M4G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | S | sing | 1.66Å | 1.60Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| O5 | C14 | doub | 1.21Å | 1.31Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| O4 | C14 | sing | 1.34Å | 1.21Å | |
| S | C5 | sing | 1.76Å | 1.76Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| O3 | C12 | sing | 1.36Å | 1.36Å | |
| O3 | C13 | sing | 1.43Å | 1.43Å | |
| C16 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | N6 | sing | 1.40Å | 1.40Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| N6 | C8 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N2 | sing | 1.40Å | 1.41Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | C1 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.36Å | Aromatic |
| C8 | N5 | sing | 1.35Å | 1.40Å | |
| C8 | O2 | doub | 1.21Å | 1.22Å | |
| N2 | C1 | sing | 1.39Å | 1.35Å | |
| C1 | N1 | sing | 1.34Å | 1.35Å | Aromatic |
| N5 | C | sing | 1.36Å | 1.37Å | Aromatic |
| N1 | C | doub | 1.32Å | 1.33Å | Aromatic |
| C | N | sing | 1.38Å | 1.33Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| O4 | H2 | sing | 0.97Å | 0.95Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | S | O1 | 109.3° | 106.4° |
| N3 | S | C5 | 105.7° | 107.2° |
| N3 | S | O | 107.8° | 106.4° |
| S | N3 | H8 | 109.5° | 120.0° |
| S | N3 | H9 | 109.5° | 120.0° |
| O1 | S | C5 | 106.9° | 106.4° |
| O1 | S | O | 119.4° | 123.1° |
| O5 | C14 | O4 | 124.0° | 120.0° |
| O5 | C14 | C13 | 111.7° | 120.0° |
| C16 | C15 | C12 | 119.1° | 120.0° |
| C15 | C16 | C9 | 120.5° | 120.0° |
| C16 | C15 | H12 | 120.5° | 120.1° |
| C15 | C16 | H15 | 119.7° | 120.0° |
| C15 | C12 | O3 | 113.8° | 120.0° |
| C15 | C12 | C11 | 120.7° | 120.0° |
| C12 | C15 | H12 | 120.4° | 120.0° |
| O4 | C14 | C13 | 124.3° | 120.0° |
| C14 | O4 | H2 | 109.5° | 117.0° |
| C5 | S | O | 106.9° | 106.4° |
| S | C5 | C6 | 117.5° | 119.9° |
| S | C5 | C4 | 120.3° | 119.9° |
| C14 | C13 | O3 | 106.6° | 109.5° |
| C14 | C13 | H10 | 110.2° | 109.5° |
| C14 | C13 | H11 | 110.2° | 109.5° |
| C12 | O3 | C13 | 119.5° | 117.0° |
| O3 | C12 | C11 | 125.5° | 120.0° |
| O3 | C13 | H10 | 110.2° | 109.5° |
| O3 | C13 | H11 | 110.2° | 109.5° |
| C16 | C9 | N6 | 117.5° | 120.0° |
| C16 | C9 | C10 | 120.2° | 120.0° |
| C9 | C16 | H15 | 119.8° | 120.0° |
| C5 | C6 | C7 | 118.9° | 120.1° |
| C6 | C5 | C4 | 122.2° | 120.1° |
| C5 | C6 | H3 | 120.5° | 120.0° |
| C6 | C7 | C2 | 120.0° | 119.9° |
| C7 | C6 | H3 | 120.6° | 119.9° |
| C6 | C7 | H4 | 120.0° | 120.0° |
| C12 | C11 | C10 | 119.9° | 120.0° |
| C12 | C11 | H7 | 120.1° | 120.0° |
| C5 | C4 | C3 | 118.7° | 120.1° |
| C5 | C4 | H1 | 120.7° | 120.0° |
| C7 | C2 | C3 | 120.6° | 119.8° |
| C7 | C2 | N2 | 122.6° | 120.1° |
| C2 | C7 | H4 | 120.0° | 120.1° |
| N6 | C9 | C10 | 122.3° | 120.0° |
| C9 | N6 | C8 | 122.5° | 120.0° |
| C9 | N6 | H17 | 118.8° | 120.0° |
| C9 | C10 | C11 | 119.5° | 120.0° |
| C9 | C10 | H6 | 120.2° | 120.0° |
| C4 | C3 | C2 | 119.6° | 120.0° |
| C3 | C4 | H1 | 120.6° | 120.0° |
| C4 | C3 | H16 | 120.2° | 120.1° |
| N6 | C8 | N5 | 114.2° | 120.0° |
| N6 | C8 | O2 | 125.8° | 120.0° |
| C8 | N6 | H17 | 118.8° | 120.0° |
| C3 | C2 | N2 | 116.8° | 120.1° |
| C2 | C3 | H16 | 120.2° | 120.0° |
| C2 | N2 | C1 | 128.8° | 120.0° |
| C2 | N2 | H5 | 115.6° | 120.0° |
| C11 | C10 | H6 | 120.3° | 120.0° |
| C10 | C11 | H7 | 120.0° | 120.0° |
| C1 | N4 | N5 | 101.6° | 107.0° |
| N4 | C1 | N2 | 126.1° | 125.4° |
| N4 | C1 | N1 | 116.1° | 109.2° |
| N4 | N5 | C8 | 119.7° | 126.9° |
| N4 | N5 | C | 110.2° | 106.2° |
| N5 | C8 | O2 | 120.0° | 120.0° |
| C8 | N5 | C | 130.1° | 126.9° |
| N2 | C1 | N1 | 117.7° | 125.4° |
| C1 | N2 | H5 | 115.6° | 120.0° |
| C1 | N1 | C | 103.4° | 109.7° |
| N5 | C | N1 | 108.7° | 107.8° |
| N5 | C | N | 124.2° | 126.1° |
| N1 | C | N | 127.1° | 126.1° |
| C | N | H13 | 109.5° | 120.0° |
| C | N | H14 | 109.4° | 120.0° |
| H8 | N3 | H9 | 109.5° | 120.0° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H13 | N | H14 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | S | O1 | C5 | 114.0° | 114.1° |
| N3 | S | O1 | O | 124.7° | 123.0° |
| N3 | S | C5 | O | 114.7° | 113.6° |
| N3 | S | C5 | C6 | 20.6° | 90.0° |
| N3 | S | C5 | C4 | 159.4° | 90.0° |
| S | N3 | H8 | H9 | 120.0° | 180.0° |
| O1 | S | C5 | O | 129.0° | 132.9° |
| O1 | S | C5 | C6 | 137.0° | 156.4° |
| O1 | S | C5 | C4 | 43.0° | 23.6° |
| O1 | S | N3 | H8 | 180.0° | 113.5° |
| O1 | S | N3 | H9 | 60.0° | 66.5° |
| O5 | C14 | O4 | C13 | 178.7° | 180.0° |
| O5 | C14 | C13 | O3 | 54.1° | 0.0° |
| O5 | C14 | O4 | H2 | 0.0° | 0.1° |
| O5 | C14 | C13 | H10 | 65.4° | 120.0° |
| O5 | C14 | C13 | H11 | 173.7° | 120.0° |
| C16 | C15 | C12 | H12 | 180.0° | 179.5° |
| C16 | C15 | C12 | O3 | 179.6° | 179.8° |
| C15 | C16 | C9 | H15 | 180.0° | 179.5° |
| C16 | C15 | C12 | C11 | 0.1° | 0.3° |
| C15 | C16 | C9 | N6 | 179.6° | 179.7° |
| C15 | C16 | C9 | C10 | 1.5° | 0.5° |
| C15 | C12 | O3 | C11 | 179.7° | 179.9° |
| C15 | C12 | O3 | C13 | 174.8° | 0.1° |
| C12 | C15 | C16 | C9 | 1.1° | 0.5° |
| C15 | C12 | C11 | C10 | 0.4° | 0.0° |
| C15 | C12 | C11 | H7 | 179.6° | 180.0° |
| C12 | C15 | C16 | H15 | 178.9° | 180.0° |
| O4 | C14 | C13 | O3 | 124.7° | 180.0° |
| O4 | C14 | C13 | H10 | 115.7° | 60.0° |
| O4 | C14 | C13 | H11 | 5.1° | 60.0° |
| S | C5 | C6 | C4 | 180.0° | 180.0° |
| S | C5 | C6 | C7 | 180.0° | 180.0° |
| S | C5 | C4 | C3 | 179.8° | 180.0° |
| S | C5 | C4 | H1 | 0.2° | 0.3° |
| S | C5 | C6 | H3 | 0.0° | 0.0° |
| C5 | S | N3 | H8 | 65.3° | 0.0° |
| C5 | S | N3 | H9 | 54.7° | 180.0° |
| O | S | C5 | C6 | 94.1° | 23.6° |
| O | S | C5 | C4 | 85.9° | 156.4° |
| O | S | N3 | H8 | 48.8° | 113.6° |
| O | S | N3 | H9 | 168.8° | 66.4° |
| C14 | C13 | O3 | C12 | 173.5° | 180.0° |
| C14 | C13 | O3 | H10 | 119.5° | 120.0° |
| C14 | C13 | O3 | H11 | 119.6° | 120.0° |
| C13 | C14 | O4 | H2 | 178.7° | 179.9° |
| C14 | C13 | H10 | H11 | 121.3° | 120.0° |
| O3 | C12 | C11 | C10 | 179.9° | 179.9° |
| O3 | C12 | C11 | H7 | 0.1° | 0.1° |
| C12 | O3 | C13 | H10 | 53.9° | 60.0° |
| C12 | O3 | C13 | H11 | 67.0° | 60.0° |
| O3 | C12 | C15 | H12 | 0.4° | 0.3° |
| C13 | O3 | C12 | C11 | 5.5° | 180.0° |
| O3 | C13 | H10 | H11 | 121.3° | 120.0° |
| C16 | C9 | N6 | C10 | 178.0° | 179.8° |
| C16 | C9 | N6 | C8 | 106.1° | 144.1° |
| C16 | C9 | C10 | C11 | 1.0° | 0.2° |
| C16 | C9 | C10 | H6 | 179.0° | 179.7° |
| C9 | C16 | C15 | H12 | 178.9° | 180.0° |
| C16 | C9 | N6 | H17 | 73.9° | 35.9° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | H1 | 179.8° | 179.7° |
| C5 | C6 | C7 | H4 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C7 | C2 | H4 | 180.0° | 179.9° |
| C6 | C7 | C2 | C3 | 0.1° | 0.0° |
| C6 | C7 | C2 | N2 | 179.3° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C11 | C12 | C15 | H12 | 179.9° | 179.8° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.4° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | H16 | 179.5° | 179.7° |
| C7 | C2 | C3 | C4 | 0.4° | 0.0° |
| C7 | C2 | C3 | N2 | 179.4° | 180.0° |
| C7 | C2 | N2 | C1 | 10.9° | 31.0° |
| C2 | C7 | C6 | H3 | 179.9° | 180.0° |
| C7 | C2 | N2 | H5 | 169.2° | 148.9° |
| C7 | C2 | C3 | H16 | 179.6° | 179.8° |
| C9 | N6 | C8 | H17 | 180.0° | 180.0° |
| N6 | C9 | C10 | C11 | 179.0° | 180.0° |
| C9 | N6 | C8 | N5 | 177.8° | 175.5° |
| C9 | N6 | C8 | O2 | 2.7° | 4.6° |
| N6 | C9 | C10 | H6 | 1.0° | 0.1° |
| N6 | C9 | C16 | H15 | 0.4° | 0.2° |
| C10 | C9 | N6 | C8 | 72.0° | 36.0° |
| C9 | C10 | C11 | H6 | 180.0° | 179.9° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C10 | C9 | C16 | H15 | 178.5° | 180.0° |
| C10 | C9 | N6 | H17 | 108.0° | 143.9° |
| C4 | C3 | C2 | H16 | 180.0° | 179.8° |
| C4 | C3 | C2 | N2 | 179.1° | 180.0° |
| N6 | C8 | N5 | N4 | 0.6° | 0.1° |
| N6 | C8 | N5 | O2 | 179.6° | 179.9° |
| N6 | C8 | N5 | C | 179.2° | 180.0° |
| C3 | C2 | N2 | C1 | 168.5° | 149.0° |
| C2 | C3 | C4 | H1 | 179.6° | 179.8° |
| C3 | C2 | C7 | H4 | 179.9° | 180.0° |
| C3 | C2 | N2 | H5 | 11.4° | 31.0° |
| C2 | N2 | C1 | N4 | 3.4° | 174.7° |
| C2 | N2 | C1 | H5 | 180.0° | 180.0° |
| C2 | N2 | C1 | N1 | 176.8° | 5.3° |
| N2 | C2 | C7 | H4 | 0.7° | 0.0° |
| N2 | C2 | C3 | H16 | 1.0° | 0.2° |
| C1 | N4 | N5 | C8 | 179.9° | 180.0° |
| N4 | C1 | N2 | N1 | 179.8° | 180.0° |
| C1 | N4 | N5 | C | 1.2° | 0.0° |
| N4 | C1 | N1 | C | 0.0° | 0.0° |
| N4 | C1 | N2 | H5 | 176.6° | 5.3° |
| N4 | N5 | C8 | C | 178.6° | 179.9° |
| N4 | N5 | C8 | O2 | 179.0° | 180.0° |
| N5 | N4 | C1 | N2 | 179.4° | 180.0° |
| N5 | N4 | C1 | N1 | 0.8° | 0.0° |
| N4 | N5 | C | N1 | 1.3° | 0.0° |
| N4 | N5 | C | N | 179.8° | 180.0° |
| C8 | N5 | C | N1 | 180.0° | 179.9° |
| C8 | N5 | C | N | 1.1° | 0.0° |
| N5 | C8 | N6 | H17 | 2.2° | 4.5° |
| O2 | C8 | N5 | C | 0.4° | 0.1° |
| O2 | C8 | N6 | H17 | 177.3° | 175.4° |
| N2 | C1 | N1 | C | 179.9° | 180.0° |
| C1 | N1 | C | N5 | 0.8° | 0.0° |
| C1 | N1 | C | N | 179.6° | 180.0° |
| N1 | C1 | N2 | H5 | 3.2° | 174.7° |
| N5 | C | N1 | N | 178.8° | 180.0° |
| N5 | C | N | H13 | 178.7° | 180.0° |
| N5 | C | N | H14 | 58.7° | 0.0° |
| N1 | C | N | H13 | 0.0° | 0.0° |
| N1 | C | N | H14 | 120.0° | 180.0° |
| C | N | H13 | H14 | 120.0° | 180.0° |
| H1 | C4 | C3 | H16 | 0.4° | 0.0° |
| H3 | C6 | C7 | H4 | 0.1° | 0.1° |
| H6 | C10 | C11 | H7 | 0.1° | 0.0° |
| H12 | C15 | C16 | H15 | 1.1° | 0.5° |
