39U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C05 | sing | 1.38Å | 1.38Å | |
| N03 | C05 | doub | 1.30Å | 1.33Å | Aromatic |
| N03 | C02 | sing | 1.32Å | 1.40Å | Aromatic |
| C05 | S04 | sing | 1.71Å | 1.75Å | Aromatic |
| C08 | C02 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | sing | 1.53Å | 1.57Å | |
| C02 | C01 | doub | 1.37Å | 1.38Å | Aromatic |
| S04 | C01 | sing | 1.75Å | 1.74Å | Aromatic |
| C13 | C09 | sing | 1.53Å | 1.55Å | |
| C01 | C06 | sing | 1.47Å | 1.47Å | |
| C09 | C14 | sing | 1.53Å | 1.54Å | |
| C09 | C12 | sing | 1.53Å | 1.55Å | |
| C06 | O10 | doub | 1.22Å | 1.23Å | |
| C06 | N07 | sing | 1.36Å | 1.34Å | |
| C12 | N07 | sing | 1.45Å | 1.46Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| N07 | H4 | sing | 0.97Å | 1.00Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| N11 | H7 | sing | 0.97Å | 1.00Å | |
| N11 | H8 | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C05 | N03 | 123.6° | 124.8° |
| N11 | C05 | S04 | 122.5° | 124.8° |
| C05 | N11 | H7 | 109.5° | 120.0° |
| C05 | N11 | H8 | 109.5° | 120.0° |
| C05 | N03 | C02 | 112.5° | 118.0° |
| N03 | C05 | S04 | 114.0° | 110.4° |
| N03 | C02 | C08 | 118.3° | 125.3° |
| N03 | C02 | C01 | 112.8° | 112.3° |
| C05 | S04 | C01 | 88.8° | 90.1° |
| C02 | C08 | C09 | 119.9° | 109.9° |
| C08 | C02 | C01 | 129.0° | 122.4° |
| C02 | C08 | H5 | 106.8° | 109.3° |
| C02 | C08 | H6 | 106.8° | 109.4° |
| C08 | C09 | C13 | 108.8° | 109.5° |
| C08 | C09 | C14 | 108.6° | 109.4° |
| C08 | C09 | C12 | 114.5° | 109.8° |
| C09 | C08 | H5 | 106.8° | 109.5° |
| C09 | C08 | H6 | 106.8° | 109.4° |
| C02 | C01 | S04 | 111.9° | 109.2° |
| C02 | C01 | C06 | 133.1° | 122.5° |
| S04 | C01 | C06 | 115.0° | 128.3° |
| C13 | C09 | C14 | 107.6° | 109.4° |
| C13 | C09 | C12 | 109.9° | 109.4° |
| C09 | C13 | H1 | 109.5° | 109.4° |
| C09 | C13 | H2 | 109.5° | 109.5° |
| C09 | C13 | H3 | 109.5° | 109.4° |
| C01 | C06 | O10 | 120.6° | 122.3° |
| C01 | C06 | N07 | 119.1° | 115.5° |
| C14 | C09 | C12 | 107.2° | 109.3° |
| C09 | C14 | H11 | 109.5° | 109.5° |
| C09 | C14 | H12 | 109.5° | 109.5° |
| C09 | C14 | H13 | 109.5° | 109.4° |
| C09 | C12 | N07 | 114.8° | 113.5° |
| C09 | C12 | H9 | 108.1° | 108.7° |
| C09 | C12 | H10 | 108.1° | 108.7° |
| O10 | C06 | N07 | 120.3° | 122.2° |
| C06 | N07 | C12 | 128.2° | 119.2° |
| C06 | N07 | H4 | 115.9° | 120.4° |
| C12 | N07 | H4 | 115.9° | 120.4° |
| N07 | C12 | H9 | 108.1° | 108.7° |
| N07 | C12 | H10 | 108.1° | 108.7° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H5 | C08 | H6 | 109.5° | 109.3° |
| H7 | N11 | H8 | 109.5° | 120.0° |
| H9 | C12 | H10 | 109.5° | 108.5° |
| H11 | C14 | H12 | 109.4° | 109.4° |
| H11 | C14 | H13 | 109.5° | 109.4° |
| H12 | C14 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C05 | N03 | S04 | 180.0° | 179.9° |
| N11 | C05 | N03 | C02 | 179.7° | 179.8° |
| N11 | C05 | S04 | C01 | 179.9° | 179.8° |
| C05 | N11 | H7 | H8 | 120.0° | 180.0° |
| C05 | N03 | C02 | C08 | 179.7° | 178.3° |
| C05 | N03 | C02 | C01 | 0.3° | 0.6° |
| N03 | C05 | S04 | C01 | 0.2° | 0.1° |
| N03 | C05 | N11 | H7 | 0.0° | 0.0° |
| N03 | C05 | N11 | H8 | 120.0° | 180.0° |
| C02 | N03 | C05 | S04 | 0.3° | 0.3° |
| N03 | C02 | C08 | C01 | 179.4° | 178.9° |
| N03 | C02 | C08 | C09 | 166.6° | 108.7° |
| N03 | C02 | C01 | S04 | 0.1° | 0.7° |
| N03 | C02 | C01 | C06 | 179.7° | 179.0° |
| N03 | C02 | C08 | H5 | 45.1° | 131.0° |
| N03 | C02 | C08 | H6 | 72.0° | 11.4° |
| C05 | S04 | C01 | C02 | 0.0° | 0.5° |
| C05 | S04 | C01 | C06 | 179.9° | 179.2° |
| S04 | C05 | N11 | H7 | 180.0° | 179.9° |
| S04 | C05 | N11 | H8 | 60.0° | 0.1° |
| C02 | C08 | C09 | H5 | 121.5° | 120.1° |
| C02 | C08 | C09 | H6 | 121.5° | 120.1° |
| C08 | C02 | C01 | S04 | 179.5° | 178.3° |
| C02 | C08 | C09 | C13 | 96.2° | 78.0° |
| C08 | C02 | C01 | C06 | 0.4° | 2.0° |
| C02 | C08 | C09 | C14 | 146.9° | 162.1° |
| C02 | C08 | C09 | C12 | 27.2° | 42.1° |
| C02 | C08 | H5 | H6 | 115.3° | 119.7° |
| C09 | C08 | C02 | C01 | 14.1° | 70.1° |
| C08 | C09 | C13 | C14 | 117.5° | 119.9° |
| C08 | C09 | C13 | C12 | 126.1° | 120.3° |
| C08 | C09 | C14 | C12 | 124.2° | 120.2° |
| C08 | C09 | C12 | N07 | 74.2° | 44.4° |
| C08 | C09 | C13 | H1 | 180.0° | 60.0° |
| C08 | C09 | C13 | H2 | 60.0° | 180.0° |
| C08 | C09 | C13 | H3 | 60.0° | 60.0° |
| C09 | C08 | H5 | H6 | 115.3° | 119.8° |
| C08 | C09 | C12 | H9 | 46.6° | 76.6° |
| C08 | C09 | C12 | H10 | 165.0° | 165.5° |
| C08 | C09 | C14 | H11 | 180.0° | 179.9° |
| C08 | C09 | C14 | H12 | 60.0° | 60.1° |
| C08 | C09 | C14 | H13 | 60.0° | 59.9° |
| C02 | C01 | S04 | C06 | 179.9° | 179.7° |
| C02 | C01 | C06 | O10 | 151.2° | 135.7° |
| C02 | C01 | C06 | N07 | 29.3° | 44.3° |
| C01 | C02 | C08 | H5 | 135.6° | 50.1° |
| C01 | C02 | C08 | H6 | 107.4° | 169.7° |
| S04 | C01 | C06 | O10 | 28.7° | 44.0° |
| S04 | C01 | C06 | N07 | 150.8° | 136.0° |
| C13 | C09 | C14 | C12 | 118.1° | 119.8° |
| C13 | C09 | C12 | N07 | 48.6° | 164.6° |
| C09 | C13 | H1 | H2 | 120.0° | 120.0° |
| C09 | C13 | H1 | H3 | 120.0° | 119.9° |
| C09 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | C09 | C08 | H5 | 142.3° | 161.9° |
| C13 | C09 | C08 | H6 | 25.3° | 42.2° |
| C13 | C09 | C12 | H9 | 169.3° | 43.6° |
| C13 | C09 | C12 | H10 | 72.2° | 74.4° |
| C13 | C09 | C14 | H11 | 62.3° | 59.9° |
| C13 | C09 | C14 | H12 | 177.7° | 180.0° |
| C13 | C09 | C14 | H13 | 57.7° | 60.0° |
| C01 | C06 | O10 | N07 | 179.5° | 180.0° |
| C01 | C06 | N07 | C12 | 0.3° | 13.8° |
| C01 | C06 | N07 | H4 | 179.7° | 166.2° |
| C14 | C09 | C12 | N07 | 165.2° | 75.6° |
| C14 | C09 | C13 | H1 | 62.5° | 179.9° |
| C14 | C09 | C13 | H2 | 57.5° | 60.1° |
| C14 | C09 | C13 | H3 | 177.6° | 60.0° |
| C14 | C09 | C08 | H5 | 25.4° | 42.0° |
| C14 | C09 | C08 | H6 | 91.6° | 77.8° |
| C14 | C09 | C12 | H9 | 74.0° | 163.4° |
| C14 | C09 | C12 | H10 | 44.4° | 45.5° |
| C09 | C14 | H11 | H12 | 120.0° | 120.1° |
| C09 | C14 | H11 | H13 | 120.0° | 120.0° |
| C09 | C14 | H12 | H13 | 120.0° | 120.0° |
| C09 | C12 | N07 | C06 | 60.7° | 86.0° |
| C09 | C12 | N07 | H9 | 120.8° | 121.0° |
| C09 | C12 | N07 | H10 | 120.8° | 121.1° |
| C12 | C09 | C13 | H1 | 53.9° | 60.3° |
| C12 | C09 | C13 | H2 | 173.9° | 59.7° |
| C12 | C09 | C13 | H3 | 66.0° | 179.7° |
| C09 | C12 | N07 | H4 | 119.3° | 94.0° |
| C12 | C09 | C08 | H5 | 94.3° | 78.0° |
| C12 | C09 | C08 | H6 | 148.6° | 162.3° |
| C09 | C12 | H9 | H10 | 117.6° | 118.0° |
| C12 | C09 | C14 | H11 | 55.8° | 59.9° |
| C12 | C09 | C14 | H12 | 64.2° | 60.1° |
| C12 | C09 | C14 | H13 | 175.8° | 179.8° |
| O10 | C06 | N07 | C12 | 179.8° | 166.2° |
| O10 | C06 | N07 | H4 | 0.2° | 13.8° |
| C06 | N07 | C12 | H4 | 180.0° | 180.0° |
| C06 | N07 | C12 | H9 | 60.1° | 35.0° |
| C06 | N07 | C12 | H10 | 178.5° | 153.0° |
| N07 | C12 | H9 | H10 | 117.6° | 118.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.1° |
| H4 | N07 | C12 | H9 | 119.9° | 145.0° |
| H4 | N07 | C12 | H10 | 1.5° | 27.0° |
| H11 | C14 | H12 | H13 | 120.0° | 120.0° |
