | C7 | C12 | 179.0° | 180.0° |
N3 | C4 | C10 | H3 | 0.0° | 95.2° |
N3 | C4 | C10 | H4 | 120.0° | 144.7° |
N3 | C4 | C10 | H5 | 120.0° | 24.7° |
C7 | N3 | C4 | C10 | 178.5° | 180.0° |
N3 | C7 | C6 | C12 | 179.8° | 180.0° |
N3 | C7 | C6 | C11 | 178.8° | 180.0° |
N3 | C7 | C12 | C15 | 179.6° | 180.0° |
N3 | C7 | C12 | H12 | 0.3° | 0.0° |
C4 | C10 | H3 | H4 | 120.0° | 120.1° |
C4 | C10 | H3 | H5 | 120.0° | 119.9° |
C4 | C10 | H4 | H5 | 120.0° | 120.0° |
N5 | C8 | C13 | H1 | 119.1° | 118.8° |
N5 | C8 | C13 | H2 | 119.2° | 118.8° |
C8 | N5 | C9 | C14 | 5.1° | 39.5° |
N5 | C8 | C13 | C14 | 16.2° | 23.9° |
N5 | C8 | H1 | H2 | 122.4° | 122.5° |
N5 | C8 | C13 | H6 | 103.2° | 95.1° |
N5 | C8 | C13 | H7 | 135.6° | 142.8° |
C8 | N5 | C9 | H9 | 113.8° | 79.3° |
C8 | N5 | C9 | H10 | 124.0° | 158.3° |
C9 | N5 | C8 | C13 | 13.8° | 39.5° |
N5 | C9 | C14 | H9 | 118.9° | 118.8° |
N5 | C9 | C14 | H10 | 118.9° | 118.8° |
N5 | C9 | C14 | C13 | 5.8° | 23.9° |
C9 | N5 | C8 | H1 | 133.0° | 79.3° |
C9 | N5 | C8 | H2 | 105.4° | 158.3° |
N5 | C9 | H9 | H10 | 123.2° | 122.4° |
N5 | C9 | C14 | H13 | 114.2° | 95.0° |
N5 | C9 | C14 | H14 | 125.9° | 142.8° |
C7 | C6 | C11 | C16 | 1.7° | 0.0° |
C6 | C7 | C12 | C15 | 0.5° | 0.0° |
C7 | C6 | C11 | H11 | 178.3° | 180.0° |
C6 | C7 | C12 | H12 | 179.5° | 180.0° |
C11 | C6 | C7 | C12 | 1.4° | 0.0° |
C6 | C11 | C16 | H11 | 180.0° | 180.0° |
C6 | C11 | C16 | C15 | 1.1° | 0.0° |
C6 | C11 | C16 | H15 | 178.9° | 180.0° |
C7 | C12 | C15 | H12 | 180.0° | 180.0° |
C7 | C12 | C15 | C16 | 0.0° | 0.0° |
C7 | C12 | C15 | H8 | 180.0° | 180.0° |
C8 | C13 | C14 | C9 | 14.1° | 0.0° |
C8 | C13 | C14 | H6 | 119.4° | 118.9° |
C8 | C13 | C14 | H7 | 119.4° | 118.9° |
C13 | C8 | H1 | H2 | 122.4° | 122.4° |
C8 | C13 | H6 | H7 | 121.7° | 122.1° |
C8 | C13 | C14 | H13 | 105.9° | 118.9° |
C8 | C13 | C14 | H14 | 134.2° | 118.9° |
C9 | C14 | C13 | H13 | 120.1° | 118.9° |
C9 | C14 | C13 | H14 | 120.1° | 118.9° |
C9 | C14 | C13 | H6 | 105.3° | 118.9° |
C9 | C14 | C13 | H7 | 133.5° | 118.9° |
C14 | C9 | H9 | H10 | 123.1° | 122.4° |
C9 | C14 | H13 | H14 | 119.8° | 122.2° |
C11 | C16 | C15 | C12 | 0.3° | 0.0° |
C11 | C16 | C15 | H15 | 180.0° | 180.0° |
C11 | C16 | C15 | H8 | 179.7° | 180.0° |
C12 | C15 | C16 | H8 | 180.0° | 179.9° |
C12 | C15 | C16 | H15 | 179.7° | 180.0° |
C14 | C13 | C8 | H1 | 135.3° | 94.9° |
C14 | C13 | C8 | H2 | 103.0° | 142.7° |
C14 | C13 | H6 | H7 | 121.7° | 122.2° |
C13 | C14 | C9 | H9 | 124.7° | 95.0° |
C13 | C14 | C9 | H10 | 113.1° | 142.6° |
C13 | C14 | H13 | H14 | 119.7° | 122.2° |
C15 | C16 | C11 | H11 | 178.9° | 180.0° |
C16 | C15 | C12 | H12 | 180.0° | 179.9° |
H1 | C8 | C13 | H6 | 15.9° | 146.2° |
H1 | C8 | C13 | H7 | 105.2° | 24.0° |
H2 | C8 | C13 | H6 | 137.6° | 23.8° |
H2 | C8 | C13 | H7 | 16.4° | 98.4° |
H3 | C10 | H4 | H5 | 120.0° | 119.9° |
H6 | C13 | C14 | H13 | 134.6° | 0.0° |
H6 | C13 | C14 | H14 | 14.8° | 122.2° |
H7 | C13 | C14 | H13 | 13.5° | 122.2° |
H7 | C13 | C14 | H14 | 106.4° | 0.0° |
H8 | C15 | C12 | H12 | 0.0° | 0.0° |
H8 | C15 | C16 | H15 | 0.3° | 0.0° |
H9 | C9 | C14 | H13 | 4.7° | 146.2° |
H9 | C9 | C14 | H14 | 115.2° | 24.0° |
H10 | C9 | C14 | H13 | 126.8° | 23.8° |
H10 | C9 | C14 | H14 | 7.0° | 98.5° |
H11 | C11 | C16 | H15 | 1.1° | 0.0° |