UYQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | doub | 1.33Å | 1.32Å | |
| C | N2 | sing | 1.37Å | 1.35Å | |
| C | N1 | sing | 1.33Å | 1.32Å | |
| N2 | N3 | sing | 1.40Å | 1.38Å | |
| N3 | C1 | doub | 1.30Å | 1.28Å | |
| C1 | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| C8 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.45Å | |
| C6 | N4 | doub | 1.30Å | 1.28Å | |
| N4 | N5 | sing | 1.40Å | 1.38Å | |
| N5 | C7 | sing | 1.37Å | 1.35Å | |
| N6 | C7 | doub | 1.33Å | 1.32Å | |
| C7 | N7 | sing | 1.33Å | 1.32Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| N6 | H2 | sing | 0.97Å | 1.00Å | |
| N7 | H13 | sing | 0.97Å | 1.00Å | |
| N7 | H12 | sing | 0.97Å | 1.00Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| N6 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | N2 | 119.3° | 119.9° |
| N | C | N1 | 121.1° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H | 120.0° | 119.9° |
| N2 | C | N1 | 119.6° | 120.0° |
| C | N2 | N3 | 117.7° | 120.0° |
| C | N2 | H6 | 121.1° | 119.9° |
| C | N1 | H4 | 120.0° | 120.0° |
| C | N1 | H5 | 120.0° | 120.0° |
| N2 | N3 | C1 | 116.1° | 120.0° |
| N3 | N2 | H6 | 121.2° | 120.1° |
| N3 | C1 | C2 | 121.2° | 120.0° |
| N3 | C1 | H7 | 119.4° | 120.0° |
| C1 | C2 | C9 | 121.2° | 120.0° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C2 | C1 | H7 | 119.4° | 120.0° |
| C9 | C2 | C3 | 117.8° | 120.0° |
| C2 | C9 | C8 | 121.1° | 120.0° |
| C2 | C9 | H15 | 119.5° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C2 | C3 | H8 | 119.5° | 120.0° |
| C9 | C8 | C5 | 121.0° | 120.0° |
| C9 | C8 | H14 | 119.5° | 120.0° |
| C8 | C9 | H15 | 119.4° | 120.0° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C3 | C4 | H9 | 119.4° | 120.0° |
| C4 | C3 | H8 | 119.5° | 120.0° |
| C8 | C5 | C4 | 118.0° | 120.0° |
| C8 | C5 | C6 | 120.6° | 120.0° |
| C5 | C8 | H14 | 119.5° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C5 | C4 | H9 | 119.5° | 120.0° |
| C5 | C6 | N4 | 121.6° | 120.0° |
| C5 | C6 | H10 | 119.2° | 120.0° |
| C6 | N4 | N5 | 113.7° | 120.0° |
| N4 | C6 | H10 | 119.2° | 120.0° |
| N4 | N5 | C7 | 118.5° | 120.0° |
| N4 | N5 | H11 | 120.8° | 120.1° |
| N5 | C7 | N6 | 120.4° | 120.0° |
| N5 | C7 | N7 | 117.9° | 119.9° |
| C7 | N5 | H11 | 120.8° | 119.9° |
| N6 | C7 | N7 | 121.5° | 120.0° |
| C7 | N6 | H2 | 120.0° | 120.0° |
| C7 | N6 | H3 | 120.0° | 120.0° |
| C7 | N7 | H13 | 120.0° | 120.0° |
| C7 | N7 | H12 | 120.0° | 119.9° |
| H4 | N1 | H5 | 120.0° | 120.0° |
| H1 | N | H | 120.0° | 120.0° |
| H2 | N6 | H3 | 120.0° | 120.0° |
| H13 | N7 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | N2 | N1 | 179.1° | 180.0° |
| N | C | N2 | N3 | 179.9° | 0.0° |
| N | C | N1 | H4 | 179.0° | 0.0° |
| N | C | N1 | H5 | 1.0° | 179.7° |
| N | C | N2 | H6 | 0.1° | 179.9° |
| C | N | H1 | H | 180.0° | 179.9° |
| C | N2 | N3 | H6 | 180.0° | 179.9° |
| C | N2 | N3 | C1 | 177.9° | 179.9° |
| N2 | C | N1 | H4 | 0.0° | 180.0° |
| N2 | C | N1 | H5 | 180.0° | 0.3° |
| N2 | C | N | H1 | 179.0° | 0.0° |
| N2 | C | N | H | 0.9° | 179.9° |
| N1 | C | N2 | N3 | 1.0° | 180.0° |
| C | N1 | H4 | H5 | 180.0° | 179.7° |
| N1 | C | N2 | H6 | 179.0° | 0.1° |
| N1 | C | N | H1 | 0.0° | 180.0° |
| N1 | C | N | H | 180.0° | 0.1° |
| N2 | N3 | C1 | C2 | 176.9° | 180.0° |
| N2 | N3 | C1 | H7 | 3.1° | 0.0° |
| N3 | C1 | C2 | H7 | 180.0° | 179.9° |
| N3 | C1 | C2 | C9 | 179.7° | 180.0° |
| N3 | C1 | C2 | C3 | 0.8° | 0.5° |
| C1 | N3 | N2 | H6 | 2.0° | 0.0° |
| C1 | C2 | C9 | C3 | 179.5° | 179.5° |
| C1 | C2 | C9 | C8 | 178.9° | 180.0° |
| C1 | C2 | C3 | C4 | 178.8° | 179.7° |
| C1 | C2 | C9 | H15 | 1.0° | 0.1° |
| C1 | C2 | C3 | H8 | 1.1° | 0.2° |
| C2 | C9 | C8 | H15 | 180.0° | 179.9° |
| C9 | C2 | C3 | C4 | 0.7° | 0.8° |
| C2 | C9 | C8 | C5 | 0.4° | 0.1° |
| C2 | C9 | C8 | H14 | 179.6° | 179.8° |
| C9 | C2 | C1 | H7 | 0.3° | 0.1° |
| C9 | C2 | C3 | H8 | 179.3° | 179.7° |
| C3 | C2 | C9 | C8 | 0.6° | 0.5° |
| C2 | C3 | C4 | H8 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.6° | 0.6° |
| C3 | C2 | C9 | H15 | 179.4° | 179.4° |
| C3 | C2 | C1 | H7 | 179.3° | 179.4° |
| C2 | C3 | C4 | H9 | 179.4° | 179.5° |
| C9 | C8 | C5 | H14 | 180.0° | 179.7° |
| C9 | C8 | C5 | C4 | 0.3° | 0.3° |
| C9 | C8 | C5 | C6 | 175.1° | 179.8° |
| C3 | C4 | C5 | C8 | 0.4° | 0.0° |
| C3 | C4 | C5 | H9 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 175.0° | 179.9° |
| C8 | C5 | C4 | C6 | 175.3° | 179.9° |
| C8 | C5 | C6 | N4 | 170.4° | 180.0° |
| C5 | C8 | C9 | H15 | 179.6° | 180.0° |
| C8 | C5 | C6 | H10 | 9.6° | 0.1° |
| C8 | C5 | C4 | H9 | 179.6° | 179.9° |
| C4 | C5 | C6 | N4 | 4.8° | 0.1° |
| C4 | C5 | C8 | H14 | 179.7° | 180.0° |
| C4 | C5 | C6 | H10 | 175.2° | 180.0° |
| C5 | C4 | C3 | H8 | 179.4° | 180.0° |
| C5 | C6 | N4 | H10 | 180.0° | 179.9° |
| C5 | C6 | N4 | N5 | 175.4° | 179.9° |
| C6 | C5 | C8 | H14 | 4.9° | 0.1° |
| C6 | C5 | C4 | H9 | 5.0° | 0.0° |
| C6 | N4 | N5 | C7 | 177.8° | 180.0° |
| C6 | N4 | N5 | H11 | 2.2° | 0.0° |
| N4 | N5 | C7 | H11 | 180.0° | 179.9° |
| N4 | N5 | C7 | N6 | 5.7° | 180.0° |
| N4 | N5 | C7 | N7 | 169.1° | 0.0° |
| N5 | N4 | C6 | H10 | 4.5° | 0.0° |
| N5 | C7 | N6 | N7 | 174.7° | 180.0° |
| N5 | C7 | N6 | H2 | 174.7° | 180.0° |
| N5 | C7 | N7 | H13 | 174.8° | 0.1° |
| N5 | C7 | N7 | H12 | 5.2° | 180.0° |
| N5 | C7 | N6 | H3 | 5.3° | 0.0° |
| N6 | C7 | N5 | H11 | 174.3° | 0.0° |
| C7 | N6 | H2 | H3 | 180.0° | 179.9° |
| N6 | C7 | N7 | H13 | 0.0° | 179.9° |
| N6 | C7 | N7 | H12 | 180.0° | 0.0° |
| N7 | C7 | N5 | H11 | 10.9° | 180.0° |
| N7 | C7 | N6 | H2 | 0.0° | 0.0° |
| C7 | N7 | H13 | H12 | 179.9° | 180.0° |
| N7 | C7 | N6 | H3 | 180.0° | 180.0° |
| H14 | C8 | C9 | H15 | 0.4° | 0.3° |
| H9 | C4 | C3 | H8 | 0.6° | 0.1° |
