Q4R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.41Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| O | C2 | doub | 1.21Å | 1.23Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| O2 | S | doub | 1.42Å | 1.43Å | |
| N | S | sing | 1.66Å | 1.63Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| S | C9 | sing | 1.76Å | 1.78Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C10 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C17 | sing | 1.41Å | 1.43Å | Aromatic |
| N3 | C17 | doub | 1.34Å | 1.37Å | Aromatic |
| N3 | C16 | sing | 1.31Å | 1.32Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
| C17 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.41Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.37Å | 1.36Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N2 | C4 | 117.3° | 121.8° |
| N2 | C5 | C6 | 123.6° | 120.9° |
| N2 | C5 | H3 | 118.2° | 119.5° |
| N2 | C4 | C3 | 123.5° | 120.7° |
| N2 | C4 | H2 | 118.3° | 119.7° |
| C5 | C6 | C7 | 119.6° | 119.2° |
| C6 | C5 | H3 | 118.2° | 119.5° |
| C5 | C6 | H4 | 120.2° | 120.4° |
| C4 | C3 | C7 | 118.6° | 119.0° |
| C4 | C3 | N1 | 121.6° | 120.5° |
| C3 | C4 | H2 | 118.2° | 119.7° |
| C6 | C7 | C3 | 117.3° | 118.4° |
| C6 | C7 | C8 | 120.7° | 120.8° |
| C7 | C6 | H4 | 120.2° | 120.4° |
| C7 | C3 | N1 | 119.8° | 120.5° |
| C3 | C7 | C8 | 122.0° | 120.8° |
| C3 | N1 | C2 | 127.3° | 120.0° |
| C3 | N1 | H1 | 116.4° | 120.0° |
| C7 | C8 | H5 | 109.5° | 109.4° |
| C7 | C8 | H6 | 109.4° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| N1 | C2 | O | 124.3° | 120.0° |
| N1 | C2 | C1 | 114.0° | 120.0° |
| C2 | N1 | H1 | 116.4° | 120.0° |
| O | C2 | C1 | 121.7° | 120.0° |
| C2 | C1 | N | 113.3° | 109.5° |
| C2 | C1 | H17 | 108.5° | 109.5° |
| C2 | C1 | H18 | 108.5° | 109.5° |
| C1 | N | S | 122.9° | 120.0° |
| C1 | N | C | 117.8° | 120.0° |
| N | C1 | H17 | 108.5° | 109.5° |
| N | C1 | H18 | 108.5° | 109.5° |
| O2 | S | N | 106.9° | 106.4° |
| O2 | S | C9 | 107.5° | 106.4° |
| O2 | S | O1 | 119.8° | 123.2° |
| S | N | C | 117.9° | 120.0° |
| N | S | C9 | 108.4° | 107.2° |
| N | S | O1 | 106.4° | 106.4° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.5° | 109.5° |
| C9 | S | O1 | 107.4° | 106.4° |
| S | C9 | C10 | 116.2° | 120.1° |
| S | C9 | C17 | 122.7° | 120.1° |
| C9 | C10 | C11 | 120.4° | 121.1° |
| C10 | C9 | C17 | 121.0° | 119.8° |
| C9 | C10 | H8 | 119.8° | 119.5° |
| C10 | C11 | C12 | 120.8° | 120.9° |
| C11 | C10 | H8 | 119.8° | 119.5° |
| C10 | C11 | H13 | 119.6° | 119.6° |
| C9 | C17 | N3 | 119.6° | 121.1° |
| C9 | C17 | C13 | 117.8° | 119.0° |
| C17 | N3 | C16 | 117.6° | 121.3° |
| N3 | C17 | C13 | 122.5° | 119.9° |
| N3 | C16 | C15 | 124.3° | 121.8° |
| N3 | C16 | H10 | 117.8° | 119.1° |
| C11 | C12 | C13 | 120.8° | 119.6° |
| C11 | C12 | H12 | 119.6° | 120.2° |
| C12 | C11 | H13 | 119.6° | 119.6° |
| C17 | C13 | C12 | 119.2° | 119.6° |
| C17 | C13 | C14 | 116.6° | 119.0° |
| C16 | C15 | C14 | 118.8° | 119.9° |
| C16 | C15 | H9 | 120.6° | 120.1° |
| C15 | C16 | H10 | 117.9° | 119.1° |
| C12 | C13 | C14 | 124.1° | 121.4° |
| C13 | C12 | H12 | 119.6° | 120.2° |
| C13 | C14 | C15 | 120.2° | 118.2° |
| C13 | C14 | H11 | 119.9° | 120.9° |
| C14 | C15 | H9 | 120.6° | 120.0° |
| C15 | C14 | H11 | 119.9° | 120.9° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H7 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.4° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.5° | 109.4° |
| H15 | C | H16 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C5 | C6 | H3 | 180.0° | 179.7° |
| C5 | N2 | C4 | C3 | 0.1° | 0.1° |
| N2 | C5 | C6 | C7 | 0.1° | 0.3° |
| C5 | N2 | C4 | H2 | 179.9° | 179.7° |
| N2 | C5 | C6 | H4 | 179.9° | 179.7° |
| C4 | N2 | C5 | C6 | 0.3° | 0.1° |
| N2 | C4 | C3 | H2 | 180.0° | 179.6° |
| N2 | C4 | C3 | C7 | 0.3° | 0.3° |
| N2 | C4 | C3 | N1 | 178.6° | 179.8° |
| C4 | N2 | C5 | H3 | 179.7° | 179.7° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C3 | 0.3° | 0.5° |
| C5 | C6 | C7 | C8 | 178.9° | 180.0° |
| C4 | C3 | C7 | C6 | 0.5° | 0.6° |
| C4 | C3 | C7 | N1 | 178.9° | 179.9° |
| C4 | C3 | C7 | C8 | 178.7° | 180.0° |
| C4 | C3 | N1 | C2 | 67.4° | 34.6° |
| C4 | C3 | N1 | H1 | 112.6° | 145.2° |
| C6 | C7 | C3 | C8 | 179.2° | 179.4° |
| C6 | C7 | C3 | N1 | 178.5° | 179.5° |
| C7 | C6 | C5 | H3 | 179.9° | 180.0° |
| C6 | C7 | C8 | H5 | 90.4° | 90.0° |
| C6 | C7 | C8 | H6 | 149.6° | 150.0° |
| C6 | C7 | C8 | H7 | 29.6° | 29.9° |
| C7 | C3 | N1 | C2 | 113.7° | 145.5° |
| C7 | C3 | N1 | H1 | 66.4° | 34.7° |
| C7 | C3 | C4 | H2 | 179.7° | 180.0° |
| C3 | C7 | C6 | H4 | 179.7° | 179.4° |
| C3 | C7 | C8 | H5 | 90.4° | 90.6° |
| C3 | C7 | C8 | H6 | 29.6° | 29.4° |
| C3 | C7 | C8 | H7 | 149.5° | 149.5° |
| N1 | C3 | C7 | C8 | 2.3° | 0.1° |
| C3 | N1 | C2 | H1 | 180.0° | 179.7° |
| C3 | N1 | C2 | O | 4.0° | 4.2° |
| C3 | N1 | C2 | C1 | 176.9° | 175.9° |
| N1 | C3 | C4 | H2 | 1.3° | 0.1° |
| C8 | C7 | C6 | H4 | 1.1° | 0.0° |
| C7 | C8 | H5 | H6 | 120.0° | 120.0° |
| C7 | C8 | H5 | H7 | 120.0° | 119.9° |
| C7 | C8 | H6 | H7 | 120.0° | 120.0° |
| N1 | C2 | O | C1 | 179.0° | 179.9° |
| N1 | C2 | C1 | N | 114.2° | 180.0° |
| N1 | C2 | C1 | H17 | 6.3° | 60.0° |
| N1 | C2 | C1 | H18 | 125.2° | 60.0° |
| O | C2 | C1 | N | 64.9° | 0.1° |
| O | C2 | N1 | H1 | 176.1° | 175.6° |
| O | C2 | C1 | H17 | 174.6° | 120.0° |
| O | C2 | C1 | H18 | 55.7° | 120.1° |
| C2 | C1 | N | H17 | 120.6° | 120.0° |
| C2 | C1 | N | H18 | 120.6° | 120.0° |
| C2 | C1 | N | S | 112.9° | 95.0° |
| C2 | C1 | N | C | 81.1° | 85.0° |
| C1 | C2 | N1 | H1 | 3.0° | 4.4° |
| C2 | C1 | H17 | H18 | 118.2° | 120.0° |
| C1 | N | S | O2 | 44.6° | 156.5° |
| C1 | N | S | C | 166.0° | 180.0° |
| C1 | N | S | C9 | 70.9° | 90.0° |
| C1 | N | S | O1 | 173.8° | 23.5° |
| C1 | N | C | H14 | 180.0° | 90.1° |
| C1 | N | C | H15 | 60.0° | 30.0° |
| C1 | N | C | H16 | 60.0° | 150.0° |
| N | C1 | H17 | H18 | 118.2° | 120.0° |
| O2 | S | N | C9 | 115.6° | 113.5° |
| O2 | S | N | O1 | 129.1° | 132.9° |
| O2 | S | N | C | 149.4° | 23.5° |
| O2 | S | C9 | O1 | 130.2° | 132.9° |
| O2 | S | C9 | C10 | 32.9° | 131.5° |
| O2 | S | C9 | C17 | 150.3° | 48.5° |
| N | S | C9 | O1 | 114.6° | 113.5° |
| N | S | C9 | C10 | 148.1° | 115.0° |
| N | S | C9 | C17 | 35.1° | 65.0° |
| S | N | C | H14 | 13.2° | 90.0° |
| S | N | C | H15 | 133.2° | 150.0° |
| S | N | C | H16 | 106.7° | 30.0° |
| S | N | C1 | H17 | 126.5° | 145.0° |
| S | N | C1 | H18 | 7.7° | 25.0° |
| C | N | S | C9 | 95.1° | 90.0° |
| C | N | S | O1 | 20.2° | 156.5° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C | H14 | H16 | 120.0° | 120.0° |
| N | C | H15 | H16 | 120.0° | 120.0° |
| C | N | C1 | H17 | 39.5° | 35.0° |
| C | N | C1 | H18 | 158.3° | 155.0° |
| S | C9 | C10 | C17 | 176.9° | 180.0° |
| S | C9 | C10 | C11 | 174.5° | 180.0° |
| S | C9 | C17 | N3 | 8.8° | 0.0° |
| S | C9 | C17 | C13 | 175.2° | 180.0° |
| S | C9 | C10 | H8 | 5.5° | 0.0° |
| O1 | S | C9 | C10 | 97.3° | 1.4° |
| O1 | S | C9 | C17 | 79.6° | 178.6° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C10 | C9 | C17 | N3 | 174.5° | 179.9° |
| C9 | C10 | C11 | C12 | 1.2° | 0.1° |
| C10 | C9 | C17 | C13 | 1.5° | 0.0° |
| C9 | C10 | C11 | H13 | 178.9° | 180.0° |
| C11 | C10 | C9 | C17 | 2.5° | 0.0° |
| C10 | C11 | C12 | H13 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.1° | 0.1° |
| C10 | C11 | C12 | H12 | 178.9° | 179.9° |
| C9 | C17 | N3 | C13 | 175.8° | 180.0° |
| C9 | C17 | N3 | C16 | 175.2° | 180.0° |
| C9 | C17 | C13 | C12 | 0.7° | 0.0° |
| C9 | C17 | C13 | C14 | 175.3° | 180.0° |
| C17 | C9 | C10 | H8 | 177.6° | 180.0° |
| C17 | N3 | C16 | C15 | 0.3° | 0.0° |
| N3 | C17 | C13 | C12 | 176.6° | 180.0° |
| N3 | C17 | C13 | C14 | 0.5° | 0.0° |
| C17 | N3 | C16 | H10 | 179.8° | 180.0° |
| C16 | N3 | C17 | C13 | 0.6° | 0.0° |
| N3 | C16 | C15 | H10 | 180.0° | 180.0° |
| N3 | C16 | C15 | C14 | 0.2° | 0.0° |
| N3 | C16 | C15 | H9 | 179.8° | 180.0° |
| C11 | C12 | C13 | C17 | 2.0° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 173.7° | 179.9° |
| C12 | C11 | C10 | H8 | 178.9° | 179.9° |
| C17 | C13 | C12 | C14 | 175.7° | 180.0° |
| C17 | C13 | C14 | C15 | 0.1° | 0.0° |
| C17 | C13 | C14 | H11 | 180.0° | 180.0° |
| C17 | C13 | C12 | H12 | 178.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | H11 | 179.7° | 179.9° |
| C12 | C13 | C14 | C15 | 175.9° | 180.0° |
| C12 | C13 | C14 | H11 | 4.1° | 0.1° |
| C13 | C12 | C11 | H13 | 178.9° | 179.9° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C13 | C14 | C15 | H9 | 179.7° | 180.0° |
| C14 | C13 | C12 | H12 | 6.2° | 0.0° |
| C14 | C15 | C16 | H10 | 179.8° | 180.0° |
| H3 | C5 | C6 | H4 | 0.1° | 0.0° |
| H5 | C8 | H6 | H7 | 120.0° | 120.0° |
| H8 | C10 | C11 | H13 | 1.1° | 0.0° |
| H9 | C15 | C16 | H10 | 0.2° | 0.0° |
| H9 | C15 | C14 | H11 | 0.3° | 0.1° |
| H12 | C12 | C11 | H13 | 1.1° | 0.0° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
