UGL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.51Å | 1.54Å | |
| C5 | O1 | doub | 1.21Å | 1.27Å | |
| C5 | O2 | sing | 1.34Å | 1.24Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C6 | sing | 1.35Å | 1.33Å | |
| C6 | O3 | doub | 1.21Å | 1.25Å | |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | sing | 1.42Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| C9 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.35Å | Aromatic |
| C7 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.8° | 109.5° |
| C1 | C2 | N1 | 108.0° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.6° | 109.5° |
| C2 | C3 | C4 | 115.8° | 109.5° |
| C3 | C2 | N1 | 111.1° | 109.4° |
| C3 | C2 | H4 | 108.1° | 109.5° |
| C2 | C3 | H6 | 107.9° | 109.5° |
| C2 | C3 | H5 | 107.9° | 109.4° |
| C3 | C4 | C5 | 116.1° | 109.5° |
| C4 | C3 | H6 | 107.9° | 109.5° |
| C4 | C3 | H5 | 107.8° | 109.5° |
| C3 | C4 | H8 | 107.8° | 109.5° |
| C3 | C4 | H7 | 107.8° | 109.5° |
| C4 | C5 | O1 | 119.8° | 120.0° |
| C4 | C5 | O2 | 118.6° | 120.0° |
| C5 | C4 | H8 | 107.8° | 109.4° |
| C5 | C4 | H7 | 107.8° | 109.5° |
| O1 | C5 | O2 | 121.5° | 120.0° |
| C5 | O2 | H13 | 109.5° | 117.0° |
| C2 | N1 | C6 | 124.4° | 120.0° |
| N1 | C2 | H4 | 109.1° | 109.5° |
| C2 | N1 | H9 | 117.8° | 120.0° |
| N1 | C6 | O3 | 121.9° | 120.0° |
| N1 | C6 | C7 | 116.7° | 120.0° |
| C6 | N1 | H9 | 117.8° | 120.0° |
| O3 | C6 | C7 | 121.4° | 120.0° |
| C6 | C7 | C8 | 128.0° | 126.5° |
| C6 | C7 | N3 | 122.2° | 126.5° |
| C7 | C8 | C9 | 105.8° | 105.5° |
| C8 | C7 | N3 | 109.9° | 107.0° |
| C7 | C8 | H10 | 127.1° | 127.3° |
| C8 | C9 | N2 | 107.2° | 107.3° |
| C9 | C8 | H10 | 127.1° | 127.2° |
| C8 | C9 | H11 | 126.4° | 126.4° |
| C9 | N2 | N3 | 111.6° | 110.2° |
| N2 | C9 | H11 | 126.4° | 126.3° |
| C9 | N2 | H12 | 124.2° | 124.9° |
| N2 | N3 | C7 | 105.4° | 110.0° |
| N3 | N2 | H12 | 124.2° | 124.8° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.4° |
| H8 | C4 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 120.8° | 120.0° |
| C1 | C2 | C3 | H4 | 119.5° | 120.0° |
| C1 | C2 | C3 | C4 | 166.5° | 175.0° |
| C1 | C2 | N1 | H4 | 117.9° | 120.0° |
| C1 | C2 | N1 | C6 | 133.6° | 85.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C1 | C2 | C3 | H6 | 72.6° | 65.0° |
| C1 | C2 | C3 | H5 | 45.6° | 55.0° |
| C1 | C2 | N1 | H9 | 46.4° | 95.0° |
| C2 | C3 | C4 | H6 | 120.9° | 120.0° |
| C2 | C3 | C4 | H5 | 120.9° | 120.0° |
| C2 | C3 | C4 | C5 | 153.8° | 180.0° |
| C3 | C2 | N1 | H4 | 119.1° | 120.0° |
| C3 | C2 | N1 | C6 | 103.4° | 155.0° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C2 | C3 | H6 | H5 | 117.1° | 119.9° |
| C2 | C3 | C4 | H8 | 32.8° | 60.0° |
| C2 | C3 | C4 | H7 | 85.3° | 60.0° |
| C3 | C2 | N1 | H9 | 76.6° | 25.0° |
| C3 | C4 | C5 | H8 | 121.0° | 119.9° |
| C3 | C4 | C5 | H7 | 121.0° | 120.0° |
| C3 | C4 | C5 | O1 | 45.2° | 0.1° |
| C3 | C4 | C5 | O2 | 133.9° | 180.0° |
| C4 | C3 | C2 | N1 | 72.7° | 65.0° |
| C4 | C3 | C2 | H4 | 47.0° | 55.0° |
| C4 | C3 | H6 | H5 | 117.1° | 120.0° |
| C3 | C4 | H8 | H7 | 117.0° | 120.0° |
| C4 | C5 | O1 | O2 | 179.1° | 179.9° |
| C5 | C4 | C3 | H6 | 85.3° | 60.0° |
| C5 | C4 | C3 | H5 | 32.9° | 60.0° |
| C5 | C4 | H8 | H7 | 117.0° | 120.0° |
| C4 | C5 | O2 | H13 | 179.1° | 180.0° |
| O1 | C5 | C4 | H8 | 75.7° | 120.0° |
| O1 | C5 | C4 | H7 | 166.2° | 120.0° |
| O1 | C5 | O2 | H13 | 0.0° | 0.1° |
| O2 | C5 | C4 | H8 | 105.1° | 60.1° |
| O2 | C5 | C4 | H7 | 13.0° | 59.9° |
| C2 | N1 | C6 | H9 | 180.0° | 179.9° |
| C2 | N1 | C6 | O3 | 13.9° | 0.1° |
| C2 | N1 | C6 | C7 | 167.3° | 180.0° |
| N1 | C2 | C1 | H3 | 57.4° | 180.0° |
| N1 | C2 | C1 | H1 | 177.5° | 60.0° |
| N1 | C2 | C1 | H2 | 62.6° | 60.0° |
| N1 | C2 | C3 | H6 | 48.2° | 55.0° |
| N1 | C2 | C3 | H5 | 166.4° | 175.0° |
| N1 | C6 | O3 | C7 | 178.7° | 180.0° |
| N1 | C6 | C7 | C8 | 178.2° | 180.0° |
| N1 | C6 | C7 | N3 | 1.0° | 0.3° |
| C6 | N1 | C2 | H4 | 15.8° | 35.0° |
| O3 | C6 | C7 | C8 | 3.0° | 0.0° |
| O3 | C6 | C7 | N3 | 177.8° | 179.7° |
| O3 | C6 | N1 | H9 | 166.1° | 180.0° |
| C6 | C7 | C8 | N3 | 179.3° | 179.7° |
| C6 | C7 | C8 | C9 | 179.3° | 180.0° |
| C6 | C7 | N3 | N2 | 178.6° | 179.9° |
| C7 | C6 | N1 | H9 | 12.7° | 0.0° |
| C6 | C7 | C8 | H10 | 0.7° | 0.1° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | N2 | 0.1° | 0.0° |
| C8 | C7 | N3 | N2 | 2.1° | 0.4° |
| C7 | C8 | C9 | H11 | 179.9° | 180.0° |
| C8 | C9 | N2 | H11 | 180.0° | 180.0° |
| C8 | C9 | N2 | N3 | 1.2° | 0.2° |
| C9 | C8 | C7 | N3 | 1.4° | 0.2° |
| C8 | C9 | N2 | H12 | 178.8° | 179.9° |
| C9 | N2 | N3 | H12 | 180.0° | 179.9° |
| C9 | N2 | N3 | C7 | 2.0° | 0.3° |
| N2 | C9 | C8 | H10 | 179.9° | 180.0° |
| N3 | N2 | C9 | H11 | 178.8° | 179.8° |
| N3 | C7 | C8 | H10 | 178.6° | 179.8° |
| C7 | N3 | N2 | H12 | 177.9° | 179.8° |
| H3 | C1 | H1 | H2 | 120.0° | 119.9° |
| H3 | C1 | C2 | H4 | 60.8° | 60.0° |
| H1 | C1 | C2 | H4 | 59.2° | 180.0° |
| H2 | C1 | C2 | H4 | 179.2° | 60.0° |
| H4 | C2 | C3 | H6 | 168.0° | 175.0° |
| H4 | C2 | C3 | H5 | 73.9° | 65.1° |
| H4 | C2 | N1 | H9 | 164.2° | 145.0° |
| H6 | C3 | C4 | H8 | 153.7° | 179.9° |
| H6 | C3 | C4 | H7 | 35.7° | 60.0° |
| H5 | C3 | C4 | H8 | 88.1° | 59.9° |
| H5 | C3 | C4 | H7 | 153.8° | 180.0° |
| H10 | C8 | C9 | H11 | 0.1° | 0.0° |
| H11 | C9 | N2 | H12 | 1.2° | 0.1° |
