HTP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.52Å | |
C1 | C7 | sing | 1.39Å | 1.36Å | Aromatic |
C1 | N1 | doub | 1.32Å | 1.43Å | Aromatic |
C2 | C3 | sing | 1.54Å | 1.55Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C2 | H2 | sing | 1.09Å | 1.12Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C3 | O3 | sing | 1.43Å | 1.40Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.55Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C5 | N1 | sing | 1.47Å | 1.43Å | |
C5 | H5 | sing | 1.09Å | 1.12Å | |
C6 | O6 | sing | 1.43Å | 1.43Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C7 | N18 | doub | 1.32Å | 1.34Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.10Å | |
N17 | N18 | sing | 1.29Å | 1.39Å | Aromatic |
N17 | N1 | sing | 1.28Å | 1.39Å | Aromatic |
N17 | HN7 | sing | 0.97Å | 1.02Å | |
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 | 131.7° | 128.2° |
C2 | C1 | N1 | 121.2° | 125.4° |
C1 | C2 | C3 | 108.2° | 108.2° |
C1 | C2 | O2 | 114.1° | 109.8° |
C1 | C2 | H2 | 108.2° | 109.8° |
C7 | C1 | N1 | 107.1° | 106.4° |
C1 | C7 | N18 | 109.3° | 105.6° |
C1 | C7 | H7 | 125.9° | 127.1° |
C1 | N1 | C5 | 126.4° | 124.3° |
C1 | N1 | N17 | 107.2° | 108.3° |
C3 | C2 | O2 | 112.6° | 109.7° |
C3 | C2 | H2 | 110.0° | 109.7° |
C2 | C3 | C4 | 109.8° | 108.9° |
C2 | C3 | O3 | 108.2° | 109.6° |
C2 | C3 | H3 | 110.1° | 109.6° |
O2 | C2 | H2 | 103.5° | 109.7° |
C2 | O2 | HO2 | 114.1° | 106.8° |
C4 | C3 | O3 | 109.3° | 109.6° |
C4 | C3 | H3 | 108.9° | 109.6° |
C3 | C4 | C5 | 109.2° | 109.5° |
C3 | C4 | O4 | 114.1° | 109.5° |
C3 | C4 | H4 | 106.7° | 109.4° |
O3 | C3 | H3 | 110.5° | 109.5° |
C3 | O3 | HO3 | 108.2° | 106.9° |
C5 | C4 | O4 | 110.1° | 109.5° |
C5 | C4 | H4 | 111.0° | 109.5° |
C4 | C5 | C6 | 114.3° | 109.5° |
C4 | C5 | N1 | 108.8° | 109.1° |
C4 | C5 | H5 | 106.5° | 109.5° |
O4 | C4 | H4 | 105.7° | 109.4° |
C4 | O4 | HO4 | 114.1° | 106.8° |
C6 | C5 | N1 | 109.3° | 109.6° |
C6 | C5 | H5 | 106.0° | 109.6° |
C5 | C6 | O6 | 107.6° | 109.4° |
C5 | C6 | H61 | 112.9° | 109.4° |
C5 | C6 | H62 | 112.9° | 109.5° |
N1 | C5 | H5 | 111.9° | 109.6° |
C5 | N1 | N17 | 126.5° | 127.3° |
O6 | C6 | H61 | 112.9° | 109.5° |
O6 | C6 | H62 | 112.9° | 109.5° |
C6 | O6 | HO6 | 107.6° | 106.8° |
H61 | C6 | H62 | 97.5° | 109.5° |
N18 | C7 | H7 | 124.9° | 127.2° |
C7 | N18 | N17 | 110.0° | 108.8° |
N18 | N17 | N1 | 106.5° | 110.8° |
N18 | N17 | HN7 | 126.8° | 124.6° |
N1 | N17 | HN7 | 126.7° | 124.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C7 | N1 | 177.7° | 179.9° |
C1 | C2 | C3 | O2 | 127.1° | 119.7° |
C1 | C2 | C3 | H2 | 118.1° | 119.7° |
C1 | C2 | O2 | H2 | 117.4° | 120.7° |
C1 | C2 | C3 | C4 | 50.4° | 47.6° |
C1 | C2 | C3 | O3 | 169.6° | 167.6° |
C1 | C2 | C3 | H3 | 69.5° | 72.2° |
C2 | C1 | N1 | C5 | 2.3° | 0.2° |
C2 | C1 | C7 | N18 | 176.8° | 180.0° |
C2 | C1 | C7 | H7 | 3.1° | 0.0° |
C2 | C1 | N1 | N17 | 177.1° | 179.9° |
C1 | C2 | O2 | HO2 | 180.0° | 61.2° |
C7 | C1 | C2 | C3 | 164.9° | 164.5° |
C7 | C1 | C2 | O2 | 38.8° | 44.8° |
C7 | C1 | C2 | H2 | 75.9° | 75.8° |
C7 | C1 | N1 | C5 | 179.6° | 179.9° |
C1 | C7 | N18 | H7 | 179.9° | 180.0° |
C1 | C7 | N18 | N17 | 0.6° | 0.0° |
C7 | C1 | N1 | N17 | 0.9° | 0.2° |
N1 | C1 | C2 | C3 | 17.6° | 15.4° |
N1 | C1 | C2 | O2 | 143.8° | 135.0° |
N1 | C1 | C2 | H2 | 101.5° | 104.3° |
C1 | N1 | C5 | C4 | 18.6° | 17.4° |
C1 | N1 | C5 | C6 | 144.1° | 137.3° |
C1 | N1 | C5 | N17 | 179.4° | 179.7° |
C1 | N1 | C5 | H5 | 98.9° | 102.5° |
N1 | C1 | C7 | N18 | 0.9° | 0.1° |
N1 | C1 | C7 | H7 | 179.2° | 179.9° |
C1 | N1 | N17 | N18 | 0.5° | 0.2° |
C1 | N1 | N17 | HN7 | 179.5° | 180.0° |
C3 | C2 | O2 | H2 | 118.7° | 120.5° |
C2 | C3 | C4 | O3 | 118.5° | 119.9° |
C2 | C3 | C4 | H3 | 120.6° | 119.8° |
C2 | C3 | O3 | H3 | 120.6° | 120.2° |
C2 | C3 | C4 | C5 | 70.3° | 68.2° |
C2 | C3 | C4 | O4 | 166.1° | 171.7° |
C2 | C3 | C4 | H4 | 49.7° | 51.8° |
C3 | C2 | O2 | HO2 | 56.1° | 180.0° |
C2 | C3 | O3 | HO3 | 180.0° | 60.5° |
O2 | C2 | C3 | C4 | 177.5° | 167.4° |
O2 | C2 | C3 | O3 | 63.3° | 72.7° |
O2 | C2 | C3 | H3 | 57.5° | 47.5° |
H2 | C2 | C3 | C4 | 67.7° | 72.1° |
H2 | C2 | C3 | O3 | 51.5° | 47.8° |
H2 | C2 | C3 | H3 | 172.4° | 168.1° |
H2 | C2 | O2 | HO2 | 62.6° | 59.5° |
C4 | C3 | O3 | H3 | 119.9° | 120.3° |
C3 | C4 | C5 | O4 | 126.0° | 120.0° |
C3 | C4 | C5 | H4 | 117.4° | 120.0° |
C3 | C4 | O4 | H4 | 116.9° | 119.9° |
C3 | C4 | C5 | C6 | 173.5° | 170.3° |
C3 | C4 | C5 | N1 | 51.0° | 50.3° |
C3 | C4 | C5 | H5 | 69.8° | 69.6° |
C4 | C3 | O3 | HO3 | 60.5° | 180.0° |
C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
O3 | C3 | C4 | C5 | 171.2° | 171.8° |
O3 | C3 | C4 | O4 | 47.6° | 51.8° |
O3 | C3 | C4 | H4 | 68.8° | 68.2° |
H3 | C3 | C4 | C5 | 50.4° | 51.6° |
H3 | C3 | C4 | O4 | 73.3° | 68.5° |
H3 | C3 | C4 | H4 | 170.4° | 171.6° |
H3 | C3 | O3 | HO3 | 59.4° | 59.8° |
C5 | C4 | O4 | H4 | 119.9° | 120.0° |
C4 | C5 | C6 | N1 | 122.2° | 119.6° |
C4 | C5 | C6 | H5 | 117.0° | 120.2° |
C4 | C5 | N1 | H5 | 117.4° | 119.9° |
C4 | C5 | C6 | O6 | 50.6° | 175.2° |
C4 | C5 | C6 | H61 | 175.9° | 64.8° |
C4 | C5 | C6 | H62 | 74.6° | 55.2° |
C4 | C5 | N1 | N17 | 160.8° | 162.3° |
C5 | C4 | O4 | HO4 | 56.9° | 180.0° |
O4 | C4 | C5 | C6 | 60.5° | 69.7° |
O4 | C4 | C5 | N1 | 177.0° | 170.4° |
O4 | C4 | C5 | H5 | 56.2° | 50.5° |
H4 | C4 | C5 | C6 | 56.1° | 50.3° |
H4 | C4 | C5 | N1 | 66.4° | 69.6° |
H4 | C4 | C5 | H5 | 172.8° | 170.5° |
H4 | C4 | O4 | HO4 | 63.0° | 60.0° |
C6 | C5 | N1 | H5 | 117.1° | 120.2° |
C5 | C6 | O6 | H61 | 125.3° | 120.0° |
C5 | C6 | O6 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H62 | 118.8° | 120.0° |
C6 | C5 | N1 | N17 | 35.3° | 42.4° |
C5 | C6 | O6 | HO6 | 179.9° | 179.9° |
N1 | C5 | C6 | O6 | 71.6° | 65.2° |
N1 | C5 | C6 | H61 | 53.7° | 54.8° |
N1 | C5 | C6 | H62 | 163.2° | 174.8° |
C5 | N1 | N17 | N18 | 180.0° | 179.9° |
C5 | N1 | N17 | HN7 | 0.0° | 0.2° |
H5 | C5 | C6 | O6 | 167.7° | 55.0° |
H5 | C5 | C6 | H61 | 67.1° | 175.0° |
H5 | C5 | C6 | H62 | 42.4° | 65.0° |
H5 | C5 | N1 | N17 | 81.8° | 77.8° |
O6 | C6 | H61 | H62 | 118.8° | 120.0° |
H61 | C6 | O6 | HO6 | 54.8° | 60.0° |
H62 | C6 | O6 | HO6 | 54.7° | 60.0° |
C7 | N18 | N17 | N1 | 0.0° | 0.2° |
C7 | N18 | N17 | HN7 | 180.0° | 180.0° |
H7 | C7 | N18 | N17 | 179.5° | 180.0° |
N18 | N17 | N1 | HN7 | 180.0° | 179.8° |