K1G
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C1 | sing | 1.53Å | 1.52Å | |
C1 | C | sing | 1.53Å | 1.56Å | |
C1 | N | sing | 1.47Å | 1.55Å | |
N1 | C5 | doub | 1.32Å | 1.38Å | Aromatic |
N1 | C4 | sing | 1.33Å | 1.40Å | Aromatic |
C5 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
N2 | C6 | doub | 1.33Å | 1.39Å | Aromatic |
N | C4 | sing | 1.38Å | 1.48Å | |
N | C3 | sing | 1.47Å | 1.47Å | |
C4 | C9 | doub | 1.41Å | 1.44Å | Aromatic |
C6 | C9 | sing | 1.41Å | 1.44Å | Aromatic |
C6 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
C9 | C8 | sing | 1.41Å | 1.46Å | Aromatic |
N3 | C7 | sing | 1.47Å | 1.47Å | |
N3 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
C8 | N4 | doub | 1.30Å | 1.34Å | Aromatic |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C7 | H2 | sing | 1.09Å | 1.10Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C8 | H5 | sing | 1.08Å | 1.08Å | |
C | H6 | sing | 1.09Å | 1.10Å | |
C | H7 | sing | 1.09Å | 1.10Å | |
C | H8 | sing | 1.09Å | 1.10Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
C2 | H10 | sing | 1.09Å | 1.10Å | |
C2 | H11 | sing | 1.09Å | 1.10Å | |
C2 | H12 | sing | 1.09Å | 1.10Å | |
C3 | H13 | sing | 1.09Å | 1.10Å | |
C3 | H14 | sing | 1.09Å | 1.10Å | |
C3 | H15 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C | 109.4° | 109.5° |
C2 | C1 | N | 111.5° | 109.5° |
C2 | C1 | H9 | 107.6° | 109.5° |
C1 | C2 | H10 | 109.5° | 109.5° |
C1 | C2 | H11 | 109.5° | 109.5° |
C1 | C2 | H12 | 109.4° | 109.5° |
C | C1 | N | 113.4° | 109.5° |
C1 | C | H6 | 109.5° | 109.4° |
C1 | C | H7 | 109.5° | 109.5° |
C1 | C | H8 | 109.5° | 109.4° |
C | C1 | H9 | 107.2° | 109.5° |
C1 | N | C4 | 119.5° | 111.0° |
C1 | N | C3 | 119.7° | 111.0° |
N | C1 | H9 | 107.3° | 109.5° |
C5 | N1 | C4 | 119.3° | 121.2° |
N1 | C5 | N2 | 128.0° | 122.6° |
N1 | C5 | H1 | 116.0° | 118.7° |
N1 | C4 | N | 118.8° | 120.8° |
N1 | C4 | C9 | 118.1° | 118.4° |
C5 | N2 | C6 | 112.0° | 120.7° |
N2 | C5 | H1 | 116.0° | 118.7° |
N2 | C6 | C9 | 127.0° | 118.9° |
N2 | C6 | N3 | 126.8° | 134.6° |
C4 | N | C3 | 120.1° | 111.0° |
N | C4 | C9 | 123.0° | 120.8° |
N | C3 | H13 | 109.5° | 109.4° |
N | C3 | H14 | 109.4° | 109.5° |
N | C3 | H15 | 109.5° | 109.4° |
C4 | C9 | C6 | 115.5° | 118.3° |
C4 | C9 | C8 | 140.5° | 134.7° |
C9 | C6 | N3 | 106.2° | 106.6° |
C6 | C9 | C8 | 104.0° | 107.1° |
C6 | N3 | C7 | 124.9° | 125.9° |
C6 | N3 | N4 | 112.2° | 108.2° |
C9 | C8 | N4 | 110.2° | 108.5° |
C9 | C8 | H5 | 124.9° | 125.8° |
C7 | N3 | N4 | 122.9° | 125.9° |
N3 | C7 | H2 | 109.5° | 109.4° |
N3 | C7 | H3 | 109.4° | 109.5° |
N3 | C7 | H4 | 109.5° | 109.5° |
N3 | N4 | C8 | 107.5° | 109.7° |
N4 | C8 | H5 | 124.9° | 125.7° |
H2 | C7 | H3 | 109.5° | 109.5° |
H2 | C7 | H4 | 109.5° | 109.5° |
H3 | C7 | H4 | 109.5° | 109.5° |
H6 | C | H7 | 109.5° | 109.5° |
H6 | C | H8 | 109.4° | 109.5° |
H7 | C | H8 | 109.5° | 109.5° |
H10 | C2 | H11 | 109.5° | 109.5° |
H10 | C2 | H12 | 109.5° | 109.4° |
H11 | C2 | H12 | 109.5° | 109.4° |
H13 | C3 | H14 | 109.4° | 109.5° |
H13 | C3 | H15 | 109.5° | 109.4° |
H14 | C3 | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C | N | 125.2° | 120.0° |
C2 | C1 | C | H9 | 116.4° | 120.0° |
C2 | C1 | N | H9 | 117.7° | 120.0° |
C2 | C1 | N | C4 | 100.6° | 170.0° |
C2 | C1 | N | C3 | 88.6° | 66.1° |
C2 | C1 | C | H6 | 180.0° | 60.0° |
C2 | C1 | C | H7 | 60.0° | 60.0° |
C2 | C1 | C | H8 | 60.0° | 180.0° |
C1 | C2 | H10 | H11 | 120.0° | 120.1° |
C1 | C2 | H10 | H12 | 120.0° | 119.9° |
C1 | C2 | H11 | H12 | 119.9° | 120.0° |
C | C1 | N | H9 | 118.3° | 120.0° |
C | C1 | N | C4 | 135.3° | 70.0° |
C | C1 | N | C3 | 35.5° | 54.0° |
C1 | C | H6 | H7 | 120.0° | 120.0° |
C1 | C | H6 | H8 | 120.0° | 119.9° |
C1 | C | H7 | H8 | 120.0° | 120.0° |
C | C1 | C2 | H10 | 180.0° | 59.9° |
C | C1 | C2 | H11 | 60.0° | 180.0° |
C | C1 | C2 | H12 | 60.0° | 60.0° |
C1 | N | C4 | N1 | 4.4° | 0.0° |
C1 | N | C4 | C3 | 170.7° | 123.9° |
C1 | N | C4 | C9 | 177.4° | 180.0° |
N | C1 | C | H6 | 54.8° | 60.0° |
N | C1 | C | H7 | 65.2° | 180.0° |
N | C1 | C | H8 | 174.8° | 60.0° |
N | C1 | C2 | H10 | 53.7° | 60.1° |
N | C1 | C2 | H11 | 173.7° | 60.0° |
N | C1 | C2 | H12 | 66.3° | 180.0° |
C1 | N | C3 | H13 | 180.0° | 176.1° |
C1 | N | C3 | H14 | 60.0° | 56.0° |
C1 | N | C3 | H15 | 60.0° | 64.0° |
N1 | C5 | N2 | H1 | 180.0° | 180.0° |
N1 | C5 | N2 | C6 | 0.0° | 0.0° |
C5 | N1 | C4 | N | 177.9° | 179.9° |
C5 | N1 | C4 | C9 | 0.4° | 0.0° |
C4 | N1 | C5 | N2 | 0.0° | 0.0° |
N1 | C4 | N | C9 | 178.2° | 180.0° |
N1 | C4 | N | C3 | 175.1° | 124.0° |
N1 | C4 | C9 | C6 | 0.7° | 0.0° |
N1 | C4 | C9 | C8 | 178.9° | 180.0° |
C4 | N1 | C5 | H1 | 180.0° | 180.0° |
C5 | N2 | C6 | C9 | 0.4° | 0.1° |
C5 | N2 | C6 | N3 | 178.6° | 180.0° |
N2 | C6 | C9 | C4 | 0.8° | 0.1° |
N2 | C6 | C9 | N3 | 179.2° | 179.9° |
N2 | C6 | C9 | C8 | 179.6° | 180.0° |
N2 | C6 | N3 | C7 | 0.8° | 0.1° |
N2 | C6 | N3 | N4 | 179.7° | 180.0° |
C6 | N2 | C5 | H1 | 180.0° | 180.0° |
N | C4 | C9 | C6 | 177.5° | 180.0° |
N | C4 | C9 | C8 | 0.6° | 0.0° |
C4 | N | C1 | H9 | 17.0° | 50.0° |
C4 | N | C3 | H13 | 9.3° | 60.0° |
C4 | N | C3 | H14 | 129.3° | 180.0° |
C4 | N | C3 | H15 | 110.7° | 60.0° |
C3 | N | C4 | C9 | 6.7° | 56.0° |
C3 | N | C1 | H9 | 153.7° | 174.0° |
N | C3 | H13 | H14 | 120.0° | 120.0° |
N | C3 | H13 | H15 | 120.0° | 119.9° |
N | C3 | H14 | H15 | 120.0° | 120.0° |
C4 | C9 | C6 | C8 | 178.8° | 180.0° |
C4 | C9 | C6 | N3 | 178.4° | 180.0° |
C4 | C9 | C8 | N4 | 178.2° | 179.9° |
C4 | C9 | C8 | H5 | 1.8° | 0.0° |
C9 | C6 | N3 | C7 | 178.4° | 180.0° |
C9 | C6 | N3 | N4 | 0.5° | 0.0° |
C6 | C9 | C8 | N4 | 0.1° | 0.0° |
C6 | C9 | C8 | H5 | 179.9° | 180.0° |
N3 | C6 | C9 | C8 | 0.4° | 0.0° |
C6 | N3 | C7 | N4 | 178.8° | 179.9° |
C6 | N3 | N4 | C8 | 0.5° | 0.1° |
C6 | N3 | C7 | H2 | 178.8° | 90.0° |
C6 | N3 | C7 | H3 | 61.2° | 30.0° |
C6 | N3 | C7 | H4 | 58.8° | 150.0° |
C9 | C8 | N4 | N3 | 0.2° | 0.0° |
C9 | C8 | N4 | H5 | 180.0° | 180.0° |
C7 | N3 | N4 | C8 | 178.4° | 180.0° |
N3 | C7 | H2 | H3 | 120.0° | 120.0° |
N3 | C7 | H2 | H4 | 120.0° | 120.0° |
N3 | C7 | H3 | H4 | 120.0° | 120.0° |
N4 | N3 | C7 | H2 | 0.0° | 90.1° |
N4 | N3 | C7 | H3 | 120.0° | 150.0° |
N4 | N3 | C7 | H4 | 120.0° | 29.9° |
N3 | N4 | C8 | H5 | 179.8° | 180.0° |
H2 | C7 | H3 | H4 | 120.0° | 120.0° |
H6 | C | H7 | H8 | 119.9° | 120.1° |
H6 | C | C1 | H9 | 63.5° | 180.0° |
H7 | C | C1 | H9 | 176.5° | 60.0° |
H8 | C | C1 | H9 | 56.5° | 60.0° |
H9 | C1 | C2 | H10 | 63.8° | 179.9° |
H9 | C1 | C2 | H11 | 56.2° | 60.0° |
H9 | C1 | C2 | H12 | 176.2° | 60.0° |
H10 | C2 | H11 | H12 | 120.0° | 119.9° |
H13 | C3 | H14 | H15 | 120.0° | 120.0° |