1VM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | S28 | sing | 1.76Å | 1.73Å | Aromatic |
| C27 | C26 | doub | 1.34Å | 1.40Å | Aromatic |
| S28 | C24 | sing | 1.76Å | 1.72Å | Aromatic |
| C26 | N25 | sing | 1.31Å | 1.37Å | Aromatic |
| C24 | N25 | doub | 1.30Å | 1.35Å | Aromatic |
| C24 | C17 | sing | 1.47Å | 1.49Å | |
| N16 | C17 | doub | 1.31Å | 1.35Å | Aromatic |
| N16 | C15 | sing | 1.35Å | 1.36Å | Aromatic |
| C17 | N13 | sing | 1.37Å | 1.33Å | Aromatic |
| C15 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.50Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| N13 | C14 | sing | 1.38Å | 1.34Å | Aromatic |
| N13 | C9 | sing | 1.40Å | 1.34Å | |
| C14 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C23 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | doub | 1.39Å | 1.50Å | Aromatic |
| N4 | C5 | doub | 1.34Å | 1.36Å | Aromatic |
| N4 | C3 | sing | 1.32Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.47Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| N12 | C3 | sing | 1.38Å | 1.36Å | |
| C3 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C19 | C22 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.42Å | 1.49Å | Aromatic |
| N2 | C1 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | N11 | sing | 1.38Å | 1.35Å | |
| N11 | H1 | sing | 0.97Å | 1.00Å | |
| N11 | H2 | sing | 0.97Å | 1.00Å | |
| N12 | H3 | sing | 0.97Å | 1.00Å | |
| N12 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S28 | C27 | C26 | 107.2° | 108.2° |
| C27 | S28 | C24 | 92.1° | 89.9° |
| S28 | C27 | H17 | 126.4° | 125.9° |
| C27 | C26 | N25 | 116.9° | 115.8° |
| C27 | C26 | H16 | 121.6° | 122.1° |
| C26 | C27 | H17 | 126.4° | 125.9° |
| S28 | C24 | N25 | 112.9° | 109.0° |
| S28 | C24 | C17 | 121.7° | 125.5° |
| C26 | N25 | C24 | 111.0° | 117.1° |
| N25 | C26 | H16 | 121.6° | 122.1° |
| N25 | C24 | C17 | 125.4° | 125.5° |
| C24 | C17 | N16 | 120.9° | 125.2° |
| C24 | C17 | N13 | 126.4° | 125.2° |
| C17 | N16 | C15 | 105.9° | 109.7° |
| N16 | C17 | N13 | 112.7° | 109.7° |
| N16 | C15 | C21 | 132.8° | 133.3° |
| N16 | C15 | C14 | 107.5° | 107.3° |
| C17 | N13 | C14 | 109.7° | 107.1° |
| C17 | N13 | C9 | 130.6° | 126.4° |
| C21 | C15 | C14 | 119.7° | 119.5° |
| C15 | C21 | C20 | 120.3° | 119.8° |
| C15 | C21 | H15 | 119.8° | 120.2° |
| C15 | C14 | N13 | 104.1° | 106.2° |
| C15 | C14 | C18 | 120.3° | 119.9° |
| C21 | C20 | C23 | 118.8° | 119.7° |
| C21 | C20 | C19 | 120.0° | 120.5° |
| C20 | C21 | H15 | 119.9° | 120.1° |
| C14 | N13 | C9 | 119.4° | 126.5° |
| N13 | C14 | C18 | 135.6° | 133.9° |
| N13 | C9 | C10 | 123.1° | 119.6° |
| N13 | C9 | C8 | 120.2° | 119.6° |
| C14 | C18 | C19 | 119.7° | 119.9° |
| C14 | C18 | H8 | 120.1° | 120.0° |
| C9 | C10 | C5 | 122.1° | 119.4° |
| C10 | C9 | C8 | 116.5° | 120.7° |
| C9 | C10 | H7 | 118.9° | 120.3° |
| C10 | C5 | N4 | 123.0° | 121.8° |
| C10 | C5 | C6 | 118.7° | 119.4° |
| C5 | C10 | H7 | 119.0° | 120.3° |
| C9 | C8 | C7 | 124.6° | 120.8° |
| C9 | C8 | H6 | 117.7° | 119.6° |
| C23 | C20 | C19 | 121.2° | 119.7° |
| C20 | C23 | H12 | 109.5° | 109.5° |
| C20 | C23 | H13 | 109.4° | 109.5° |
| C20 | C23 | H14 | 109.5° | 109.5° |
| C20 | C19 | C18 | 120.0° | 120.5° |
| C20 | C19 | C22 | 120.5° | 119.7° |
| C5 | N4 | C3 | 122.1° | 120.4° |
| N4 | C5 | C6 | 118.3° | 118.8° |
| N4 | C3 | N12 | 119.0° | 118.7° |
| N4 | C3 | N2 | 122.0° | 122.7° |
| C5 | C6 | C7 | 119.6° | 119.9° |
| C5 | C6 | C1 | 117.2° | 118.3° |
| C8 | C7 | C6 | 118.4° | 119.8° |
| C8 | C7 | H5 | 120.8° | 120.1° |
| C7 | C8 | H6 | 117.7° | 119.6° |
| C18 | C19 | C22 | 119.5° | 119.8° |
| C19 | C18 | H8 | 120.1° | 120.1° |
| N12 | C3 | N2 | 119.0° | 118.7° |
| C3 | N12 | H3 | 109.5° | 120.0° |
| C3 | N12 | H4 | 109.5° | 120.0° |
| C3 | N2 | C1 | 122.2° | 121.5° |
| C19 | C22 | H9 | 109.5° | 109.5° |
| C19 | C22 | H10 | 109.5° | 109.5° |
| C19 | C22 | H11 | 109.5° | 109.5° |
| C7 | C6 | C1 | 123.2° | 121.9° |
| C6 | C7 | H5 | 120.8° | 120.1° |
| C6 | C1 | N2 | 118.1° | 118.4° |
| C6 | C1 | N11 | 120.7° | 120.8° |
| N2 | C1 | N11 | 121.1° | 120.8° |
| C1 | N11 | H1 | 109.5° | 120.0° |
| C1 | N11 | H2 | 109.5° | 120.0° |
| H1 | N11 | H2 | 109.5° | 120.0° |
| H3 | N12 | H4 | 109.5° | 120.0° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H9 | C22 | H11 | 109.4° | 109.4° |
| H10 | C22 | H11 | 109.4° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.4° |
| H12 | C23 | H14 | 109.5° | 109.4° |
| H13 | C23 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S28 | C27 | C26 | H17 | 180.0° | 179.7° |
| S28 | C27 | C26 | N25 | 0.5° | 0.2° |
| C27 | S28 | C24 | N25 | 0.8° | 0.4° |
| C27 | S28 | C24 | C17 | 178.7° | 180.0° |
| S28 | C27 | C26 | H16 | 179.5° | 179.8° |
| C26 | C27 | S28 | C24 | 0.2° | 0.3° |
| C27 | C26 | N25 | H16 | 180.0° | 180.0° |
| C27 | C26 | N25 | C24 | 1.1° | 0.1° |
| S28 | C24 | N25 | C26 | 1.2° | 0.3° |
| S28 | C24 | N25 | C17 | 177.8° | 179.7° |
| S28 | C24 | C17 | N16 | 11.2° | 179.7° |
| S28 | C24 | C17 | N13 | 169.8° | 0.9° |
| C24 | S28 | C27 | H17 | 179.8° | 180.0° |
| C26 | N25 | C24 | C17 | 179.0° | 180.0° |
| N25 | C26 | C27 | H17 | 179.5° | 179.9° |
| N25 | C24 | C17 | N16 | 171.2° | 0.1° |
| N25 | C24 | C17 | N13 | 7.8° | 179.5° |
| C24 | N25 | C26 | H16 | 178.9° | 180.0° |
| C24 | C17 | N16 | N13 | 179.1° | 179.5° |
| C24 | C17 | N16 | C15 | 179.2° | 180.0° |
| C24 | C17 | N13 | C14 | 178.2° | 180.0° |
| C24 | C17 | N13 | C9 | 4.1° | 0.3° |
| C17 | N16 | C15 | C21 | 179.9° | 179.7° |
| C17 | N16 | C15 | C14 | 0.0° | 0.3° |
| N16 | C17 | N13 | C14 | 2.8° | 0.5° |
| N16 | C17 | N13 | C9 | 176.8° | 179.8° |
| C15 | N16 | C17 | N13 | 1.6° | 0.5° |
| N16 | C15 | C21 | C14 | 179.9° | 180.0° |
| N16 | C15 | C21 | C20 | 179.9° | 180.0° |
| N16 | C15 | C14 | N13 | 1.6° | 0.0° |
| N16 | C15 | C14 | C18 | 179.9° | 180.0° |
| N16 | C15 | C21 | H15 | 0.1° | 0.0° |
| C17 | N13 | C14 | C15 | 2.5° | 0.2° |
| C17 | N13 | C14 | C9 | 174.8° | 179.8° |
| C17 | N13 | C14 | C18 | 179.5° | 179.7° |
| C17 | N13 | C9 | C10 | 118.9° | 64.7° |
| C17 | N13 | C9 | C8 | 65.5° | 115.3° |
| C15 | C21 | C20 | H15 | 180.0° | 180.0° |
| C21 | C15 | C14 | N13 | 178.4° | 179.9° |
| C21 | C15 | C14 | C18 | 0.0° | 0.0° |
| C15 | C21 | C20 | C23 | 180.0° | 180.0° |
| C15 | C21 | C20 | C19 | 0.2° | 0.0° |
| C14 | C15 | C21 | C20 | 0.1° | 0.0° |
| C15 | C14 | N13 | C18 | 177.9° | 179.9° |
| C15 | C14 | N13 | C9 | 177.3° | 180.0° |
| C15 | C14 | C18 | C19 | 0.0° | 0.1° |
| C15 | C14 | C18 | H8 | 179.9° | 180.0° |
| C14 | C15 | C21 | H15 | 179.9° | 180.0° |
| C21 | C20 | C23 | C19 | 179.7° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.1° |
| C21 | C20 | C19 | C22 | 179.9° | 180.0° |
| C21 | C20 | C23 | H12 | 89.9° | 90.0° |
| C21 | C20 | C23 | H13 | 150.1° | 30.0° |
| C21 | C20 | C23 | H14 | 30.1° | 150.0° |
| C14 | N13 | C9 | C10 | 67.6° | 115.0° |
| C14 | N13 | C9 | C8 | 108.1° | 64.9° |
| N13 | C14 | C18 | C19 | 177.6° | 179.9° |
| N13 | C14 | C18 | H8 | 2.4° | 0.1° |
| C9 | N13 | C14 | C18 | 4.7° | 0.1° |
| N13 | C9 | C10 | C8 | 175.8° | 179.9° |
| N13 | C9 | C10 | C5 | 176.8° | 180.0° |
| N13 | C9 | C8 | C7 | 177.1° | 180.0° |
| N13 | C9 | C8 | H6 | 2.9° | 0.0° |
| N13 | C9 | C10 | H7 | 3.2° | 0.1° |
| C14 | C18 | C19 | C20 | 0.2° | 0.1° |
| C14 | C18 | C19 | H8 | 180.0° | 179.9° |
| C14 | C18 | C19 | C22 | 180.0° | 180.0° |
| C9 | C10 | C5 | H7 | 180.0° | 179.9° |
| C9 | C10 | C5 | N4 | 178.8° | 180.0° |
| C9 | C10 | C5 | C6 | 0.5° | 0.0° |
| C10 | C9 | C8 | C7 | 1.2° | 0.0° |
| C10 | C9 | C8 | H6 | 178.8° | 180.0° |
| C5 | C10 | C9 | C8 | 1.1° | 0.0° |
| C10 | C5 | N4 | C6 | 179.4° | 180.0° |
| C10 | C5 | N4 | C3 | 179.3° | 179.7° |
| C10 | C5 | C6 | C7 | 0.1° | 0.0° |
| C10 | C5 | C6 | C1 | 179.7° | 180.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.7° | 0.0° |
| C9 | C8 | C7 | H5 | 179.3° | 180.0° |
| C8 | C9 | C10 | H7 | 178.9° | 180.0° |
| C23 | C20 | C19 | C18 | 180.0° | 180.0° |
| C23 | C20 | C19 | C22 | 0.2° | 0.0° |
| C20 | C23 | H12 | H13 | 120.0° | 120.0° |
| C20 | C23 | H12 | H14 | 120.0° | 120.0° |
| C20 | C23 | H13 | H14 | 120.0° | 120.0° |
| C23 | C20 | C21 | H15 | 0.1° | 0.0° |
| C20 | C19 | C18 | C22 | 179.8° | 179.9° |
| C20 | C19 | C18 | H8 | 179.8° | 180.0° |
| C20 | C19 | C22 | H9 | 90.1° | 90.0° |
| C20 | C19 | C22 | H10 | 149.9° | 30.0° |
| C20 | C19 | C22 | H11 | 29.9° | 150.1° |
| C19 | C20 | C23 | H12 | 89.9° | 90.0° |
| C19 | C20 | C23 | H13 | 30.1° | 150.0° |
| C19 | C20 | C23 | H14 | 150.1° | 29.9° |
| C19 | C20 | C21 | H15 | 179.8° | 180.0° |
| C5 | N4 | C3 | N12 | 178.4° | 180.0° |
| C5 | N4 | C3 | N2 | 0.7° | 0.3° |
| N4 | C5 | C6 | C7 | 179.3° | 180.0° |
| N4 | C5 | C6 | C1 | 0.9° | 0.1° |
| N4 | C5 | C10 | H7 | 1.2° | 0.0° |
| C3 | N4 | C5 | C6 | 1.3° | 0.2° |
| N4 | C3 | N12 | N2 | 179.1° | 179.7° |
| N4 | C3 | N2 | C1 | 0.5° | 0.0° |
| N4 | C3 | N12 | H3 | 0.0° | 0.0° |
| N4 | C3 | N12 | H4 | 120.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | C1 | 179.8° | 179.9° |
| C5 | C6 | C1 | N2 | 0.2° | 0.3° |
| C5 | C6 | C1 | N11 | 179.7° | 180.0° |
| C5 | C6 | C7 | H5 | 179.9° | 180.0° |
| C6 | C5 | C10 | H7 | 179.4° | 180.0° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | C1 | 179.7° | 180.0° |
| C18 | C19 | C22 | H9 | 90.1° | 90.0° |
| C18 | C19 | C22 | H10 | 29.9° | 150.0° |
| C18 | C19 | C22 | H11 | 149.9° | 30.0° |
| N12 | C3 | N2 | C1 | 179.6° | 179.7° |
| C3 | N12 | H3 | H4 | 120.0° | 180.0° |
| C3 | N2 | C1 | C6 | 0.9° | 0.3° |
| C3 | N2 | C1 | N11 | 179.0° | 180.0° |
| N2 | C3 | N12 | H3 | 179.1° | 179.7° |
| N2 | C3 | N12 | H4 | 60.9° | 0.3° |
| C22 | C19 | C18 | H8 | 0.0° | 0.0° |
| C19 | C22 | H9 | H10 | 120.0° | 120.0° |
| C19 | C22 | H9 | H11 | 120.0° | 120.0° |
| C19 | C22 | H10 | H11 | 120.0° | 120.0° |
| C7 | C6 | C1 | N2 | 179.6° | 179.7° |
| C7 | C6 | C1 | N11 | 0.5° | 0.0° |
| C6 | C7 | C8 | H6 | 179.3° | 180.0° |
| C6 | C1 | N2 | N11 | 179.9° | 179.7° |
| C6 | C1 | N11 | H1 | 179.8° | 179.7° |
| C6 | C1 | N11 | H2 | 59.8° | 0.5° |
| C1 | C6 | C7 | H5 | 0.3° | 0.1° |
| N2 | C1 | N11 | H1 | 0.0° | 0.0° |
| N2 | C1 | N11 | H2 | 120.0° | 179.8° |
| C1 | N11 | H1 | H2 | 120.0° | 179.8° |
| H5 | C7 | C8 | H6 | 0.7° | 0.0° |
| H9 | C22 | H10 | H11 | 120.0° | 119.9° |
| H12 | C23 | H13 | H14 | 120.0° | 120.0° |
| H16 | C26 | C27 | H17 | 0.5° | 0.0° |
