PTO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.54Å | 1.53Å | |
C1 | C7 | sing | 1.55Å | 1.53Å | |
C1 | N8 | sing | 1.49Å | 1.51Å | |
C1 | H1 | sing | 1.09Å | 1.12Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C2 | H22 | sing | 1.09Å | 1.12Å | |
C3 | C4 | sing | 1.57Å | 1.54Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | H3 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.54Å | 1.54Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.55Å | 1.53Å | |
C5 | N8 | sing | 1.49Å | 1.52Å | |
C5 | H5 | sing | 1.09Å | 1.11Å | |
C6 | C7 | sing | 1.54Å | 1.47Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C7 | H71 | sing | 1.09Å | 1.11Å | |
C7 | H72 | sing | 1.09Å | 1.12Å | |
N8 | C9 | sing | 1.47Å | 1.48Å | |
C9 | H91 | sing | 1.09Å | 1.11Å | |
C9 | H92 | sing | 1.09Å | 1.12Å | |
C9 | H93 | sing | 1.09Å | 1.11Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C7 | 108.1° | 107.8° |
C2 | C1 | N8 | 104.4° | 107.8° |
C2 | C1 | H1 | 110.7° | 112.1° |
C1 | C2 | C3 | 115.5° | 108.9° |
C1 | C2 | H21 | 110.0° | 109.6° |
C1 | C2 | H22 | 110.0° | 109.6° |
C7 | C1 | N8 | 99.5° | 104.2° |
C7 | C1 | H1 | 115.0° | 112.2° |
C1 | C7 | C6 | 108.8° | 104.9° |
C1 | C7 | H71 | 112.4° | 110.4° |
C1 | C7 | H72 | 112.4° | 110.4° |
N8 | C1 | H1 | 118.0° | 112.2° |
C1 | N8 | C5 | 108.3° | 103.4° |
C1 | N8 | C9 | 111.5° | 106.7° |
C3 | C2 | H21 | 110.1° | 109.6° |
C3 | C2 | H22 | 110.0° | 109.6° |
C2 | C3 | C4 | 116.3° | 109.3° |
C2 | C3 | O3 | 110.8° | 109.4° |
C2 | C3 | H3 | 105.0° | 109.5° |
H21 | C2 | H22 | 100.2° | 109.7° |
C4 | C3 | O3 | 113.3° | 109.8° |
C4 | C3 | H3 | 101.9° | 109.5° |
C3 | C4 | C5 | 114.4° | 108.2° |
C3 | C4 | H41 | 110.4° | 109.6° |
C3 | C4 | H42 | 110.4° | 109.6° |
O3 | C3 | H3 | 108.6° | 109.4° |
C3 | O3 | HO3 | 110.8° | 106.8° |
C5 | C4 | H41 | 110.5° | 110.0° |
C5 | C4 | H42 | 110.4° | 109.7° |
C4 | C5 | C6 | 108.1° | 108.3° |
C4 | C5 | N8 | 105.4° | 107.3° |
C4 | C5 | H5 | 110.0° | 112.1° |
H41 | C4 | H42 | 99.8° | 109.7° |
C6 | C5 | N8 | 99.2° | 104.2° |
C6 | C5 | H5 | 115.4° | 112.2° |
C5 | C6 | C7 | 108.9° | 104.8° |
C5 | C6 | H61 | 112.4° | 110.3° |
C5 | C6 | H62 | 112.4° | 110.4° |
N8 | C5 | H5 | 117.7° | 112.3° |
C5 | N8 | C9 | 115.4° | 106.7° |
C7 | C6 | H61 | 112.4° | 110.4° |
C7 | C6 | H62 | 112.4° | 110.4° |
C6 | C7 | H71 | 112.5° | 110.4° |
C6 | C7 | H72 | 112.5° | 110.3° |
H61 | C6 | H62 | 98.1° | 110.4° |
H71 | C7 | H72 | 98.0° | 110.4° |
N8 | C9 | H91 | 111.5° | 109.5° |
N8 | C9 | H92 | 111.4° | 109.5° |
N8 | C9 | H93 | 111.5° | 109.5° |
H91 | C9 | H92 | 111.4° | 109.5° |
H91 | C9 | H93 | 111.5° | 109.5° |
H92 | C9 | H93 | 98.9° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C7 | N8 | 108.7° | 114.4° |
C2 | C1 | C7 | H1 | 124.1° | 124.0° |
C2 | C1 | N8 | H1 | 123.4° | 123.9° |
C1 | C2 | C3 | H21 | 125.3° | 119.8° |
C1 | C2 | C3 | H22 | 125.3° | 119.8° |
C1 | C2 | H21 | H22 | 115.8° | 120.3° |
C1 | C2 | C3 | C4 | 31.9° | 53.9° |
C1 | C2 | C3 | O3 | 163.2° | 174.1° |
C1 | C2 | C3 | H3 | 79.8° | 66.0° |
C2 | C1 | N8 | C5 | 73.5° | 72.8° |
C2 | C1 | C7 | C6 | 86.0° | 89.2° |
C2 | C1 | C7 | H71 | 148.7° | 29.6° |
C2 | C1 | C7 | H72 | 39.3° | 152.0° |
C2 | C1 | N8 | C9 | 158.5° | 174.9° |
C7 | C1 | N8 | H1 | 125.0° | 121.7° |
C7 | C1 | C2 | C3 | 54.6° | 47.6° |
C7 | C1 | C2 | H21 | 70.7° | 72.2° |
C7 | C1 | C2 | H22 | 179.9° | 167.4° |
C1 | C7 | C6 | C5 | 0.3° | 0.0° |
C7 | C1 | N8 | C5 | 38.1° | 41.6° |
C1 | C7 | C6 | H71 | 125.2° | 118.9° |
C1 | C7 | C6 | H72 | 125.2° | 118.9° |
C1 | C7 | C6 | H61 | 125.0° | 118.8° |
C1 | C7 | C6 | H62 | 125.5° | 118.8° |
C1 | C7 | H71 | H72 | 118.3° | 122.3° |
C7 | C1 | N8 | C9 | 89.9° | 70.7° |
N8 | C1 | C2 | C3 | 50.6° | 64.3° |
N8 | C1 | C2 | H21 | 175.9° | 175.9° |
N8 | C1 | C2 | H22 | 74.6° | 55.5° |
C1 | N8 | C5 | C4 | 73.9° | 73.2° |
C1 | N8 | C5 | C6 | 37.9° | 41.6° |
C1 | N8 | C5 | C9 | 125.8° | 112.3° |
C1 | N8 | C5 | H5 | 163.0° | 163.3° |
N8 | C1 | C7 | C6 | 22.7° | 25.2° |
N8 | C1 | C7 | H71 | 102.6° | 144.0° |
N8 | C1 | C7 | H72 | 148.0° | 93.7° |
C1 | N8 | C9 | H91 | 180.0° | 170.1° |
C1 | N8 | C9 | H92 | 54.8° | 69.9° |
C1 | N8 | C9 | H93 | 54.7° | 50.0° |
H1 | C1 | C2 | C3 | 178.7° | 171.6° |
H1 | C1 | C2 | H21 | 56.0° | 51.9° |
H1 | C1 | C2 | H22 | 53.4° | 68.5° |
H1 | C1 | N8 | C5 | 163.2° | 163.3° |
H1 | C1 | C7 | C6 | 149.8° | 146.8° |
H1 | C1 | C7 | H71 | 24.6° | 94.3° |
H1 | C1 | C7 | H72 | 84.9° | 28.0° |
H1 | C1 | N8 | C9 | 35.1° | 50.9° |
C3 | C2 | H21 | H22 | 115.8° | 120.3° |
C2 | C3 | C4 | O3 | 130.1° | 120.0° |
C2 | C3 | C4 | H3 | 113.5° | 119.9° |
C2 | C3 | O3 | H3 | 114.8° | 119.9° |
C2 | C3 | C4 | C5 | 31.4° | 54.2° |
C2 | C3 | C4 | H41 | 156.7° | 65.7° |
C2 | C3 | C4 | H42 | 93.9° | 173.8° |
C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
H21 | C2 | C3 | C4 | 157.2° | 173.7° |
H21 | C2 | C3 | O3 | 71.6° | 66.1° |
H21 | C2 | C3 | H3 | 45.5° | 53.8° |
H22 | C2 | C3 | C4 | 93.3° | 65.9° |
H22 | C2 | C3 | O3 | 37.9° | 54.3° |
H22 | C2 | C3 | H3 | 154.9° | 174.2° |
C4 | C3 | O3 | H3 | 112.5° | 120.2° |
C3 | C4 | C5 | H41 | 125.3° | 119.7° |
C3 | C4 | C5 | H42 | 125.2° | 119.6° |
C3 | C4 | H41 | H42 | 116.2° | 120.4° |
C3 | C4 | C5 | C6 | 55.3° | 47.5° |
C3 | C4 | C5 | N8 | 50.1° | 64.5° |
C3 | C4 | C5 | H5 | 177.9° | 171.8° |
C4 | C3 | O3 | HO3 | 47.2° | 60.1° |
O3 | C3 | C4 | C5 | 161.4° | 174.2° |
O3 | C3 | C4 | H41 | 73.3° | 54.3° |
O3 | C3 | C4 | H42 | 36.2° | 66.2° |
H3 | C3 | C4 | C5 | 82.1° | 65.7° |
H3 | C3 | C4 | H41 | 43.2° | 174.4° |
H3 | C3 | C4 | H42 | 152.6° | 53.9° |
H3 | C3 | O3 | HO3 | 65.2° | 60.1° |
C5 | C4 | H41 | H42 | 116.3° | 120.8° |
C4 | C5 | C6 | N8 | 109.6° | 114.0° |
C4 | C5 | C6 | H5 | 123.6° | 124.3° |
C4 | C5 | N8 | H5 | 123.1° | 123.6° |
C4 | C5 | C6 | C7 | 87.5° | 88.8° |
C4 | C5 | C6 | H61 | 37.7° | 30.1° |
C4 | C5 | C6 | H62 | 147.3° | 152.4° |
C4 | C5 | N8 | C9 | 160.3° | 174.5° |
H41 | C4 | C5 | C6 | 70.0° | 167.2° |
H41 | C4 | C5 | N8 | 175.3° | 55.2° |
H41 | C4 | C5 | H5 | 56.8° | 68.5° |
H42 | C4 | C5 | C6 | 179.5° | 72.1° |
H42 | C4 | C5 | N8 | 75.2° | 176.0° |
H42 | C4 | C5 | H5 | 52.7° | 52.3° |
C6 | C5 | N8 | H5 | 125.1° | 121.7° |
C5 | C6 | C7 | H61 | 125.2° | 118.8° |
C5 | C6 | C7 | H62 | 125.2° | 118.8° |
C5 | C6 | H61 | H62 | 118.3° | 122.3° |
C5 | C6 | C7 | H71 | 125.0° | 118.9° |
C5 | C6 | C7 | H72 | 125.5° | 118.9° |
C6 | C5 | N8 | C9 | 87.9° | 70.7° |
N8 | C5 | C6 | C7 | 22.1° | 25.2° |
N8 | C5 | C6 | H61 | 147.4° | 144.0° |
N8 | C5 | C6 | H62 | 103.1° | 93.7° |
C5 | N8 | C9 | H91 | 55.9° | 60.0° |
C5 | N8 | C9 | H92 | 178.9° | 180.0° |
C5 | N8 | C9 | H93 | 69.4° | 60.0° |
H5 | C5 | C6 | C7 | 148.8° | 146.9° |
H5 | C5 | C6 | H61 | 85.9° | 94.3° |
H5 | C5 | C6 | H62 | 23.6° | 28.0° |
H5 | C5 | N8 | C9 | 37.2° | 50.9° |
C7 | C6 | H61 | H62 | 118.3° | 122.3° |
C6 | C7 | H71 | H72 | 118.4° | 122.2° |
H61 | C6 | C7 | H71 | 109.8° | 0.1° |
H61 | C6 | C7 | H72 | 0.3° | 122.3° |
H62 | C6 | C7 | H71 | 0.3° | 122.3° |
H62 | C6 | C7 | H72 | 109.3° | 0.0° |
N8 | C9 | H91 | H92 | 125.2° | 120.0° |
N8 | C9 | H91 | H93 | 125.3° | 120.1° |
N8 | C9 | H92 | H93 | 117.4° | 120.0° |
H91 | C9 | H92 | H93 | 117.4° | 120.0° |