JQ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBV | CBU | doub | 1.27Å | 1.38Å | |
| CBV | CBW | sing | 1.46Å | 1.43Å | |
| CBU | CBT | sing | 1.47Å | 1.42Å | |
| CBQ | CBP | sing | 1.53Å | 1.53Å | |
| CBX | CBW | sing | 1.53Å | 1.50Å | |
| CBX | CBY | sing | 1.55Å | 1.50Å | |
| CBW | CBG | sing | 1.51Å | 1.56Å | |
| CBP | CBS | sing | 1.53Å | 1.51Å | |
| CBP | CBR | sing | 1.53Å | 1.54Å | |
| CBS | CBT | sing | 1.53Å | 1.54Å | |
| CBT | NBJ | sing | 1.43Å | 1.50Å | |
| CBY | NBF | sing | 1.49Å | 1.49Å | |
| NBJ | CBK | sing | 1.47Å | 1.47Å | |
| NBJ | CBH | sing | 1.31Å | 1.33Å | |
| CBK | CBL | sing | 1.51Å | 1.47Å | |
| CBG | CBH | sing | 1.45Å | 1.46Å | |
| CBG | NBF | sing | 1.47Å | 1.47Å | |
| CBH | OBI | doub | 1.21Å | 1.25Å | |
| O | CBL | sing | 1.34Å | 1.35Å | |
| O | C | sing | 1.45Å | 1.40Å | |
| CBL | OBO | doub | 1.21Å | 1.22Å | |
| CBG | HBG | sing | 1.09Å | 1.10Å | |
| CBK | HZS | sing | 1.09Å | 1.10Å | |
| CBK | HBK | sing | 1.09Å | 1.10Å | |
| CBP | HBP | sing | 1.09Å | 1.10Å | |
| CBQ | HZV | sing | 1.09Å | 1.10Å | |
| CBQ | HZW | sing | 1.09Å | 1.10Å | |
| CBQ | HBQ | sing | 1.09Å | 1.10Å | |
| CBR | HBR | sing | 1.09Å | 1.10Å | |
| CBR | HZX | sing | 1.09Å | 1.10Å | |
| CBR | HZY | sing | 1.09Å | 1.10Å | |
| CBS | HBS | sing | 1.09Å | 1.10Å | |
| CBS | HZZ | sing | 1.09Å | 1.10Å | |
| CBT | HBT | sing | 1.09Å | 1.10Å | |
| CBU | HBU | sing | 1.08Å | 1.08Å | |
| CBV | HBV | sing | 1.08Å | 1.08Å | |
| CBW | HBW | sing | 1.09Å | 1.10Å | |
| CBX | HBX | sing | 1.09Å | 1.10Å | |
| CBX | HZ0 | sing | 1.09Å | 1.10Å | |
| CBY | HZ1 | sing | 1.09Å | 1.10Å | |
| CBY | HBY | sing | 1.09Å | 1.10Å | |
| NBF | H4 | sing | 1.01Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBU | CBV | CBW | 125.9° | 129.2° |
| CBV | CBU | CBT | 126.8° | 134.9° |
| CBV | CBU | HBU | 116.6° | 112.6° |
| CBU | CBV | HBV | 117.0° | 115.4° |
| CBV | CBW | CBX | 115.8° | 117.3° |
| CBV | CBW | CBG | 113.9° | 117.0° |
| CBW | CBV | HBV | 117.1° | 115.5° |
| CBV | CBW | HBW | 108.8° | 106.5° |
| CBU | CBT | CBS | 112.0° | 107.4° |
| CBU | CBT | NBJ | 113.4° | 119.5° |
| CBU | CBT | HBT | 107.7° | 107.4° |
| CBT | CBU | HBU | 116.6° | 112.6° |
| CBQ | CBP | CBS | 110.9° | 109.5° |
| CBQ | CBP | CBR | 107.6° | 109.5° |
| CBQ | CBP | HBP | 108.3° | 109.5° |
| CBP | CBQ | HZV | 109.5° | 109.5° |
| CBP | CBQ | HZW | 109.5° | 109.5° |
| CBP | CBQ | HBQ | 109.5° | 109.5° |
| CBW | CBX | CBY | 101.1° | 103.9° |
| CBX | CBW | CBG | 102.8° | 103.7° |
| CBX | CBW | HBW | 107.9° | 105.3° |
| CBW | CBX | HBX | 111.5° | 110.5° |
| CBW | CBX | HZ0 | 111.5° | 110.5° |
| CBX | CBY | NBF | 102.8° | 107.1° |
| CBY | CBX | HBX | 111.5° | 110.6° |
| CBY | CBX | HZ0 | 111.5° | 110.5° |
| CBX | CBY | HZ1 | 111.1° | 109.9° |
| CBX | CBY | HBY | 111.1° | 109.9° |
| CBW | CBG | CBH | 104.1° | 118.1° |
| CBW | CBG | NBF | 101.4° | 104.9° |
| CBW | CBG | HBG | 110.8° | 103.3° |
| CBG | CBW | HBW | 107.2° | 106.0° |
| CBS | CBP | CBR | 113.1° | 109.5° |
| CBP | CBS | CBT | 113.4° | 109.5° |
| CBS | CBP | HBP | 108.6° | 109.5° |
| CBP | CBS | HBS | 108.5° | 109.5° |
| CBP | CBS | HZZ | 108.5° | 109.5° |
| CBR | CBP | HBP | 108.2° | 109.5° |
| CBP | CBR | HBR | 109.5° | 109.5° |
| CBP | CBR | HZX | 109.5° | 109.4° |
| CBP | CBR | HZY | 109.5° | 109.4° |
| CBS | CBT | NBJ | 110.4° | 107.4° |
| CBT | CBS | HBS | 108.5° | 109.4° |
| CBT | CBS | HZZ | 108.5° | 109.4° |
| CBS | CBT | HBT | 106.2° | 107.1° |
| CBT | NBJ | CBK | 119.2° | 114.0° |
| CBT | NBJ | CBH | 119.9° | 131.9° |
| NBJ | CBT | HBT | 106.7° | 107.4° |
| CBY | NBF | CBG | 110.7° | 104.7° |
| NBF | CBY | HZ1 | 111.1° | 109.9° |
| NBF | CBY | HBY | 111.1° | 109.9° |
| CBY | NBF | H4 | 109.2° | 111.0° |
| CBK | NBJ | CBH | 120.1° | 114.1° |
| NBJ | CBK | CBL | 113.5° | 109.4° |
| NBJ | CBK | HZS | 108.4° | 109.5° |
| NBJ | CBK | HBK | 108.4° | 109.5° |
| NBJ | CBH | CBG | 117.4° | 130.2° |
| NBJ | CBH | OBI | 119.8° | 114.9° |
| CBK | CBL | O | 109.4° | 120.0° |
| CBK | CBL | OBO | 121.4° | 120.0° |
| CBL | CBK | HZS | 108.4° | 109.5° |
| CBL | CBK | HBK | 108.5° | 109.4° |
| CBH | CBG | NBF | 115.4° | 119.7° |
| CBG | CBH | OBI | 121.6° | 114.9° |
| CBH | CBG | HBG | 112.2° | 104.8° |
| NBF | CBG | HBG | 112.0° | 104.0° |
| CBG | NBF | H4 | 109.1° | 111.0° |
| CBL | O | C | 111.8° | 117.0° |
| O | CBL | OBO | 129.0° | 120.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.4° |
| O | C | H3 | 109.5° | 109.4° |
| HZS | CBK | HBK | 109.5° | 109.5° |
| HZV | CBQ | HZW | 109.4° | 109.5° |
| HZV | CBQ | HBQ | 109.4° | 109.4° |
| HZW | CBQ | HBQ | 109.5° | 109.5° |
| HBR | CBR | HZX | 109.5° | 109.5° |
| HBR | CBR | HZY | 109.5° | 109.5° |
| HZX | CBR | HZY | 109.5° | 109.5° |
| HBS | CBS | HZZ | 109.4° | 109.5° |
| HBX | CBX | HZ0 | 109.5° | 110.6° |
| HZ1 | CBY | HBY | 109.4° | 110.0° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CBU | CBV | CBW | HBV | 180.0° | 180.0° |
| CBV | CBU | CBT | HBU | 180.0° | 180.0° |
| CBU | CBV | CBW | CBX | 139.7° | 164.4° |
| CBU | CBV | CBW | CBG | 20.9° | 40.2° |
| CBV | CBU | CBT | CBS | 164.2° | 120.7° |
| CBV | CBU | CBT | NBJ | 38.4° | 1.9° |
| CBV | CBU | CBT | HBT | 79.4° | 124.4° |
| CBU | CBV | CBW | HBW | 98.7° | 78.0° |
| CBW | CBV | CBU | CBT | 3.2° | 11.3° |
| CBV | CBW | CBX | CBG | 124.8° | 130.7° |
| CBV | CBW | CBX | HBW | 122.1° | 118.2° |
| CBV | CBW | CBX | CBY | 170.8° | 153.7° |
| CBV | CBW | CBG | HBW | 120.4° | 118.5° |
| CBV | CBW | CBG | CBH | 80.1° | 54.3° |
| CBV | CBW | CBG | NBF | 159.8° | 169.4° |
| CBV | CBW | CBG | HBG | 40.7° | 60.8° |
| CBW | CBV | CBU | HBU | 176.7° | 168.7° |
| CBV | CBW | CBX | HBX | 70.6° | 87.6° |
| CBV | CBW | CBX | HZ0 | 52.2° | 35.1° |
| CBU | CBT | CBS | CBP | 71.5° | 56.1° |
| CBU | CBT | CBS | NBJ | 127.4° | 129.7° |
| CBU | CBT | CBS | HBT | 117.3° | 115.1° |
| CBU | CBT | NBJ | HBT | 118.4° | 122.6° |
| CBU | CBT | NBJ | CBK | 99.5° | 178.8° |
| CBU | CBT | NBJ | CBH | 69.9° | 1.3° |
| CBU | CBT | CBS | HBS | 167.9° | 176.1° |
| CBU | CBT | CBS | HZZ | 49.1° | 63.9° |
| CBT | CBU | CBV | HBV | 176.8° | 168.7° |
| CBQ | CBP | CBS | CBR | 120.9° | 120.0° |
| CBQ | CBP | CBS | HBP | 118.9° | 120.0° |
| CBQ | CBP | CBR | HBP | 116.9° | 120.0° |
| CBQ | CBP | CBS | CBT | 155.8° | 176.2° |
| CBP | CBQ | HZV | HZW | 120.0° | 120.0° |
| CBP | CBQ | HZV | HBQ | 120.0° | 119.9° |
| CBP | CBQ | HZW | HBQ | 120.0° | 120.0° |
| CBQ | CBP | CBR | HBR | 180.0° | 65.9° |
| CBQ | CBP | CBR | HZX | 60.0° | 174.1° |
| CBQ | CBP | CBR | HZY | 60.0° | 54.1° |
| CBQ | CBP | CBS | HBS | 83.6° | 63.8° |
| CBQ | CBP | CBS | HZZ | 35.2° | 56.3° |
| CBW | CBX | CBY | HBX | 118.6° | 118.6° |
| CBW | CBX | CBY | HZ0 | 118.6° | 118.6° |
| CBX | CBW | CBG | HBW | 113.6° | 110.6° |
| CBW | CBX | CBY | NBF | 39.9° | 0.3° |
| CBX | CBW | CBG | CBH | 153.9° | 174.8° |
| CBX | CBW | CBG | NBF | 33.7° | 38.5° |
| CBX | CBW | CBG | HBG | 85.3° | 70.1° |
| CBX | CBW | CBV | HBV | 40.3° | 15.6° |
| CBW | CBX | HBX | HZ0 | 123.9° | 122.7° |
| CBW | CBX | CBY | HZ1 | 79.1° | 119.1° |
| CBW | CBX | CBY | HBY | 158.8° | 119.7° |
| CBY | CBX | CBW | CBG | 46.0° | 23.1° |
| CBX | CBY | NBF | HZ1 | 118.9° | 119.4° |
| CBX | CBY | NBF | HBY | 118.9° | 119.4° |
| CBX | CBY | NBF | CBG | 19.2° | 23.4° |
| CBY | CBX | CBW | HBW | 67.1° | 88.1° |
| CBY | CBX | HBX | HZ0 | 123.9° | 122.8° |
| CBX | CBY | HZ1 | HBY | 123.1° | 121.2° |
| CBX | CBY | NBF | H4 | 139.4° | 96.5° |
| CBW | CBG | NBF | CBY | 8.9° | 38.5° |
| CBW | CBG | CBH | NBJ | 72.3° | 42.5° |
| CBW | CBG | CBH | NBF | 110.2° | 129.8° |
| CBW | CBG | CBH | HBG | 119.8° | 114.2° |
| CBW | CBG | NBF | HBG | 118.1° | 108.1° |
| CBW | CBG | CBH | OBI | 95.2° | 137.5° |
| CBG | CBW | CBV | HBV | 159.1° | 139.8° |
| CBG | CBW | CBX | HBX | 164.6° | 141.7° |
| CBG | CBW | CBX | HZ0 | 72.6° | 95.5° |
| CBW | CBG | NBF | H4 | 111.3° | 81.3° |
| CBS | CBP | CBR | HBP | 120.4° | 120.0° |
| CBP | CBS | CBT | HBS | 120.6° | 120.0° |
| CBP | CBS | CBT | HZZ | 120.6° | 120.0° |
| CBP | CBS | CBT | NBJ | 161.1° | 174.2° |
| CBS | CBP | CBQ | HZV | 180.0° | 60.0° |
| CBS | CBP | CBQ | HZW | 60.0° | 180.0° |
| CBS | CBP | CBQ | HBQ | 60.0° | 59.9° |
| CBS | CBP | CBR | HBR | 57.3° | 54.1° |
| CBS | CBP | CBR | HZX | 177.3° | 66.0° |
| CBS | CBP | CBR | HZY | 62.8° | 174.1° |
| CBP | CBS | HBS | HZZ | 118.2° | 120.1° |
| CBP | CBS | CBT | HBT | 45.8° | 59.1° |
| CBR | CBP | CBS | CBT | 83.2° | 63.8° |
| CBR | CBP | CBQ | HZV | 55.9° | 60.0° |
| CBR | CBP | CBQ | HZW | 175.9° | 60.0° |
| CBR | CBP | CBQ | HBQ | 64.1° | 179.9° |
| CBP | CBR | HBR | HZX | 120.0° | 120.0° |
| CBP | CBR | HBR | HZY | 120.0° | 120.0° |
| CBP | CBR | HZX | HZY | 120.0° | 119.9° |
| CBR | CBP | CBS | HBS | 37.3° | 56.2° |
| CBR | CBP | CBS | HZZ | 156.2° | 176.2° |
| CBS | CBT | NBJ | HBT | 115.0° | 114.9° |
| CBS | CBT | NBJ | CBK | 27.1° | 56.2° |
| CBS | CBT | NBJ | CBH | 163.5° | 123.8° |
| CBT | CBS | CBP | HBP | 36.9° | 56.3° |
| CBT | CBS | HBS | HZZ | 118.2° | 119.9° |
| CBS | CBT | CBU | HBU | 15.8° | 59.3° |
| CBT | NBJ | CBK | CBH | 169.4° | 180.0° |
| CBT | NBJ | CBK | CBL | 125.3° | 95.6° |
| CBT | NBJ | CBH | CBG | 9.7° | 12.9° |
| CBT | NBJ | CBH | OBI | 177.4° | 167.1° |
| CBT | NBJ | CBK | HZS | 4.7° | 24.4° |
| CBT | NBJ | CBK | HBK | 114.1° | 144.5° |
| NBJ | CBT | CBS | HBS | 40.5° | 54.2° |
| NBJ | CBT | CBS | HZZ | 78.3° | 65.8° |
| NBJ | CBT | CBU | HBU | 141.7° | 178.1° |
| CBY | NBF | CBG | CBH | 120.7° | 174.0° |
| CBY | NBF | CBG | H4 | 120.2° | 119.9° |
| CBY | NBF | CBG | HBG | 109.3° | 69.6° |
| NBF | CBY | CBX | HBX | 158.5° | 118.9° |
| NBF | CBY | CBX | HZ0 | 78.8° | 118.3° |
| NBF | CBY | HZ1 | HBY | 123.1° | 121.2° |
| NBJ | CBK | CBL | HZS | 120.6° | 120.0° |
| NBJ | CBK | CBL | HBK | 120.6° | 119.9° |
| CBK | NBJ | CBH | CBG | 159.6° | 167.0° |
| CBK | NBJ | CBH | OBI | 8.1° | 12.9° |
| NBJ | CBK | CBL | O | 154.7° | 174.8° |
| NBJ | CBK | CBL | OBO | 29.4° | 5.2° |
| NBJ | CBK | HZS | HBK | 118.1° | 120.0° |
| CBK | NBJ | CBT | HBT | 142.1° | 58.7° |
| CBH | NBJ | CBK | CBL | 65.4° | 84.5° |
| NBJ | CBH | CBG | OBI | 167.4° | 180.0° |
| NBJ | CBH | CBG | NBF | 177.6° | 172.2° |
| NBJ | CBH | CBG | HBG | 47.6° | 71.7° |
| CBH | NBJ | CBK | HZS | 174.0° | 155.5° |
| CBH | NBJ | CBK | HBK | 55.2° | 35.4° |
| CBH | NBJ | CBT | HBT | 48.5° | 121.3° |
| CBK | CBL | O | OBO | 175.5° | 180.0° |
| CBK | CBL | O | C | 148.9° | 180.0° |
| CBL | CBK | HZS | HBK | 118.2° | 120.0° |
| CBH | CBG | NBF | HBG | 130.1° | 116.4° |
| CBH | CBG | CBW | HBW | 40.3° | 64.2° |
| CBH | CBG | NBF | H4 | 0.5° | 54.1° |
| NBF | CBG | CBH | OBI | 15.0° | 7.8° |
| NBF | CBG | CBW | HBW | 79.8° | 72.1° |
| CBG | NBF | CBY | HZ1 | 99.7° | 142.8° |
| CBG | NBF | CBY | HBY | 138.2° | 96.0° |
| OBI | CBH | CBG | HBG | 145.0° | 108.2° |
| O | CBL | CBK | HZS | 84.7° | 54.7° |
| O | CBL | CBK | HBK | 34.1° | 65.3° |
| CBL | O | C | H2 | 180.0° | 60.0° |
| CBL | O | C | H1 | 60.0° | 60.1° |
| CBL | O | C | H3 | 60.0° | 180.0° |
| C | O | CBL | OBO | 35.6° | 0.0° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 119.9° |
| OBO | CBL | CBK | HZS | 91.2° | 125.2° |
| OBO | CBL | CBK | HBK | 150.0° | 114.7° |
| HBG | CBG | CBW | HBW | 161.1° | 179.3° |
| HBG | CBG | NBF | H4 | 130.6° | 170.5° |
| HBP | CBP | CBQ | HZV | 60.9° | 179.9° |
| HBP | CBP | CBQ | HZW | 59.1° | 60.0° |
| HBP | CBP | CBQ | HBQ | 179.1° | 60.0° |
| HBP | CBP | CBR | HBR | 63.1° | 174.1° |
| HBP | CBP | CBR | HZX | 56.9° | 54.1° |
| HBP | CBP | CBR | HZY | 176.9° | 65.9° |
| HBP | CBP | CBS | HBS | 157.5° | 176.2° |
| HBP | CBP | CBS | HZZ | 83.7° | 63.7° |
| HZV | CBQ | HZW | HBQ | 119.9° | 119.9° |
| HBR | CBR | HZX | HZY | 120.0° | 120.1° |
| HBS | CBS | CBT | HBT | 74.8° | 61.0° |
| HZZ | CBS | CBT | HBT | 166.4° | 179.1° |
| HBT | CBT | CBU | HBU | 100.5° | 55.6° |
| HBU | CBU | CBV | HBV | 3.3° | 11.3° |
| HBV | CBV | CBW | HBW | 81.3° | 102.0° |
| HBW | CBW | CBX | HBX | 51.5° | 30.6° |
| HBW | CBW | CBX | HZ0 | 174.3° | 153.3° |
| HBX | CBX | CBY | HZ1 | 39.6° | 0.5° |
| HBX | CBX | CBY | HBY | 82.5° | 121.7° |
| HZ0 | CBX | CBY | HZ1 | 162.3° | 122.3° |
| HZ0 | CBX | CBY | HBY | 40.2° | 1.1° |
| HZ1 | CBY | NBF | H4 | 20.4° | 22.9° |
| HBY | CBY | NBF | H4 | 101.7° | 144.1° |
| H2 | C | H1 | H3 | 120.0° | 120.1° |
