DSD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | doub | 1.21Å | 1.24Å | |
C1 | O2 | sing | 1.34Å | 1.23Å | |
C1 | C2 | sing | 1.51Å | 1.53Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C3 | H31 | sing | 1.09Å | 1.12Å | |
C3 | H32 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.11Å | |
C6 | C7 | sing | 1.53Å | 1.53Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C7 | C8 | sing | 1.53Å | 1.55Å | |
C7 | N7 | sing | 1.46Å | 1.46Å | |
C7 | H7 | sing | 1.09Å | 1.12Å | |
C8 | C9 | sing | 1.53Å | 1.53Å | |
C8 | N8 | sing | 1.47Å | 1.46Å | |
C8 | H8 | sing | 1.09Å | 1.12Å | |
C9 | H91 | sing | 1.09Å | 1.12Å | |
C9 | H92 | sing | 1.09Å | 1.11Å | |
C9 | H93 | sing | 1.09Å | 1.11Å | |
N7 | C | sing | 1.35Å | 1.35Å | |
N7 | HN7 | sing | 0.97Å | 1.02Å | |
C | O | doub | 1.21Å | 1.23Å | |
C | OXT | sing | 1.35Å | 1.23Å | |
OXT | HXT | sing | 0.97Å | 0.95Å | |
N8 | HN81 | sing | 1.01Å | 1.02Å | |
N8 | HN82 | sing | 1.01Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O2 | 122.4° | 119.9° |
O1 | C1 | C2 | 120.8° | 120.0° |
O2 | C1 | C2 | 116.8° | 120.1° |
C1 | O2 | HO2 | 122.4° | 120.1° |
C1 | C2 | C3 | 111.9° | 109.5° |
C1 | C2 | H21 | 111.3° | 109.5° |
C1 | C2 | H22 | 111.3° | 109.4° |
C3 | C2 | H21 | 111.3° | 109.5° |
C3 | C2 | H22 | 111.3° | 109.4° |
C2 | C3 | C4 | 114.0° | 109.5° |
C2 | C3 | H31 | 110.5° | 109.5° |
C2 | C3 | H32 | 110.6° | 109.4° |
H21 | C2 | H22 | 99.2° | 109.4° |
C4 | C3 | H31 | 110.6° | 109.5° |
C4 | C3 | H32 | 110.5° | 109.4° |
C3 | C4 | C5 | 108.2° | 109.5° |
C3 | C4 | H41 | 112.7° | 109.5° |
C3 | C4 | H42 | 112.6° | 109.4° |
H31 | C3 | H32 | 99.7° | 109.5° |
C5 | C4 | H41 | 112.6° | 109.5° |
C5 | C4 | H42 | 112.7° | 109.4° |
C4 | C5 | C6 | 110.1° | 109.5° |
C4 | C5 | H51 | 112.0° | 109.5° |
C4 | C5 | H52 | 112.0° | 109.4° |
H41 | C4 | H42 | 97.9° | 109.4° |
C6 | C5 | H51 | 112.0° | 109.5° |
C6 | C5 | H52 | 112.0° | 109.5° |
C5 | C6 | C7 | 117.6° | 109.5° |
C5 | C6 | H61 | 109.3° | 109.5° |
C5 | C6 | H62 | 109.2° | 109.4° |
H51 | C5 | H52 | 98.4° | 109.4° |
C7 | C6 | H61 | 109.2° | 109.5° |
C7 | C6 | H62 | 109.3° | 109.5° |
C6 | C7 | C8 | 111.4° | 109.5° |
C6 | C7 | N7 | 106.9° | 109.5° |
C6 | C7 | H7 | 110.4° | 109.5° |
H61 | C6 | H62 | 100.9° | 109.4° |
C8 | C7 | N7 | 110.9° | 109.5° |
C8 | C7 | H7 | 106.3° | 109.4° |
C7 | C8 | C9 | 111.6° | 109.5° |
C7 | C8 | N8 | 105.6° | 109.5° |
C7 | C8 | H8 | 110.9° | 109.4° |
N7 | C7 | H7 | 110.9° | 109.5° |
C7 | N7 | C | 122.9° | 120.0° |
C7 | N7 | HN7 | 122.8° | 120.0° |
C9 | C8 | N8 | 110.4° | 109.5° |
C9 | C8 | H8 | 106.3° | 109.4° |
C8 | C9 | H91 | 111.6° | 109.5° |
C8 | C9 | H92 | 111.4° | 109.4° |
C8 | C9 | H93 | 111.4° | 109.5° |
N8 | C8 | H8 | 112.1° | 109.5° |
C8 | N8 | HN81 | 105.7° | 106.7° |
C8 | N8 | HN82 | 113.7° | 106.7° |
H91 | C9 | H92 | 111.4° | 109.4° |
H91 | C9 | H93 | 111.4° | 109.6° |
H92 | C9 | H93 | 99.0° | 109.5° |
C | N7 | HN7 | 114.3° | 120.0° |
N7 | C | O | 121.2° | 120.0° |
N7 | C | OXT | 117.7° | 120.0° |
O | C | OXT | 121.0° | 120.0° |
C | OXT | HXT | 117.6° | 120.0° |
HN81 | N8 | HN82 | 113.7° | 106.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O2 | C2 | 177.8° | 179.9° |
O1 | C1 | O2 | HO2 | 179.9° | 0.1° |
O1 | C1 | C2 | C3 | 77.8° | 0.1° |
O1 | C1 | C2 | H21 | 157.0° | 120.0° |
O1 | C1 | C2 | H22 | 47.4° | 120.0° |
O2 | C1 | C2 | C3 | 100.0° | 180.0° |
O2 | C1 | C2 | H21 | 25.2° | 59.9° |
O2 | C1 | C2 | H22 | 134.8° | 60.1° |
C2 | C1 | O2 | HO2 | 2.1° | 180.0° |
C1 | C2 | C3 | H21 | 125.2° | 120.1° |
C1 | C2 | C3 | H22 | 125.2° | 119.9° |
C1 | C2 | H21 | H22 | 117.2° | 120.0° |
C1 | C2 | C3 | C4 | 179.7° | 180.0° |
C1 | C2 | C3 | H31 | 55.0° | 60.0° |
C1 | C2 | C3 | H32 | 54.4° | 60.1° |
C3 | C2 | H21 | H22 | 117.2° | 119.9° |
C2 | C3 | C4 | H31 | 125.3° | 120.1° |
C2 | C3 | C4 | H32 | 125.3° | 119.9° |
C2 | C3 | H31 | H32 | 116.4° | 120.0° |
C2 | C3 | C4 | C5 | 165.3° | 180.0° |
C2 | C3 | C4 | H41 | 40.0° | 59.9° |
C2 | C3 | C4 | H42 | 69.5° | 60.1° |
H21 | C2 | C3 | C4 | 54.4° | 59.9° |
H21 | C2 | C3 | H31 | 179.7° | 179.9° |
H21 | C2 | C3 | H32 | 70.8° | 60.0° |
H22 | C2 | C3 | C4 | 55.1° | 60.1° |
H22 | C2 | C3 | H31 | 70.2° | 60.0° |
H22 | C2 | C3 | H32 | 179.6° | 179.9° |
C4 | C3 | H31 | H32 | 116.4° | 119.9° |
C3 | C4 | C5 | H41 | 125.2° | 120.1° |
C3 | C4 | C5 | H42 | 125.2° | 119.9° |
C3 | C4 | H41 | H42 | 118.6° | 119.9° |
C3 | C4 | C5 | C6 | 177.1° | 180.0° |
C3 | C4 | C5 | H51 | 51.8° | 59.9° |
C3 | C4 | C5 | H52 | 57.6° | 60.0° |
H31 | C3 | C4 | C5 | 69.5° | 59.9° |
H31 | C3 | C4 | H41 | 165.3° | 179.9° |
H31 | C3 | C4 | H42 | 55.8° | 60.0° |
H32 | C3 | C4 | C5 | 40.0° | 60.1° |
H32 | C3 | C4 | H41 | 85.2° | 60.0° |
H32 | C3 | C4 | H42 | 165.2° | 180.0° |
C5 | C4 | H41 | H42 | 118.6° | 119.9° |
C4 | C5 | C6 | H51 | 125.3° | 120.1° |
C4 | C5 | C6 | H52 | 125.3° | 120.0° |
C4 | C5 | H51 | H52 | 117.9° | 119.9° |
C4 | C5 | C6 | C7 | 167.4° | 180.0° |
C4 | C5 | C6 | H61 | 42.2° | 59.9° |
C4 | C5 | C6 | H62 | 67.4° | 60.0° |
H41 | C4 | C5 | C6 | 57.7° | 59.9° |
H41 | C4 | C5 | H51 | 177.1° | 180.0° |
H41 | C4 | C5 | H52 | 67.6° | 60.1° |
H42 | C4 | C5 | C6 | 51.9° | 60.1° |
H42 | C4 | C5 | H51 | 73.4° | 60.1° |
H42 | C4 | C5 | H52 | 177.2° | 179.9° |
C6 | C5 | H51 | H52 | 117.9° | 120.0° |
C5 | C6 | C7 | H61 | 125.2° | 120.1° |
C5 | C6 | C7 | H62 | 125.2° | 120.0° |
C5 | C6 | H61 | H62 | 115.0° | 119.9° |
C5 | C6 | C7 | C8 | 69.4° | 180.0° |
C5 | C6 | C7 | N7 | 169.3° | 60.0° |
C5 | C6 | C7 | H7 | 48.5° | 60.1° |
H51 | C5 | C6 | C7 | 67.3° | 59.9° |
H51 | C5 | C6 | H61 | 167.5° | 180.0° |
H51 | C5 | C6 | H62 | 57.9° | 60.1° |
H52 | C5 | C6 | C7 | 42.1° | 60.0° |
H52 | C5 | C6 | H61 | 83.1° | 60.1° |
H52 | C5 | C6 | H62 | 167.3° | 180.0° |
C7 | C6 | H61 | H62 | 115.0° | 120.0° |
C6 | C7 | C8 | N7 | 119.0° | 120.1° |
C6 | C7 | C8 | H7 | 120.3° | 120.0° |
C6 | C7 | N7 | H7 | 120.4° | 120.0° |
C6 | C7 | C8 | C9 | 62.2° | 179.9° |
C6 | C7 | C8 | N8 | 177.8° | 59.9° |
C6 | C7 | C8 | H8 | 56.1° | 60.1° |
C6 | C7 | N7 | C | 135.7° | 150.0° |
C6 | C7 | N7 | HN7 | 44.3° | 30.0° |
H61 | C6 | C7 | C8 | 165.4° | 59.9° |
H61 | C6 | C7 | N7 | 44.0° | 179.9° |
H61 | C6 | C7 | H7 | 76.7° | 60.0° |
H62 | C6 | C7 | C8 | 55.8° | 60.0° |
H62 | C6 | C7 | N7 | 65.5° | 60.0° |
H62 | C6 | C7 | H7 | 173.7° | 179.9° |
C8 | C7 | N7 | H7 | 117.9° | 119.9° |
C7 | C8 | C9 | N8 | 117.2° | 120.1° |
C7 | C8 | C9 | H8 | 121.1° | 119.9° |
C7 | C8 | N8 | H8 | 121.0° | 120.0° |
C7 | C8 | C9 | H91 | 180.0° | 180.0° |
C7 | C8 | C9 | H92 | 54.8° | 60.1° |
C7 | C8 | C9 | H93 | 54.7° | 59.9° |
C8 | C7 | N7 | C | 102.7° | 90.0° |
C8 | C7 | N7 | HN7 | 77.3° | 90.1° |
C7 | C8 | N8 | HN81 | 180.0° | 60.0° |
C7 | C8 | N8 | HN82 | 54.7° | 173.8° |
N7 | C7 | C8 | C9 | 56.8° | 59.9° |
N7 | C7 | C8 | N8 | 63.2° | 180.0° |
N7 | C7 | C8 | H8 | 175.1° | 60.0° |
C7 | N7 | C | HN7 | 180.0° | 180.0° |
C7 | N7 | C | O | 15.4° | 0.0° |
C7 | N7 | C | OXT | 167.6° | 180.0° |
H7 | C7 | C8 | C9 | 177.5° | 60.1° |
H7 | C7 | C8 | N8 | 57.5° | 60.1° |
H7 | C7 | C8 | H8 | 64.2° | 180.0° |
H7 | C7 | N7 | C | 15.2° | 30.0° |
H7 | C7 | N7 | HN7 | 164.8° | 150.0° |
C9 | C8 | N8 | H8 | 118.2° | 119.9° |
C8 | C9 | H91 | H92 | 125.2° | 119.9° |
C8 | C9 | H91 | H93 | 125.2° | 120.1° |
C8 | C9 | H92 | H93 | 117.3° | 120.0° |
C9 | C8 | N8 | HN81 | 59.2° | 60.1° |
C9 | C8 | N8 | HN82 | 66.1° | 53.7° |
N8 | C8 | C9 | H91 | 62.8° | 59.9° |
N8 | C8 | C9 | H92 | 62.4° | 60.0° |
N8 | C8 | C9 | H93 | 171.9° | 180.0° |
C8 | N8 | HN81 | HN82 | 125.3° | 113.8° |
H8 | C8 | C9 | H91 | 58.9° | 60.1° |
H8 | C8 | C9 | H92 | 175.8° | 180.0° |
H8 | C8 | C9 | H93 | 66.3° | 60.1° |
H8 | C8 | N8 | HN81 | 59.0° | 180.0° |
H8 | C8 | N8 | HN82 | 175.7° | 66.2° |
H91 | C9 | H92 | H93 | 117.3° | 120.1° |
N7 | C | O | OXT | 176.9° | 180.0° |
N7 | C | OXT | HXT | 180.0° | 180.0° |
HN7 | N7 | C | O | 164.6° | 180.0° |
HN7 | N7 | C | OXT | 12.4° | 0.0° |
O | C | OXT | HXT | 3.0° | 0.0° |