JQD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O19 | C18 | doub | 1.21Å | 1.22Å | |
C18 | C17 | sing | 1.52Å | 1.42Å | |
C18 | N14 | sing | 1.35Å | 1.36Å | |
C13 | N14 | sing | 1.49Å | 1.39Å | |
C13 | C08 | sing | 1.55Å | 1.49Å | |
C17 | C16 | sing | 1.55Å | 1.47Å | |
N14 | N15 | sing | 1.37Å | 1.30Å | |
C08 | C09 | sing | 1.52Å | 1.54Å | |
C08 | C07 | sing | 1.54Å | 1.60Å | |
N15 | C16 | sing | 1.48Å | 1.43Å | |
N15 | C07 | sing | 1.48Å | 1.40Å | |
C09 | O10 | sing | 1.43Å | 1.37Å | |
C07 | C06 | sing | 1.50Å | 1.45Å | |
O10 | C11 | sing | 1.36Å | 1.34Å | |
C06 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
C04 | C03 | sing | 1.39Å | 1.37Å | Aromatic |
C03 | O02 | sing | 1.36Å | 1.36Å | |
O02 | C01 | sing | 1.43Å | 1.33Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O19 | C18 | C17 | 131.4° | 126.0° |
O19 | C18 | N14 | 118.9° | 126.0° |
C17 | C18 | N14 | 109.7° | 108.1° |
C18 | C17 | C16 | 101.3° | 102.3° |
C18 | C17 | H172 | 111.5° | 110.9° |
C18 | C17 | H171 | 111.5° | 111.0° |
C18 | N14 | C13 | 129.3° | 142.3° |
C18 | N14 | N15 | 113.0° | 111.9° |
N14 | C13 | C08 | 97.4° | 100.9° |
C13 | N14 | N15 | 117.6° | 105.9° |
N14 | C13 | H132 | 112.4° | 111.1° |
N14 | C13 | H131 | 112.4° | 111.1° |
C13 | C08 | C09 | 112.8° | 110.4° |
C13 | C08 | C07 | 105.1° | 102.1° |
C08 | C13 | H132 | 112.4° | 111.1° |
C08 | C13 | H131 | 112.4° | 111.2° |
C13 | C08 | H081 | 108.9° | 110.3° |
C17 | C16 | N15 | 108.1° | 101.3° |
C16 | C17 | H172 | 111.5° | 110.9° |
C16 | C17 | H171 | 111.4° | 110.8° |
C17 | C16 | H162 | 109.8° | 111.1° |
C17 | C16 | H161 | 109.8° | 111.0° |
N14 | N15 | C16 | 106.1° | 107.4° |
N14 | N15 | C07 | 104.0° | 109.4° |
C09 | C08 | C07 | 113.9° | 112.8° |
C08 | C09 | O10 | 113.6° | 109.9° |
C09 | C08 | H081 | 108.3° | 110.2° |
C08 | C09 | H091 | 108.4° | 109.4° |
C08 | C09 | H092 | 108.4° | 109.4° |
C08 | C07 | N15 | 102.9° | 104.8° |
C08 | C07 | C06 | 115.1° | 112.9° |
C08 | C07 | H071 | 107.8° | 110.7° |
C07 | C08 | H081 | 107.5° | 110.8° |
C16 | N15 | C07 | 122.5° | 111.8° |
N15 | C16 | H162 | 109.8° | 111.1° |
N15 | C16 | H161 | 109.8° | 111.1° |
N15 | C07 | C06 | 110.4° | 108.3° |
N15 | C07 | H071 | 110.6° | 110.0° |
C09 | O10 | C11 | 119.5° | 114.4° |
O10 | C09 | H091 | 108.4° | 109.4° |
O10 | C09 | H092 | 108.4° | 109.4° |
C07 | C06 | C11 | 120.7° | 122.3° |
C07 | C06 | C05 | 122.4° | 118.5° |
C06 | C07 | H071 | 109.8° | 110.0° |
O10 | C11 | C06 | 121.7° | 119.7° |
O10 | C11 | C12 | 116.4° | 119.6° |
C11 | C06 | C05 | 116.5° | 119.1° |
C06 | C11 | C12 | 121.8° | 120.7° |
C06 | C05 | C04 | 123.4° | 120.5° |
C06 | C05 | H051 | 118.3° | 119.7° |
C11 | C12 | C03 | 119.7° | 119.9° |
C11 | C12 | H121 | 120.2° | 120.1° |
C12 | C03 | C04 | 119.1° | 119.6° |
C12 | C03 | O02 | 123.6° | 120.2° |
C03 | C12 | H121 | 120.1° | 120.1° |
C05 | C04 | C03 | 119.4° | 120.2° |
C05 | C04 | H041 | 120.3° | 119.9° |
C04 | C05 | H051 | 118.3° | 119.8° |
C04 | C03 | O02 | 117.3° | 120.2° |
C03 | C04 | H041 | 120.3° | 119.9° |
C03 | O02 | C01 | 119.1° | 117.0° |
O02 | C01 | H011 | 109.5° | 109.5° |
O02 | C01 | H012 | 109.5° | 109.5° |
O02 | C01 | H013 | 109.5° | 109.5° |
H132 | C13 | H131 | 109.5° | 111.1° |
H172 | C17 | H171 | 109.5° | 110.7° |
H011 | C01 | H012 | 109.5° | 109.5° |
H011 | C01 | H013 | 109.5° | 109.4° |
H012 | C01 | H013 | 109.4° | 109.5° |
H091 | C09 | H092 | 109.5° | 109.3° |
H162 | C16 | H161 | 109.5° | 110.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O19 | C18 | C17 | N14 | 177.4° | 180.0° |
O19 | C18 | N14 | C13 | 3.4° | 9.6° |
O19 | C18 | C17 | C16 | 172.8° | 168.5° |
O19 | C18 | N14 | N15 | 179.3° | 172.1° |
O19 | C18 | C17 | H172 | 54.1° | 73.2° |
O19 | C18 | C17 | H171 | 68.5° | 50.2° |
C17 | C18 | N14 | C13 | 178.8° | 170.5° |
C18 | C17 | C16 | H172 | 118.7° | 118.2° |
C18 | C17 | C16 | H171 | 118.7° | 118.4° |
C17 | C18 | N14 | N15 | 2.9° | 7.8° |
C18 | C17 | C16 | N15 | 13.0° | 24.5° |
C18 | C17 | H172 | H171 | 123.8° | 123.7° |
C18 | C17 | C16 | H162 | 106.8° | 93.6° |
C18 | C17 | C16 | H161 | 132.8° | 142.5° |
C18 | N14 | C13 | N15 | 175.8° | 178.4° |
C18 | N14 | C13 | C08 | 140.6° | 136.6° |
N14 | C18 | C17 | C16 | 9.8° | 11.5° |
C18 | N14 | N15 | C16 | 5.8° | 25.3° |
C18 | N14 | N15 | C07 | 136.2° | 146.8° |
C18 | N14 | C13 | H132 | 101.4° | 18.8° |
C18 | N14 | C13 | H131 | 22.6° | 105.4° |
N14 | C18 | C17 | H172 | 128.5° | 106.7° |
N14 | C18 | C17 | H171 | 108.9° | 129.8° |
N14 | C13 | C08 | H132 | 118.0° | 117.8° |
N14 | C13 | C08 | H131 | 118.0° | 117.9° |
N14 | C13 | C08 | C09 | 139.6° | 154.8° |
N14 | C13 | C08 | C07 | 14.9° | 34.7° |
C13 | N14 | N15 | C16 | 170.7° | 153.6° |
C13 | N14 | N15 | C07 | 40.2° | 32.1° |
N14 | C13 | H132 | H131 | 125.6° | 124.2° |
N14 | C13 | C08 | H081 | 100.1° | 83.1° |
C08 | C13 | N14 | N15 | 35.2° | 41.7° |
C13 | C08 | C09 | C07 | 119.8° | 113.5° |
C13 | C08 | C09 | H081 | 120.6° | 122.1° |
C13 | C08 | C07 | H081 | 116.0° | 117.5° |
C13 | C08 | C07 | N15 | 4.3° | 17.2° |
C13 | C08 | C09 | O10 | 93.8° | 62.0° |
C13 | C08 | C07 | C06 | 124.5° | 100.4° |
C08 | C13 | H132 | H131 | 125.6° | 124.3° |
C13 | C08 | C07 | H071 | 112.6° | 135.7° |
C13 | C08 | C09 | H091 | 26.8° | 58.1° |
C13 | C08 | C09 | H092 | 145.6° | 177.8° |
C17 | C16 | N15 | N14 | 12.0° | 30.4° |
C17 | C16 | N15 | H162 | 119.8° | 118.1° |
C17 | C16 | N15 | H161 | 119.8° | 118.0° |
C17 | C16 | N15 | C07 | 130.8° | 150.4° |
C16 | C17 | H172 | H171 | 123.8° | 123.4° |
C17 | C16 | H162 | H161 | 120.6° | 124.0° |
N14 | N15 | C07 | C08 | 23.4° | 8.4° |
N14 | N15 | C16 | C07 | 118.8° | 120.0° |
N14 | N15 | C07 | C06 | 146.8° | 129.1° |
N15 | N14 | C13 | H132 | 82.8° | 159.6° |
N15 | N14 | C13 | H131 | 153.2° | 76.2° |
N14 | N15 | C07 | H071 | 91.6° | 110.6° |
N14 | N15 | C16 | H162 | 107.8° | 87.6° |
N14 | N15 | C16 | H161 | 131.7° | 148.4° |
C09 | C08 | C07 | H081 | 120.0° | 124.0° |
C09 | C08 | C07 | N15 | 119.7° | 135.7° |
C08 | C09 | O10 | H091 | 120.6° | 120.1° |
C08 | C09 | O10 | H092 | 120.6° | 120.2° |
C09 | C08 | C07 | C06 | 0.5° | 18.1° |
C08 | C09 | O10 | C11 | 47.4° | 61.1° |
C09 | C08 | C13 | H132 | 21.6° | 87.3° |
C09 | C08 | C13 | H131 | 102.4° | 37.0° |
C09 | C08 | C07 | H071 | 123.4° | 105.8° |
C08 | C09 | H091 | H092 | 118.1° | 119.8° |
C08 | C07 | N15 | C16 | 143.3° | 127.2° |
C08 | C07 | N15 | C06 | 123.4° | 120.8° |
C08 | C07 | N15 | H071 | 114.9° | 119.0° |
C07 | C08 | C09 | O10 | 26.0° | 51.5° |
C08 | C07 | C06 | H071 | 121.8° | 124.2° |
C08 | C07 | C06 | C11 | 9.9° | 8.8° |
C08 | C07 | C06 | C05 | 162.8° | 171.9° |
C07 | C08 | C13 | H132 | 103.1° | 152.5° |
C07 | C08 | C13 | H131 | 132.9° | 83.2° |
C07 | C08 | C09 | H091 | 146.6° | 171.6° |
C07 | C08 | C09 | H092 | 94.6° | 68.7° |
C16 | N15 | C07 | C06 | 93.4° | 112.0° |
N15 | C16 | C17 | H172 | 131.7° | 93.8° |
N15 | C16 | C17 | H171 | 105.6° | 142.9° |
C16 | N15 | C07 | H071 | 28.3° | 8.2° |
N15 | C16 | H162 | H161 | 120.7° | 124.1° |
N15 | C07 | C06 | H071 | 122.1° | 120.2° |
N15 | C07 | C06 | C11 | 106.1° | 106.8° |
N15 | C07 | C06 | C05 | 81.2° | 72.5° |
N15 | C07 | C08 | H081 | 120.3° | 100.2° |
C07 | N15 | C16 | H162 | 11.0° | 32.4° |
C07 | N15 | C16 | H161 | 109.4° | 91.6° |
C09 | O10 | C11 | C06 | 40.2° | 34.6° |
C09 | O10 | C11 | C12 | 145.0° | 145.1° |
O10 | C09 | C08 | H081 | 145.5° | 175.8° |
O10 | C09 | H091 | H092 | 118.1° | 119.8° |
C07 | C06 | C11 | O10 | 8.4° | 1.7° |
C07 | C06 | C11 | C05 | 173.1° | 179.3° |
C07 | C06 | C11 | C12 | 177.0° | 178.6° |
C07 | C06 | C05 | C04 | 175.3° | 178.9° |
C07 | C06 | C05 | H051 | 4.7° | 1.1° |
C06 | C07 | C08 | H081 | 119.5° | 142.1° |
O10 | C11 | C06 | C12 | 174.5° | 179.7° |
O10 | C11 | C06 | C05 | 178.5° | 179.0° |
O10 | C11 | C12 | C03 | 178.6° | 179.2° |
C11 | O10 | C09 | H091 | 168.0° | 178.8° |
C11 | O10 | C09 | H092 | 73.2° | 59.1° |
O10 | C11 | C12 | H121 | 1.4° | 0.8° |
C06 | C11 | C12 | C03 | 3.8° | 0.5° |
C11 | C06 | C05 | C04 | 2.3° | 0.5° |
C11 | C06 | C05 | H051 | 177.7° | 179.6° |
C11 | C06 | C07 | H071 | 131.8° | 133.0° |
C06 | C11 | C12 | H121 | 176.2° | 179.5° |
C05 | C06 | C11 | C12 | 3.9° | 0.7° |
C06 | C05 | C04 | H051 | 180.0° | 180.0° |
C06 | C05 | C04 | C03 | 0.5° | 0.0° |
C06 | C05 | C04 | H041 | 179.5° | 180.0° |
C05 | C06 | C07 | H071 | 40.9° | 47.7° |
C11 | C12 | C03 | H121 | 180.0° | 180.0° |
C11 | C12 | C03 | C04 | 1.8° | 0.0° |
C11 | C12 | C03 | O02 | 179.8° | 180.0° |
C12 | C03 | C04 | C05 | 0.2° | 0.2° |
C12 | C03 | C04 | O02 | 178.2° | 180.0° |
C12 | C03 | O02 | C01 | 1.4° | 180.0° |
C12 | C03 | C04 | H041 | 179.8° | 179.8° |
C05 | C04 | C03 | H041 | 180.0° | 180.0° |
C05 | C04 | C03 | O02 | 178.4° | 179.8° |
C04 | C03 | O02 | C01 | 179.5° | 0.0° |
C03 | C04 | C05 | H051 | 179.5° | 180.0° |
C04 | C03 | C12 | H121 | 178.2° | 180.0° |
C03 | O02 | C01 | H011 | 180.0° | 60.0° |
C03 | O02 | C01 | H012 | 60.0° | 60.0° |
C03 | O02 | C01 | H013 | 60.0° | 179.9° |
O02 | C03 | C04 | H041 | 1.6° | 0.2° |
O02 | C03 | C12 | H121 | 0.2° | 0.0° |
O02 | C01 | H011 | H012 | 120.0° | 120.0° |
O02 | C01 | H011 | H013 | 120.0° | 120.0° |
O02 | C01 | H012 | H013 | 120.0° | 120.0° |
H132 | C13 | C08 | H081 | 141.9° | 34.7° |
H131 | C13 | C08 | H081 | 17.9° | 159.0° |
H172 | C17 | C16 | H162 | 11.9° | 148.2° |
H172 | C17 | C16 | H161 | 108.5° | 24.2° |
H171 | C17 | C16 | H162 | 134.5° | 24.8° |
H171 | C17 | C16 | H161 | 14.1° | 99.1° |
H011 | C01 | H012 | H013 | 120.0° | 120.0° |
H041 | C04 | C05 | H051 | 0.5° | 0.0° |
H071 | C07 | C08 | H081 | 3.4° | 18.3° |
H081 | C08 | C09 | H091 | 93.9° | 64.1° |
H081 | C08 | C09 | H092 | 25.0° | 55.7° |