USC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | SCT | sing | 1.81Å | 1.77Å | |
| OAI | CBX | doub | 1.21Å | 1.21Å | |
| OAJ | CBY | doub | 1.21Å | 1.26Å | |
| OAO | SCT | doub | 1.42Å | 1.52Å | |
| OAP | SCT | doub | 1.42Å | 1.49Å | |
| CBG | CCF | doub | 1.39Å | 1.41Å | Aromatic |
| CBG | CCG | sing | 1.40Å | 1.38Å | Aromatic |
| CBH | CCF | sing | 1.39Å | 1.41Å | Aromatic |
| CBH | CCH | doub | 1.40Å | 1.38Å | Aromatic |
| CBI | CCG | doub | 1.39Å | 1.39Å | Aromatic |
| CBI | CCH | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | CBX | sing | 1.35Å | 1.31Å | |
| O1 | CBY | sing | 1.35Å | 1.34Å | |
| NBU | CCF | sing | 1.40Å | 1.37Å | |
| NBU | SCT | sing | 1.66Å | 1.66Å | |
| CBX | CCG | sing | 1.48Å | 1.54Å | |
| CBY | CCH | sing | 1.48Å | 1.48Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAG | HAGB | sing | 1.09Å | 1.10Å | |
| CBG | HBG | sing | 1.08Å | 1.08Å | |
| CBH | HBH | sing | 1.08Å | 1.08Å | |
| CBI | HBI | sing | 1.08Å | 1.08Å | |
| O2 | HNBR | sing | 0.97Å | 0.95Å | |
| O1 | HNBT | sing | 0.97Å | 0.95Å | |
| NBU | HNBU | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | SCT | OAO | 115.9° | 110.6° |
| CAG | SCT | OAP | 96.7° | 110.5° |
| CAG | SCT | NBU | 120.0° | 104.4° |
| SCT | CAG | HAG | 109.5° | 109.5° |
| SCT | CAG | HAGA | 109.5° | 109.5° |
| SCT | CAG | HAGB | 109.5° | 109.5° |
| OAI | CBX | O2 | 120.2° | 119.9° |
| OAI | CBX | CCG | 121.1° | 120.0° |
| OAJ | CBY | O1 | 128.4° | 120.0° |
| OAJ | CBY | CCH | 121.0° | 120.0° |
| OAO | SCT | OAP | 111.4° | 121.0° |
| OAO | SCT | NBU | 101.7° | 104.3° |
| OAP | SCT | NBU | 111.5° | 104.3° |
| CCF | CBG | CCG | 119.3° | 120.1° |
| CBG | CCF | CBH | 119.3° | 120.2° |
| CBG | CCF | NBU | 122.6° | 119.9° |
| CCF | CBG | HBG | 120.3° | 120.0° |
| CBG | CCG | CBI | 120.9° | 119.9° |
| CBG | CCG | CBX | 118.7° | 120.1° |
| CCG | CBG | HBG | 120.3° | 119.9° |
| CCF | CBH | CCH | 119.7° | 120.1° |
| CBH | CCF | NBU | 118.2° | 119.9° |
| CCF | CBH | HBH | 120.1° | 120.0° |
| CBH | CCH | CBI | 121.0° | 119.9° |
| CBH | CCH | CBY | 119.9° | 120.0° |
| CCH | CBH | HBH | 120.2° | 119.9° |
| CCG | CBI | CCH | 119.6° | 119.9° |
| CBI | CCG | CBX | 120.4° | 120.0° |
| CCG | CBI | HBI | 120.2° | 120.1° |
| CBI | CCH | CBY | 118.8° | 120.0° |
| CCH | CBI | HBI | 120.2° | 120.1° |
| O2 | CBX | CCG | 118.2° | 120.0° |
| CBX | O2 | HNBR | 109.5° | 117.1° |
| O1 | CBY | CCH | 110.2° | 120.0° |
| CBY | O1 | HNBT | 109.5° | 117.0° |
| CCF | NBU | SCT | 121.1° | 120.1° |
| CCF | NBU | HNBU | 106.5° | 120.0° |
| SCT | NBU | HNBU | 106.5° | 120.0° |
| HAG | CAG | HAGA | 109.5° | 109.5° |
| HAG | CAG | HAGB | 109.4° | 109.5° |
| HAGA | CAG | HAGB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | SCT | OAO | OAP | 109.2° | 131.5° |
| CAG | SCT | OAO | NBU | 131.9° | 111.7° |
| CAG | SCT | OAP | NBU | 125.9° | 111.7° |
| CAG | SCT | NBU | CCF | 87.0° | 63.6° |
| SCT | CAG | HAG | HAGA | 120.0° | 120.0° |
| SCT | CAG | HAG | HAGB | 120.0° | 120.0° |
| SCT | CAG | HAGA | HAGB | 120.0° | 120.0° |
| CAG | SCT | NBU | HNBU | 34.6° | 116.5° |
| OAI | CBX | CCG | CBG | 46.0° | 0.1° |
| OAI | CBX | CCG | CBI | 132.1° | 180.0° |
| OAI | CBX | O2 | CCG | 172.5° | 179.9° |
| OAI | CBX | O2 | HNBR | 0.0° | 0.0° |
| OAJ | CBY | CCH | CBH | 20.5° | 0.0° |
| OAJ | CBY | CCH | CBI | 153.7° | 179.9° |
| OAJ | CBY | O1 | CCH | 173.5° | 179.9° |
| OAJ | CBY | O1 | HNBT | 0.0° | 0.1° |
| OAO | SCT | OAP | NBU | 112.8° | 116.8° |
| OAO | SCT | NBU | CCF | 143.6° | 179.7° |
| OAO | SCT | CAG | HAG | 180.0° | 54.9° |
| OAO | SCT | CAG | HAGA | 60.0° | 174.9° |
| OAO | SCT | CAG | HAGB | 60.0° | 65.1° |
| OAO | SCT | NBU | HNBU | 94.8° | 0.4° |
| OAP | SCT | NBU | CCF | 24.8° | 52.4° |
| OAP | SCT | CAG | HAG | 62.3° | 168.4° |
| OAP | SCT | CAG | HAGA | 177.7° | 48.4° |
| OAP | SCT | CAG | HAGB | 57.7° | 71.6° |
| OAP | SCT | NBU | HNBU | 146.4° | 127.5° |
| CCF | CBG | CCG | HBG | 180.0° | 179.8° |
| CBG | CCF | CBH | NBU | 179.7° | 179.9° |
| CBG | CCF | CBH | CCH | 1.5° | 0.1° |
| CCF | CBG | CCG | CBI | 1.1° | 0.0° |
| CBG | CCF | NBU | SCT | 31.6° | 104.9° |
| CCF | CBG | CCG | CBX | 179.2° | 180.0° |
| CBG | CCF | CBH | HBH | 178.5° | 180.0° |
| CBG | CCF | NBU | HNBU | 90.1° | 75.2° |
| CCG | CBG | CCF | CBH | 0.1° | 0.1° |
| CBG | CCG | CBI | CBX | 178.1° | 180.0° |
| CBG | CCG | CBI | CCH | 3.3° | 0.0° |
| CBG | CCG | CBX | O2 | 141.5° | 180.0° |
| CCG | CBG | CCF | NBU | 179.5° | 180.0° |
| CBG | CCG | CBI | HBI | 176.7° | 180.0° |
| CCF | CBH | CCH | HBH | 180.0° | 180.0° |
| CCF | CBH | CCH | CBI | 3.7° | 0.0° |
| CBH | CCF | NBU | SCT | 148.1° | 75.1° |
| CCF | CBH | CCH | CBY | 177.8° | 179.9° |
| CBH | CCF | CBG | HBG | 179.8° | 179.7° |
| CBH | CCF | NBU | HNBU | 90.3° | 104.8° |
| CBH | CCH | CBI | CCG | 4.7° | 0.0° |
| CBH | CCH | CBI | CBY | 174.1° | 180.0° |
| CBH | CCH | CBY | O1 | 165.5° | 179.9° |
| CCH | CBH | CCF | NBU | 178.2° | 180.0° |
| CBH | CCH | CBI | HBI | 175.3° | 180.0° |
| CCG | CBI | CCH | HBI | 180.0° | 180.0° |
| CBI | CCG | CBX | O2 | 40.3° | 0.0° |
| CCG | CBI | CCH | CBY | 178.8° | 180.0° |
| CBI | CCG | CBG | HBG | 178.9° | 179.8° |
| CBI | CCH | CBY | O1 | 20.3° | 0.0° |
| CCH | CBI | CCG | CBX | 178.6° | 179.9° |
| CBI | CCH | CBH | HBH | 176.3° | 180.0° |
| CCF | NBU | SCT | HNBU | 121.6° | 179.9° |
| NBU | CCF | CBG | HBG | 0.5° | 0.2° |
| NBU | CCF | CBH | HBH | 1.8° | 0.0° |
| NBU | SCT | CAG | HAG | 57.3° | 56.8° |
| NBU | SCT | CAG | HAGA | 62.7° | 63.2° |
| NBU | SCT | CAG | HAGB | 177.3° | 176.8° |
| CBX | CCG | CBG | HBG | 0.8° | 0.2° |
| CBX | CCG | CBI | HBI | 1.4° | 0.0° |
| CCG | CBX | O2 | HNBR | 172.5° | 179.9° |
| CBY | CCH | CBH | HBH | 2.2° | 0.0° |
| CBY | CCH | CBI | HBI | 1.2° | 0.1° |
| CCH | CBY | O1 | HNBT | 173.5° | 180.0° |
| HAG | CAG | HAGA | HAGB | 120.0° | 120.0° |
