USP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | sing | 1.40Å | 1.38Å | |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.30Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.31Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.49Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.31Å | Aromatic |
| C6 | O | sing | 1.37Å | 1.48Å | |
| C1 | N | sing | 1.41Å | 1.33Å | |
| O | C7 | sing | 1.44Å | 1.48Å | |
| N | C7 | sing | 1.48Å | 1.46Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| C7 | O1 | sing | 1.43Å | 1.46Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C4 | C3 | 132.1° | 119.9° |
| N1 | C4 | C5 | 129.1° | 119.9° |
| C4 | N1 | H2 | 109.5° | 120.0° |
| C4 | N1 | H3 | 109.5° | 120.0° |
| C3 | C4 | C5 | 98.9° | 120.1° |
| C4 | C3 | C2 | 133.5° | 120.0° |
| C4 | C3 | H5 | 113.2° | 120.0° |
| C4 | C5 | C6 | 143.5° | 120.0° |
| C4 | C5 | H1 | 108.3° | 120.0° |
| C3 | C2 | C1 | 110.8° | 120.0° |
| C2 | C3 | H5 | 113.3° | 120.0° |
| C3 | C2 | H6 | 124.6° | 120.0° |
| C5 | C6 | C1 | 114.0° | 119.6° |
| C5 | C6 | O | 133.6° | 130.9° |
| C6 | C5 | H1 | 108.3° | 119.9° |
| C2 | C1 | C6 | 119.0° | 120.2° |
| C2 | C1 | N | 131.2° | 131.6° |
| C1 | C2 | H6 | 124.6° | 120.0° |
| C1 | C6 | O | 112.4° | 109.5° |
| C6 | C1 | N | 109.8° | 108.3° |
| C6 | O | C7 | 100.7° | 106.6° |
| C1 | N | C7 | 109.8° | 104.2° |
| C1 | N | C | 130.2° | 111.0° |
| O | C7 | N | 105.0° | 103.4° |
| O | C7 | O1 | 113.5° | 110.6° |
| O | C7 | H4 | 109.4° | 110.6° |
| C7 | N | C | 120.0° | 111.0° |
| N | C7 | O1 | 109.7° | 110.6° |
| N | C7 | H4 | 109.5° | 110.8° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.5° | 109.4° |
| O1 | C7 | H4 | 109.5° | 110.6° |
| C7 | O1 | H10 | 109.5° | 114.0° |
| H2 | N1 | H3 | 109.5° | 120.0° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.4° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C4 | C3 | C5 | 179.8° | 179.7° |
| N1 | C4 | C3 | C2 | 179.5° | 179.8° |
| N1 | C4 | C5 | C6 | 172.8° | 179.7° |
| N1 | C4 | C5 | H1 | 7.2° | 0.2° |
| C4 | N1 | H2 | H3 | 120.0° | 180.0° |
| N1 | C4 | C3 | H5 | 0.5° | 0.2° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 7.4° | 0.0° |
| C4 | C3 | C2 | C1 | 1.5° | 0.0° |
| C3 | C4 | C5 | H1 | 172.6° | 179.9° |
| C3 | C4 | N1 | H2 | 180.0° | 0.0° |
| C3 | C4 | N1 | H3 | 60.0° | 180.0° |
| C4 | C3 | C2 | H6 | 178.5° | 180.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 9.6° | 0.1° |
| C4 | C5 | C6 | O | 170.0° | 179.7° |
| C5 | C4 | N1 | H2 | 0.3° | 179.7° |
| C5 | C4 | N1 | H3 | 119.7° | 0.3° |
| C5 | C4 | C3 | H5 | 179.3° | 180.0° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.1° |
| C3 | C2 | C1 | N | 177.4° | 179.7° |
| C5 | C6 | C1 | C2 | 3.9° | 0.2° |
| C5 | C6 | C1 | O | 179.6° | 179.9° |
| C5 | C6 | C1 | N | 174.2° | 179.7° |
| C5 | C6 | O | C7 | 167.2° | 162.2° |
| C2 | C1 | C6 | N | 178.1° | 179.9° |
| C2 | C1 | C6 | O | 175.7° | 179.7° |
| C2 | C1 | N | C7 | 173.7° | 163.3° |
| C2 | C1 | N | C | 5.5° | 43.7° |
| C1 | C2 | C3 | H5 | 178.5° | 180.0° |
| C1 | C6 | O | C7 | 13.2° | 18.0° |
| C6 | C1 | N | C7 | 4.1° | 16.5° |
| C6 | C1 | N | C | 176.7° | 136.1° |
| C1 | C6 | C5 | H1 | 170.4° | 180.0° |
| C6 | C1 | C2 | H6 | 179.7° | 179.9° |
| O | C6 | C1 | N | 6.2° | 0.4° |
| C6 | O | C7 | N | 14.3° | 27.3° |
| C6 | O | C7 | O1 | 134.2° | 91.1° |
| O | C6 | C5 | H1 | 10.0° | 0.2° |
| C6 | O | C7 | H4 | 103.2° | 146.0° |
| C1 | N | C7 | O | 12.4° | 26.5° |
| C1 | N | C7 | C | 179.3° | 119.6° |
| C1 | N | C7 | O1 | 134.7° | 91.9° |
| C1 | N | C7 | H4 | 105.0° | 145.1° |
| N | C1 | C2 | H6 | 2.7° | 0.3° |
| C1 | N | C | H7 | 180.0° | 59.9° |
| C1 | N | C | H8 | 60.0° | 180.0° |
| C1 | N | C | H9 | 60.0° | 59.9° |
| O | C7 | N | O1 | 122.3° | 118.4° |
| O | C7 | N | H4 | 117.4° | 118.6° |
| O | C7 | N | C | 168.3° | 146.1° |
| O | C7 | O1 | H4 | 122.6° | 122.9° |
| O | C7 | O1 | H10 | 180.0° | 63.6° |
| N | C7 | O1 | H4 | 120.3° | 123.1° |
| C7 | N | C | H7 | 0.8° | 175.4° |
| C7 | N | C | H8 | 120.8° | 64.5° |
| C7 | N | C | H9 | 119.2° | 55.5° |
| N | C7 | O1 | H10 | 62.8° | 177.6° |
| C | N | C7 | O1 | 46.0° | 27.7° |
| C | N | C7 | H4 | 74.3° | 95.3° |
| N | C | H7 | H8 | 120.0° | 120.1° |
| N | C | H7 | H9 | 120.0° | 119.9° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| H4 | C7 | O1 | H10 | 57.4° | 59.3° |
| H5 | C3 | C2 | H6 | 1.5° | 0.0° |
| H7 | C | H8 | H9 | 119.9° | 120.0° |
