UB4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CI2 | CI1 | doub | 1.39Å | 1.40Å | Aromatic |
| CI2 | CT2 | sing | 1.38Å | 1.39Å | Aromatic |
| CI1 | CT1 | sing | 1.36Å | 1.38Å | Aromatic |
| CT2 | CZ2 | doub | 1.39Å | 1.40Å | Aromatic |
| CT1 | CZ1 | doub | 1.41Å | 1.41Å | Aromatic |
| CZ2 | CZ1 | sing | 1.40Å | 1.39Å | Aromatic |
| CZ2 | SE1 | sing | 1.76Å | 1.66Å | Aromatic |
| CZ1 | NE1 | sing | 1.35Å | 1.44Å | Aromatic |
| N | CA | sing | 1.47Å | 1.44Å | |
| SE1 | CD | sing | 1.71Å | 1.68Å | Aromatic |
| NE1 | CD | doub | 1.28Å | 1.38Å | Aromatic |
| CD | CG | sing | 1.51Å | 1.52Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| O | C | doub | 1.21Å | 1.19Å | |
| CB | CG | sing | 1.53Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CG | HG1 | sing | 1.09Å | 1.10Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CT1 | HT1 | sing | 1.08Å | 1.08Å | |
| CT2 | HT2 | sing | 1.08Å | 1.08Å | |
| CI1 | HI1 | sing | 1.08Å | 1.08Å | |
| CI2 | HI2 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C | OXT | sing | 1.34Å | 73.49Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CI1 | CI2 | CT2 | 119.8° | 120.1° |
| CI2 | CI1 | CT1 | 121.3° | 120.8° |
| CI2 | CI1 | HI1 | 119.4° | 119.6° |
| CI1 | CI2 | HI2 | 120.1° | 120.0° |
| CI2 | CT2 | CZ2 | 119.3° | 120.0° |
| CI2 | CT2 | HT2 | 120.4° | 120.0° |
| CT2 | CI2 | HI2 | 120.1° | 119.9° |
| CI1 | CT1 | CZ1 | 119.1° | 120.4° |
| CI1 | CT1 | HT1 | 120.5° | 119.8° |
| CT1 | CI1 | HI1 | 119.4° | 119.6° |
| CT2 | CZ2 | CZ1 | 120.8° | 120.3° |
| CT2 | CZ2 | SE1 | 133.3° | 131.8° |
| CZ2 | CT2 | HT2 | 120.4° | 120.0° |
| CT1 | CZ1 | CZ2 | 119.8° | 118.5° |
| CT1 | CZ1 | NE1 | 123.2° | 129.7° |
| CZ1 | CT1 | HT1 | 120.4° | 119.7° |
| CZ1 | CZ2 | SE1 | 105.9° | 107.9° |
| CZ2 | CZ1 | NE1 | 117.0° | 111.8° |
| CZ2 | SE1 | CD | 98.0° | 90.9° |
| CZ1 | NE1 | CD | 108.7° | 117.8° |
| N | CA | C | 110.7° | 109.5° |
| N | CA | CB | 110.1° | 109.5° |
| N | CA | HA | 110.3° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| SE1 | CD | NE1 | 110.5° | 111.5° |
| SE1 | CD | CG | 124.4° | 124.2° |
| NE1 | CD | CG | 125.2° | 124.2° |
| CD | CG | CB | 109.1° | 109.4° |
| CD | CG | HG1 | 109.5° | 109.5° |
| CD | CG | HG2 | 109.6° | 109.5° |
| C | CA | CB | 107.3° | 109.5° |
| CA | C | O | 121.7° | 120.0° |
| C | CA | HA | 109.2° | 109.5° |
| CA | C | OXT | 40.0° | 120.0° |
| CA | CB | CG | 112.1° | 109.5° |
| CB | CA | HA | 109.2° | 109.5° |
| CA | CB | HB1 | 108.8° | 109.4° |
| CA | CB | HB2 | 108.8° | 109.5° |
| O | C | OXT | 159.4° | 120.0° |
| CG | CB | HB1 | 108.8° | 109.5° |
| CG | CB | HB2 | 108.8° | 109.5° |
| CB | CG | HG1 | 109.6° | 109.5° |
| CB | CG | HG2 | 109.6° | 109.5° |
| HB1 | CB | HB2 | 109.5° | 109.4° |
| HG1 | CG | HG2 | 109.5° | 109.5° |
| H | N | H2 | 109.5° | 111.0° |
| C | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CI1 | CI2 | CT2 | HI2 | 180.0° | 179.9° |
| CI2 | CI1 | CT1 | HI1 | 180.0° | 180.0° |
| CI1 | CI2 | CT2 | CZ2 | 0.0° | 0.0° |
| CI2 | CI1 | CT1 | CZ1 | 0.1° | 0.0° |
| CI2 | CI1 | CT1 | HT1 | 179.9° | 179.9° |
| CI1 | CI2 | CT2 | HT2 | 180.0° | 179.9° |
| CT2 | CI2 | CI1 | CT1 | 0.1° | 0.0° |
| CI2 | CT2 | CZ2 | HT2 | 180.0° | 180.0° |
| CI2 | CT2 | CZ2 | CZ1 | 0.1° | 0.0° |
| CI2 | CT2 | CZ2 | SE1 | 180.0° | 179.9° |
| CT2 | CI2 | CI1 | HI1 | 179.9° | 179.9° |
| CI1 | CT1 | CZ1 | HT1 | 180.0° | 179.9° |
| CI1 | CT1 | CZ1 | CZ2 | 0.0° | 0.1° |
| CI1 | CT1 | CZ1 | NE1 | 180.0° | 180.0° |
| CT1 | CI1 | CI2 | HI2 | 179.9° | 180.0° |
| CT2 | CZ2 | CZ1 | CT1 | 0.1° | 0.1° |
| CT2 | CZ2 | CZ1 | SE1 | 179.9° | 179.9° |
| CT2 | CZ2 | CZ1 | NE1 | 179.9° | 180.0° |
| CT2 | CZ2 | SE1 | CD | 179.6° | 179.9° |
| CZ2 | CT2 | CI2 | HI2 | 180.0° | 180.0° |
| CT1 | CZ1 | CZ2 | NE1 | 180.0° | 180.0° |
| CT1 | CZ1 | CZ2 | SE1 | 180.0° | 179.9° |
| CT1 | CZ1 | NE1 | CD | 179.6° | 179.9° |
| CZ1 | CT1 | CI1 | HI1 | 179.9° | 180.0° |
| CZ1 | CZ2 | SE1 | CD | 0.3° | 0.2° |
| CZ2 | CZ1 | NE1 | CD | 0.4° | 0.1° |
| CZ2 | CZ1 | CT1 | HT1 | 180.0° | 180.0° |
| CZ1 | CZ2 | CT2 | HT2 | 179.9° | 180.0° |
| SE1 | CZ2 | CZ1 | NE1 | 0.0° | 0.1° |
| CZ2 | SE1 | CD | NE1 | 0.5° | 0.3° |
| CZ2 | SE1 | CD | CG | 179.1° | 179.9° |
| SE1 | CZ2 | CT2 | HT2 | 0.0° | 0.0° |
| CZ1 | NE1 | CD | SE1 | 0.6° | 0.3° |
| CZ1 | NE1 | CD | CG | 179.2° | 180.0° |
| NE1 | CZ1 | CT1 | HT1 | 0.1° | 0.1° |
| N | CA | C | CB | 120.2° | 120.0° |
| N | CA | C | HA | 121.6° | 120.0° |
| N | CA | CB | HA | 121.2° | 120.0° |
| N | CA | C | O | 40.8° | 19.7° |
| N | CA | CB | CG | 96.4° | 65.0° |
| N | CA | CB | HB1 | 24.0° | 55.1° |
| N | CA | CB | HB2 | 143.2° | 175.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | C | OXT | 126.3° | 160.0° |
| SE1 | CD | NE1 | CG | 178.6° | 179.7° |
| SE1 | CD | CG | CB | 108.0° | 90.3° |
| SE1 | CD | CG | HG1 | 11.9° | 149.7° |
| SE1 | CD | CG | HG2 | 132.0° | 29.7° |
| NE1 | CD | CG | CB | 70.4° | 90.0° |
| NE1 | CD | CG | HG1 | 169.7° | 29.9° |
| NE1 | CD | CG | HG2 | 49.6° | 150.0° |
| CD | CG | CB | CA | 68.9° | 180.0° |
| CD | CG | CB | HG1 | 119.9° | 120.0° |
| CD | CG | CB | HG2 | 119.9° | 120.0° |
| CD | CG | CB | HB1 | 51.5° | 60.0° |
| CD | CG | CB | HB2 | 170.7° | 60.0° |
| CD | CG | HG1 | HG2 | 120.2° | 120.0° |
| C | CA | CB | HA | 118.2° | 120.0° |
| CA | C | O | OXT | 24.1° | 179.7° |
| C | CA | CB | CG | 143.0° | 175.0° |
| C | CA | CB | HB1 | 96.6° | 65.0° |
| C | CA | CB | HB2 | 22.6° | 54.9° |
| C | CA | N | H | 180.0° | 63.9° |
| C | CA | N | H2 | 60.0° | 60.0° |
| CA | C | OXT | HXT | 90.0° | 180.0° |
| CB | CA | C | O | 79.4° | 100.3° |
| CA | CB | CG | HB1 | 120.4° | 120.0° |
| CA | CB | CG | HB2 | 120.4° | 120.0° |
| CA | CB | HB1 | HB2 | 118.8° | 120.0° |
| CA | CB | CG | HG1 | 51.0° | 60.0° |
| CA | CB | CG | HG2 | 171.1° | 60.0° |
| CB | CA | N | H | 61.5° | 176.0° |
| CB | CA | N | H2 | 178.5° | 60.1° |
| CB | CA | C | OXT | 113.5° | 80.0° |
| O | C | CA | HA | 162.4° | 139.7° |
| O | C | OXT | HXT | 90.0° | 0.3° |
| CG | CB | CA | HA | 24.7° | 55.0° |
| CG | CB | HB1 | HB2 | 118.8° | 120.0° |
| CB | CG | HG1 | HG2 | 120.2° | 120.0° |
| HA | CA | CB | HB1 | 145.2° | 175.0° |
| HA | CA | CB | HB2 | 95.7° | 65.0° |
| HA | CA | N | H | 59.0° | 56.0° |
| HA | CA | N | H2 | 61.0° | 180.0° |
| HA | CA | C | OXT | 4.7° | 40.0° |
| HB1 | CB | CG | HG1 | 171.4° | 180.0° |
| HB1 | CB | CG | HG2 | 68.5° | 60.0° |
| HB2 | CB | CG | HG1 | 69.4° | 60.0° |
| HB2 | CB | CG | HG2 | 50.8° | 180.0° |
| HT1 | CT1 | CI1 | HI1 | 0.1° | 0.1° |
| HT2 | CT2 | CI2 | HI2 | 0.0° | 0.0° |
| HI1 | CI1 | CI2 | HI2 | 0.1° | 0.0° |
