2UG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | N3 | sing | 1.39Å | 1.36Å | |
| C6 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C7 | sing | 1.39Å | 1.41Å | |
| C3 | N5 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.49Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| N1 | C | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
| C | N6 | sing | 1.33Å | 1.35Å | Aromatic |
| C | N | sing | 1.38Å | 1.34Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.53Å | 1.50Å | |
| C14 | C15 | sing | 1.53Å | 1.49Å | |
| N4 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.49Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C5 | C4 | 123.5° | 119.3° |
| C5 | N2 | C6 | 115.4° | 121.0° |
| N2 | C5 | H12 | 118.3° | 120.3° |
| C5 | C4 | C3 | 116.9° | 118.5° |
| C4 | C5 | H12 | 118.3° | 120.4° |
| C5 | C4 | H13 | 121.6° | 120.8° |
| N2 | C6 | N3 | 114.8° | 119.1° |
| N2 | C6 | N5 | 126.3° | 121.7° |
| C4 | C3 | N5 | 121.6° | 118.9° |
| C4 | C3 | C2 | 121.3° | 120.5° |
| C3 | C4 | H13 | 121.5° | 120.7° |
| N3 | C6 | N5 | 118.9° | 119.2° |
| C6 | N3 | C7 | 133.9° | 120.0° |
| C6 | N3 | H14 | 113.1° | 120.0° |
| C6 | N5 | C3 | 116.4° | 120.7° |
| N3 | C7 | C11 | 118.8° | 120.9° |
| N3 | C7 | C8 | 122.3° | 120.8° |
| C7 | N3 | H14 | 113.1° | 120.0° |
| N5 | C3 | C2 | 117.0° | 120.6° |
| C3 | C2 | C1 | 118.6° | 120.9° |
| C3 | C2 | C12 | 126.0° | 120.9° |
| C2 | C1 | N1 | 124.9° | 119.0° |
| C1 | C2 | C12 | 115.2° | 118.3° |
| C2 | C1 | H1 | 117.5° | 120.5° |
| C1 | N1 | C | 115.2° | 120.9° |
| N1 | C1 | H1 | 117.5° | 120.5° |
| C7 | C11 | C10 | 118.2° | 119.1° |
| C11 | C7 | C8 | 118.9° | 118.3° |
| C7 | C11 | H2 | 120.9° | 120.4° |
| C11 | C10 | N4 | 123.9° | 120.8° |
| C10 | C11 | H2 | 120.9° | 120.5° |
| C11 | C10 | H15 | 118.1° | 119.6° |
| C7 | C8 | C9 | 118.2° | 119.0° |
| C7 | C8 | H17 | 120.9° | 120.5° |
| C2 | C12 | C13 | 124.7° | 120.5° |
| C2 | C12 | N6 | 120.9° | 119.1° |
| N1 | C | N6 | 125.5° | 121.9° |
| N1 | C | N | 117.4° | 119.1° |
| C10 | N4 | C9 | 117.1° | 122.0° |
| N4 | C10 | H15 | 118.1° | 119.6° |
| C8 | C9 | N4 | 123.8° | 120.8° |
| C8 | C9 | H16 | 118.1° | 119.5° |
| C9 | C8 | H17 | 120.9° | 120.5° |
| C13 | C12 | N6 | 114.0° | 120.5° |
| C12 | C13 | C14 | 116.8° | 109.4° |
| C12 | C13 | H3 | 107.6° | 109.5° |
| C12 | C13 | H4 | 107.6° | 109.4° |
| C12 | N6 | C | 118.2° | 120.9° |
| N6 | C | N | 117.1° | 119.0° |
| C | N | H10 | 109.5° | 120.0° |
| C | N | H11 | 109.5° | 120.0° |
| C13 | C14 | C16 | 119.7° | 117.5° |
| C13 | C14 | C15 | 116.1° | 117.5° |
| C14 | C13 | H3 | 107.6° | 109.5° |
| C14 | C13 | H4 | 107.6° | 109.4° |
| C13 | C14 | H5 | 116.0° | 115.6° |
| C16 | C14 | C15 | 59.9° | 60.0° |
| C14 | C16 | C15 | 59.8° | 60.0° |
| C16 | C14 | H5 | 116.6° | 117.5° |
| C14 | C16 | H8 | 120.0° | 117.5° |
| C14 | C16 | H9 | 120.0° | 117.5° |
| C14 | C15 | C16 | 60.3° | 60.0° |
| C15 | C14 | H5 | 116.8° | 117.5° |
| C14 | C15 | H6 | 119.9° | 117.6° |
| C14 | C15 | H7 | 119.9° | 117.5° |
| N4 | C9 | H16 | 118.1° | 119.7° |
| C16 | C15 | H6 | 119.9° | 117.5° |
| C16 | C15 | H7 | 119.9° | 117.5° |
| C15 | C16 | H8 | 120.0° | 117.5° |
| C15 | C16 | H9 | 120.0° | 117.5° |
| H3 | C13 | H4 | 109.4° | 109.5° |
| H6 | C15 | H7 | 109.5° | 115.5° |
| H8 | C16 | H9 | 109.5° | 115.6° |
| H10 | N | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C5 | C4 | H12 | 180.0° | 179.8° |
| N2 | C5 | C4 | C3 | 0.4° | 0.6° |
| C5 | N2 | C6 | N3 | 178.9° | 180.0° |
| C5 | N2 | C6 | N5 | 0.1° | 0.1° |
| N2 | C5 | C4 | H13 | 179.5° | 180.0° |
| C4 | C5 | N2 | C6 | 0.0° | 0.3° |
| C5 | C4 | C3 | H13 | 180.0° | 179.4° |
| C5 | C4 | C3 | N5 | 1.0° | 0.6° |
| C5 | C4 | C3 | C2 | 174.5° | 179.7° |
| N2 | C6 | N3 | N5 | 179.1° | 179.9° |
| N2 | C6 | N3 | C7 | 179.1° | 5.6° |
| N2 | C6 | N5 | C3 | 0.7° | 0.1° |
| C6 | N2 | C5 | H12 | 180.0° | 180.0° |
| N2 | C6 | N3 | H14 | 0.9° | 174.5° |
| C4 | C3 | N5 | C6 | 1.1° | 0.3° |
| C4 | C3 | N5 | C2 | 175.7° | 179.7° |
| C4 | C3 | C2 | C1 | 26.5° | 43.4° |
| C4 | C3 | C2 | C12 | 148.8° | 136.7° |
| C3 | C4 | C5 | H12 | 179.6° | 179.6° |
| C6 | N3 | C7 | H14 | 180.0° | 179.9° |
| N3 | C6 | N5 | C3 | 178.3° | 180.0° |
| C6 | N3 | C7 | C11 | 174.0° | 34.1° |
| C6 | N3 | C7 | C8 | 6.2° | 145.9° |
| N5 | C6 | N3 | C7 | 0.0° | 174.5° |
| C6 | N5 | C3 | C2 | 174.6° | 179.9° |
| N5 | C6 | N3 | H14 | 180.0° | 5.4° |
| N3 | C7 | C11 | C8 | 179.8° | 179.9° |
| N3 | C7 | C11 | C10 | 179.7° | 180.0° |
| N3 | C7 | C8 | C9 | 179.6° | 180.0° |
| N3 | C7 | C11 | H2 | 0.3° | 0.3° |
| N3 | C7 | C8 | H17 | 0.4° | 0.0° |
| N5 | C3 | C2 | C1 | 149.2° | 136.9° |
| N5 | C3 | C2 | C12 | 35.5° | 43.0° |
| N5 | C3 | C4 | H13 | 178.9° | 180.0° |
| C3 | C2 | C1 | C12 | 175.9° | 179.9° |
| C3 | C2 | C1 | N1 | 172.3° | 179.9° |
| C3 | C2 | C12 | C13 | 15.4° | 0.1° |
| C3 | C2 | C12 | N6 | 171.4° | 180.0° |
| C3 | C2 | C1 | H1 | 7.7° | 0.2° |
| C2 | C3 | C4 | H13 | 5.5° | 0.4° |
| C2 | C1 | N1 | H1 | 180.0° | 179.7° |
| C2 | C1 | N1 | C | 0.6° | 0.1° |
| C1 | C2 | C12 | C13 | 169.1° | 180.0° |
| C1 | C2 | C12 | N6 | 4.1° | 0.1° |
| N1 | C1 | C2 | C12 | 3.6° | 0.0° |
| C1 | N1 | C | N6 | 2.2° | 0.1° |
| C1 | N1 | C | N | 175.2° | 179.9° |
| C7 | C11 | C10 | H2 | 180.0° | 179.7° |
| C7 | C11 | C10 | N4 | 0.7° | 0.0° |
| C11 | C7 | C8 | C9 | 0.2° | 0.1° |
| C11 | C7 | N3 | H14 | 6.0° | 145.9° |
| C7 | C11 | C10 | H15 | 179.3° | 179.9° |
| C11 | C7 | C8 | H17 | 179.8° | 180.0° |
| C10 | C11 | C7 | C8 | 0.5° | 0.0° |
| C11 | C10 | N4 | H15 | 180.0° | 180.0° |
| C11 | C10 | N4 | C9 | 0.0° | 0.1° |
| C7 | C8 | C9 | H17 | 180.0° | 180.0° |
| C7 | C8 | C9 | N4 | 0.9° | 0.1° |
| C8 | C7 | C11 | H2 | 179.5° | 179.8° |
| C8 | C7 | N3 | H14 | 173.8° | 34.2° |
| C7 | C8 | C9 | H16 | 179.1° | 180.0° |
| C2 | C12 | C13 | N6 | 173.7° | 179.9° |
| C2 | C12 | N6 | C | 1.8° | 0.0° |
| C2 | C12 | C13 | C14 | 115.0° | 95.5° |
| C12 | C2 | C1 | H1 | 176.4° | 179.7° |
| C2 | C12 | C13 | H3 | 6.1° | 144.5° |
| C2 | C12 | C13 | H4 | 124.0° | 24.4° |
| N1 | C | N6 | C12 | 1.6° | 0.0° |
| N1 | C | N6 | N | 177.4° | 180.0° |
| C | N1 | C1 | H1 | 179.4° | 179.8° |
| N1 | C | N | H10 | 0.0° | 180.0° |
| N1 | C | N | H11 | 120.0° | 0.0° |
| C10 | N4 | C9 | C8 | 0.9° | 0.1° |
| N4 | C10 | C11 | H2 | 179.4° | 179.8° |
| C10 | N4 | C9 | H16 | 179.2° | 180.0° |
| C8 | C9 | N4 | H16 | 180.0° | 179.9° |
| C13 | C12 | N6 | C | 172.1° | 180.0° |
| C12 | C13 | C14 | H3 | 121.1° | 120.0° |
| C12 | C13 | C14 | H4 | 121.1° | 119.9° |
| C12 | C13 | C14 | C16 | 59.6° | 175.0° |
| C12 | C13 | C14 | C15 | 128.3° | 116.4° |
| C12 | C13 | H3 | H4 | 116.7° | 120.0° |
| C12 | C13 | C14 | H5 | 88.8° | 29.3° |
| C12 | N6 | C | N | 175.8° | 180.0° |
| N6 | C12 | C13 | C14 | 71.4° | 84.6° |
| N6 | C12 | C13 | H3 | 167.5° | 35.4° |
| N6 | C12 | C13 | H4 | 49.7° | 155.5° |
| N6 | C | N | H10 | 177.6° | 0.0° |
| N6 | C | N | H11 | 57.6° | 180.0° |
| C | N | H10 | H11 | 120.0° | 180.0° |
| C13 | C14 | C16 | C15 | 104.8° | 107.5° |
| C13 | C14 | C16 | H5 | 148.2° | 145.0° |
| C13 | C14 | C15 | H5 | 142.6° | 145.0° |
| C14 | C13 | H3 | H4 | 116.6° | 120.0° |
| C13 | C14 | C15 | H6 | 139.8° | 145.0° |
| C13 | C14 | C15 | H7 | 1.1° | 0.0° |
| C13 | C14 | C16 | H8 | 4.6° | 0.0° |
| C13 | C14 | C16 | H9 | 145.8° | 145.0° |
| C16 | C14 | C15 | H5 | 106.7° | 107.5° |
| C14 | C16 | C15 | H8 | 109.4° | 107.4° |
| C14 | C16 | C15 | H9 | 109.4° | 107.5° |
| C16 | C14 | C13 | H3 | 179.3° | 65.0° |
| C16 | C14 | C13 | H4 | 61.4° | 55.1° |
| C16 | C14 | C15 | H6 | 109.5° | 107.5° |
| C16 | C14 | C15 | H7 | 109.6° | 107.5° |
| C14 | C16 | H8 | H9 | 144.9° | 145.6° |
| C15 | C14 | C13 | H3 | 110.6° | 3.7° |
| C15 | C14 | C13 | H4 | 7.2° | 123.7° |
| C14 | C15 | H6 | H7 | 144.6° | 145.7° |
| C9 | N4 | C10 | H15 | 180.0° | 179.9° |
| N4 | C9 | C8 | H17 | 179.1° | 179.9° |
| C16 | C15 | H6 | H7 | 144.5° | 145.6° |
| C15 | C16 | H8 | H9 | 144.9° | 145.7° |
| H2 | C11 | C10 | H15 | 0.6° | 0.2° |
| H3 | C13 | C14 | H5 | 32.3° | 149.3° |
| H4 | C13 | C14 | H5 | 150.2° | 90.6° |
| H5 | C14 | C15 | H6 | 2.8° | 0.0° |
| H5 | C14 | C15 | H7 | 143.7° | 145.0° |
| H5 | C14 | C16 | H8 | 143.6° | 145.0° |
| H5 | C14 | C16 | H9 | 2.4° | 0.0° |
| H6 | C15 | C16 | H8 | 141.1° | 145.0° |
| H6 | C15 | C16 | H9 | 0.2° | 0.1° |
| H7 | C15 | C16 | H8 | 0.2° | 0.0° |
| H7 | C15 | C16 | H9 | 141.1° | 145.0° |
| H12 | C5 | C4 | H13 | 0.4° | 0.3° |
| H16 | C9 | C8 | H17 | 0.9° | 0.0° |
