ACI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.51Å | |
C1 | C7 | sing | 1.50Å | 1.41Å | |
C1 | N1 | sing | 1.47Å | 1.45Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.50Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | C5 | sing | 1.50Å | 1.40Å | |
C4 | O4 | sing | 1.43Å | 1.44Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.51Å | 1.50Å | |
C5 | C7 | doub | 1.29Å | 1.41Å | |
C6 | O6 | sing | 1.43Å | 1.43Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
N1 | HN11 | sing | 1.01Å | 1.00Å | |
N1 | HN12 | sing | 1.01Å | 1.00Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C7 | 112.4° | 110.2° |
C2 | C1 | N1 | 107.6° | 109.4° |
C2 | C1 | H1 | 108.4° | 109.4° |
C1 | C2 | C3 | 108.4° | 108.4° |
C1 | C2 | O2 | 110.3° | 109.6° |
C1 | C2 | H2 | 108.5° | 109.6° |
C7 | C1 | N1 | 109.2° | 109.3° |
C7 | C1 | H1 | 109.8° | 109.4° |
C1 | C7 | C5 | 122.1° | 124.1° |
C1 | C7 | H7 | 118.9° | 118.0° |
N1 | C1 | H1 | 109.2° | 109.2° |
C1 | N1 | HN11 | 109.5° | 111.0° |
C1 | N1 | HN12 | 109.5° | 111.0° |
C3 | C2 | O2 | 111.2° | 109.6° |
C3 | C2 | H2 | 108.6° | 109.7° |
C2 | C3 | C4 | 108.5° | 108.4° |
C2 | C3 | O3 | 112.8° | 109.6° |
C2 | C3 | H3 | 108.3° | 109.6° |
O2 | C2 | H2 | 109.7° | 109.8° |
C2 | O2 | HO2 | 109.5° | 114.0° |
C4 | C3 | O3 | 109.6° | 109.7° |
C4 | C3 | H3 | 108.2° | 109.7° |
C3 | C4 | C5 | 112.0° | 110.2° |
C3 | C4 | O4 | 113.4° | 109.3° |
C3 | C4 | H4 | 105.7° | 109.4° |
O3 | C3 | H3 | 109.3° | 109.9° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C5 | C4 | O4 | 111.6° | 109.4° |
C5 | C4 | H4 | 107.1° | 109.3° |
C4 | C5 | C6 | 116.3° | 117.9° |
C4 | C5 | C7 | 122.5° | 124.1° |
O4 | C4 | H4 | 106.6° | 109.2° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C6 | C5 | C7 | 110.3° | 118.0° |
C5 | C6 | O6 | 114.6° | 109.4° |
C5 | C6 | H61 | 108.2° | 109.5° |
C5 | C6 | H62 | 108.2° | 109.5° |
C5 | C7 | H7 | 118.9° | 117.9° |
O6 | C6 | H61 | 108.2° | 109.4° |
O6 | C6 | H62 | 108.2° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
H61 | C6 | H62 | 109.5° | 109.5° |
HN11 | N1 | HN12 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C7 | N1 | 119.4° | 120.2° |
C2 | C1 | C7 | H1 | 120.8° | 120.3° |
C2 | C1 | N1 | H1 | 117.5° | 119.7° |
C1 | C2 | C3 | O2 | 121.4° | 119.7° |
C1 | C2 | C3 | H2 | 117.7° | 119.7° |
C1 | C2 | O2 | H2 | 119.5° | 120.5° |
C1 | C2 | C3 | C4 | 65.4° | 67.4° |
C1 | C2 | C3 | O3 | 173.0° | 172.9° |
C1 | C2 | C3 | H3 | 51.8° | 52.2° |
C2 | C1 | C7 | C5 | 20.9° | 17.1° |
C2 | C1 | C7 | H7 | 159.1° | 162.8° |
C2 | C1 | N1 | HN11 | 180.0° | 180.0° |
C2 | C1 | N1 | HN12 | 60.0° | 56.1° |
C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
C7 | C1 | N1 | H1 | 120.2° | 119.6° |
C7 | C1 | C2 | C3 | 50.0° | 49.4° |
C7 | C1 | C2 | O2 | 172.0° | 169.1° |
C7 | C1 | C2 | H2 | 67.8° | 70.3° |
C1 | C7 | C5 | C4 | 6.6° | 0.4° |
C1 | C7 | C5 | C6 | 149.2° | 179.6° |
C1 | C7 | C5 | H7 | 180.0° | 179.9° |
C7 | C1 | N1 | HN11 | 57.7° | 59.3° |
C7 | C1 | N1 | HN12 | 177.7° | 176.8° |
N1 | C1 | C2 | C3 | 70.3° | 70.8° |
N1 | C1 | C2 | O2 | 51.7° | 48.9° |
N1 | C1 | C2 | H2 | 171.9° | 169.5° |
N1 | C1 | C7 | C5 | 98.6° | 103.1° |
N1 | C1 | C7 | H7 | 81.5° | 77.0° |
C1 | N1 | HN11 | HN12 | 120.0° | 123.9° |
H1 | C1 | C2 | C3 | 171.6° | 169.7° |
H1 | C1 | C2 | O2 | 66.4° | 70.7° |
H1 | C1 | C2 | H2 | 53.9° | 50.0° |
H1 | C1 | C7 | C5 | 141.7° | 137.4° |
H1 | C1 | C7 | H7 | 38.3° | 42.5° |
H1 | C1 | N1 | HN11 | 62.5° | 60.3° |
H1 | C1 | N1 | HN12 | 57.5° | 63.6° |
C3 | C2 | O2 | H2 | 120.2° | 120.6° |
C2 | C3 | C4 | O3 | 123.6° | 119.6° |
C2 | C3 | C4 | H3 | 117.3° | 119.6° |
C2 | C3 | O3 | H3 | 120.6° | 120.5° |
C2 | C3 | C4 | C5 | 50.7° | 49.4° |
C2 | C3 | C4 | O4 | 178.0° | 169.7° |
C2 | C3 | C4 | H4 | 65.6° | 70.8° |
C3 | C2 | O2 | HO2 | 59.6° | 178.9° |
C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
O2 | C2 | C3 | C4 | 173.2° | 172.9° |
O2 | C2 | C3 | O3 | 51.5° | 53.2° |
O2 | C2 | C3 | H3 | 69.6° | 67.4° |
H2 | C2 | C3 | C4 | 52.3° | 52.2° |
H2 | C2 | C3 | O3 | 69.3° | 67.5° |
H2 | C2 | C3 | H3 | 169.5° | 171.9° |
H2 | C2 | O2 | HO2 | 60.6° | 60.5° |
C4 | C3 | O3 | H3 | 118.4° | 120.6° |
C3 | C4 | C5 | O4 | 128.2° | 120.2° |
C3 | C4 | C5 | H4 | 115.4° | 120.2° |
C3 | C4 | O4 | H4 | 115.9° | 119.7° |
C3 | C4 | C5 | C6 | 162.1° | 162.9° |
C3 | C4 | C5 | C7 | 21.6° | 17.1° |
C4 | C3 | O3 | HO3 | 59.0° | 61.1° |
C3 | C4 | O4 | HO4 | 180.0° | 179.9° |
O3 | C3 | C4 | C5 | 174.3° | 169.1° |
O3 | C3 | C4 | O4 | 58.4° | 70.7° |
O3 | C3 | C4 | H4 | 58.0° | 48.8° |
H3 | C3 | C4 | C5 | 66.6° | 70.2° |
H3 | C3 | C4 | O4 | 60.7° | 50.0° |
H3 | C3 | C4 | H4 | 177.1° | 169.6° |
H3 | C3 | O3 | HO3 | 59.4° | 59.5° |
C5 | C4 | O4 | H4 | 116.6° | 119.6° |
C4 | C5 | C6 | C7 | 145.2° | 180.0° |
C4 | C5 | C6 | O6 | 74.3° | 180.0° |
C4 | C5 | C6 | H61 | 165.0° | 60.0° |
C4 | C5 | C6 | H62 | 46.5° | 60.0° |
C4 | C5 | C7 | H7 | 173.4° | 179.5° |
C5 | C4 | O4 | HO4 | 52.5° | 59.3° |
O4 | C4 | C5 | C6 | 69.6° | 42.7° |
O4 | C4 | C5 | C7 | 149.8° | 137.3° |
H4 | C4 | C5 | C6 | 46.7° | 76.9° |
H4 | C4 | C5 | C7 | 93.9° | 103.1° |
H4 | C4 | O4 | HO4 | 64.1° | 60.3° |
C5 | C6 | O6 | H61 | 120.8° | 120.0° |
C5 | C6 | O6 | H62 | 120.8° | 120.0° |
C5 | C6 | H61 | H62 | 117.7° | 120.1° |
C6 | C5 | C7 | H7 | 30.8° | 0.5° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
C7 | C5 | C6 | O6 | 70.9° | 0.0° |
C7 | C5 | C6 | H61 | 49.8° | 120.0° |
C7 | C5 | C6 | H62 | 168.3° | 120.0° |
O6 | C6 | H61 | H62 | 117.7° | 120.0° |
H61 | C6 | O6 | HO6 | 59.2° | 60.1° |
H62 | C6 | O6 | HO6 | 59.3° | 60.0° |