GUV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N4 | sing | 1.47Å | 1.45Å | |
| C3 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| O1 | C12 | doub | 1.22Å | 1.24Å | |
| N4 | C12 | sing | 1.35Å | 1.35Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | N3 | sing | 1.35Å | 1.38Å | |
| C5 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C11 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C10 | sing | 1.40Å | 1.41Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N4 | C12 | 124.2° | 120.0° |
| N4 | C13 | H5 | 109.5° | 109.5° |
| N4 | C13 | H6 | 109.4° | 109.5° |
| N4 | C13 | H7 | 109.4° | 109.4° |
| C13 | N4 | H14 | 117.9° | 119.9° |
| N1 | C3 | C4 | 122.2° | 119.2° |
| C3 | N1 | C2 | 117.3° | 121.0° |
| N1 | C3 | H11 | 118.9° | 120.4° |
| C3 | C4 | C5 | 117.5° | 118.3° |
| C3 | C4 | H2 | 121.2° | 120.9° |
| C4 | C3 | H11 | 118.9° | 120.4° |
| N1 | C2 | C1 | 117.2° | 119.1° |
| N1 | C2 | N2 | 124.2° | 121.9° |
| C4 | C5 | N2 | 120.3° | 118.9° |
| C4 | C5 | C6 | 122.5° | 120.6° |
| C5 | C4 | H2 | 121.3° | 120.8° |
| O1 | C12 | N4 | 123.4° | 120.0° |
| O1 | C12 | N3 | 122.3° | 120.0° |
| N4 | C12 | N3 | 114.3° | 120.0° |
| C12 | N4 | H14 | 117.9° | 120.1° |
| C1 | C2 | N2 | 118.6° | 119.1° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.4° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | N2 | C5 | 118.5° | 120.7° |
| C12 | N3 | C10 | 126.2° | 120.0° |
| C12 | N3 | H1 | 116.9° | 120.0° |
| N2 | C5 | C6 | 117.2° | 120.5° |
| C5 | C6 | C11 | 120.6° | 120.1° |
| C5 | C6 | C7 | 121.5° | 120.1° |
| C6 | C11 | C10 | 121.6° | 119.8° |
| C11 | C6 | C7 | 117.9° | 119.9° |
| C6 | C11 | H13 | 119.2° | 120.1° |
| C11 | C10 | N3 | 119.4° | 120.0° |
| C11 | C10 | C9 | 119.4° | 120.0° |
| C10 | C11 | H13 | 119.2° | 120.1° |
| N3 | C10 | C9 | 121.2° | 120.0° |
| C10 | N3 | H1 | 116.9° | 120.0° |
| C6 | C7 | C8 | 121.1° | 120.0° |
| C6 | C7 | H3 | 119.5° | 120.0° |
| C10 | C9 | C8 | 119.5° | 120.1° |
| C10 | C9 | H12 | 120.2° | 120.0° |
| C7 | C8 | C9 | 120.5° | 120.2° |
| C8 | C7 | H3 | 119.4° | 120.0° |
| C7 | C8 | H4 | 119.7° | 119.9° |
| C9 | C8 | H4 | 119.7° | 119.9° |
| C8 | C9 | H12 | 120.3° | 119.9° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H7 | 109.5° | 109.4° |
| H6 | C13 | H7 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N4 | C12 | O1 | 2.6° | 0.1° |
| C13 | N4 | C12 | H14 | 180.0° | 179.9° |
| C13 | N4 | C12 | N3 | 176.3° | 180.0° |
| N4 | C13 | H5 | H6 | 120.0° | 120.1° |
| N4 | C13 | H5 | H7 | 120.0° | 119.9° |
| N4 | C13 | H6 | H7 | 119.9° | 119.9° |
| N1 | C3 | C4 | H11 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 0.6° | 0.0° |
| C3 | N1 | C2 | C1 | 179.1° | 180.0° |
| C3 | N1 | C2 | N2 | 1.0° | 0.0° |
| N1 | C3 | C4 | H2 | 179.4° | 179.9° |
| C4 | C3 | N1 | C2 | 1.2° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | N2 | 0.2° | 0.0° |
| C3 | C4 | C5 | C6 | 179.1° | 180.0° |
| N1 | C2 | C1 | N2 | 179.8° | 180.0° |
| N1 | C2 | N2 | C5 | 0.3° | 0.0° |
| N1 | C2 | C1 | H8 | 0.0° | 90.1° |
| N1 | C2 | C1 | H9 | 120.0° | 150.0° |
| N1 | C2 | C1 | H10 | 120.0° | 30.0° |
| C2 | N1 | C3 | H11 | 178.8° | 180.0° |
| C4 | C5 | N2 | C2 | 0.4° | 0.0° |
| C4 | C5 | N2 | C6 | 179.0° | 180.0° |
| C4 | C5 | C6 | C11 | 32.0° | 175.3° |
| C4 | C5 | C6 | C7 | 148.3° | 5.0° |
| C5 | C4 | C3 | H11 | 179.4° | 180.0° |
| O1 | C12 | N4 | N3 | 178.9° | 179.9° |
| O1 | C12 | N3 | C10 | 12.1° | 5.2° |
| O1 | C12 | N3 | H1 | 167.9° | 174.7° |
| O1 | C12 | N4 | H14 | 177.4° | 180.0° |
| N4 | C12 | N3 | C10 | 166.8° | 174.6° |
| N4 | C12 | N3 | H1 | 13.2° | 5.4° |
| C12 | N4 | C13 | H5 | 180.0° | 59.9° |
| C12 | N4 | C13 | H6 | 60.0° | 180.0° |
| C12 | N4 | C13 | H7 | 60.0° | 60.1° |
| C1 | C2 | N2 | C5 | 179.9° | 180.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | N2 | C5 | C6 | 179.4° | 180.0° |
| N2 | C2 | C1 | H8 | 179.8° | 90.0° |
| N2 | C2 | C1 | H9 | 60.1° | 30.0° |
| N2 | C2 | C1 | H10 | 59.9° | 150.0° |
| C12 | N3 | C10 | C11 | 49.9° | 33.5° |
| C12 | N3 | C10 | H1 | 180.0° | 179.9° |
| C12 | N3 | C10 | C9 | 130.9° | 146.7° |
| N3 | C12 | N4 | H14 | 3.7° | 0.1° |
| N2 | C5 | C6 | C11 | 147.0° | 4.7° |
| N2 | C5 | C6 | C7 | 32.7° | 175.0° |
| N2 | C5 | C4 | H2 | 179.8° | 179.9° |
| C5 | C6 | C11 | C7 | 179.7° | 179.7° |
| C5 | C6 | C11 | C10 | 179.3° | 179.8° |
| C5 | C6 | C7 | C8 | 179.2° | 180.0° |
| C6 | C5 | C4 | H2 | 0.9° | 0.1° |
| C5 | C6 | C7 | H3 | 0.8° | 0.0° |
| C5 | C6 | C11 | H13 | 0.7° | 0.0° |
| C6 | C11 | C10 | H13 | 180.0° | 179.8° |
| C6 | C11 | C10 | N3 | 179.9° | 179.7° |
| C6 | C11 | C10 | C9 | 0.6° | 0.5° |
| C11 | C6 | C7 | C8 | 0.5° | 0.3° |
| C11 | C6 | C7 | H3 | 179.5° | 179.7° |
| C11 | C10 | N3 | C9 | 179.2° | 179.8° |
| C10 | C11 | C6 | C7 | 0.4° | 0.5° |
| C11 | C10 | C9 | C8 | 1.0° | 0.2° |
| C11 | C10 | N3 | H1 | 130.1° | 146.6° |
| C11 | C10 | C9 | H12 | 179.0° | 180.0° |
| N3 | C10 | C9 | C8 | 179.8° | 180.0° |
| N3 | C10 | C9 | H12 | 0.2° | 0.2° |
| N3 | C10 | C11 | H13 | 0.1° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.9° | 0.0° |
| C6 | C7 | C8 | H4 | 179.1° | 179.9° |
| C7 | C6 | C11 | H13 | 179.6° | 179.7° |
| C10 | C9 | C8 | C7 | 1.1° | 0.0° |
| C10 | C9 | C8 | H12 | 180.0° | 179.8° |
| C9 | C10 | N3 | H1 | 49.1° | 33.2° |
| C10 | C9 | C8 | H4 | 178.9° | 180.0° |
| C9 | C10 | C11 | H13 | 179.3° | 179.8° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | H12 | 178.9° | 179.7° |
| C9 | C8 | C7 | H3 | 179.1° | 180.0° |
| H2 | C4 | C3 | H11 | 0.6° | 0.0° |
| H3 | C7 | C8 | H4 | 0.9° | 0.1° |
| H4 | C8 | C9 | H12 | 1.1° | 0.2° |
| H5 | C13 | H6 | H7 | 120.0° | 120.0° |
| H5 | C13 | N4 | H14 | 0.0° | 120.0° |
| H6 | C13 | N4 | H14 | 120.0° | 0.1° |
| H7 | C13 | N4 | H14 | 120.0° | 120.1° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
