GUJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| S | C4 | sing | 1.76Å | 1.74Å | Aromatic |
| S | C3 | sing | 1.75Å | 1.73Å | Aromatic |
| C1 | N | doub | 1.31Å | 1.31Å | Aromatic |
| C1 | N2 | sing | 1.34Å | 1.37Å | Aromatic |
| N | N1 | sing | 1.29Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| N2 | C3 | sing | 1.40Å | 1.41Å | |
| N2 | C2 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C2 | doub | 1.30Å | 1.30Å | Aromatic |
| C3 | C14 | doub | 1.35Å | 1.41Å | Aromatic |
| C2 | C16 | sing | 1.50Å | 1.50Å | |
| C6 | C14 | sing | 1.39Å | 1.44Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C16 | O | sing | 1.44Å | 1.42Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C15 | O | sing | 1.44Å | 1.42Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 125.3° | 126.8° |
| C | C1 | N2 | 125.4° | 126.7° |
| C1 | C | H12 | 109.5° | 109.4° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.4° | 109.4° |
| C4 | S | C3 | 92.7° | 90.8° |
| S | C4 | C5 | 118.9° | 125.2° |
| S | C4 | C6 | 111.5° | 109.7° |
| S | C3 | N2 | 121.8° | 129.3° |
| S | C3 | C14 | 110.4° | 110.9° |
| N | C1 | N2 | 109.3° | 106.5° |
| C1 | N | N1 | 108.3° | 109.9° |
| C1 | N2 | C3 | 130.6° | 133.7° |
| C1 | N2 | C2 | 105.2° | 107.1° |
| N | N1 | C2 | 107.1° | 109.8° |
| C5 | C4 | C6 | 129.6° | 125.1° |
| C4 | C5 | H1 | 109.5° | 109.5° |
| C4 | C5 | H2 | 109.4° | 109.5° |
| C4 | C5 | H3 | 109.4° | 109.5° |
| C3 | N2 | C2 | 124.2° | 119.2° |
| N2 | C3 | C14 | 127.8° | 119.8° |
| N2 | C2 | N1 | 110.1° | 106.6° |
| N2 | C2 | C16 | 121.8° | 122.9° |
| C4 | C6 | C14 | 113.2° | 115.8° |
| C4 | C6 | C7 | 124.3° | 122.1° |
| N1 | C2 | C16 | 127.2° | 130.6° |
| C3 | C14 | C6 | 112.1° | 112.8° |
| C3 | C14 | C15 | 127.3° | 121.5° |
| C2 | C16 | O | 109.4° | 112.7° |
| C2 | C16 | H8 | 109.5° | 108.9° |
| C2 | C16 | H9 | 109.5° | 108.9° |
| C14 | C6 | C7 | 122.3° | 122.1° |
| C6 | C14 | C15 | 120.5° | 125.7° |
| C6 | C7 | C8 | 112.9° | 109.5° |
| C6 | C7 | H15 | 108.6° | 109.5° |
| C6 | C7 | H16 | 108.6° | 109.5° |
| C14 | C15 | O | 118.5° | 114.1° |
| C14 | C15 | H10 | 107.2° | 108.6° |
| C14 | C15 | H11 | 107.2° | 108.6° |
| C16 | O | C15 | 113.7° | 112.1° |
| O | C16 | H8 | 109.5° | 108.8° |
| O | C16 | H9 | 109.5° | 108.8° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C7 | C8 | C13 | 120.9° | 120.0° |
| C8 | C7 | H15 | 108.6° | 109.5° |
| C8 | C7 | H16 | 108.6° | 109.5° |
| O | C15 | H10 | 107.2° | 108.5° |
| O | C15 | H11 | 107.2° | 108.5° |
| C8 | C9 | C10 | 120.7° | 120.0° |
| C9 | C8 | C13 | 118.5° | 120.0° |
| C8 | C9 | H17 | 119.7° | 119.9° |
| C9 | C10 | C11 | 120.2° | 120.0° |
| C9 | C10 | H4 | 119.9° | 120.0° |
| C10 | C9 | H17 | 119.6° | 120.0° |
| C8 | C13 | C12 | 120.7° | 120.0° |
| C8 | C13 | H7 | 119.7° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.0° |
| C11 | C10 | H4 | 119.9° | 120.0° |
| C10 | C11 | H5 | 120.2° | 120.1° |
| C13 | C12 | C11 | 120.2° | 120.0° |
| C13 | C12 | H6 | 119.9° | 120.0° |
| C12 | C13 | H7 | 119.6° | 119.9° |
| C12 | C11 | H5 | 120.1° | 119.9° |
| C11 | C12 | H6 | 119.9° | 120.0° |
| H1 | C5 | H2 | 109.5° | 109.4° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 108.7° |
| H10 | C15 | H11 | 109.5° | 108.4° |
| H12 | C | H13 | 109.4° | 109.5° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H15 | C7 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | N2 | 179.2° | 179.7° |
| C | C1 | N | N1 | 178.8° | 179.3° |
| C | C1 | N2 | C3 | 0.8° | 4.3° |
| C | C1 | N2 | C2 | 177.9° | 177.8° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 119.9° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| S | C4 | C5 | C6 | 179.4° | 180.0° |
| C4 | S | C3 | N2 | 177.0° | 176.2° |
| C4 | S | C3 | C14 | 1.0° | 1.5° |
| S | C4 | C6 | C14 | 0.2° | 0.5° |
| S | C4 | C6 | C7 | 175.4° | 179.6° |
| S | C4 | C5 | H1 | 0.0° | 95.0° |
| S | C4 | C5 | H2 | 120.0° | 25.0° |
| S | C4 | C5 | H3 | 120.0° | 145.0° |
| S | C3 | N2 | C1 | 32.7° | 46.6° |
| C3 | S | C4 | C5 | 179.1° | 179.5° |
| S | C3 | N2 | C14 | 177.5° | 177.4° |
| S | C3 | N2 | C2 | 148.8° | 135.8° |
| C3 | S | C4 | C6 | 0.5° | 0.6° |
| S | C3 | C14 | C6 | 1.2° | 2.0° |
| S | C3 | C14 | C15 | 178.6° | 177.3° |
| N | C1 | N2 | C3 | 179.9° | 175.4° |
| N | C1 | N2 | C2 | 1.2° | 2.4° |
| C1 | N | N1 | C2 | 0.7° | 0.9° |
| N | C1 | C | H12 | 0.0° | 90.0° |
| N | C1 | C | H13 | 120.0° | 149.9° |
| N | C1 | C | H14 | 120.0° | 30.0° |
| N2 | C1 | N | N1 | 0.3° | 1.0° |
| C1 | N2 | C3 | C2 | 178.5° | 177.6° |
| C1 | N2 | C2 | N1 | 1.7° | 3.0° |
| C1 | N2 | C3 | C14 | 144.8° | 136.0° |
| C1 | N2 | C2 | C16 | 168.1° | 176.5° |
| N2 | C1 | C | H12 | 179.1° | 90.3° |
| N2 | C1 | C | H13 | 59.1° | 29.7° |
| N2 | C1 | C | H14 | 60.9° | 149.7° |
| N | N1 | C2 | N2 | 1.5° | 2.4° |
| N | N1 | C2 | C16 | 167.7° | 177.0° |
| C5 | C4 | C6 | C14 | 179.6° | 179.5° |
| C5 | C4 | C6 | C7 | 4.1° | 0.5° |
| C4 | C5 | H1 | H2 | 120.0° | 120.0° |
| C4 | C5 | H1 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| C3 | N2 | C2 | N1 | 179.5° | 175.2° |
| C3 | N2 | C2 | C16 | 10.7° | 5.3° |
| N2 | C3 | C14 | C6 | 176.5° | 175.9° |
| N2 | C3 | C14 | C15 | 3.6° | 4.8° |
| N2 | C2 | N1 | C16 | 169.2° | 179.5° |
| C2 | N2 | C3 | C14 | 33.7° | 41.6° |
| N2 | C2 | C16 | O | 56.0° | 75.2° |
| N2 | C2 | C16 | H8 | 176.0° | 45.6° |
| N2 | C2 | C16 | H9 | 64.0° | 164.0° |
| C4 | C6 | C14 | C3 | 0.9° | 1.6° |
| C4 | C6 | C14 | C7 | 175.7° | 180.0° |
| C4 | C6 | C14 | C15 | 178.9° | 177.6° |
| C4 | C6 | C7 | C8 | 105.9° | 84.5° |
| C6 | C4 | C5 | H1 | 179.5° | 85.0° |
| C6 | C4 | C5 | H2 | 59.4° | 155.1° |
| C6 | C4 | C5 | H3 | 60.6° | 35.1° |
| C4 | C6 | C7 | H15 | 133.6° | 35.5° |
| C4 | C6 | C7 | H16 | 14.6° | 155.5° |
| N1 | C2 | C16 | O | 112.0° | 105.4° |
| N1 | C2 | C16 | H8 | 8.0° | 133.8° |
| N1 | C2 | C16 | H9 | 128.0° | 15.4° |
| C3 | C14 | C6 | C15 | 179.8° | 179.3° |
| C3 | C14 | C6 | C7 | 174.8° | 178.4° |
| C3 | C14 | C15 | O | 0.1° | 75.5° |
| C3 | C14 | C15 | H10 | 121.2° | 45.7° |
| C3 | C14 | C15 | H11 | 121.3° | 163.4° |
| C2 | C16 | O | H8 | 120.0° | 120.9° |
| C2 | C16 | O | H9 | 120.0° | 120.8° |
| C2 | C16 | O | C15 | 92.1° | 41.0° |
| C2 | C16 | H8 | H9 | 120.0° | 118.5° |
| C14 | C6 | C7 | C8 | 69.3° | 95.5° |
| C6 | C14 | C15 | O | 179.9° | 105.3° |
| C6 | C14 | C15 | H10 | 58.6° | 133.5° |
| C6 | C14 | C15 | H11 | 58.8° | 15.8° |
| C14 | C6 | C7 | H15 | 51.2° | 144.5° |
| C14 | C6 | C7 | H16 | 170.2° | 24.5° |
| C7 | C6 | C14 | C15 | 5.4° | 2.4° |
| C6 | C7 | C8 | H15 | 120.5° | 120.0° |
| C6 | C7 | C8 | H16 | 120.5° | 120.0° |
| C6 | C7 | C8 | C9 | 53.9° | 84.7° |
| C6 | C7 | C8 | C13 | 124.0° | 95.0° |
| C6 | C7 | H15 | H16 | 118.4° | 120.0° |
| C14 | C15 | O | C16 | 51.7° | 41.4° |
| C14 | C15 | O | H10 | 121.3° | 121.3° |
| C14 | C15 | O | H11 | 121.3° | 121.2° |
| C14 | C15 | H10 | H11 | 115.9° | 117.8° |
| O | C16 | H8 | H9 | 120.1° | 118.3° |
| C16 | O | C15 | H10 | 69.6° | 79.9° |
| C16 | O | C15 | H11 | 173.0° | 162.5° |
| C7 | C8 | C9 | C13 | 177.9° | 179.7° |
| C7 | C8 | C9 | C10 | 178.6° | 179.7° |
| C7 | C8 | C13 | C12 | 177.4° | 180.0° |
| C7 | C8 | C13 | H7 | 2.6° | 0.0° |
| C8 | C7 | H15 | H16 | 118.4° | 120.0° |
| C7 | C8 | C9 | H17 | 1.4° | 0.0° |
| C15 | O | C16 | H8 | 148.0° | 79.8° |
| C15 | O | C16 | H9 | 27.9° | 161.9° |
| O | C15 | H10 | H11 | 115.9° | 117.7° |
| C8 | C9 | C10 | H17 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.8° | 0.6° |
| C9 | C8 | C13 | C12 | 0.5° | 0.2° |
| C8 | C9 | C10 | H4 | 179.3° | 179.7° |
| C9 | C8 | C13 | H7 | 179.5° | 179.7° |
| C9 | C8 | C7 | H15 | 174.4° | 155.2° |
| C9 | C8 | C7 | H16 | 66.6° | 35.3° |
| C10 | C9 | C8 | C13 | 0.7° | 0.6° |
| C9 | C10 | C11 | H4 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 0.4° | 0.4° |
| C9 | C10 | C11 | H5 | 179.7° | 179.7° |
| C8 | C13 | C12 | H7 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 1.6° | 0.0° |
| C8 | C13 | C12 | H6 | 178.4° | 180.0° |
| C13 | C8 | C7 | H15 | 3.5° | 25.0° |
| C13 | C8 | C7 | H16 | 115.5° | 145.0° |
| C13 | C8 | C9 | H17 | 179.3° | 179.7° |
| C10 | C11 | C12 | C13 | 1.5° | 0.1° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C10 | C11 | C12 | H6 | 178.4° | 180.0° |
| C11 | C10 | C9 | H17 | 179.2° | 179.7° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | H5 | 178.5° | 180.0° |
| C12 | C11 | C10 | H4 | 179.6° | 180.0° |
| C11 | C12 | C13 | H7 | 178.4° | 180.0° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H4 | C10 | C11 | H5 | 0.4° | 0.1° |
| H4 | C10 | C9 | H17 | 0.7° | 0.0° |
| H5 | C11 | C12 | H6 | 1.5° | 0.0° |
| H6 | C12 | C13 | H7 | 1.6° | 0.0° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
