5GN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C12 | sing | 1.89Å | 1.90Å | |
| S1 | C16 | sing | 1.76Å | 1.75Å | |
| S1 | C15 | sing | 1.81Å | 1.81Å | |
| N3 | C16 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C20 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.50Å | |
| C16 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| C15 | C | sing | 1.51Å | 1.51Å | |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| O | C | doub | 1.21Å | 1.23Å | |
| C | N | sing | 1.35Å | 1.36Å | |
| C11 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| N2 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
| C19 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| N | C1 | sing | 1.39Å | 1.38Å | |
| C14 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| S | C1 | sing | 1.71Å | 1.72Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.73Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C1 | N1 | doub | 1.30Å | 1.30Å | Aromatic |
| C10 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C10 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C12 | C13 | 118.8° | 119.5° |
| BR | C12 | C11 | 118.9° | 119.5° |
| C16 | S1 | C15 | 102.1° | 100.0° |
| S1 | C16 | N3 | 112.0° | 119.3° |
| S1 | C16 | N2 | 120.0° | 119.2° |
| S1 | C15 | C | 121.5° | 109.4° |
| S1 | C15 | H11 | 106.4° | 109.5° |
| S1 | C15 | H12 | 106.4° | 109.5° |
| C16 | N3 | C20 | 115.6° | 120.8° |
| N3 | C16 | N2 | 127.8° | 121.5° |
| N3 | C20 | C21 | 116.7° | 120.4° |
| N3 | C20 | C19 | 121.2° | 119.2° |
| C21 | C20 | C19 | 122.2° | 120.4° |
| C20 | C21 | H13 | 109.5° | 109.5° |
| C20 | C21 | H14 | 109.5° | 109.5° |
| C20 | C21 | H15 | 109.5° | 109.5° |
| C16 | N2 | C17 | 115.6° | 120.7° |
| C15 | C | O | 122.0° | 120.0° |
| C15 | C | N | 114.2° | 120.0° |
| C | C15 | H11 | 106.4° | 109.5° |
| C | C15 | H12 | 106.4° | 109.5° |
| C20 | C19 | C17 | 118.4° | 118.6° |
| C20 | C19 | H16 | 120.8° | 120.7° |
| C13 | C12 | C11 | 122.2° | 121.0° |
| C12 | C13 | C14 | 119.5° | 121.0° |
| C12 | C13 | H8 | 120.2° | 119.5° |
| C12 | C11 | C10 | 120.0° | 119.6° |
| C12 | C11 | H1 | 120.0° | 120.2° |
| C13 | C14 | C9 | 121.1° | 119.6° |
| C14 | C13 | H8 | 120.3° | 119.5° |
| C13 | C14 | H9 | 119.4° | 120.1° |
| O | C | N | 123.8° | 120.0° |
| C | N | C1 | 124.3° | 120.0° |
| C | N | H10 | 117.9° | 120.0° |
| C11 | C10 | C9 | 118.1° | 119.4° |
| C11 | C10 | C5 | 122.8° | 121.3° |
| C10 | C11 | H1 | 120.0° | 120.2° |
| N2 | C17 | C19 | 121.4° | 119.2° |
| N2 | C17 | C18 | 116.4° | 120.4° |
| C19 | C17 | C18 | 122.2° | 120.4° |
| C17 | C19 | H16 | 120.8° | 120.7° |
| N | C1 | S | 124.3° | 125.0° |
| N | C1 | N1 | 120.0° | 124.9° |
| C1 | N | H10 | 117.9° | 120.0° |
| C14 | C9 | C10 | 119.0° | 119.4° |
| C14 | C9 | C8 | 122.1° | 121.3° |
| C9 | C14 | H9 | 119.4° | 120.2° |
| C1 | S | C3 | 89.0° | 90.3° |
| S | C1 | N1 | 115.5° | 110.1° |
| S | C3 | C4 | 122.3° | 125.9° |
| S | C3 | C2 | 108.9° | 108.1° |
| C17 | C18 | H17 | 109.5° | 109.4° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H19 | 109.4° | 109.4° |
| C1 | N1 | C2 | 109.4° | 116.9° |
| C9 | C10 | C5 | 119.0° | 119.3° |
| C10 | C9 | C8 | 118.9° | 119.3° |
| C10 | C5 | C4 | 121.2° | 120.1° |
| C10 | C5 | C6 | 118.8° | 119.7° |
| C9 | C8 | C7 | 120.6° | 119.7° |
| C9 | C8 | H3 | 119.7° | 120.1° |
| N1 | C2 | C3 | 117.2° | 114.6° |
| N1 | C2 | H7 | 121.4° | 122.7° |
| C4 | C3 | C2 | 128.8° | 126.0° |
| C3 | C4 | C5 | 113.6° | 109.5° |
| C3 | C4 | H4 | 108.4° | 109.5° |
| C3 | C4 | H5 | 108.4° | 109.5° |
| C3 | C2 | H7 | 121.4° | 122.7° |
| C4 | C5 | C6 | 120.0° | 120.2° |
| C5 | C4 | H4 | 108.4° | 109.5° |
| C5 | C4 | H5 | 108.4° | 109.5° |
| C5 | C6 | C7 | 121.8° | 121.0° |
| C5 | C6 | H2 | 119.1° | 119.5° |
| C8 | C7 | C6 | 120.9° | 121.0° |
| C7 | C8 | H3 | 119.7° | 120.1° |
| C8 | C7 | H6 | 119.6° | 119.5° |
| C7 | C6 | H2 | 119.1° | 119.5° |
| C6 | C7 | H6 | 119.6° | 119.5° |
| H4 | C4 | H5 | 109.5° | 109.4° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H13 | C21 | H15 | 109.5° | 109.4° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C12 | C13 | C11 | 177.1° | 180.0° |
| BR | C12 | C13 | C14 | 176.0° | 179.5° |
| BR | C12 | C11 | C10 | 176.1° | 180.0° |
| BR | C12 | C11 | H1 | 3.9° | 0.2° |
| BR | C12 | C13 | H8 | 3.9° | 0.0° |
| S1 | C16 | N3 | N2 | 174.2° | 179.9° |
| S1 | C16 | N3 | C20 | 174.9° | 180.0° |
| C16 | S1 | C15 | C | 84.1° | 180.0° |
| S1 | C16 | N2 | C17 | 176.6° | 180.0° |
| C16 | S1 | C15 | H11 | 154.2° | 60.0° |
| C16 | S1 | C15 | H12 | 37.6° | 60.0° |
| C15 | S1 | C16 | N3 | 163.6° | 180.0° |
| C15 | S1 | C16 | N2 | 11.1° | 0.0° |
| S1 | C15 | C | H11 | 121.7° | 120.0° |
| S1 | C15 | C | H12 | 121.7° | 120.0° |
| S1 | C15 | C | O | 113.4° | 0.0° |
| S1 | C15 | C | N | 68.1° | 180.0° |
| S1 | C15 | H11 | H12 | 114.5° | 120.1° |
| C16 | N3 | C20 | C21 | 179.4° | 180.0° |
| C16 | N3 | C20 | C19 | 1.2° | 0.1° |
| N3 | C16 | N2 | C17 | 2.9° | 0.0° |
| N3 | C20 | C21 | C19 | 179.4° | 179.9° |
| C20 | N3 | C16 | N2 | 0.7° | 0.1° |
| N3 | C20 | C19 | C17 | 0.9° | 0.0° |
| N3 | C20 | C21 | H13 | 0.0° | 90.0° |
| N3 | C20 | C21 | H14 | 120.0° | 149.9° |
| N3 | C20 | C21 | H15 | 120.0° | 29.9° |
| N3 | C20 | C19 | H16 | 179.2° | 180.0° |
| C21 | C20 | C19 | C17 | 179.8° | 179.9° |
| C20 | C21 | H13 | H14 | 120.0° | 120.1° |
| C20 | C21 | H13 | H15 | 120.0° | 120.0° |
| C20 | C21 | H14 | H15 | 120.0° | 120.0° |
| C21 | C20 | C19 | H16 | 0.2° | 0.0° |
| C16 | N2 | C17 | C19 | 3.1° | 0.0° |
| C16 | N2 | C17 | C18 | 173.3° | 180.0° |
| C15 | C | O | N | 178.3° | 180.0° |
| C15 | C | N | C1 | 166.6° | 180.0° |
| C15 | C | N | H10 | 13.3° | 0.0° |
| C | C15 | H11 | H12 | 114.6° | 120.0° |
| C20 | C19 | C17 | N2 | 1.4° | 0.0° |
| C20 | C19 | C17 | H16 | 180.0° | 180.0° |
| C20 | C19 | C17 | C18 | 174.7° | 180.0° |
| C19 | C20 | C21 | H13 | 179.4° | 90.0° |
| C19 | C20 | C21 | H14 | 59.4° | 30.0° |
| C19 | C20 | C21 | H15 | 60.6° | 150.0° |
| C12 | C13 | C14 | H8 | 180.0° | 179.5° |
| C13 | C12 | C11 | C10 | 0.9° | 0.0° |
| C12 | C13 | C14 | C9 | 0.3° | 0.8° |
| C13 | C12 | C11 | H1 | 179.1° | 179.7° |
| C12 | C13 | C14 | H9 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 1.0° | 0.6° |
| C12 | C11 | C10 | H1 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 0.1° | 0.3° |
| C12 | C11 | C10 | C5 | 178.3° | 179.8° |
| C11 | C12 | C13 | H8 | 179.0° | 179.9° |
| C13 | C14 | C9 | H9 | 180.0° | 179.2° |
| C13 | C14 | C9 | C10 | 0.5° | 0.5° |
| C13 | C14 | C9 | C8 | 178.4° | 179.5° |
| O | C | N | C1 | 14.9° | 0.0° |
| O | C | N | H10 | 165.1° | 180.0° |
| O | C | C15 | H11 | 8.2° | 120.0° |
| O | C | C15 | H12 | 124.9° | 120.0° |
| C | N | C1 | H10 | 180.0° | 180.0° |
| C | N | C1 | S | 9.1° | 179.8° |
| C | N | C1 | N1 | 176.6° | 0.0° |
| N | C | C15 | H11 | 170.2° | 60.0° |
| N | C | C15 | H12 | 53.6° | 60.0° |
| C11 | C10 | C9 | C14 | 0.6° | 0.1° |
| C11 | C10 | C9 | C5 | 178.5° | 179.9° |
| C11 | C10 | C9 | C8 | 178.4° | 180.0° |
| C11 | C10 | C5 | C4 | 3.5° | 0.1° |
| C11 | C10 | C5 | C6 | 178.4° | 180.0° |
| N2 | C17 | C19 | C18 | 176.1° | 179.9° |
| N2 | C17 | C19 | H16 | 178.6° | 180.0° |
| N2 | C17 | C18 | H17 | 0.0° | 90.0° |
| N2 | C17 | C18 | H18 | 120.0° | 150.0° |
| N2 | C17 | C18 | H19 | 120.0° | 30.0° |
| C19 | C17 | C18 | H17 | 176.3° | 90.0° |
| C19 | C17 | C18 | H18 | 63.7° | 30.0° |
| C19 | C17 | C18 | H19 | 56.3° | 150.0° |
| N | C1 | S | N1 | 174.5° | 179.9° |
| N | C1 | S | C3 | 173.2° | 179.9° |
| N | C1 | N1 | C2 | 173.6° | 180.0° |
| C14 | C9 | C10 | C8 | 179.0° | 180.0° |
| C14 | C9 | C10 | C5 | 179.1° | 180.0° |
| C14 | C9 | C8 | C7 | 179.4° | 180.0° |
| C14 | C9 | C8 | H3 | 0.6° | 0.0° |
| C9 | C14 | C13 | H8 | 179.8° | 179.7° |
| S | C1 | N1 | C2 | 1.1° | 0.1° |
| C1 | S | C3 | C4 | 179.0° | 180.0° |
| C1 | S | C3 | C2 | 1.1° | 0.3° |
| S | C1 | N | H10 | 170.9° | 0.1° |
| C3 | S | C1 | N1 | 1.3° | 0.2° |
| S | C3 | C2 | N1 | 0.8° | 0.3° |
| S | C3 | C4 | C2 | 179.9° | 179.7° |
| S | C3 | C4 | C5 | 145.2° | 90.3° |
| S | C3 | C4 | H4 | 24.6° | 29.7° |
| S | C3 | C4 | H5 | 94.2° | 149.7° |
| S | C3 | C2 | H7 | 179.2° | 179.8° |
| C18 | C17 | C19 | H16 | 5.3° | 0.0° |
| C17 | C18 | H17 | H18 | 120.0° | 120.0° |
| C17 | C18 | H17 | H19 | 120.0° | 120.0° |
| C17 | C18 | H18 | H19 | 120.0° | 120.0° |
| C1 | N1 | C2 | C3 | 0.2° | 0.1° |
| C1 | N1 | C2 | H7 | 179.8° | 180.0° |
| N1 | C1 | N | H10 | 3.4° | 180.0° |
| C9 | C10 | C5 | C4 | 178.1° | 180.0° |
| C9 | C10 | C5 | C6 | 0.0° | 0.1° |
| C10 | C9 | C8 | C7 | 0.4° | 0.1° |
| C9 | C10 | C11 | H1 | 179.9° | 180.0° |
| C10 | C9 | C8 | H3 | 179.6° | 180.0° |
| C10 | C9 | C14 | H9 | 179.5° | 179.7° |
| C5 | C10 | C9 | C8 | 0.1° | 0.1° |
| C10 | C5 | C4 | C3 | 71.5° | 85.0° |
| C10 | C5 | C4 | C6 | 178.1° | 179.9° |
| C10 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C10 | C11 | H1 | 1.7° | 0.1° |
| C10 | C5 | C6 | H2 | 179.8° | 180.0° |
| C10 | C5 | C4 | H4 | 49.1° | 35.0° |
| C10 | C5 | C4 | H5 | 167.9° | 155.0° |
| C9 | C8 | C7 | H3 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.7° | 0.0° |
| C9 | C8 | C7 | H6 | 179.3° | 179.9° |
| C8 | C9 | C14 | H9 | 1.6° | 0.3° |
| N1 | C2 | C3 | C4 | 179.3° | 179.9° |
| N1 | C2 | C3 | H7 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 120.6° | 120.0° |
| C3 | C4 | C5 | H5 | 120.6° | 120.0° |
| C3 | C4 | C5 | C6 | 106.6° | 94.9° |
| C3 | C4 | H4 | H5 | 118.1° | 119.9° |
| C4 | C3 | C2 | H7 | 0.7° | 0.1° |
| C2 | C3 | C4 | C5 | 34.7° | 90.0° |
| C2 | C3 | C4 | H4 | 155.4° | 150.0° |
| C2 | C3 | C4 | H5 | 85.8° | 30.1° |
| C4 | C5 | C6 | C7 | 177.9° | 180.0° |
| C4 | C5 | C6 | H2 | 2.1° | 0.0° |
| C5 | C4 | H4 | H5 | 118.1° | 120.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 132.8° | 145.0° |
| C6 | C5 | C4 | H5 | 14.0° | 25.1° |
| C5 | C6 | C7 | H6 | 179.4° | 179.9° |
| C8 | C7 | C6 | H6 | 180.0° | 179.9° |
| C8 | C7 | C6 | H2 | 179.4° | 180.0° |
| C6 | C7 | C8 | H3 | 179.3° | 180.0° |
| H2 | C6 | C7 | H6 | 0.6° | 0.1° |
| H3 | C8 | C7 | H6 | 0.7° | 0.0° |
| H8 | C13 | C14 | H9 | 0.2° | 0.5° |
| H13 | C21 | H14 | H15 | 120.0° | 119.9° |
| H17 | C18 | H18 | H19 | 120.0° | 120.0° |
