5MS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C | C18 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.34Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | N19 | sing | 1.40Å | 1.36Å | |
| N | C6 | sing | 1.39Å | 1.34Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N11 | sing | 1.33Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N9 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | C12 | sing | 1.48Å | 1.51Å | Aromatic |
| N9 | C10 | sing | 1.32Å | 1.36Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| N19 | S | sing | 1.66Å | 1.71Å | |
| S | C20 | sing | 1.81Å | 1.71Å | |
| S | O | doub | 1.42Å | 1.69Å | |
| S | O21 | doub | 1.42Å | 1.70Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C5 | 119.0° | 120.0° |
| C1 | C | C18 | 117.6° | 120.0° |
| C | C1 | C2 | 120.9° | 120.2° |
| C | C1 | H1 | 119.5° | 119.9° |
| C5 | C | C18 | 123.3° | 120.0° |
| C | C5 | C4 | 119.5° | 119.9° |
| C | C5 | N19 | 118.6° | 120.0° |
| C | C18 | H18 | 109.5° | 109.5° |
| C | C18 | H18A | 109.5° | 109.5° |
| C | C18 | H18B | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C2 | C1 | H1 | 119.6° | 119.9° |
| C1 | C2 | H2 | 119.5° | 120.0° |
| C2 | C3 | C4 | 118.0° | 119.9° |
| C2 | C3 | N | 122.9° | 120.0° |
| C3 | C2 | H2 | 119.5° | 119.9° |
| C4 | C3 | N | 119.1° | 120.1° |
| C3 | C4 | C5 | 121.6° | 119.8° |
| C3 | C4 | H4 | 119.2° | 120.1° |
| C3 | N | C6 | 130.3° | 120.0° |
| C3 | N | HN | 114.9° | 119.9° |
| C4 | C5 | N19 | 121.9° | 120.0° |
| C5 | C4 | H4 | 119.2° | 120.1° |
| C5 | N19 | S | 128.1° | 120.0° |
| C5 | N19 | HN19 | 103.7° | 120.0° |
| N | C6 | C7 | 117.9° | 120.5° |
| N | C6 | N11 | 121.3° | 120.5° |
| C6 | N | HN | 114.9° | 120.0° |
| C7 | C6 | N11 | 120.8° | 119.0° |
| C6 | C7 | C8 | 119.1° | 118.2° |
| C6 | C7 | H7 | 120.4° | 120.9° |
| C6 | N11 | C10 | 116.9° | 120.9° |
| C7 | C8 | N9 | 119.8° | 119.0° |
| C7 | C8 | C12 | 124.1° | 120.5° |
| C8 | C7 | H7 | 120.4° | 120.9° |
| N9 | C8 | C12 | 116.1° | 120.5° |
| C8 | N9 | C10 | 117.8° | 120.8° |
| C8 | C12 | C13 | 120.7° | 120.1° |
| C8 | C12 | C17 | 122.5° | 120.1° |
| N9 | C10 | N11 | 125.6° | 122.0° |
| N9 | C10 | H10 | 117.2° | 119.0° |
| N11 | C10 | H10 | 117.2° | 119.0° |
| C13 | C12 | C17 | 116.8° | 119.8° |
| C12 | C13 | C14 | 122.2° | 119.9° |
| C12 | C13 | H13 | 118.9° | 120.1° |
| C12 | C17 | C16 | 121.8° | 119.9° |
| C12 | C17 | H17 | 119.1° | 120.1° |
| C13 | C14 | C15 | 119.7° | 120.1° |
| C14 | C13 | H13 | 118.9° | 120.0° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | C16 | 119.3° | 120.3° |
| C15 | C14 | H14 | 120.1° | 119.9° |
| C14 | C15 | H15 | 120.3° | 119.9° |
| C15 | C16 | C17 | 120.2° | 120.1° |
| C16 | C15 | H15 | 120.3° | 119.9° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C17 | C16 | H16 | 119.9° | 119.9° |
| C16 | C17 | H17 | 119.1° | 120.0° |
| N19 | S | C20 | 104.1° | 104.5° |
| N19 | S | O | 106.1° | 104.3° |
| N19 | S | O21 | 111.6° | 104.3° |
| S | N19 | HN19 | 103.7° | 120.0° |
| C20 | S | O | 104.8° | 110.5° |
| C20 | S | O21 | 108.7° | 110.6° |
| S | C20 | H20 | 109.5° | 109.5° |
| S | C20 | H20A | 109.4° | 109.5° |
| S | C20 | H20B | 109.5° | 109.4° |
| O | S | O21 | 120.3° | 121.0° |
| H18 | C18 | H18A | 109.5° | 109.4° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.4° |
| H20A | C20 | H20B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C5 | C18 | 179.4° | 179.7° |
| C | C1 | C2 | H1 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C | C5 | C4 | 0.3° | 0.0° |
| C1 | C | C5 | N19 | 179.6° | 180.0° |
| C | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C | C18 | H18 | 8.1° | 90.0° |
| C1 | C | C18 | H18A | 111.9° | 150.0° |
| C1 | C | C18 | H18B | 128.1° | 30.0° |
| C5 | C | C1 | C2 | 0.3° | 0.0° |
| C | C5 | C4 | C3 | 0.0° | 0.0° |
| C | C5 | C4 | N19 | 179.9° | 180.0° |
| C | C5 | N19 | S | 177.2° | 144.5° |
| C5 | C | C1 | H1 | 179.7° | 180.0° |
| C | C5 | C4 | H4 | 180.0° | 179.9° |
| C5 | C | C18 | H18 | 171.2° | 90.2° |
| C5 | C | C18 | H18A | 68.8° | 29.7° |
| C5 | C | C18 | H18B | 51.2° | 149.7° |
| C | C5 | N19 | HN19 | 57.2° | 35.5° |
| C18 | C | C1 | C2 | 179.7° | 179.8° |
| C18 | C | C5 | C4 | 179.7° | 179.7° |
| C18 | C | C5 | N19 | 0.2° | 0.3° |
| C18 | C | C1 | H1 | 0.3° | 0.3° |
| C | C18 | H18 | H18A | 120.0° | 120.0° |
| C | C18 | H18 | H18B | 120.0° | 120.0° |
| C | C18 | H18A | H18B | 120.0° | 120.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | N | 179.8° | 180.0° |
| C2 | C3 | C4 | N | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | N | C6 | 110.5° | 35.8° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 179.7° | 179.9° |
| C2 | C3 | N | HN | 69.5° | 144.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | N19 | 179.9° | 180.0° |
| C4 | C3 | N | C6 | 69.0° | 144.2° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C4 | C3 | N | HN | 111.0° | 35.7° |
| N | C3 | C4 | C5 | 179.8° | 179.9° |
| C3 | N | C6 | HN | 180.0° | 179.9° |
| C3 | N | C6 | C7 | 169.5° | 174.1° |
| C3 | N | C6 | N11 | 10.8° | 6.1° |
| N | C3 | C2 | H2 | 0.2° | 0.0° |
| N | C3 | C4 | H4 | 0.2° | 0.0° |
| C4 | C5 | N19 | S | 2.7° | 35.5° |
| C4 | C5 | N19 | HN19 | 122.6° | 144.5° |
| C5 | N19 | S | HN19 | 120.0° | 180.0° |
| C5 | N19 | S | C20 | 69.7° | 58.9° |
| C5 | N19 | S | O | 180.0° | 175.0° |
| C5 | N19 | S | O21 | 47.3° | 57.2° |
| N19 | C5 | C4 | H4 | 0.1° | 0.1° |
| N | C6 | C7 | N11 | 179.8° | 179.8° |
| N | C6 | C7 | C8 | 179.9° | 180.0° |
| N | C6 | N11 | C10 | 179.8° | 179.8° |
| N | C6 | C7 | H7 | 0.1° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | N9 | 0.2° | 0.0° |
| C6 | C7 | C8 | C12 | 179.6° | 180.0° |
| C7 | C6 | N11 | C10 | 0.0° | 0.5° |
| C7 | C6 | N | HN | 10.5° | 5.9° |
| N11 | C6 | C7 | C8 | 0.1° | 0.2° |
| C6 | N11 | C10 | N9 | 0.4° | 0.5° |
| N11 | C6 | N | HN | 169.2° | 173.9° |
| N11 | C6 | C7 | H7 | 179.8° | 179.8° |
| C6 | N11 | C10 | H10 | 179.6° | 179.8° |
| C7 | C8 | N9 | C12 | 179.4° | 179.9° |
| C7 | C8 | N9 | C10 | 0.6° | 0.0° |
| C7 | C8 | C12 | C13 | 154.9° | 180.0° |
| C7 | C8 | C12 | C17 | 24.6° | 0.2° |
| C8 | N9 | C10 | N11 | 0.7° | 0.2° |
| N9 | C8 | C12 | C13 | 24.5° | 0.0° |
| N9 | C8 | C12 | C17 | 156.0° | 179.7° |
| N9 | C8 | C7 | H7 | 179.8° | 179.9° |
| C8 | N9 | C10 | H10 | 179.3° | 180.0° |
| C12 | C8 | N9 | C10 | 180.0° | 180.0° |
| C8 | C12 | C13 | C17 | 179.5° | 179.7° |
| C8 | C12 | C13 | C14 | 180.0° | 180.0° |
| C8 | C12 | C17 | C16 | 179.8° | 179.7° |
| C12 | C8 | C7 | H7 | 0.5° | 0.0° |
| C8 | C12 | C13 | H13 | 0.0° | 0.0° |
| C8 | C12 | C17 | H17 | 0.2° | 0.0° |
| N9 | C10 | N11 | H10 | 180.0° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C12 | C17 | C16 | 0.3° | 0.5° |
| C12 | C13 | C14 | H14 | 179.6° | 180.0° |
| C13 | C12 | C17 | H17 | 179.7° | 179.7° |
| C17 | C12 | C13 | C14 | 0.5° | 0.3° |
| C12 | C17 | C16 | C15 | 0.1° | 0.5° |
| C12 | C17 | C16 | H17 | 180.0° | 179.8° |
| C17 | C12 | C13 | H13 | 179.5° | 179.8° |
| C12 | C17 | C16 | H16 | 180.0° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.3° |
| C15 | C14 | C13 | H13 | 179.6° | 180.0° |
| C14 | C15 | C16 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C16 | C15 | C14 | H14 | 179.8° | 180.0° |
| C15 | C16 | C17 | H17 | 180.0° | 179.7° |
| C17 | C16 | C15 | H15 | 180.0° | 179.7° |
| N19 | S | C20 | O | 111.2° | 111.6° |
| N19 | S | C20 | O21 | 119.1° | 111.7° |
| N19 | S | O | O21 | 127.8° | 116.7° |
| N19 | S | C20 | H20 | 106.7° | 59.9° |
| N19 | S | C20 | H20A | 133.3° | 180.0° |
| N19 | S | C20 | H20B | 13.3° | 60.0° |
| C20 | S | O | O21 | 122.5° | 131.5° |
| C20 | S | N19 | HN19 | 50.3° | 121.1° |
| S | C20 | H20 | H20A | 120.0° | 120.1° |
| S | C20 | H20 | H20B | 120.0° | 120.0° |
| S | C20 | H20A | H20B | 120.0° | 120.0° |
| O | S | N19 | HN19 | 60.0° | 5.1° |
| O | S | C20 | H20 | 4.5° | 51.7° |
| O | S | C20 | H20A | 115.5° | 68.4° |
| O | S | C20 | H20B | 124.5° | 171.6° |
| O21 | S | N19 | HN19 | 167.3° | 122.7° |
| O21 | S | C20 | H20 | 134.3° | 171.6° |
| O21 | S | C20 | H20A | 14.3° | 68.3° |
| O21 | S | C20 | H20B | 105.7° | 51.7° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
| H13 | C13 | C14 | H14 | 0.4° | 0.1° |
| H14 | C14 | C15 | H15 | 0.2° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| H16 | C16 | C17 | H17 | 0.0° | 0.1° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| H20 | C20 | H20A | H20B | 120.0° | 119.9° |
