EDT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O20 | C5 | sing | 1.34Å | 1.22Å | |
O20 | H20 | sing | 0.97Å | 0.95Å | |
C5 | O19 | doub | 1.21Å | 1.44Å | |
C5 | C4 | sing | 1.51Å | 1.51Å | |
C4 | N3 | sing | 1.47Å | 1.46Å | |
C4 | H041 | sing | 1.09Å | 1.11Å | |
C4 | H042 | sing | 1.09Å | 1.11Å | |
N3 | C2 | sing | 1.47Å | 1.46Å | |
N3 | C6 | sing | 1.47Å | 1.46Å | |
C2 | C1 | sing | 1.51Å | 1.51Å | |
C2 | H021 | sing | 1.09Å | 1.11Å | |
C2 | H022 | sing | 1.09Å | 1.11Å | |
C1 | O18 | doub | 1.21Å | 1.32Å | |
C1 | O17 | sing | 1.34Å | 1.22Å | |
O17 | H17 | sing | 0.97Å | 0.95Å | |
C6 | C7 | sing | 1.53Å | 1.52Å | |
C6 | H061 | sing | 1.09Å | 1.12Å | |
C6 | H062 | sing | 1.09Å | 1.12Å | |
C7 | N8 | sing | 1.47Å | 1.46Å | |
C7 | H071 | sing | 1.09Å | 1.11Å | |
C7 | H072 | sing | 1.09Å | 1.12Å | |
N8 | C9 | sing | 1.47Å | 1.46Å | |
N8 | C11 | sing | 1.47Å | 1.46Å | |
C9 | C10 | sing | 1.51Å | 1.52Å | |
C9 | H091 | sing | 1.09Å | 1.11Å | |
C9 | H092 | sing | 1.09Å | 1.11Å | |
C10 | O16 | sing | 1.34Å | 1.32Å | |
C10 | O15 | doub | 1.21Å | 1.22Å | |
O16 | H16 | sing | 0.97Å | 0.95Å | |
C11 | C12 | sing | 1.51Å | 1.50Å | |
C11 | H111 | sing | 1.09Å | 1.12Å | |
C11 | H112 | sing | 1.09Å | 1.11Å | |
C12 | O13 | doub | 1.21Å | 1.20Å | |
C12 | O14 | sing | 1.34Å | 1.42Å | |
O14 | H14 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C5 | O20 | H20 | 118.2° | 120.0° |
O20 | C5 | O19 | 118.2° | 120.0° |
O20 | C5 | C4 | 118.0° | 120.0° |
O19 | C5 | C4 | 123.6° | 120.0° |
C5 | C4 | N3 | 105.7° | 109.4° |
C5 | C4 | H041 | 113.6° | 109.5° |
C5 | C4 | H042 | 113.6° | 109.5° |
N3 | C4 | H041 | 113.6° | 109.4° |
N3 | C4 | H042 | 113.6° | 109.5° |
C4 | N3 | C2 | 118.1° | 106.7° |
C4 | N3 | C6 | 115.9° | 106.7° |
H041 | C4 | H042 | 96.9° | 109.5° |
C2 | N3 | C6 | 126.0° | 106.8° |
N3 | C2 | C1 | 103.6° | 109.5° |
N3 | C2 | H021 | 114.4° | 109.5° |
N3 | C2 | H022 | 114.4° | 109.5° |
N3 | C6 | C7 | 115.3° | 109.5° |
N3 | C6 | H061 | 110.1° | 109.4° |
N3 | C6 | H062 | 110.1° | 109.5° |
C1 | C2 | H021 | 114.4° | 109.4° |
C1 | C2 | H022 | 114.4° | 109.4° |
C2 | C1 | O18 | 122.5° | 120.0° |
C2 | C1 | O17 | 120.2° | 120.0° |
H021 | C2 | H022 | 96.1° | 109.5° |
O18 | C1 | O17 | 117.3° | 120.0° |
C1 | O17 | H17 | 120.2° | 120.0° |
C7 | C6 | H061 | 110.1° | 109.5° |
C7 | C6 | H062 | 110.1° | 109.5° |
C6 | C7 | N8 | 114.2° | 109.5° |
C6 | C7 | H071 | 110.5° | 109.5° |
C6 | C7 | H072 | 110.5° | 109.4° |
H061 | C6 | H062 | 100.1° | 109.5° |
N8 | C7 | H071 | 110.5° | 109.5° |
N8 | C7 | H072 | 110.5° | 109.5° |
C7 | N8 | C9 | 123.3° | 106.7° |
C7 | N8 | C11 | 116.7° | 106.7° |
H071 | C7 | H072 | 99.8° | 109.4° |
C9 | N8 | C11 | 117.5° | 106.7° |
N8 | C9 | C10 | 101.3° | 109.5° |
N8 | C9 | H091 | 115.3° | 109.5° |
N8 | C9 | H092 | 115.4° | 109.5° |
N8 | C11 | C12 | 116.4° | 109.4° |
N8 | C11 | H111 | 109.7° | 109.5° |
N8 | C11 | H112 | 109.7° | 109.5° |
C10 | C9 | H091 | 115.3° | 109.5° |
C10 | C9 | H092 | 115.3° | 109.5° |
C9 | C10 | O16 | 117.5° | 120.0° |
C9 | C10 | O15 | 124.6° | 120.0° |
H091 | C9 | H092 | 95.1° | 109.5° |
O16 | C10 | O15 | 117.9° | 120.0° |
C10 | O16 | H16 | 117.6° | 120.0° |
C12 | C11 | H111 | 109.7° | 109.5° |
C12 | C11 | H112 | 109.7° | 109.5° |
C11 | C12 | O13 | 120.7° | 120.0° |
C11 | C12 | O14 | 120.0° | 120.0° |
H111 | C11 | H112 | 100.4° | 109.5° |
O13 | C12 | O14 | 119.2° | 120.0° |
C12 | O14 | H14 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O20 | C5 | O19 | C4 | 175.1° | 180.0° |
O20 | C5 | C4 | N3 | 178.0° | 180.0° |
O20 | C5 | C4 | H041 | 56.7° | 60.1° |
O20 | C5 | C4 | H042 | 52.8° | 60.0° |
H20 | O20 | C5 | O19 | 180.0° | 0.0° |
H20 | O20 | C5 | C4 | 4.6° | 180.0° |
O19 | C5 | C4 | N3 | 2.9° | 0.0° |
O19 | C5 | C4 | H041 | 128.2° | 119.9° |
O19 | C5 | C4 | H042 | 122.3° | 120.0° |
C5 | C4 | N3 | H041 | 125.2° | 120.0° |
C5 | C4 | N3 | H042 | 125.2° | 120.0° |
C5 | C4 | H041 | H042 | 119.5° | 120.0° |
C5 | C4 | N3 | C2 | 100.6° | 66.2° |
C5 | C4 | N3 | C6 | 80.1° | 180.0° |
N3 | C4 | H041 | H042 | 119.5° | 120.0° |
C4 | N3 | C2 | C6 | 179.2° | 113.8° |
C4 | N3 | C2 | C1 | 86.2° | 163.2° |
C4 | N3 | C2 | H021 | 148.5° | 76.8° |
C4 | N3 | C2 | H022 | 39.0° | 43.3° |
C4 | N3 | C6 | C7 | 153.5° | 67.6° |
C4 | N3 | C6 | H061 | 81.2° | 52.4° |
C4 | N3 | C6 | H062 | 28.3° | 172.3° |
H041 | C4 | N3 | C2 | 24.6° | 173.8° |
H041 | C4 | N3 | C6 | 154.7° | 60.0° |
H042 | C4 | N3 | C2 | 134.1° | 53.8° |
H042 | C4 | N3 | C6 | 45.2° | 60.0° |
N3 | C2 | C1 | H021 | 125.2° | 120.0° |
N3 | C2 | C1 | H022 | 125.2° | 120.0° |
N3 | C2 | H021 | H022 | 120.3° | 120.1° |
N3 | C2 | C1 | O18 | 161.6° | 2.0° |
N3 | C2 | C1 | O17 | 18.2° | 178.0° |
C2 | N3 | C6 | C7 | 27.2° | 178.6° |
C2 | N3 | C6 | H061 | 98.1° | 61.4° |
C2 | N3 | C6 | H062 | 152.5° | 58.6° |
C6 | N3 | C2 | C1 | 93.0° | 83.0° |
C6 | N3 | C2 | H021 | 32.2° | 37.0° |
C6 | N3 | C2 | H022 | 141.7° | 157.0° |
N3 | C6 | C7 | H061 | 125.3° | 120.0° |
N3 | C6 | C7 | H062 | 125.3° | 120.0° |
N3 | C6 | H061 | H062 | 115.9° | 119.9° |
N3 | C6 | C7 | N8 | 91.8° | 174.1° |
N3 | C6 | C7 | H071 | 33.5° | 54.0° |
N3 | C6 | C7 | H072 | 143.0° | 65.9° |
C1 | C2 | H021 | H022 | 120.4° | 119.9° |
C2 | C1 | O18 | O17 | 179.8° | 180.0° |
C2 | C1 | O17 | H17 | 180.0° | 179.9° |
H021 | C2 | C1 | O18 | 36.4° | 122.0° |
H021 | C2 | C1 | O17 | 143.4° | 58.0° |
H022 | C2 | C1 | O18 | 73.1° | 118.1° |
H022 | C2 | C1 | O17 | 107.1° | 62.0° |
O18 | C1 | O17 | H17 | 0.1° | 0.0° |
C7 | C6 | H061 | H062 | 115.9° | 120.0° |
C6 | C7 | N8 | H071 | 125.3° | 120.1° |
C6 | C7 | N8 | H072 | 125.2° | 120.0° |
C6 | C7 | H071 | H072 | 116.3° | 120.0° |
C6 | C7 | N8 | C9 | 35.8° | 180.0° |
C6 | C7 | N8 | C11 | 162.4° | 66.2° |
H061 | C6 | C7 | N8 | 142.9° | 66.0° |
H061 | C6 | C7 | H071 | 91.9° | 174.0° |
H061 | C6 | C7 | H072 | 17.6° | 54.0° |
H062 | C6 | C7 | N8 | 33.5° | 54.1° |
H062 | C6 | C7 | H071 | 158.7° | 66.0° |
H062 | C6 | C7 | H072 | 91.8° | 174.1° |
N8 | C7 | H071 | H072 | 116.3° | 120.0° |
C7 | N8 | C9 | C11 | 161.7° | 113.7° |
C7 | N8 | C9 | C10 | 79.2° | 76.2° |
C7 | N8 | C9 | H091 | 46.0° | 43.8° |
C7 | N8 | C9 | H092 | 155.6° | 163.8° |
C7 | N8 | C11 | C12 | 60.8° | 163.9° |
C7 | N8 | C11 | H111 | 64.5° | 76.1° |
C7 | N8 | C11 | H112 | 173.9° | 44.0° |
H071 | C7 | N8 | C9 | 161.1° | 60.0° |
H071 | C7 | N8 | C11 | 37.1° | 173.7° |
H072 | C7 | N8 | C9 | 89.4° | 60.0° |
H072 | C7 | N8 | C11 | 72.4° | 53.7° |
N8 | C9 | C10 | H091 | 125.3° | 120.0° |
N8 | C9 | C10 | H092 | 125.3° | 120.0° |
N8 | C9 | H091 | H092 | 121.2° | 120.0° |
N8 | C9 | C10 | O16 | 161.9° | 175.5° |
N8 | C9 | C10 | O15 | 18.8° | 4.5° |
C9 | N8 | C11 | C12 | 136.3° | 82.4° |
C9 | N8 | C11 | H111 | 98.4° | 37.6° |
C9 | N8 | C11 | H112 | 11.0° | 157.7° |
C11 | N8 | C9 | C10 | 82.5° | 170.1° |
C11 | N8 | C9 | H091 | 152.3° | 69.9° |
C11 | N8 | C9 | H092 | 42.8° | 50.1° |
N8 | C11 | C12 | H111 | 125.3° | 120.0° |
N8 | C11 | C12 | H112 | 125.3° | 120.0° |
N8 | C11 | H111 | H112 | 115.5° | 120.0° |
N8 | C11 | C12 | O13 | 160.4° | 0.0° |
N8 | C11 | C12 | O14 | 23.2° | 180.0° |
C10 | C9 | H091 | H092 | 121.1° | 120.0° |
C9 | C10 | O16 | O15 | 179.3° | 180.0° |
C9 | C10 | O16 | H16 | 180.0° | 180.0° |
H091 | C9 | C10 | O16 | 36.7° | 64.5° |
H091 | C9 | C10 | O15 | 144.1° | 115.5° |
H092 | C9 | C10 | O16 | 72.8° | 55.5° |
H092 | C9 | C10 | O15 | 106.5° | 124.5° |
O15 | C10 | O16 | H16 | 0.7° | 0.0° |
C12 | C11 | H111 | H112 | 115.5° | 120.0° |
C11 | C12 | O13 | O14 | 176.5° | 180.0° |
C11 | C12 | O14 | H14 | 180.0° | 180.0° |
H111 | C11 | C12 | O13 | 35.1° | 120.0° |
H111 | C11 | C12 | O14 | 148.5° | 60.0° |
H112 | C11 | C12 | O13 | 74.4° | 120.0° |
H112 | C11 | C12 | O14 | 102.1° | 60.1° |
O13 | C12 | O14 | H14 | 3.5° | 0.0° |