5UE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C11 | sing | 1.51Å | 1.53Å | |
| C09 | C08 | doub | 1.36Å | 1.38Å | Aromatic |
| C09 | S10 | sing | 1.71Å | 1.73Å | Aromatic |
| C11 | C08 | sing | 1.46Å | 1.52Å | |
| C11 | O12 | doub | 1.21Å | 1.19Å | |
| C08 | N07 | sing | 1.34Å | 1.32Å | Aromatic |
| S10 | C06 | sing | 1.76Å | 1.73Å | Aromatic |
| N07 | C06 | doub | 1.29Å | 1.32Å | Aromatic |
| C06 | N05 | sing | 1.39Å | 1.45Å | |
| O04 | C03 | doub | 1.21Å | 1.18Å | |
| N14 | C02 | sing | 1.47Å | 1.45Å | |
| C03 | N05 | sing | 1.35Å | 1.45Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| N05 | H8 | sing | 0.97Å | 1.00Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| N14 | H10 | sing | 1.01Å | 1.00Å | |
| N14 | H11 | sing | 1.01Å | 1.00Å | |
| N14 | H12 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C11 | C08 | 120.1° | 120.0° |
| C13 | C11 | O12 | 121.2° | 120.0° |
| C11 | C13 | H1 | 109.5° | 109.5° |
| C11 | C13 | H2 | 109.5° | 109.5° |
| C11 | C13 | H3 | 109.5° | 109.5° |
| C08 | C09 | S10 | 103.8° | 109.1° |
| C09 | C08 | C11 | 123.2° | 122.7° |
| C09 | C08 | N07 | 116.8° | 114.6° |
| C08 | C09 | H9 | 128.1° | 125.5° |
| C09 | S10 | C06 | 95.5° | 90.8° |
| S10 | C09 | H9 | 128.1° | 125.5° |
| C08 | C11 | O12 | 118.7° | 120.0° |
| C11 | C08 | N07 | 120.0° | 122.7° |
| C08 | N07 | C06 | 118.0° | 115.8° |
| S10 | C06 | N07 | 105.8° | 109.8° |
| S10 | C06 | N05 | 129.5° | 125.1° |
| N07 | C06 | N05 | 124.7° | 125.1° |
| C06 | N05 | C03 | 123.8° | 120.0° |
| C06 | N05 | H8 | 118.1° | 120.0° |
| O04 | C03 | N05 | 121.2° | 120.0° |
| O04 | C03 | C02 | 120.0° | 120.0° |
| N14 | C02 | C03 | 109.4° | 109.5° |
| N14 | C02 | C01 | 110.2° | 109.5° |
| N14 | C02 | H7 | 110.0° | 109.4° |
| C02 | N14 | H10 | 109.5° | 109.5° |
| C02 | N14 | H11 | 109.5° | 109.5° |
| C02 | N14 | H12 | 109.5° | 109.5° |
| N05 | C03 | C02 | 118.8° | 120.0° |
| C03 | N05 | H8 | 118.1° | 120.0° |
| C03 | C02 | C01 | 109.3° | 109.5° |
| C03 | C02 | H7 | 109.0° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C01 | C02 | H7 | 109.0° | 109.5° |
| H1 | C13 | H2 | 109.5° | 109.4° |
| H1 | C13 | H3 | 109.4° | 109.4° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H6 | 109.4° | 109.5° |
| H10 | N14 | H11 | 109.4° | 109.4° |
| H10 | N14 | H12 | 109.5° | 109.5° |
| H11 | N14 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C11 | C08 | C09 | 0.4° | 180.0° |
| C13 | C11 | C08 | O12 | 179.7° | 179.9° |
| C13 | C11 | C08 | N07 | 179.7° | 0.0° |
| C11 | C13 | H1 | H2 | 120.0° | 120.0° |
| C11 | C13 | H1 | H3 | 120.0° | 120.1° |
| C11 | C13 | H2 | H3 | 120.0° | 120.1° |
| C08 | C09 | S10 | H9 | 180.0° | 179.7° |
| C09 | C08 | C11 | N07 | 179.9° | 180.0° |
| C09 | C08 | C11 | O12 | 179.3° | 0.0° |
| C08 | C09 | S10 | C06 | 0.1° | 0.4° |
| C09 | C08 | N07 | C06 | 0.1° | 0.0° |
| S10 | C09 | C08 | C11 | 179.9° | 179.7° |
| S10 | C09 | C08 | N07 | 0.0° | 0.3° |
| C09 | S10 | C06 | N07 | 0.1° | 0.4° |
| C09 | S10 | C06 | N05 | 179.9° | 180.0° |
| C11 | C08 | N07 | C06 | 180.0° | 180.0° |
| C08 | C11 | C13 | H1 | 179.7° | 90.0° |
| C08 | C11 | C13 | H2 | 60.3° | 150.0° |
| C08 | C11 | C13 | H3 | 59.7° | 30.0° |
| C11 | C08 | C09 | H9 | 0.1° | 0.0° |
| O12 | C11 | C08 | N07 | 0.6° | 180.0° |
| O12 | C11 | C13 | H1 | 0.0° | 90.0° |
| O12 | C11 | C13 | H2 | 120.0° | 30.0° |
| O12 | C11 | C13 | H3 | 120.0° | 150.0° |
| C08 | N07 | C06 | S10 | 0.1° | 0.3° |
| C08 | N07 | C06 | N05 | 179.9° | 180.0° |
| N07 | C08 | C09 | H9 | 180.0° | 180.0° |
| S10 | C06 | N07 | N05 | 179.8° | 179.7° |
| S10 | C06 | N05 | C03 | 16.9° | 0.4° |
| S10 | C06 | N05 | H8 | 163.1° | 179.7° |
| C06 | S10 | C09 | H9 | 179.9° | 179.9° |
| N07 | C06 | N05 | C03 | 163.3° | 180.0° |
| N07 | C06 | N05 | H8 | 16.7° | 0.1° |
| C06 | N05 | C03 | O04 | 0.0° | 0.1° |
| C06 | N05 | C03 | H8 | 180.0° | 179.9° |
| C06 | N05 | C03 | C02 | 179.9° | 180.0° |
| O04 | C03 | C02 | N14 | 54.2° | 0.0° |
| O04 | C03 | N05 | C02 | 179.9° | 179.9° |
| O04 | C03 | C02 | C01 | 66.5° | 120.0° |
| O04 | C03 | C02 | H7 | 174.5° | 120.0° |
| O04 | C03 | N05 | H8 | 180.0° | 180.0° |
| N14 | C02 | C03 | N05 | 125.7° | 180.0° |
| N14 | C02 | C03 | C01 | 120.7° | 120.0° |
| N14 | C02 | C03 | H7 | 120.3° | 120.0° |
| N14 | C02 | C01 | H7 | 120.8° | 120.0° |
| N14 | C02 | C01 | H4 | 180.0° | 60.0° |
| N14 | C02 | C01 | H5 | 60.0° | 60.0° |
| N14 | C02 | C01 | H6 | 60.0° | 180.0° |
| C02 | N14 | H10 | H11 | 120.0° | 120.0° |
| C02 | N14 | H10 | H12 | 120.0° | 120.0° |
| C02 | N14 | H11 | H12 | 120.0° | 120.1° |
| N05 | C03 | C02 | C01 | 113.6° | 60.0° |
| N05 | C03 | C02 | H7 | 5.4° | 60.0° |
| C03 | C02 | C01 | H7 | 119.0° | 120.0° |
| C03 | C02 | C01 | H4 | 59.8° | 60.0° |
| C03 | C02 | C01 | H5 | 60.3° | 180.0° |
| C03 | C02 | C01 | H6 | 179.8° | 60.0° |
| C02 | C03 | N05 | H8 | 0.1° | 0.1° |
| C03 | C02 | N14 | H10 | 180.0° | 60.0° |
| C03 | C02 | N14 | H11 | 60.0° | 60.0° |
| C03 | C02 | N14 | H12 | 60.0° | 180.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C01 | C02 | N14 | H10 | 59.8° | 60.0° |
| C01 | C02 | N14 | H11 | 60.1° | 180.0° |
| C01 | C02 | N14 | H12 | 179.8° | 60.0° |
| H1 | C13 | H2 | H3 | 120.0° | 119.9° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H4 | C01 | C02 | H7 | 59.2° | 180.0° |
| H5 | C01 | C02 | H7 | 179.2° | 60.0° |
| H6 | C01 | C02 | H7 | 60.8° | 60.0° |
| H7 | C02 | N14 | H10 | 60.3° | 180.0° |
| H7 | C02 | N14 | H11 | 179.7° | 60.0° |
| H7 | C02 | N14 | H12 | 59.7° | 60.0° |
| H10 | N14 | H11 | H12 | 120.0° | 120.0° |
