B2Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA | OB | sing | 1.43Å | 1.43Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CA | HAA | sing | 1.09Å | 1.10Å | |
| CA | HAB | sing | 1.09Å | 1.10Å | |
| CC | CB | doub | 1.38Å | 1.39Å | Aromatic |
| CB | OB | sing | 1.36Å | 1.36Å | |
| CB | CV | sing | 1.39Å | 1.38Å | Aromatic |
| CD | CC | sing | 1.39Å | 1.38Å | Aromatic |
| CC | HC | sing | 1.08Å | 1.08Å | |
| CE | CD | sing | 1.51Å | 1.50Å | |
| CD | CF | doub | 1.38Å | 1.37Å | Aromatic |
| CT | CE | sing | 1.53Å | 1.50Å | |
| NJ | CE | sing | 1.46Å | 1.33Å | |
| CE | HE | sing | 1.09Å | 1.10Å | |
| CG | CF | sing | 1.51Å | 1.50Å | |
| CF | CU | sing | 1.39Å | 1.38Å | Aromatic |
| CH | CG | sing | 1.53Å | 1.51Å | |
| CG | HG | sing | 1.09Å | 1.10Å | |
| CG | HGA | sing | 1.09Å | 1.10Å | |
| NJ | CH | sing | 1.49Å | 1.34Å | |
| CH | HH | sing | 1.09Å | 1.10Å | |
| CH | HHA | sing | 1.09Å | 1.10Å | |
| CK | NJ | sing | 1.47Å | 1.35Å | |
| CL | CK | sing | 1.53Å | 1.52Å | |
| CK | HK | sing | 1.09Å | 1.10Å | |
| CK | HKA | sing | 1.09Å | 1.10Å | |
| CM | CL | sing | 1.53Å | 1.53Å | |
| CL | CR | sing | 1.53Å | 1.53Å | |
| CL | HL | sing | 1.09Å | 1.10Å | |
| CN | CM | sing | 1.53Å | 1.52Å | |
| CM | HM | sing | 1.09Å | 1.10Å | |
| CM | HMA | sing | 1.09Å | 1.10Å | |
| CO | CN | sing | 1.53Å | 1.49Å | |
| CN | HN | sing | 1.09Å | 1.10Å | |
| CN | HNA | sing | 1.09Å | 1.10Å | |
| CP | CO | sing | 1.53Å | 1.52Å | |
| CO | HO | sing | 1.09Å | 1.10Å | |
| CO | HOA | sing | 1.09Å | 1.10Å | |
| CP | HP | sing | 1.09Å | 1.10Å | |
| CP | HPA | sing | 1.09Å | 1.10Å | |
| CP | HPB | sing | 1.09Å | 1.10Å | |
| NS | CR | sing | 1.47Å | 1.34Å | |
| CR | CT | sing | 1.53Å | 1.54Å | |
| CR | HR | sing | 1.09Å | 1.10Å | |
| NS | HNS | sing | 1.01Å | 1.00Å | |
| NS | HNSA | sing | 1.01Å | 1.00Å | |
| CT | HT | sing | 1.09Å | 1.10Å | |
| CT | HTA | sing | 1.09Å | 1.10Å | |
| CU | CV | doub | 1.38Å | 1.37Å | Aromatic |
| CU | HU | sing | 1.08Å | 1.08Å | |
| CV | OW | sing | 1.36Å | 1.38Å | |
| OW | CZ | sing | 1.43Å | 1.44Å | |
| CZ | HZ | sing | 1.09Å | 1.10Å | |
| CZ | HZA | sing | 1.09Å | 1.10Å | |
| CZ | HZB | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OB | CA | HA | 109.5° | 109.5° |
| OB | CA | HAA | 109.5° | 109.5° |
| OB | CA | HAB | 109.5° | 109.5° |
| CA | OB | CB | 117.9° | 117.0° |
| HA | CA | HAA | 109.5° | 109.5° |
| HA | CA | HAB | 109.5° | 109.5° |
| HAA | CA | HAB | 109.5° | 109.4° |
| CC | CB | OB | 119.0° | 120.2° |
| CC | CB | CV | 120.5° | 119.7° |
| CB | CC | CD | 120.5° | 120.4° |
| CB | CC | HC | 119.7° | 119.8° |
| OB | CB | CV | 120.6° | 120.1° |
| CB | CV | CU | 118.7° | 119.6° |
| CB | CV | OW | 124.3° | 120.2° |
| CD | CC | HC | 119.7° | 119.8° |
| CC | CD | CE | 122.7° | 118.4° |
| CC | CD | CF | 118.7° | 119.9° |
| CE | CD | CF | 118.5° | 121.7° |
| CD | CE | CT | 112.4° | 109.8° |
| CD | CE | NJ | 120.6° | 110.7° |
| CD | CE | HE | 107.5° | 109.2° |
| CD | CF | CG | 119.0° | 121.7° |
| CD | CF | CU | 120.9° | 119.9° |
| CT | CE | NJ | 122.9° | 108.7° |
| CT | CE | HE | 101.9° | 109.2° |
| CE | CT | CR | 113.1° | 109.1° |
| CE | CT | HT | 108.3° | 108.3° |
| CE | CT | HTA | 108.3° | 110.8° |
| NJ | CE | HE | 82.0° | 109.2° |
| CE | NJ | CH | 112.0° | 109.5° |
| CE | NJ | CK | 110.4° | 111.3° |
| CG | CF | CU | 120.1° | 118.4° |
| CF | CG | CH | 109.0° | 110.0° |
| CF | CG | HG | 109.6° | 109.4° |
| CF | CG | HGA | 109.6° | 109.3° |
| CF | CU | CV | 120.7° | 120.4° |
| CF | CU | HU | 119.7° | 119.8° |
| CH | CG | HG | 109.6° | 109.4° |
| CH | CG | HGA | 109.6° | 109.3° |
| CG | CH | NJ | 116.5° | 108.1° |
| CG | CH | HH | 107.2° | 109.6° |
| CG | CH | HHA | 107.2° | 109.6° |
| HG | CG | HGA | 109.3° | 109.4° |
| NJ | CH | HH | 107.2° | 109.5° |
| NJ | CH | HHA | 107.2° | 110.4° |
| CH | NJ | CK | 108.4° | 111.0° |
| HH | CH | HHA | 111.6° | 109.7° |
| NJ | CK | CL | 112.0° | 109.3° |
| NJ | CK | HK | 108.6° | 109.5° |
| NJ | CK | HKA | 108.6° | 109.5° |
| CL | CK | HK | 108.6° | 109.5° |
| CL | CK | HKA | 108.6° | 109.5° |
| CK | CL | CM | 114.0° | 109.5° |
| CK | CL | CR | 112.5° | 109.4° |
| CK | CL | HL | 104.6° | 109.5° |
| HK | CK | HKA | 110.3° | 109.4° |
| CM | CL | CR | 111.3° | 109.5° |
| CM | CL | HL | 106.0° | 109.5° |
| CL | CM | CN | 106.5° | 109.5° |
| CL | CM | HM | 110.5° | 109.4° |
| CL | CM | HMA | 110.5° | 109.5° |
| CR | CL | HL | 107.7° | 109.4° |
| CL | CR | NS | 108.7° | 109.4° |
| CL | CR | CT | 109.9° | 108.5° |
| CL | CR | HR | 110.7° | 109.5° |
| CN | CM | HM | 110.5° | 109.4° |
| CN | CM | HMA | 110.5° | 109.6° |
| CM | CN | CO | 111.0° | 109.4° |
| CM | CN | HN | 109.0° | 109.4° |
| CM | CN | HNA | 109.0° | 109.5° |
| HM | CM | HMA | 108.5° | 109.4° |
| CO | CN | HN | 109.0° | 109.5° |
| CO | CN | HNA | 109.0° | 109.5° |
| CN | CO | CP | 109.2° | 109.4° |
| CN | CO | HO | 109.6° | 109.5° |
| CN | CO | HOA | 109.5° | 109.5° |
| HN | CN | HNA | 110.0° | 109.5° |
| CP | CO | HO | 109.6° | 109.5° |
| CP | CO | HOA | 109.6° | 109.5° |
| CO | CP | HP | 109.5° | 109.5° |
| CO | CP | HPA | 109.4° | 109.5° |
| CO | CP | HPB | 109.5° | 109.5° |
| HO | CO | HOA | 109.4° | 109.5° |
| HP | CP | HPA | 109.5° | 109.5° |
| HP | CP | HPB | 109.5° | 109.5° |
| HPA | CP | HPB | 109.5° | 109.5° |
| NS | CR | CT | 112.2° | 110.4° |
| NS | CR | HR | 108.3° | 109.5° |
| CR | NS | HNS | 109.5° | 110.9° |
| CR | NS | HNSA | 109.5° | 111.0° |
| CT | CR | HR | 107.1° | 109.5° |
| CR | CT | HT | 108.3° | 109.6° |
| CR | CT | HTA | 108.3° | 109.5° |
| HNS | NS | HNSA | 109.4° | 111.0° |
| HT | CT | HTA | 110.6° | 109.6° |
| CV | CU | HU | 119.6° | 119.7° |
| CU | CV | OW | 117.0° | 120.2° |
| CV | OW | CZ | 117.3° | 117.0° |
| OW | CZ | HZ | 109.5° | 109.5° |
| OW | CZ | HZA | 109.4° | 109.5° |
| OW | CZ | HZB | 109.5° | 109.5° |
| HZ | CZ | HZA | 109.5° | 109.5° |
| HZ | CZ | HZB | 109.4° | 109.4° |
| HZA | CZ | HZB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OB | CA | HA | HAA | 120.0° | 120.1° |
| OB | CA | HA | HAB | 120.0° | 120.0° |
| OB | CA | HAA | HAB | 120.0° | 120.0° |
| CA | OB | CB | CC | 17.2° | 0.3° |
| CA | OB | CB | CV | 163.0° | 180.0° |
| HA | CA | HAA | HAB | 120.0° | 120.0° |
| HA | CA | OB | CB | 180.0° | 60.0° |
| HAA | CA | OB | CB | 60.0° | 60.0° |
| HAB | CA | OB | CB | 60.0° | 179.9° |
| CC | CB | OB | CV | 179.8° | 179.7° |
| CB | CC | CD | HC | 180.0° | 180.0° |
| CB | CC | CD | CE | 178.9° | 179.5° |
| CB | CC | CD | CF | 2.6° | 0.2° |
| CC | CB | CV | CU | 0.3° | 0.5° |
| CC | CB | CV | OW | 179.7° | 179.8° |
| OB | CB | CC | CD | 178.4° | 180.0° |
| OB | CB | CC | HC | 1.6° | 0.0° |
| OB | CB | CV | CU | 179.5° | 179.8° |
| OB | CB | CV | OW | 0.1° | 0.1° |
| CV | CB | CC | CD | 1.4° | 0.3° |
| CV | CB | CC | HC | 178.6° | 179.7° |
| CB | CV | CU | CF | 0.5° | 0.5° |
| CB | CV | CU | OW | 179.5° | 179.7° |
| CB | CV | CU | HU | 179.6° | 179.7° |
| CB | CV | OW | CZ | 170.5° | 180.0° |
| CC | CD | CE | CF | 176.2° | 179.7° |
| CC | CD | CE | CT | 14.5° | 41.7° |
| CC | CD | CE | NJ | 172.2° | 161.8° |
| CC | CD | CE | HE | 96.9° | 78.0° |
| CC | CD | CF | CG | 178.7° | 179.4° |
| CC | CD | CF | CU | 2.8° | 0.2° |
| HC | CC | CD | CE | 1.2° | 0.5° |
| HC | CC | CD | CF | 177.4° | 179.8° |
| CD | CE | CT | NJ | 157.1° | 121.3° |
| CD | CE | CT | HE | 114.8° | 119.7° |
| CD | CE | NJ | HE | 105.6° | 120.2° |
| CE | CD | CF | CG | 2.3° | 0.9° |
| CE | CD | CF | CU | 179.2° | 179.5° |
| CD | CE | NJ | CH | 33.8° | 53.3° |
| CD | CE | NJ | CK | 154.8° | 176.5° |
| CD | CE | CT | CR | 169.1° | 177.9° |
| CD | CE | CT | HT | 49.1° | 58.7° |
| CD | CE | CT | HTA | 70.9° | 61.5° |
| CF | CD | CE | CT | 161.8° | 138.6° |
| CF | CD | CE | NJ | 4.0° | 18.5° |
| CF | CD | CE | HE | 86.9° | 101.7° |
| CD | CF | CG | CU | 178.5° | 179.7° |
| CD | CF | CG | CH | 18.2° | 17.3° |
| CD | CF | CG | HG | 101.8° | 102.9° |
| CD | CF | CG | HGA | 138.2° | 137.3° |
| CD | CF | CU | CV | 1.7° | 0.4° |
| CD | CF | CU | HU | 178.3° | 179.8° |
| CT | CE | NJ | HE | 99.0° | 119.0° |
| CT | CE | NJ | CH | 170.8° | 174.1° |
| CT | CE | NJ | CK | 49.9° | 62.8° |
| CE | CT | CR | CL | 28.4° | 58.9° |
| CE | CT | CR | NS | 92.6° | 61.0° |
| CE | CT | CR | HT | 120.0° | 118.4° |
| CE | CT | CR | HTA | 120.0° | 121.3° |
| CE | CT | CR | HR | 148.7° | 178.4° |
| CE | CT | HT | HTA | 118.5° | 121.0° |
| CE | NJ | CH | CG | 58.7° | 71.7° |
| CE | NJ | CH | CK | 122.1° | 123.3° |
| CE | NJ | CH | HH | 178.7° | 169.0° |
| CE | NJ | CH | HHA | 61.4° | 48.2° |
| CE | NJ | CK | CL | 61.1° | 61.9° |
| CE | NJ | CK | HK | 178.9° | 178.1° |
| CE | NJ | CK | HKA | 58.9° | 58.1° |
| NJ | CE | CT | CR | 33.7° | 60.8° |
| NJ | CE | CT | HT | 153.7° | 180.0° |
| NJ | CE | CT | HTA | 86.3° | 59.7° |
| HE | CE | NJ | CH | 71.8° | 66.9° |
| HE | CE | NJ | CK | 49.2° | 56.2° |
| HE | CE | CT | CR | 54.4° | 58.2° |
| HE | CE | CT | HT | 65.6° | 61.0° |
| HE | CE | CT | HTA | 174.4° | 178.8° |
| CF | CG | CH | HG | 120.0° | 120.3° |
| CF | CG | CH | HGA | 120.0° | 120.1° |
| CF | CG | HG | HGA | 120.2° | 119.8° |
| CF | CG | CH | NJ | 50.5° | 50.8° |
| CF | CG | CH | HH | 170.5° | 170.0° |
| CF | CG | CH | HHA | 69.5° | 69.6° |
| CG | CF | CU | CV | 179.8° | 179.3° |
| CG | CF | CU | HU | 0.2° | 0.5° |
| CU | CF | CG | CH | 160.4° | 163.0° |
| CU | CF | CG | HG | 79.7° | 76.8° |
| CU | CF | CG | HGA | 40.4° | 43.0° |
| CF | CU | CV | HU | 180.0° | 179.7° |
| CF | CU | CV | OW | 179.9° | 179.8° |
| CH | CG | HG | HGA | 120.2° | 119.6° |
| CG | CH | NJ | HH | 120.0° | 119.3° |
| CG | CH | NJ | HHA | 120.0° | 119.9° |
| CG | CH | HH | HHA | 117.1° | 120.4° |
| CG | CH | NJ | CK | 179.3° | 165.0° |
| HG | CG | CH | NJ | 69.5° | 69.5° |
| HG | CG | CH | HH | 50.5° | 49.7° |
| HG | CG | CH | HHA | 170.5° | 170.1° |
| HGA | CG | CH | NJ | 170.5° | 170.8° |
| HGA | CG | CH | HH | 69.5° | 70.0° |
| HGA | CG | CH | HHA | 50.5° | 50.4° |
| NJ | CH | HH | HHA | 117.1° | 121.3° |
| CH | NJ | CK | CL | 175.8° | 175.8° |
| CH | NJ | CK | HK | 55.8° | 55.8° |
| CH | NJ | CK | HKA | 64.2° | 64.2° |
| HH | CH | NJ | CK | 59.3° | 45.7° |
| HHA | CH | NJ | CK | 60.7° | 75.1° |
| NJ | CK | CL | HK | 120.0° | 120.0° |
| NJ | CK | CL | HKA | 120.0° | 120.0° |
| NJ | CK | HK | HKA | 119.0° | 120.1° |
| NJ | CK | CL | CM | 171.0° | 179.0° |
| NJ | CK | CL | CR | 61.0° | 58.9° |
| NJ | CK | CL | HL | 55.6° | 61.0° |
| CL | CK | HK | HKA | 119.0° | 120.1° |
| CK | CL | CM | CR | 128.7° | 120.0° |
| CK | CL | CM | HL | 114.5° | 120.1° |
| CK | CL | CR | HL | 114.7° | 119.9° |
| CK | CL | CM | CN | 146.9° | 65.0° |
| CK | CL | CM | HM | 26.9° | 55.0° |
| CK | CL | CM | HMA | 93.1° | 174.9° |
| CK | CL | CR | NS | 81.0° | 62.5° |
| CK | CL | CR | CT | 42.1° | 57.9° |
| CK | CL | CR | HR | 160.2° | 177.4° |
| HK | CK | CL | CM | 51.0° | 61.1° |
| HK | CK | CL | CR | 179.0° | 178.9° |
| HK | CK | CL | HL | 64.3° | 59.0° |
| HKA | CK | CL | CM | 69.0° | 58.9° |
| HKA | CK | CL | CR | 59.0° | 61.1° |
| HKA | CK | CL | HL | 175.6° | 179.0° |
| CM | CL | CR | HL | 115.8° | 120.0° |
| CL | CM | CN | HM | 120.0° | 119.9° |
| CL | CM | CN | HMA | 120.0° | 120.1° |
| CL | CM | HM | HMA | 121.2° | 119.9° |
| CL | CM | CN | CO | 178.9° | 180.0° |
| CL | CM | CN | HN | 58.9° | 60.1° |
| CL | CM | CN | HNA | 61.1° | 60.0° |
| CM | CL | CR | NS | 48.5° | 57.5° |
| CM | CL | CR | CT | 171.6° | 178.0° |
| CM | CL | CR | HR | 70.3° | 62.6° |
| CR | CL | CM | CN | 84.5° | 175.1° |
| CR | CL | CM | HM | 155.5° | 65.0° |
| CR | CL | CM | HMA | 35.5° | 55.0° |
| CL | CR | NS | CT | 121.7° | 119.3° |
| CL | CR | NS | HR | 120.3° | 120.1° |
| CL | CR | CT | HR | 120.3° | 119.5° |
| CL | CR | NS | HNS | 180.0° | 180.0° |
| CL | CR | NS | HNSA | 60.0° | 56.1° |
| CL | CR | CT | HT | 148.4° | 177.3° |
| CL | CR | CT | HTA | 91.6° | 62.4° |
| HL | CL | CM | CN | 32.4° | 55.1° |
| HL | CL | CM | HM | 87.6° | 175.1° |
| HL | CL | CM | HMA | 152.4° | 65.0° |
| HL | CL | CR | NS | 164.3° | 177.5° |
| HL | CL | CR | CT | 72.6° | 62.0° |
| HL | CL | CR | HR | 45.5° | 57.4° |
| CN | CM | HM | HMA | 121.2° | 120.1° |
| CM | CN | CO | HN | 120.0° | 120.0° |
| CM | CN | CO | HNA | 120.0° | 120.0° |
| CM | CN | HN | HNA | 119.4° | 120.0° |
| CM | CN | CO | CP | 178.7° | 180.0° |
| CM | CN | CO | HO | 58.7° | 60.0° |
| CM | CN | CO | HOA | 61.3° | 60.0° |
| HM | CM | CN | CO | 61.1° | 60.0° |
| HM | CM | CN | HN | 178.8° | NaN° |
| HM | CM | CN | HNA | 58.8° | 60.0° |
| HMA | CM | CN | CO | 58.9° | 60.0° |
| HMA | CM | CN | HN | 61.1° | 60.0° |
| HMA | CM | CN | HNA | 178.9° | 180.0° |
| CO | CN | HN | HNA | 119.4° | 120.1° |
| CN | CO | CP | HO | 120.0° | 120.0° |
| CN | CO | CP | HOA | 120.0° | 120.0° |
| CN | CO | HO | HOA | 120.1° | 120.0° |
| CN | CO | CP | HP | 180.0° | 60.0° |
| CN | CO | CP | HPA | 60.0° | 180.0° |
| CN | CO | CP | HPB | 60.0° | 60.0° |
| HN | CN | CO | CP | 61.3° | 60.0° |
| HN | CN | CO | HO | 178.7° | 180.0° |
| HN | CN | CO | HOA | 58.7° | 60.0° |
| HNA | CN | CO | CP | 58.7° | 60.0° |
| HNA | CN | CO | HO | 61.3° | 60.0° |
| HNA | CN | CO | HOA | 178.7° | 180.0° |
| CP | CO | HO | HOA | 120.1° | 120.0° |
| CO | CP | HP | HPA | 120.0° | 120.0° |
| CO | CP | HP | HPB | 120.0° | 120.0° |
| CO | CP | HPA | HPB | 120.0° | 120.0° |
| HO | CO | CP | HP | 60.0° | 60.0° |
| HO | CO | CP | HPA | 180.0° | 60.0° |
| HO | CO | CP | HPB | 60.0° | 180.0° |
| HOA | CO | CP | HP | 60.1° | 180.0° |
| HOA | CO | CP | HPA | 60.0° | 60.0° |
| HOA | CO | CP | HPB | 179.9° | 60.0° |
| HP | CP | HPA | HPB | 120.0° | 120.0° |
| NS | CR | CT | HR | 118.7° | 120.6° |
| CR | NS | HNS | HNSA | 120.0° | 124.0° |
| NS | CR | CT | HT | 27.4° | 57.4° |
| NS | CR | CT | HTA | 147.4° | 177.7° |
| CT | CR | NS | HNS | 58.3° | 60.6° |
| CT | CR | NS | HNSA | 178.3° | 175.4° |
| CR | CT | HT | HTA | 118.5° | 120.2° |
| HR | CR | NS | HNS | 59.7° | 60.0° |
| HR | CR | NS | HNSA | 60.3° | 64.0° |
| HR | CR | CT | HT | 91.3° | 63.2° |
| HR | CR | CT | HTA | 28.7° | 57.1° |
| CU | CV | OW | CZ | 8.9° | 0.3° |
| HU | CU | CV | OW | 0.1° | 0.0° |
| CV | OW | CZ | HZ | 180.0° | 59.9° |
| CV | OW | CZ | HZA | 60.0° | 180.0° |
| CV | OW | CZ | HZB | 60.0° | 59.9° |
| OW | CZ | HZ | HZA | 120.0° | 120.1° |
| OW | CZ | HZ | HZB | 120.0° | 120.0° |
| OW | CZ | HZA | HZB | 120.0° | 120.0° |
| HZ | CZ | HZA | HZB | 120.0° | 119.9° |
