A5G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C8 | sing | 1.34Å | 1.38Å | Aromatic |
| N4 | C9 | doub | 1.31Å | 1.31Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| F1 | C15 | sing | 1.35Å | 1.34Å | |
| C9 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| C9 | S | sing | 1.77Å | 1.77Å | Aromatic |
| C7 | C10 | sing | 1.48Å | 1.48Å | |
| C7 | N3 | sing | 1.39Å | 1.34Å | Aromatic |
| C15 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | N2 | sing | 1.39Å | 1.36Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.36Å | Aromatic |
| S | C6 | sing | 1.77Å | 1.77Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C6 | doub | 1.29Å | 1.30Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | F | sing | 1.35Å | 1.37Å | |
| C6 | N1 | sing | 1.39Å | 1.33Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C5 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.53Å | 1.54Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 1.01Å | 1.00Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N4 | C9 | 104.0° | 109.2° |
| N4 | C8 | C7 | 110.9° | 108.2° |
| N4 | C8 | H13 | 124.6° | 125.9° |
| N4 | C9 | N3 | 111.7° | 109.9° |
| N4 | C9 | S | 139.4° | 144.6° |
| C8 | C7 | C10 | 132.3° | 126.4° |
| C8 | C7 | N3 | 104.3° | 107.1° |
| C7 | C8 | H13 | 124.5° | 126.0° |
| F1 | C15 | C10 | 118.9° | 120.1° |
| F1 | C15 | C14 | 118.3° | 120.1° |
| N3 | C9 | S | 108.9° | 105.5° |
| C9 | N3 | C7 | 109.0° | 105.6° |
| C9 | N3 | N2 | 119.1° | 115.1° |
| C9 | S | C6 | 86.6° | 94.4° |
| C10 | C7 | N3 | 123.3° | 126.5° |
| C7 | C10 | C15 | 121.4° | 120.2° |
| C7 | C10 | C11 | 120.7° | 120.1° |
| C7 | N3 | N2 | 131.8° | 139.2° |
| C10 | C15 | C14 | 122.9° | 119.9° |
| C15 | C10 | C11 | 117.8° | 119.7° |
| C15 | C14 | C13 | 117.2° | 120.1° |
| C15 | C14 | H16 | 121.4° | 120.0° |
| C10 | C11 | C12 | 120.6° | 119.9° |
| C10 | C11 | H14 | 119.7° | 120.0° |
| N3 | N2 | C6 | 108.4° | 119.1° |
| C14 | C13 | C12 | 123.3° | 120.3° |
| C14 | C13 | F | 117.9° | 119.9° |
| C13 | C14 | H16 | 121.4° | 119.9° |
| S | C6 | N2 | 116.9° | 105.8° |
| S | C6 | N1 | 122.9° | 127.1° |
| C11 | C12 | C13 | 118.3° | 120.1° |
| C12 | C11 | H14 | 119.7° | 120.1° |
| C11 | C12 | H15 | 120.9° | 119.9° |
| N2 | C6 | N1 | 120.1° | 127.1° |
| C12 | C13 | F | 118.8° | 119.8° |
| C13 | C12 | H15 | 120.9° | 119.9° |
| C6 | N1 | C4 | 123.5° | 120.6° |
| C6 | N1 | C3 | 125.4° | 120.7° |
| C4 | N1 | C3 | 110.7° | 118.7° |
| N1 | C4 | C5 | 109.7° | 108.8° |
| N1 | C4 | H10 | 109.4° | 109.6° |
| N1 | C4 | H9 | 109.4° | 109.7° |
| N1 | C3 | C2 | 108.0° | 108.8° |
| N1 | C3 | H7 | 109.8° | 109.6° |
| N1 | C3 | H8 | 109.8° | 109.8° |
| C4 | C5 | C1 | 112.4° | 109.3° |
| C5 | C4 | H10 | 109.4° | 109.6° |
| C5 | C4 | H9 | 109.4° | 109.6° |
| C4 | C5 | H12 | 108.7° | 109.5° |
| C4 | C5 | H11 | 108.7° | 109.5° |
| C3 | C2 | C1 | 112.7° | 109.3° |
| C3 | C2 | H6 | 108.7° | 109.6° |
| C3 | C2 | H5 | 108.6° | 109.5° |
| C2 | C3 | H7 | 109.8° | 109.5° |
| C2 | C3 | H8 | 109.8° | 109.6° |
| C5 | C1 | C2 | 110.1° | 109.5° |
| C5 | C1 | C | 111.4° | 109.4° |
| C5 | C1 | N | 104.8° | 109.5° |
| C1 | C5 | H12 | 108.7° | 109.5° |
| C1 | C5 | H11 | 108.7° | 109.5° |
| C2 | C1 | C | 105.5° | 109.4° |
| C2 | C1 | N | 113.9° | 109.5° |
| C1 | C2 | H6 | 108.7° | 109.5° |
| C1 | C2 | H5 | 108.7° | 109.5° |
| C | C1 | N | 111.3° | 109.4° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | N | H3 | 109.5° | 111.0° |
| C1 | N | H4 | 109.5° | 111.0° |
| H6 | C2 | H5 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.6° |
| H3 | N | H4 | 109.5° | 111.1° |
| H | C | H2 | 109.5° | 109.4° |
| H | C | H1 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H10 | C4 | H9 | 109.5° | 109.6° |
| H12 | C5 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C8 | C7 | H13 | 180.0° | 180.0° |
| C8 | N4 | C9 | N3 | 2.9° | 0.1° |
| C8 | N4 | C9 | S | 173.7° | 179.6° |
| N4 | C8 | C7 | C10 | 175.0° | 180.0° |
| N4 | C8 | C7 | N3 | 1.2° | 0.0° |
| C9 | N4 | C8 | C7 | 1.0° | 0.0° |
| N4 | C9 | N3 | S | 177.7° | 179.8° |
| N4 | C9 | N3 | C7 | 3.8° | 0.1° |
| N4 | C9 | N3 | N2 | 178.9° | 180.0° |
| N4 | C9 | S | C6 | 179.5° | 180.0° |
| C9 | N4 | C8 | H13 | 179.0° | 180.0° |
| C8 | C7 | N3 | C9 | 2.9° | 0.0° |
| C8 | C7 | C10 | N3 | 175.6° | 180.0° |
| C8 | C7 | C10 | C15 | 15.2° | 0.0° |
| C8 | C7 | C10 | C11 | 167.7° | 179.5° |
| C8 | C7 | N3 | N2 | 179.7° | 179.9° |
| F1 | C15 | C10 | C7 | 2.7° | 0.5° |
| F1 | C15 | C10 | C14 | 179.5° | 179.6° |
| F1 | C15 | C10 | C11 | 179.9° | 180.0° |
| F1 | C15 | C14 | C13 | 178.8° | 179.8° |
| F1 | C15 | C14 | H16 | 1.2° | 0.3° |
| C9 | N3 | C7 | C10 | 173.7° | 180.0° |
| C9 | N3 | C7 | N2 | 176.8° | 179.9° |
| N3 | C9 | S | C6 | 2.8° | 0.3° |
| C9 | N3 | N2 | C6 | 1.9° | 0.1° |
| S | C9 | N3 | C7 | 173.9° | 179.7° |
| S | C9 | N3 | N2 | 3.4° | 0.2° |
| C9 | S | C6 | N2 | 2.0° | 0.3° |
| C9 | S | C6 | N1 | 178.6° | 179.9° |
| C7 | C10 | C15 | C11 | 177.2° | 179.5° |
| C7 | C10 | C15 | C14 | 176.8° | 180.0° |
| C10 | C7 | N3 | N2 | 3.1° | 0.1° |
| C7 | C10 | C11 | C12 | 176.2° | 180.0° |
| C7 | C10 | C11 | H14 | 3.8° | 0.3° |
| C10 | C7 | C8 | H13 | 5.0° | 0.0° |
| N3 | C7 | C10 | C15 | 160.4° | 180.0° |
| N3 | C7 | C10 | C11 | 16.7° | 0.5° |
| C7 | N3 | N2 | C6 | 174.6° | 180.0° |
| N3 | C7 | C8 | H13 | 178.8° | 180.0° |
| C10 | C15 | C14 | C13 | 0.7° | 0.2° |
| C15 | C10 | C11 | C12 | 1.0° | 0.5° |
| C15 | C10 | C11 | H14 | 179.0° | 179.8° |
| C10 | C15 | C14 | H16 | 179.3° | 179.8° |
| C14 | C15 | C10 | C11 | 0.4° | 0.5° |
| C15 | C14 | C13 | H16 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 1.3° | 0.0° |
| C15 | C14 | C13 | F | 178.0° | 180.0° |
| C10 | C11 | C12 | H14 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.5° | 0.3° |
| C10 | C11 | C12 | H15 | 179.6° | 179.7° |
| N3 | N2 | C6 | S | 0.5° | 0.3° |
| N3 | N2 | C6 | N1 | 177.2° | 179.9° |
| C14 | C13 | C12 | C11 | 0.8° | 0.0° |
| C14 | C13 | C12 | F | 179.3° | 180.0° |
| C14 | C13 | C12 | H15 | 179.2° | 180.0° |
| S | C6 | N2 | N1 | 176.7° | 179.8° |
| S | C6 | N1 | C4 | 174.6° | 0.3° |
| S | C6 | N1 | C3 | 14.3° | 179.7° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | F | 178.6° | 180.0° |
| N2 | C6 | N1 | C4 | 9.0° | 180.0° |
| N2 | C6 | N1 | C3 | 162.1° | 0.1° |
| C13 | C12 | C11 | H14 | 179.5° | 180.0° |
| C12 | C13 | C14 | H16 | 178.7° | 180.0° |
| F | C13 | C12 | H15 | 1.4° | 0.0° |
| F | C13 | C14 | H16 | 2.0° | 0.1° |
| C6 | N1 | C4 | C3 | 172.3° | 179.9° |
| C6 | N1 | C4 | C5 | 107.7° | 126.4° |
| C6 | N1 | C3 | C2 | 106.7° | 126.4° |
| C6 | N1 | C3 | H7 | 133.5° | 6.7° |
| C6 | N1 | C3 | H8 | 13.0° | 113.7° |
| C6 | N1 | C4 | H10 | 12.3° | 113.8° |
| C6 | N1 | C4 | H9 | 132.3° | 6.6° |
| N1 | C4 | C5 | H10 | 120.0° | 119.8° |
| N1 | C4 | C5 | H9 | 120.0° | 119.9° |
| C4 | N1 | C3 | C2 | 65.4° | 53.7° |
| N1 | C4 | C5 | C1 | 54.9° | 54.6° |
| C4 | N1 | C3 | H7 | 54.4° | 173.4° |
| C4 | N1 | C3 | H8 | 174.9° | 66.2° |
| N1 | C4 | H10 | H9 | 119.9° | 120.4° |
| N1 | C4 | C5 | H12 | 65.5° | 174.6° |
| N1 | C4 | C5 | H11 | 175.4° | 65.3° |
| C3 | N1 | C4 | C5 | 64.6° | 53.7° |
| N1 | C3 | C2 | H7 | 119.8° | 119.7° |
| N1 | C3 | C2 | H8 | 119.8° | 120.0° |
| N1 | C3 | C2 | C1 | 57.9° | 54.7° |
| N1 | C3 | C2 | H6 | 178.3° | 65.3° |
| N1 | C3 | C2 | H5 | 62.6° | 174.6° |
| N1 | C3 | H7 | H8 | 120.7° | 120.5° |
| C3 | N1 | C4 | H10 | 175.4° | 66.1° |
| C3 | N1 | C4 | H9 | 55.5° | 173.5° |
| C4 | C5 | C1 | H12 | 120.5° | 120.0° |
| C4 | C5 | C1 | H11 | 120.5° | 120.0° |
| C4 | C5 | C1 | C2 | 47.4° | 61.3° |
| C4 | C5 | C1 | C | 69.3° | 58.6° |
| C4 | C5 | C1 | N | 170.2° | 178.6° |
| C5 | C4 | H10 | H9 | 119.9° | 120.3° |
| C4 | C5 | H12 | H11 | 118.6° | 120.1° |
| C3 | C2 | C1 | C5 | 49.2° | 61.3° |
| C3 | C2 | C1 | H6 | 120.5° | 120.0° |
| C3 | C2 | C1 | H5 | 120.5° | 120.0° |
| C3 | C2 | C1 | C | 71.1° | 58.6° |
| C3 | C2 | C1 | N | 166.6° | 178.6° |
| C3 | C2 | H6 | H5 | 118.5° | 120.1° |
| C2 | C3 | H7 | H8 | 120.7° | 120.3° |
| C5 | C1 | C2 | C | 120.3° | 120.0° |
| C5 | C1 | C2 | N | 117.4° | 120.1° |
| C5 | C1 | C | N | 116.6° | 120.0° |
| C5 | C1 | C2 | H6 | 169.7° | 58.7° |
| C5 | C1 | C2 | H5 | 71.3° | 178.7° |
| C5 | C1 | N | H3 | 180.0° | 59.9° |
| C5 | C1 | N | H4 | 60.0° | 176.1° |
| C5 | C1 | C | H | 180.0° | 60.0° |
| C5 | C1 | C | H2 | 60.0° | 60.0° |
| C5 | C1 | C | H1 | 60.0° | 180.0° |
| C1 | C5 | C4 | H10 | 175.0° | 65.1° |
| C1 | C5 | C4 | H9 | 65.1° | 174.5° |
| C1 | C5 | H12 | H11 | 118.6° | 120.1° |
| C2 | C1 | C | N | 124.0° | 120.0° |
| C1 | C2 | H6 | H5 | 118.6° | 120.0° |
| C1 | C2 | C3 | H7 | 61.9° | 174.4° |
| C1 | C2 | C3 | H8 | 177.7° | 65.3° |
| C2 | C1 | N | H3 | 59.7° | 180.0° |
| C2 | C1 | N | H4 | 60.4° | 56.0° |
| C2 | C1 | C | H | 60.6° | 180.0° |
| C2 | C1 | C | H2 | 179.4° | 60.0° |
| C2 | C1 | C | H1 | 59.5° | 60.0° |
| C2 | C1 | C5 | H12 | 73.1° | 178.7° |
| C2 | C1 | C5 | H11 | 167.8° | 58.7° |
| C | C1 | C2 | H6 | 49.3° | 178.7° |
| C | C1 | C2 | H5 | 168.4° | 61.3° |
| C | C1 | N | H3 | 59.4° | 60.1° |
| C | C1 | N | H4 | 179.5° | 64.0° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C | C1 | C5 | H12 | 170.2° | 61.3° |
| C | C1 | C5 | H11 | 51.1° | 178.6° |
| N | C1 | C2 | H6 | 73.0° | 61.4° |
| N | C1 | C2 | H5 | 46.1° | 58.6° |
| C1 | N | H3 | H4 | 120.0° | 124.0° |
| N | C1 | C | H | 63.4° | 60.0° |
| N | C1 | C | H2 | 56.6° | 180.0° |
| N | C1 | C | H1 | 176.6° | 60.0° |
| N | C1 | C5 | H12 | 49.8° | 58.6° |
| N | C1 | C5 | H11 | 69.3° | 61.4° |
| H6 | C2 | C3 | H7 | 58.6° | 54.4° |
| H6 | C2 | C3 | H8 | 61.9° | 174.7° |
| H5 | C2 | C3 | H7 | 177.6° | 65.6° |
| H5 | C2 | C3 | H8 | 57.2° | 54.6° |
| H14 | C11 | C12 | H15 | 0.4° | 0.0° |
| H | C | H2 | H1 | 120.0° | 120.0° |
| H10 | C4 | C5 | H12 | 54.5° | 54.8° |
| H10 | C4 | C5 | H11 | 64.6° | 174.9° |
| H9 | C4 | C5 | H12 | 174.5° | 65.5° |
| H9 | C4 | C5 | H11 | 55.4° | 54.6° |
