M5W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C12 | sing | 1.38Å | 1.36Å | |
| O17 | C15 | doub | 1.22Å | 1.22Å | |
| C20 | C18 | sing | 1.53Å | 1.51Å | |
| C12 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | N11 | sing | 1.35Å | 1.35Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C15 | C14 | sing | 1.47Å | 1.48Å | |
| C15 | N16 | sing | 1.35Å | 1.33Å | |
| C18 | N11 | sing | 1.46Å | 1.52Å | |
| C18 | C21 | sing | 1.53Å | 1.52Å | |
| C14 | C9 | sing | 1.47Å | 1.42Å | Aromatic |
| N11 | N10 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | N10 | doub | 1.31Å | 1.34Å | Aromatic |
| C9 | C7 | sing | 1.48Å | 1.49Å | |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | C3 | sing | 1.36Å | 1.39Å | |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N13 | H8 | sing | 0.97Å | 1.00Å | |
| N13 | H9 | sing | 0.97Å | 1.00Å | |
| N16 | H10 | sing | 0.97Å | 1.00Å | |
| N16 | H11 | sing | 0.97Å | 1.00Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C12 | C14 | 128.6° | 126.2° |
| N13 | C12 | N11 | 123.9° | 126.2° |
| C12 | N13 | H8 | 109.5° | 120.0° |
| C12 | N13 | H9 | 109.4° | 120.0° |
| O17 | C15 | C14 | 119.7° | 120.0° |
| O17 | C15 | N16 | 120.5° | 120.1° |
| C20 | C18 | C19 | 107.0° | 109.4° |
| C20 | C18 | N11 | 109.7° | 109.5° |
| C20 | C18 | C21 | 110.8° | 109.5° |
| C18 | C20 | H15 | 109.5° | 109.5° |
| C18 | C20 | H16 | 109.4° | 109.5° |
| C18 | C20 | H17 | 109.4° | 109.5° |
| C14 | C12 | N11 | 107.4° | 107.6° |
| C12 | C14 | C15 | 121.7° | 126.9° |
| C12 | C14 | C9 | 105.5° | 106.2° |
| C12 | N11 | C18 | 132.7° | 125.2° |
| C12 | N11 | N10 | 110.7° | 109.7° |
| C19 | C18 | N11 | 111.8° | 109.5° |
| C19 | C18 | C21 | 106.1° | 109.5° |
| C18 | C19 | H12 | 109.5° | 109.5° |
| C18 | C19 | H13 | 109.5° | 109.5° |
| C18 | C19 | H14 | 109.5° | 109.4° |
| C14 | C15 | N16 | 119.7° | 120.0° |
| C15 | C14 | C9 | 132.9° | 126.9° |
| C15 | N16 | H10 | 120.0° | 120.1° |
| C15 | N16 | H11 | 120.0° | 120.0° |
| N11 | C18 | C21 | 111.3° | 109.5° |
| C18 | N11 | N10 | 116.6° | 125.1° |
| C18 | C21 | H18 | 109.5° | 109.4° |
| C18 | C21 | H19 | 109.5° | 109.5° |
| C18 | C21 | H20 | 109.5° | 109.4° |
| C14 | C9 | N10 | 110.5° | 107.1° |
| C14 | C9 | C7 | 129.9° | 126.4° |
| N11 | N10 | C9 | 105.9° | 109.4° |
| N10 | C9 | C7 | 119.6° | 126.4° |
| C9 | C7 | C8 | 120.3° | 120.1° |
| C9 | C7 | C6 | 120.2° | 120.1° |
| C1 | O2 | C3 | 120.3° | 117.0° |
| O2 | C1 | H1 | 109.5° | 109.4° |
| O2 | C1 | H2 | 109.5° | 109.5° |
| O2 | C1 | H3 | 109.4° | 109.5° |
| C7 | C8 | C3 | 120.7° | 119.8° |
| C8 | C7 | C6 | 119.5° | 119.8° |
| C7 | C8 | H7 | 119.6° | 120.1° |
| C8 | C3 | O2 | 125.1° | 120.0° |
| C8 | C3 | C4 | 119.3° | 120.0° |
| C3 | C8 | H7 | 119.6° | 120.1° |
| C7 | C6 | C5 | 119.9° | 120.0° |
| C7 | C6 | H6 | 120.1° | 120.0° |
| O2 | C3 | C4 | 115.6° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.2° |
| C3 | C4 | H4 | 119.8° | 119.9° |
| C6 | C5 | C4 | 120.2° | 120.2° |
| C6 | C5 | H5 | 119.9° | 119.9° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C5 | C4 | H4 | 119.9° | 119.9° |
| C4 | C5 | H5 | 119.9° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | N13 | H9 | 109.5° | 120.0° |
| H10 | N16 | H11 | 120.0° | 120.0° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H12 | C19 | H14 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H15 | C20 | H16 | 109.5° | 109.4° |
| H15 | C20 | H17 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.4° | 109.5° |
| H18 | C21 | H20 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C12 | C14 | N11 | 179.5° | 179.6° |
| N13 | C12 | C14 | C15 | 0.1° | 0.4° |
| N13 | C12 | N11 | C18 | 0.0° | 0.1° |
| N13 | C12 | C14 | C9 | 179.8° | 180.0° |
| N13 | C12 | N11 | N10 | 180.0° | 179.8° |
| C12 | N13 | H8 | H9 | 120.0° | 179.9° |
| O17 | C15 | C14 | C12 | 14.1° | 90.0° |
| O17 | C15 | C14 | N16 | 178.5° | 180.0° |
| O17 | C15 | C14 | C9 | 166.3° | 90.4° |
| O17 | C15 | N16 | H10 | 0.0° | 180.0° |
| O17 | C15 | N16 | H11 | 180.0° | 0.0° |
| C20 | C18 | N11 | C12 | 65.7° | 60.0° |
| C20 | C18 | C19 | N11 | 120.2° | 120.0° |
| C20 | C18 | C19 | C21 | 118.4° | 120.0° |
| C20 | C18 | N11 | C21 | 123.0° | 120.0° |
| C20 | C18 | N11 | N10 | 114.2° | 120.0° |
| C20 | C18 | C19 | H12 | 180.0° | 60.0° |
| C20 | C18 | C19 | H13 | 60.0° | 60.0° |
| C20 | C18 | C19 | H14 | 60.0° | 180.0° |
| C18 | C20 | H15 | H16 | 120.0° | 120.0° |
| C18 | C20 | H15 | H17 | 120.0° | 120.0° |
| C18 | C20 | H16 | H17 | 120.0° | 120.1° |
| C20 | C18 | C21 | H18 | 180.0° | 180.0° |
| C20 | C18 | C21 | H19 | 60.0° | 60.0° |
| C20 | C18 | C21 | H20 | 60.0° | 60.0° |
| C12 | C14 | C15 | C9 | 179.6° | 179.5° |
| C12 | C14 | C15 | N16 | 164.4° | 90.0° |
| C14 | C12 | N11 | C18 | 179.6° | 179.8° |
| C14 | C12 | N11 | N10 | 0.5° | 0.2° |
| C12 | C14 | C9 | N10 | 0.0° | 0.4° |
| C12 | C14 | C9 | C7 | 179.0° | 179.9° |
| C14 | C12 | N13 | H8 | 180.0° | 0.1° |
| C14 | C12 | N13 | H9 | 60.0° | 180.0° |
| C12 | N11 | C18 | C19 | 52.9° | 59.9° |
| N11 | C12 | C14 | C15 | 179.4° | 180.0° |
| C12 | N11 | C18 | N10 | 179.9° | 180.0° |
| C12 | N11 | C18 | C21 | 171.3° | 180.0° |
| N11 | C12 | C14 | C9 | 0.3° | 0.4° |
| C12 | N11 | N10 | C9 | 0.5° | 0.0° |
| N11 | C12 | N13 | H8 | 0.6° | 179.6° |
| N11 | C12 | N13 | H9 | 120.6° | 0.4° |
| C19 | C18 | N11 | C21 | 118.4° | 120.1° |
| C19 | C18 | N11 | N10 | 127.2° | 120.0° |
| C18 | C19 | H12 | H13 | 120.0° | 120.0° |
| C18 | C19 | H12 | H14 | 120.0° | 120.0° |
| C18 | C19 | H13 | H14 | 120.0° | 120.0° |
| C19 | C18 | C20 | H15 | 180.0° | 180.0° |
| C19 | C18 | C20 | H16 | 60.0° | 60.1° |
| C19 | C18 | C20 | H17 | 60.0° | 60.0° |
| C19 | C18 | C21 | H18 | 64.2° | 60.1° |
| C19 | C18 | C21 | H19 | 175.8° | 60.0° |
| C19 | C18 | C21 | H20 | 55.8° | 180.0° |
| C15 | C14 | C9 | N10 | 179.6° | 180.0° |
| C15 | C14 | C9 | C7 | 1.4° | 0.3° |
| C14 | C15 | N16 | H10 | 178.5° | 0.0° |
| C14 | C15 | N16 | H11 | 1.5° | 180.0° |
| N16 | C15 | C14 | C9 | 15.2° | 89.6° |
| C15 | N16 | H10 | H11 | 180.0° | 180.0° |
| C18 | N11 | N10 | C9 | 179.6° | 180.0° |
| N11 | C18 | C19 | H12 | 59.8° | 59.9° |
| N11 | C18 | C19 | H13 | 179.9° | 180.0° |
| N11 | C18 | C19 | H14 | 60.2° | 60.0° |
| N11 | C18 | C20 | H15 | 58.5° | 60.0° |
| N11 | C18 | C20 | H16 | 61.5° | 179.9° |
| N11 | C18 | C20 | H17 | 178.5° | 60.0° |
| N11 | C18 | C21 | H18 | 57.6° | 60.0° |
| N11 | C18 | C21 | H19 | 62.4° | 180.0° |
| N11 | C18 | C21 | H20 | 177.6° | 60.0° |
| C21 | C18 | N11 | N10 | 8.8° | 0.0° |
| C21 | C18 | C19 | H12 | 61.6° | 180.0° |
| C21 | C18 | C19 | H13 | 58.4° | 59.9° |
| C21 | C18 | C19 | H14 | 178.4° | 60.1° |
| C21 | C18 | C20 | H15 | 64.8° | 60.0° |
| C21 | C18 | C20 | H16 | 175.2° | 59.9° |
| C21 | C18 | C20 | H17 | 55.2° | 180.0° |
| C18 | C21 | H18 | H19 | 120.0° | 120.0° |
| C18 | C21 | H18 | H20 | 120.0° | 119.9° |
| C18 | C21 | H19 | H20 | 120.0° | 120.0° |
| C14 | C9 | N10 | N11 | 0.3° | 0.2° |
| C14 | C9 | N10 | C7 | 179.1° | 179.8° |
| C14 | C9 | C7 | C8 | 48.7° | 144.9° |
| C14 | C9 | C7 | C6 | 132.3° | 35.3° |
| N11 | N10 | C9 | C7 | 179.4° | 180.0° |
| N10 | C9 | C7 | C8 | 130.2° | 34.8° |
| N10 | C9 | C7 | C6 | 48.8° | 145.0° |
| C9 | C7 | C8 | C6 | 179.0° | 179.8° |
| C9 | C7 | C8 | C3 | 179.4° | 179.7° |
| C9 | C7 | C6 | C5 | 179.7° | 180.0° |
| C9 | C7 | C6 | H6 | 0.4° | 0.0° |
| C9 | C7 | C8 | H7 | 0.7° | 0.1° |
| C1 | O2 | C3 | C8 | 6.5° | 179.7° |
| C1 | O2 | C3 | C4 | 173.9° | 0.0° |
| O2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C7 | C8 | C3 | H7 | 180.0° | 179.6° |
| C7 | C8 | C3 | O2 | 179.6° | 179.8° |
| C7 | C8 | C3 | C4 | 0.0° | 0.5° |
| C8 | C7 | C6 | C5 | 0.6° | 0.2° |
| C8 | C7 | C6 | H6 | 179.4° | 179.8° |
| C3 | C8 | C7 | C6 | 0.3° | 0.5° |
| C8 | C3 | O2 | C4 | 179.6° | 179.7° |
| C8 | C3 | C4 | C5 | 0.0° | 0.4° |
| C8 | C3 | C4 | H4 | 180.0° | 179.8° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C7 | C6 | C5 | H5 | 179.4° | 180.0° |
| C6 | C7 | C8 | H7 | 179.7° | 180.0° |
| O2 | C3 | C4 | C5 | 179.7° | 179.9° |
| C3 | O2 | C1 | H1 | 180.0° | 180.0° |
| C3 | O2 | C1 | H2 | 60.0° | 60.0° |
| C3 | O2 | C1 | H3 | 60.0° | 60.0° |
| O2 | C3 | C4 | H4 | 0.3° | 0.1° |
| O2 | C3 | C8 | H7 | 0.4° | 0.2° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | H5 | 179.7° | 179.9° |
| C4 | C3 | C8 | H7 | 180.0° | 179.9° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
| H12 | C19 | H13 | H14 | 120.0° | 120.0° |
| H15 | C20 | H16 | H17 | 120.0° | 120.0° |
| H18 | C21 | H19 | H20 | 120.0° | 120.0° |
