KHW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C5 | sing | 1.51Å | 1.51Å | |
C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | N5 | sing | 1.47Å | 1.47Å | |
C1 | C | sing | 1.53Å | 1.52Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
N5 | C4 | sing | 1.35Å | 1.33Å | Aromatic |
N5 | N4 | sing | 1.29Å | 1.35Å | Aromatic |
N1 | N | sing | 1.45Å | 1.42Å | |
C3 | C2 | sing | 1.53Å | 1.53Å | |
C3 | C4 | sing | 1.51Å | 1.51Å | |
C3 | N | sing | 1.47Å | 1.48Å | |
C4 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
N4 | N3 | doub | 1.29Å | 1.30Å | Aromatic |
N2 | N3 | sing | 1.29Å | 1.36Å | Aromatic |
N1 | H1 | sing | 1.01Å | 1.00Å | |
N1 | H2 | sing | 1.01Å | 1.00Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H6 | sing | 1.09Å | 1.10Å | |
C5 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H8 | sing | 1.08Å | 1.08Å | |
N | H9 | sing | 1.01Å | 1.00Å | |
C | H10 | sing | 1.09Å | 1.10Å | |
C | H11 | sing | 1.09Å | 1.10Å | |
C | H12 | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C1 | H14 | sing | 1.09Å | 1.10Å | |
C10 | H15 | sing | 1.08Å | 1.08Å | |
C11 | H16 | sing | 1.08Å | 1.08Å | |
C8 | H17 | sing | 1.08Å | 1.08Å | |
C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | C10 | C9 | 120.2° | 120.1° |
C10 | C11 | C6 | 120.8° | 120.0° |
C11 | C10 | H15 | 119.9° | 119.9° |
C10 | C11 | H16 | 119.6° | 120.1° |
C10 | C9 | C8 | 119.7° | 119.9° |
C9 | C10 | H15 | 119.9° | 120.0° |
C10 | C9 | H18 | 120.2° | 120.1° |
C11 | C6 | C5 | 120.3° | 120.0° |
C11 | C6 | C7 | 118.3° | 120.0° |
C6 | C11 | H16 | 119.6° | 119.9° |
C9 | C8 | C7 | 120.2° | 120.0° |
C9 | C8 | H17 | 119.9° | 119.9° |
C8 | C9 | H18 | 120.2° | 120.0° |
C5 | C6 | C7 | 121.3° | 120.0° |
C6 | C5 | N5 | 113.6° | 109.5° |
C6 | C5 | H6 | 108.5° | 109.5° |
C6 | C5 | H7 | 108.4° | 109.5° |
C6 | C7 | C8 | 120.8° | 120.0° |
C6 | C7 | H8 | 119.6° | 120.0° |
C8 | C7 | H8 | 119.6° | 120.0° |
C7 | C8 | H17 | 119.9° | 120.0° |
C5 | N5 | C4 | 132.0° | 126.4° |
C5 | N5 | N4 | 118.9° | 126.4° |
N5 | C5 | H6 | 108.4° | 109.5° |
N5 | C5 | H7 | 108.4° | 109.5° |
C | C1 | C2 | 113.0° | 109.4° |
C1 | C | H10 | 109.5° | 109.5° |
C1 | C | H11 | 109.5° | 109.5° |
C1 | C | H12 | 109.5° | 109.5° |
C | C1 | H13 | 108.6° | 109.4° |
C | C1 | H14 | 108.6° | 109.5° |
C1 | C2 | C3 | 114.4° | 109.4° |
C1 | C2 | H3 | 108.2° | 109.5° |
C1 | C2 | H4 | 108.2° | 109.5° |
C2 | C1 | H13 | 108.6° | 109.5° |
C2 | C1 | H14 | 108.6° | 109.5° |
C4 | N5 | N4 | 109.1° | 107.2° |
N5 | C4 | C3 | 128.7° | 126.6° |
N5 | C4 | N2 | 108.8° | 106.6° |
N5 | N4 | N3 | 105.3° | 108.8° |
N1 | N | C3 | 110.8° | 111.0° |
N | N1 | H1 | 109.5° | 111.0° |
N | N1 | H2 | 109.5° | 111.0° |
N1 | N | H9 | 109.1° | 111.0° |
C2 | C3 | C4 | 109.7° | 109.5° |
C2 | C3 | N | 111.3° | 109.5° |
C3 | C2 | H3 | 108.2° | 109.4° |
C3 | C2 | H4 | 108.2° | 109.5° |
C2 | C3 | H5 | 108.6° | 109.5° |
C4 | C3 | N | 109.1° | 109.4° |
C3 | C4 | N2 | 122.6° | 126.7° |
C4 | C3 | H5 | 108.9° | 109.5° |
N | C3 | H5 | 109.3° | 109.5° |
C3 | N | H9 | 109.2° | 111.0° |
C4 | N2 | N3 | 105.2° | 108.1° |
N4 | N3 | N2 | 111.7° | 109.4° |
H1 | N1 | H2 | 109.5° | 110.9° |
H3 | C2 | H4 | 109.5° | 109.5° |
H6 | C5 | H7 | 109.4° | 109.4° |
H10 | C | H11 | 109.4° | 109.5° |
H10 | C | H12 | 109.5° | 109.5° |
H11 | C | H12 | 109.5° | 109.5° |
H13 | C1 | H14 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | C10 | C9 | H15 | 180.0° | 180.0° |
C10 | C11 | C6 | H16 | 180.0° | 179.9° |
C11 | C10 | C9 | C8 | 0.6° | 0.3° |
C10 | C11 | C6 | C5 | 178.7° | 180.0° |
C10 | C11 | C6 | C7 | 0.4° | 0.2° |
C11 | C10 | C9 | H18 | 179.4° | 180.0° |
C9 | C10 | C11 | C6 | 0.2° | 0.1° |
C10 | C9 | C8 | H18 | 180.0° | 179.7° |
C10 | C9 | C8 | C7 | 0.3° | 0.3° |
C9 | C10 | C11 | H16 | 179.8° | 180.0° |
C10 | C9 | C8 | H17 | 179.8° | 179.7° |
C11 | C6 | C5 | C7 | 179.1° | 179.8° |
C11 | C6 | C7 | C8 | 0.7° | 0.2° |
C11 | C6 | C5 | N5 | 157.6° | 90.2° |
C11 | C6 | C5 | H6 | 37.0° | 29.8° |
C11 | C6 | C5 | H7 | 81.8° | 149.7° |
C11 | C6 | C7 | H8 | 179.3° | 179.7° |
C6 | C11 | C10 | H15 | 179.7° | 179.9° |
C9 | C8 | C7 | C6 | 0.4° | 0.0° |
C9 | C8 | C7 | H17 | 180.0° | 180.0° |
C9 | C8 | C7 | H8 | 179.6° | 180.0° |
C8 | C9 | C10 | H15 | 179.4° | 179.7° |
C5 | C6 | C7 | C8 | 178.4° | 180.0° |
C6 | C5 | N5 | H6 | 120.6° | 120.0° |
C6 | C5 | N5 | H7 | 120.6° | 120.0° |
C6 | C5 | N5 | C4 | 129.6° | 90.0° |
C6 | C5 | N5 | N4 | 49.1° | 89.8° |
C6 | C5 | H6 | H7 | 118.1° | 120.0° |
C5 | C6 | C7 | H8 | 1.6° | 0.1° |
C5 | C6 | C11 | H16 | 1.3° | 0.1° |
C6 | C7 | C8 | H8 | 180.0° | 180.0° |
C7 | C6 | C5 | N5 | 21.5° | 90.0° |
C7 | C6 | C5 | H6 | 142.1° | 150.0° |
C7 | C6 | C5 | H7 | 99.1° | 30.0° |
C7 | C6 | C11 | H16 | 179.6° | 179.7° |
C6 | C7 | C8 | H17 | 179.6° | 180.0° |
C7 | C8 | C9 | H18 | 179.7° | 180.0° |
C5 | N5 | C4 | N4 | 178.8° | 179.8° |
C5 | N5 | C4 | C3 | 2.9° | 0.1° |
C5 | N5 | C4 | N2 | 177.9° | 179.8° |
C5 | N5 | N4 | N3 | 178.1° | 179.8° |
N5 | C5 | H6 | H7 | 118.1° | 120.0° |
C | C1 | C2 | H13 | 120.5° | 119.9° |
C | C1 | C2 | H14 | 120.5° | 120.0° |
C | C1 | C2 | C3 | 178.9° | 180.0° |
C | C1 | C2 | H3 | 60.3° | 60.1° |
C | C1 | C2 | H4 | 58.2° | 60.0° |
C1 | C | H10 | H11 | 120.0° | 120.0° |
C1 | C | H10 | H12 | 120.0° | 120.0° |
C1 | C | H11 | H12 | 120.0° | 120.0° |
C | C1 | H13 | H14 | 118.4° | 120.0° |
C1 | C2 | C3 | H3 | 120.7° | 120.0° |
C1 | C2 | C3 | H4 | 120.7° | 120.0° |
C1 | C2 | C3 | C4 | 61.2° | 175.0° |
C1 | C2 | C3 | N | 177.9° | 65.0° |
C1 | C2 | H3 | H4 | 117.8° | 120.1° |
C1 | C2 | C3 | H5 | 57.6° | 55.0° |
C2 | C1 | C | H10 | 180.0° | 60.0° |
C2 | C1 | C | H11 | 60.0° | 180.0° |
C2 | C1 | C | H12 | 60.0° | 60.0° |
C2 | C1 | H13 | H14 | 118.4° | 120.1° |
N5 | C4 | C3 | C2 | 114.4° | 104.7° |
N5 | C4 | C3 | N2 | 179.1° | 179.6° |
N5 | C4 | C3 | N | 123.5° | 135.3° |
C4 | N5 | N4 | N3 | 0.9° | 0.4° |
N5 | C4 | N2 | N3 | 0.5° | 0.3° |
N5 | C4 | C3 | H5 | 4.3° | 15.3° |
C4 | N5 | C5 | H6 | 109.8° | 30.1° |
C4 | N5 | C5 | H7 | 9.0° | 150.0° |
N4 | N5 | C4 | C3 | 178.3° | 179.9° |
N4 | N5 | C4 | N2 | 0.9° | 0.4° |
N5 | N4 | N3 | N2 | 0.6° | 0.3° |
N4 | N5 | C5 | H6 | 71.5° | 150.2° |
N4 | N5 | C5 | H7 | 169.7° | 30.2° |
N1 | N | C3 | C2 | 154.1° | 60.0° |
N1 | N | C3 | C4 | 84.7° | 60.0° |
N1 | N | C3 | H9 | 120.2° | 124.0° |
N | N1 | H1 | H2 | 120.0° | 123.9° |
N1 | N | C3 | H5 | 34.2° | 180.0° |
C2 | C3 | C4 | N | 122.2° | 120.0° |
C2 | C3 | C4 | H5 | 118.6° | 120.0° |
C2 | C3 | N | H5 | 119.9° | 120.0° |
C2 | C3 | C4 | N2 | 66.6° | 74.9° |
C3 | C2 | H3 | H4 | 117.8° | 120.0° |
C2 | C3 | N | H9 | 85.7° | 64.0° |
C3 | C2 | C1 | H13 | 58.4° | 60.1° |
C3 | C2 | C1 | H14 | 60.6° | 60.0° |
C4 | C3 | N | H5 | 118.9° | 120.0° |
C3 | C4 | N2 | N3 | 178.7° | 180.0° |
C4 | C3 | C2 | H3 | 178.0° | 55.0° |
C4 | C3 | C2 | H4 | 59.4° | 64.9° |
C4 | C3 | N | H9 | 35.5° | 176.1° |
N | C3 | C4 | N2 | 55.6° | 45.0° |
C3 | N | N1 | H1 | 180.0° | 179.9° |
C3 | N | N1 | H2 | 60.0° | 56.1° |
N | C3 | C2 | H3 | 57.2° | 175.0° |
N | C3 | C2 | H4 | 61.4° | 55.0° |
C4 | N2 | N3 | N4 | 0.1° | 0.0° |
N2 | C4 | C3 | H5 | 174.8° | 165.0° |
H1 | N1 | N | H9 | 59.8° | 56.0° |
H2 | N1 | N | H9 | 60.2° | 67.8° |
H3 | C2 | C3 | H5 | 63.1° | 65.0° |
H3 | C2 | C1 | H13 | 179.1° | 180.0° |
H3 | C2 | C1 | H14 | 60.2° | 59.9° |
H4 | C2 | C3 | H5 | 178.3° | 175.0° |
H4 | C2 | C1 | H13 | 62.3° | 59.9° |
H4 | C2 | C1 | H14 | 178.7° | 180.0° |
H5 | C3 | N | H9 | 154.4° | 56.1° |
H8 | C7 | C8 | H17 | 0.4° | 0.0° |
H10 | C | H11 | H12 | 120.0° | 120.0° |
H10 | C | C1 | H13 | 59.5° | 60.0° |
H10 | C | C1 | H14 | 59.5° | 180.0° |
H11 | C | C1 | H13 | 60.5° | 60.0° |
H11 | C | C1 | H14 | 179.5° | 59.9° |
H12 | C | C1 | H13 | 179.5° | 180.0° |
H12 | C | C1 | H14 | 60.5° | 60.0° |
H15 | C10 | C11 | H16 | 0.2° | 0.0° |
H15 | C10 | C9 | H18 | 0.6° | 0.0° |
H17 | C8 | C9 | H18 | 0.3° | 0.0° |