D8A
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C5 | C4 | sing | 1.53Å | 1.53Å | |
C5 | C | sing | 1.53Å | 1.52Å | |
C4 | C3 | sing | 1.53Å | 1.53Å | |
C | C1 | sing | 1.53Å | 1.52Å | |
C7 | C6 | sing | 1.55Å | 1.53Å | |
C7 | C8 | sing | 1.55Å | 1.53Å | |
C3 | C6 | sing | 1.53Å | 1.55Å | |
C3 | C2 | sing | 1.53Å | 1.53Å | |
C6 | C10 | sing | 1.54Å | 1.53Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C8 | O1 | sing | 1.43Å | 1.43Å | |
C8 | C9 | sing | 1.54Å | 1.53Å | |
C9 | C10 | sing | 1.54Å | 1.50Å | |
C9 | O | sing | 1.43Å | 1.42Å | |
C10 | N | sing | 1.47Å | 1.50Å | |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C6 | H5 | sing | 1.09Å | 1.10Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
O1 | H11 | sing | 0.97Å | 0.95Å | |
O | H12 | sing | 0.97Å | 0.95Å | |
N | H13 | sing | 1.01Å | 1.00Å | |
N | H14 | sing | 1.01Å | 1.00Å | |
C3 | H16 | sing | 1.09Å | 1.10Å | |
C2 | H17 | sing | 1.09Å | 1.10Å | |
C2 | H18 | sing | 1.09Å | 1.10Å | |
C1 | H19 | sing | 1.09Å | 1.10Å | |
C1 | H20 | sing | 1.09Å | 1.10Å | |
C | H21 | sing | 1.09Å | 1.10Å | |
C | H22 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | C5 | C | 111.3° | 109.5° |
C5 | C4 | C3 | 112.0° | 109.4° |
C5 | C4 | H1 | 108.8° | 109.5° |
C5 | C4 | H2 | 108.8° | 109.4° |
C4 | C5 | H3 | 109.0° | 109.5° |
C4 | C5 | H4 | 109.0° | 109.4° |
C5 | C | C1 | 110.9° | 109.5° |
C | C5 | H3 | 109.0° | 109.5° |
C | C5 | H4 | 109.0° | 109.5° |
C5 | C | H21 | 109.1° | 109.5° |
C5 | C | H22 | 109.1° | 109.5° |
C4 | C3 | C6 | 113.0° | 109.4° |
C4 | C3 | C2 | 109.4° | 109.5° |
C3 | C4 | H1 | 108.9° | 109.5° |
C3 | C4 | H2 | 108.9° | 109.5° |
C4 | C3 | H16 | 106.9° | 109.5° |
C | C1 | C2 | 111.5° | 109.5° |
C | C1 | H19 | 109.0° | 109.5° |
C | C1 | H20 | 109.0° | 109.5° |
C1 | C | H21 | 109.1° | 109.4° |
C1 | C | H22 | 109.1° | 109.4° |
C6 | C7 | C8 | 107.5° | 102.7° |
C7 | C6 | C3 | 113.9° | 110.6° |
C7 | C6 | C10 | 101.1° | 104.2° |
C7 | C6 | H5 | 108.5° | 110.5° |
C6 | C7 | H6 | 110.0° | 110.7° |
C6 | C7 | H7 | 110.0° | 110.8° |
C7 | C8 | O1 | 110.1° | 110.5° |
C7 | C8 | C9 | 104.3° | 104.2° |
C8 | C7 | H6 | 109.9° | 110.7° |
C8 | C7 | H7 | 110.0° | 110.8° |
C7 | C8 | H8 | 110.1° | 110.5° |
C6 | C3 | C2 | 113.7° | 109.5° |
C3 | C6 | C10 | 116.2° | 110.5° |
C3 | C6 | H5 | 108.3° | 110.4° |
C6 | C3 | H16 | 106.6° | 109.4° |
C3 | C2 | C1 | 112.0° | 109.5° |
C2 | C3 | H16 | 106.8° | 109.5° |
C3 | C2 | H17 | 108.8° | 109.5° |
C3 | C2 | H18 | 108.8° | 109.5° |
C6 | C10 | C9 | 102.3° | 106.6° |
C6 | C10 | N | 113.1° | 110.0° |
C10 | C6 | H5 | 108.5° | 110.5° |
C6 | C10 | H10 | 109.5° | 110.0° |
C1 | C2 | H17 | 108.8° | 109.5° |
C1 | C2 | H18 | 108.9° | 109.4° |
C2 | C1 | H19 | 109.0° | 109.4° |
C2 | C1 | H20 | 109.0° | 109.5° |
O1 | C8 | C9 | 110.4° | 110.5° |
O1 | C8 | H8 | 111.6° | 110.4° |
C8 | O1 | H11 | 109.5° | 114.0° |
C8 | C9 | C10 | 103.3° | 106.6° |
C8 | C9 | O | 112.1° | 110.1° |
C9 | C8 | H8 | 110.1° | 110.6° |
C8 | C9 | H9 | 109.6° | 110.0° |
C10 | C9 | O | 110.5° | 110.0° |
C9 | C10 | N | 112.0° | 110.1° |
C10 | C9 | H9 | 109.9° | 110.0° |
C9 | C10 | H10 | 109.8° | 110.0° |
O | C9 | H9 | 111.1° | 110.0° |
C9 | O | H12 | 109.5° | 114.0° |
N | C10 | H10 | 109.9° | 110.1° |
C10 | N | H13 | 109.5° | 111.0° |
C10 | N | H14 | 109.5° | 111.0° |
H1 | C4 | H2 | 109.4° | 109.5° |
H3 | C5 | H4 | 109.5° | 109.5° |
H6 | C7 | H7 | 109.5° | 110.8° |
H13 | N | H14 | 109.5° | 111.0° |
H17 | C2 | H18 | 109.5° | 109.5° |
H19 | C1 | H20 | 109.5° | 109.5° |
H21 | C | H22 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C4 | C5 | C | H3 | 120.3° | 120.0° |
C4 | C5 | C | H4 | 120.3° | 120.0° |
C5 | C4 | C3 | H1 | 120.4° | 120.0° |
C5 | C4 | C3 | H2 | 120.4° | 120.0° |
C4 | C5 | C | C1 | 55.1° | 60.0° |
C5 | C4 | C3 | C6 | 176.5° | 180.0° |
C5 | C4 | C3 | C2 | 55.7° | 60.0° |
C5 | C4 | H1 | H2 | 118.8° | 120.0° |
C4 | C5 | H3 | H4 | 119.1° | 119.9° |
C5 | C4 | C3 | H16 | 59.6° | 60.1° |
C4 | C5 | C | H21 | 65.1° | 60.0° |
C4 | C5 | C | H22 | 175.4° | 180.0° |
C | C5 | C4 | C3 | 56.4° | 60.0° |
C5 | C | C1 | H21 | 120.2° | 120.0° |
C5 | C | C1 | H22 | 120.2° | 120.0° |
C5 | C | C1 | C2 | 54.9° | 60.0° |
C | C5 | C4 | H1 | 176.8° | 180.0° |
C | C5 | C4 | H2 | 64.0° | 60.0° |
C | C5 | H3 | H4 | 119.2° | 120.0° |
C5 | C | C1 | H19 | 175.2° | 60.0° |
C5 | C | C1 | H20 | 65.4° | 180.0° |
C5 | C | H21 | H22 | 119.3° | 120.1° |
C4 | C3 | C6 | C7 | 74.4° | 174.8° |
C4 | C3 | C6 | C2 | 125.4° | 120.0° |
C4 | C3 | C6 | H16 | 117.1° | 119.9° |
C4 | C3 | C2 | H16 | 115.3° | 120.0° |
C4 | C3 | C6 | C10 | 168.7° | 60.0° |
C4 | C3 | C2 | C1 | 55.4° | 60.0° |
C3 | C4 | H1 | H2 | 118.9° | 120.1° |
C3 | C4 | C5 | H3 | 176.7° | 180.0° |
C3 | C4 | C5 | H4 | 63.9° | 60.1° |
C4 | C3 | C6 | H5 | 46.4° | 62.6° |
C4 | C3 | C2 | H17 | 175.7° | 180.0° |
C4 | C3 | C2 | H18 | 65.0° | 60.0° |
C | C1 | C2 | C3 | 55.9° | 60.0° |
C | C1 | C2 | H19 | 120.3° | 120.0° |
C | C1 | C2 | H20 | 120.3° | 120.0° |
C1 | C | C5 | H3 | 175.4° | 180.0° |
C1 | C | C5 | H4 | 65.2° | 60.0° |
C | C1 | C2 | H17 | 176.2° | 180.0° |
C | C1 | C2 | H18 | 64.5° | 60.0° |
C | C1 | H19 | H20 | 119.1° | 120.0° |
C1 | C | H21 | H22 | 119.3° | 119.9° |
C6 | C7 | C8 | H6 | 119.7° | 118.3° |
C6 | C7 | C8 | H7 | 119.7° | 118.3° |
C7 | C6 | C3 | C10 | 116.9° | 114.8° |
C7 | C6 | C3 | H5 | 120.8° | 122.6° |
C7 | C6 | C3 | C2 | 51.1° | 65.2° |
C7 | C6 | C10 | H5 | 114.0° | 118.7° |
C6 | C7 | C8 | O1 | 117.1° | 156.7° |
C6 | C7 | C8 | C9 | 1.3° | 38.0° |
C7 | C6 | C10 | C9 | 43.4° | 23.6° |
C7 | C6 | C10 | N | 164.1° | 142.9° |
C6 | C7 | H6 | H7 | 121.0° | 123.4° |
C6 | C7 | C8 | H8 | 119.5° | 80.9° |
C7 | C6 | C10 | H10 | 73.0° | 95.7° |
C7 | C6 | C3 | H16 | 168.5° | 54.9° |
C8 | C7 | C6 | C3 | 151.1° | 156.7° |
C8 | C7 | C6 | C10 | 25.7° | 38.0° |
C7 | C8 | O1 | C9 | 114.6° | 114.8° |
C7 | C8 | O1 | H8 | 122.6° | 122.6° |
C7 | C8 | C9 | H8 | 118.2° | 118.8° |
C7 | C8 | C9 | C10 | 28.6° | 23.7° |
C7 | C8 | C9 | O | 147.6° | 95.7° |
C8 | C7 | C6 | H5 | 88.3° | 80.7° |
C8 | C7 | H6 | H7 | 120.9° | 123.4° |
C7 | C8 | C9 | H9 | 88.5° | 142.9° |
C7 | C8 | O1 | H11 | 180.0° | 180.0° |
C6 | C3 | C2 | H16 | 117.4° | 120.0° |
C3 | C6 | C10 | H5 | 122.2° | 122.5° |
C6 | C3 | C2 | C1 | 177.3° | NaN° |
C3 | C6 | C10 | C9 | 167.2° | 142.4° |
C3 | C6 | C10 | N | 72.1° | 98.3° |
C6 | C3 | C4 | H1 | 56.2° | 60.0° |
C6 | C3 | C4 | H2 | 63.1° | 60.0° |
C3 | C6 | C7 | H6 | 89.2° | 85.1° |
C3 | C6 | C7 | H7 | 31.4° | 38.4° |
C3 | C6 | C10 | H10 | 50.8° | 23.1° |
C6 | C3 | C2 | H17 | 56.9° | 60.0° |
C6 | C3 | C2 | H18 | 62.3° | 60.0° |
C2 | C3 | C6 | C10 | 65.9° | 180.0° |
C3 | C2 | C1 | H17 | 120.4° | 120.0° |
C3 | C2 | C1 | H18 | 120.4° | 120.0° |
C2 | C3 | C4 | H1 | 176.1° | 180.0° |
C2 | C3 | C4 | H2 | 64.7° | 59.9° |
C2 | C3 | C6 | H5 | 171.8° | 57.5° |
C3 | C2 | H17 | H18 | 118.8° | 120.1° |
C3 | C2 | C1 | H19 | 176.2° | 60.0° |
C3 | C2 | C1 | H20 | 64.4° | 180.0° |
C6 | C10 | C9 | C8 | 45.4° | 0.0° |
C6 | C10 | C9 | N | 121.4° | 119.3° |
C6 | C10 | C9 | H10 | 116.2° | 119.3° |
C6 | C10 | C9 | O | 165.4° | 119.3° |
C6 | C10 | N | H10 | 122.7° | 121.4° |
C10 | C6 | C7 | H6 | 145.3° | 156.2° |
C10 | C6 | C7 | H7 | 94.0° | 80.4° |
C6 | C10 | C9 | H9 | 71.6° | 119.3° |
C6 | C10 | N | H13 | 180.0° | 180.0° |
C6 | C10 | N | H14 | 60.0° | 56.0° |
C10 | C6 | C3 | H16 | 51.6° | 60.0° |
C1 | C2 | C3 | H16 | 59.9° | 60.0° |
C1 | C2 | H17 | H18 | 118.9° | 119.9° |
C2 | C1 | H19 | H20 | 119.1° | 120.0° |
C2 | C1 | C | H21 | 65.3° | 60.0° |
C2 | C1 | C | H22 | 175.1° | 180.0° |
O1 | C8 | C9 | H8 | 123.6° | 122.5° |
O1 | C8 | C9 | C10 | 89.6° | 142.3° |
O1 | C8 | C9 | O | 29.4° | 23.0° |
O1 | C8 | C7 | H6 | 123.2° | 85.1° |
O1 | C8 | C7 | H7 | 2.6° | 38.3° |
O1 | C8 | C9 | H9 | 153.2° | 98.4° |
C8 | C9 | C10 | O | 120.1° | 119.4° |
C8 | C9 | C10 | H9 | 116.9° | 119.3° |
C8 | C9 | O | H9 | 123.1° | 121.4° |
C8 | C9 | C10 | N | 166.8° | 119.2° |
C9 | C8 | C7 | H6 | 118.3° | 156.3° |
C9 | C8 | C7 | H7 | 121.1° | 80.3° |
C8 | C9 | C10 | H10 | 70.8° | 119.3° |
C9 | C8 | O1 | H11 | 65.3° | 65.2° |
C8 | C9 | O | H12 | 180.0° | 61.4° |
C10 | C9 | O | H9 | 122.3° | 121.4° |
C9 | C10 | N | H10 | 122.4° | 121.5° |
C9 | C10 | C6 | H5 | 70.5° | 95.1° |
C10 | C9 | C8 | H8 | 146.8° | 95.1° |
C10 | C9 | O | H12 | 65.4° | 178.6° |
C9 | C10 | N | H13 | 65.1° | 62.9° |
C9 | C10 | N | H14 | 174.9° | 173.2° |
O | C9 | C10 | N | 73.2° | 121.4° |
O | C9 | C8 | H8 | 94.2° | 145.5° |
O | C9 | C10 | H10 | 49.3° | 0.1° |
N | C10 | C6 | H5 | 50.1° | 24.2° |
N | C10 | C9 | H9 | 49.8° | 0.0° |
C10 | N | H13 | H14 | 120.0° | 124.0° |
H1 | C4 | C5 | H3 | 62.9° | 60.0° |
H1 | C4 | C5 | H4 | 56.5° | 59.9° |
H1 | C4 | C3 | H16 | 60.8° | 59.9° |
H2 | C4 | C5 | H3 | 56.3° | 60.0° |
H2 | C4 | C5 | H4 | 175.7° | 179.9° |
H2 | C4 | C3 | H16 | 180.0° | 180.0° |
H3 | C5 | C | H21 | 55.2° | 60.0° |
H3 | C5 | C | H22 | 64.4° | 60.0° |
H4 | C5 | C | H21 | 174.6° | 180.0° |
H4 | C5 | C | H22 | 55.1° | 60.0° |
H5 | C6 | C7 | H6 | 31.4° | 37.5° |
H5 | C6 | C7 | H7 | 152.0° | 160.9° |
H5 | C6 | C10 | H10 | 173.1° | 145.6° |
H5 | C6 | C3 | H16 | 70.7° | 177.5° |
H6 | C7 | C8 | H8 | 0.2° | 37.4° |
H7 | C7 | C8 | H8 | 120.8° | 160.8° |
H8 | C8 | C9 | H9 | 29.7° | 24.1° |
H8 | C8 | O1 | H11 | 57.4° | 57.5° |
H9 | C9 | C10 | H10 | 172.3° | 121.5° |
H9 | C9 | O | H12 | 57.0° | 60.0° |
H10 | C10 | N | H13 | 57.3° | 58.6° |
H10 | C10 | N | H14 | 62.7° | 65.3° |
H16 | C3 | C2 | H17 | 60.4° | 60.0° |
H16 | C3 | C2 | H18 | 179.7° | NaN° |
H17 | C2 | C1 | H19 | 63.5° | 60.0° |
H17 | C2 | C1 | H20 | 55.9° | 60.0° |
H18 | C2 | C1 | H19 | 55.8° | 179.9° |
H18 | C2 | C1 | H20 | 175.2° | 59.9° |
H19 | C1 | C | H21 | 55.0° | 180.0° |
H19 | C1 | C | H22 | 64.5° | 60.0° |
H20 | C1 | C | H21 | 174.4° | 60.0° |
H20 | C1 | C | H22 | 54.8° | 60.0° |