1M6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C11 | doub | 1.21Å | 1.24Å | |
| C24 | C8 | sing | 1.53Å | 1.54Å | |
| C11 | N12 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| C16 | N12 | sing | 1.46Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| O7 | C8 | sing | 1.43Å | 1.43Å | |
| O7 | C4 | sing | 1.36Å | 1.37Å | |
| N12 | C13 | sing | 1.37Å | 1.36Å | |
| C8 | C25 | sing | 1.53Å | 1.55Å | |
| C10 | C5 | sing | 1.50Å | 1.54Å | |
| C10 | N14 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C15 | sing | 1.48Å | 1.41Å | |
| C21 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | N14 | doub | 1.30Å | 1.29Å | |
| C13 | N17 | sing | 1.37Å | 1.39Å | |
| C15 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C26 | sing | 1.43Å | 1.45Å | |
| C26 | N27 | trip | 1.14Å | 1.16Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| N17 | H9 | sing | 0.97Å | 1.00Å | |
| N17 | H10 | sing | 0.97Å | 1.00Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C11 | N12 | 127.2° | 127.5° |
| O23 | C11 | C10 | 124.4° | 127.6° |
| C24 | C8 | C9 | 110.3° | 109.8° |
| C24 | C8 | O7 | 106.3° | 109.7° |
| C24 | C8 | C25 | 109.1° | 109.6° |
| C8 | C24 | H15 | 109.5° | 109.4° |
| C8 | C24 | H16 | 109.4° | 109.5° |
| C8 | C24 | H17 | 109.5° | 109.5° |
| N12 | C11 | C10 | 108.1° | 104.9° |
| C11 | N12 | C16 | 124.6° | 124.7° |
| C11 | N12 | C13 | 107.9° | 110.6° |
| C11 | C10 | C9 | 110.4° | 110.3° |
| C11 | C10 | C5 | 108.3° | 110.0° |
| C11 | C10 | N14 | 100.2° | 104.3° |
| C16 | N12 | C13 | 127.5° | 124.7° |
| N12 | C16 | H6 | 109.5° | 109.5° |
| N12 | C16 | H7 | 109.4° | 109.5° |
| N12 | C16 | H8 | 109.4° | 109.5° |
| C8 | C9 | C10 | 114.5° | 108.2° |
| C9 | C8 | O7 | 110.1° | 108.4° |
| C9 | C8 | C25 | 110.0° | 109.6° |
| C8 | C9 | H4 | 108.2° | 109.7° |
| C8 | C9 | H5 | 108.2° | 109.7° |
| C9 | C10 | C5 | 113.0° | 110.6° |
| C9 | C10 | N14 | 111.3° | 110.5° |
| C10 | C9 | H4 | 108.2° | 109.9° |
| C10 | C9 | H5 | 108.2° | 109.6° |
| C8 | O7 | C4 | 122.6° | 118.1° |
| O7 | C8 | C25 | 110.9° | 109.7° |
| O7 | C4 | C5 | 120.8° | 121.6° |
| O7 | C4 | C3 | 118.9° | 118.6° |
| N12 | C13 | N14 | 113.9° | 112.7° |
| N12 | C13 | N17 | 119.5° | 123.6° |
| C8 | C25 | H18 | 109.5° | 109.5° |
| C8 | C25 | H19 | 109.5° | 109.5° |
| C8 | C25 | H20 | 109.5° | 109.4° |
| C5 | C10 | N14 | 112.9° | 110.8° |
| C10 | C5 | C4 | 120.8° | 121.1° |
| C10 | C5 | C6 | 119.7° | 119.0° |
| C10 | N14 | C13 | 109.8° | 107.4° |
| C5 | C4 | C3 | 120.3° | 119.9° |
| C4 | C5 | C6 | 119.5° | 119.9° |
| C4 | C3 | C2 | 119.8° | 120.4° |
| C4 | C3 | H2 | 120.1° | 119.8° |
| C5 | C6 | C1 | 120.5° | 120.3° |
| C5 | C6 | H3 | 119.7° | 119.9° |
| C3 | C2 | C1 | 120.2° | 119.8° |
| C3 | C2 | H1 | 119.9° | 120.1° |
| C2 | C3 | H2 | 120.1° | 119.8° |
| C6 | C1 | C2 | 119.6° | 119.8° |
| C6 | C1 | C15 | 119.2° | 120.2° |
| C1 | C6 | H3 | 119.7° | 119.9° |
| C21 | C22 | C15 | 120.6° | 120.2° |
| C22 | C21 | C20 | 119.7° | 120.3° |
| C22 | C21 | H13 | 120.1° | 119.8° |
| C21 | C22 | H14 | 119.7° | 119.9° |
| C22 | C15 | C1 | 119.9° | 120.0° |
| C22 | C15 | C18 | 119.5° | 119.9° |
| C15 | C22 | H14 | 119.7° | 119.9° |
| C2 | C1 | C15 | 121.2° | 120.1° |
| C1 | C2 | H1 | 119.9° | 120.1° |
| C1 | C15 | C18 | 120.5° | 120.0° |
| C21 | C20 | C19 | 119.6° | 120.1° |
| C21 | C20 | H12 | 120.2° | 120.0° |
| C20 | C21 | H13 | 120.1° | 119.9° |
| N14 | C13 | N17 | 126.6° | 123.6° |
| C13 | N17 | H9 | 120.0° | 120.0° |
| C13 | N17 | H10 | 120.0° | 120.0° |
| C15 | C18 | C19 | 119.8° | 119.7° |
| C15 | C18 | H11 | 120.1° | 120.1° |
| C20 | C19 | C18 | 120.7° | 119.8° |
| C20 | C19 | C26 | 119.3° | 120.1° |
| C19 | C20 | H12 | 120.2° | 119.9° |
| C18 | C19 | C26 | 120.0° | 120.1° |
| C19 | C18 | H11 | 120.1° | 120.2° |
| C19 | C26 | N27 | 178.6° | 179.9° |
| H4 | C9 | H5 | 109.4° | 109.7° |
| H6 | C16 | H7 | 109.5° | 109.4° |
| H6 | C16 | H8 | 109.4° | 109.4° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H9 | N17 | H10 | 120.0° | 120.0° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H15 | C24 | H17 | 109.5° | 109.4° |
| H16 | C24 | H17 | 109.5° | 109.5° |
| H18 | C25 | H19 | 109.4° | 109.5° |
| H18 | C25 | H20 | 109.5° | 109.4° |
| H19 | C25 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C11 | N12 | C10 | 172.8° | 180.0° |
| O23 | C11 | N12 | C16 | 3.8° | 0.1° |
| O23 | C11 | C10 | C9 | 65.9° | 61.3° |
| O23 | C11 | N12 | C13 | 175.1° | 180.0° |
| O23 | C11 | C10 | C5 | 58.2° | 61.0° |
| O23 | C11 | C10 | N14 | 176.6° | 180.0° |
| C24 | C8 | C9 | O7 | 117.1° | 119.8° |
| C24 | C8 | C9 | C25 | 120.4° | 120.5° |
| C24 | C8 | C9 | C10 | 165.8° | 176.3° |
| C24 | C8 | O7 | C25 | 118.5° | 120.4° |
| C24 | C8 | O7 | C4 | 162.3° | 169.5° |
| C24 | C8 | C9 | H4 | 45.0° | 63.8° |
| C24 | C8 | C9 | H5 | 73.5° | 56.8° |
| C8 | C24 | H15 | H16 | 120.0° | 120.0° |
| C8 | C24 | H15 | H17 | 120.0° | 120.0° |
| C8 | C24 | H16 | H17 | 120.0° | 120.0° |
| C24 | C8 | C25 | H18 | 180.0° | 179.6° |
| C24 | C8 | C25 | H19 | 60.0° | 59.5° |
| C24 | C8 | C25 | H20 | 60.0° | 60.4° |
| C11 | N12 | C16 | C13 | 178.7° | 179.9° |
| N12 | C11 | C10 | C9 | 121.0° | 118.7° |
| N12 | C11 | C10 | C5 | 114.8° | 119.0° |
| N12 | C11 | C10 | N14 | 3.5° | 0.0° |
| C11 | N12 | C13 | N14 | 0.2° | 0.0° |
| C11 | N12 | C13 | N17 | 177.1° | 180.0° |
| C11 | N12 | C16 | H6 | 180.0° | 90.0° |
| C11 | N12 | C16 | H7 | 60.0° | 150.0° |
| C11 | N12 | C16 | H8 | 60.0° | 29.9° |
| C10 | C11 | N12 | C16 | 176.6° | 179.9° |
| C11 | C10 | C9 | C8 | 153.3° | 169.4° |
| C11 | C10 | C9 | C5 | 121.4° | 122.0° |
| C11 | C10 | C9 | N14 | 110.4° | 114.9° |
| C10 | C11 | N12 | C13 | 2.3° | 0.0° |
| C11 | C10 | C5 | N14 | 110.0° | 114.9° |
| C11 | C10 | C5 | C4 | 129.2° | 139.7° |
| C11 | C10 | C5 | C6 | 49.1° | 40.8° |
| C11 | C10 | N14 | C13 | 3.7° | 0.0° |
| C11 | C10 | C9 | H4 | 32.5° | 49.6° |
| C11 | C10 | C9 | H5 | 86.0° | 71.0° |
| C16 | N12 | C13 | N14 | 179.0° | 179.9° |
| C16 | N12 | C13 | N17 | 4.0° | 0.1° |
| N12 | C16 | H6 | H7 | 120.0° | 120.0° |
| N12 | C16 | H6 | H8 | 120.0° | 120.0° |
| N12 | C16 | H7 | H8 | 120.0° | 120.1° |
| C8 | C9 | C10 | H4 | 120.8° | 119.8° |
| C8 | C9 | C10 | H5 | 120.8° | 119.6° |
| C9 | C8 | O7 | C25 | 122.0° | 119.7° |
| C9 | C8 | O7 | C4 | 42.8° | 49.7° |
| C8 | C9 | C10 | C5 | 31.9° | 47.4° |
| C8 | C9 | C10 | N14 | 96.3° | 75.7° |
| C8 | C9 | H4 | H5 | 117.7° | 120.6° |
| C9 | C8 | C24 | H15 | 180.0° | 179.0° |
| C9 | C8 | C24 | H16 | 60.0° | 61.0° |
| C9 | C8 | C24 | H17 | 60.0° | 59.1° |
| C9 | C8 | C25 | H18 | 58.8° | 59.0° |
| C9 | C8 | C25 | H19 | 61.2° | 61.1° |
| C9 | C8 | C25 | H20 | 178.8° | 179.0° |
| C10 | C9 | C8 | O7 | 48.7° | 63.9° |
| C10 | C9 | C8 | C25 | 73.8° | 55.8° |
| C9 | C10 | C5 | N14 | 127.4° | 122.9° |
| C9 | C10 | C5 | C4 | 6.6° | 17.6° |
| C9 | C10 | C5 | C6 | 171.7° | 162.9° |
| C9 | C10 | N14 | C13 | 120.4° | 118.6° |
| C10 | C9 | H4 | H5 | 117.7° | 120.6° |
| C8 | O7 | C4 | C5 | 18.0° | 18.2° |
| C8 | O7 | C4 | C3 | 161.1° | 162.4° |
| O7 | C8 | C9 | H4 | 72.0° | 56.0° |
| O7 | C8 | C9 | H5 | 169.4° | 176.6° |
| O7 | C8 | C24 | H15 | 60.6° | 60.0° |
| O7 | C8 | C24 | H16 | 179.4° | 180.0° |
| O7 | C8 | C24 | H17 | 59.4° | 59.9° |
| O7 | C8 | C25 | H18 | 63.2° | 59.9° |
| O7 | C8 | C25 | H19 | 176.8° | 180.0° |
| O7 | C8 | C25 | H20 | 56.8° | 60.0° |
| C4 | O7 | C8 | C25 | 79.2° | 70.0° |
| O7 | C4 | C5 | C10 | 1.9° | 1.0° |
| O7 | C4 | C5 | C3 | 179.1° | 179.3° |
| O7 | C4 | C5 | C6 | 179.8° | 179.5° |
| O7 | C4 | C3 | C2 | 179.3° | 179.2° |
| O7 | C4 | C3 | H2 | 0.7° | 0.8° |
| N12 | C13 | N14 | C10 | 2.7° | 0.0° |
| N12 | C13 | N14 | N17 | 176.7° | 180.0° |
| C13 | N12 | C16 | H6 | 1.4° | 90.1° |
| C13 | N12 | C16 | H7 | 118.6° | 29.9° |
| C13 | N12 | C16 | H8 | 121.3° | 150.0° |
| N12 | C13 | N17 | H9 | 176.5° | 0.0° |
| N12 | C13 | N17 | H10 | 3.5° | 180.0° |
| C25 | C8 | C9 | H4 | 165.5° | 175.7° |
| C25 | C8 | C9 | H5 | 47.0° | 63.7° |
| C25 | C8 | C24 | H15 | 59.0° | 60.5° |
| C25 | C8 | C24 | H16 | 61.0° | 59.5° |
| C25 | C8 | C24 | H17 | 179.0° | 179.6° |
| C8 | C25 | H18 | H19 | 120.0° | 120.1° |
| C8 | C25 | H18 | H20 | 120.0° | 119.9° |
| C8 | C25 | H19 | H20 | 120.0° | 120.0° |
| C10 | C5 | C4 | C6 | 178.3° | 179.5° |
| C10 | C5 | C4 | C3 | 178.9° | 179.6° |
| C10 | C5 | C6 | C1 | 179.1° | 180.0° |
| C5 | C10 | N14 | C13 | 111.3° | 118.4° |
| C10 | C5 | C6 | H3 | 0.9° | 0.6° |
| C5 | C10 | C9 | H4 | 88.9° | 72.4° |
| C5 | C10 | C9 | H5 | 152.7° | 167.0° |
| N14 | C10 | C5 | C4 | 120.8° | 105.4° |
| N14 | C10 | C5 | C6 | 60.9° | 74.1° |
| C10 | N14 | C13 | N17 | 179.4° | 180.0° |
| N14 | C10 | C9 | H4 | 142.9° | 164.5° |
| N14 | C10 | C9 | H5 | 24.4° | 43.9° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C4 | C5 | C6 | C1 | 0.8° | 0.4° |
| C5 | C4 | C3 | H2 | 179.8° | 179.9° |
| C4 | C5 | C6 | H3 | 179.2° | 179.9° |
| C3 | C4 | C5 | C6 | 0.7° | 0.1° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C5 | C6 | C1 | H3 | 180.0° | 179.4° |
| C5 | C6 | C1 | C2 | 0.4° | 0.5° |
| C5 | C6 | C1 | C15 | 179.5° | 179.7° |
| C3 | C2 | C1 | C6 | 0.0° | 0.3° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C15 | 179.0° | 180.0° |
| C6 | C1 | C15 | C22 | 141.0° | 0.6° |
| C6 | C1 | C2 | C15 | 179.0° | 179.7° |
| C6 | C1 | C15 | C18 | 37.0° | 179.7° |
| C6 | C1 | C2 | H1 | 179.9° | 179.7° |
| C21 | C22 | C15 | H14 | 180.0° | 179.5° |
| C21 | C22 | C15 | C1 | 179.1° | 179.8° |
| C22 | C21 | C20 | H13 | 180.0° | 179.8° |
| C21 | C22 | C15 | C18 | 1.1° | 0.5° |
| C22 | C21 | C20 | C19 | 0.1° | 0.2° |
| C22 | C21 | C20 | H12 | 179.9° | 179.8° |
| C22 | C15 | C1 | C2 | 38.1° | 179.7° |
| C22 | C15 | C1 | C18 | 178.0° | 179.7° |
| C15 | C22 | C21 | C20 | 0.7° | 0.5° |
| C22 | C15 | C18 | C19 | 0.9° | 0.2° |
| C22 | C15 | C18 | H11 | 179.1° | 179.7° |
| C15 | C22 | C21 | H13 | 179.3° | 179.7° |
| C2 | C1 | C15 | C18 | 144.0° | 0.0° |
| C1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C2 | C1 | C6 | H3 | 179.5° | 180.0° |
| C1 | C15 | C18 | C19 | 178.9° | 179.9° |
| C15 | C1 | C2 | H1 | 1.0° | 0.0° |
| C15 | C1 | C6 | H3 | 0.5° | 0.3° |
| C1 | C15 | C18 | H11 | 1.1° | 0.0° |
| C1 | C15 | C22 | H14 | 0.9° | 0.3° |
| C21 | C20 | C19 | H12 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.1° |
| C21 | C20 | C19 | C26 | 178.8° | 179.9° |
| C20 | C21 | C22 | H14 | 179.3° | 180.0° |
| N14 | C13 | N17 | H9 | 0.0° | 180.0° |
| N14 | C13 | N17 | H10 | 180.0° | 0.0° |
| C13 | N17 | H9 | H10 | 180.0° | 180.0° |
| C15 | C18 | C19 | C20 | 0.3° | 0.1° |
| C15 | C18 | C19 | H11 | 180.0° | 179.9° |
| C15 | C18 | C19 | C26 | 179.2° | 179.9° |
| C18 | C15 | C22 | H14 | 178.9° | 180.0° |
| C20 | C19 | C18 | C26 | 178.9° | 179.9° |
| C20 | C19 | C26 | N27 | 159.7° | 101.7° |
| C20 | C19 | C18 | H11 | 179.6° | 180.0° |
| C19 | C20 | C21 | H13 | 179.9° | 180.0° |
| C18 | C19 | C26 | N27 | 21.4° | 78.5° |
| C18 | C19 | C20 | H12 | 179.9° | 179.9° |
| C26 | C19 | C18 | H11 | 0.8° | 0.1° |
| C26 | C19 | C20 | H12 | 1.2° | 0.0° |
| H1 | C2 | C3 | H2 | 0.2° | 0.0° |
| H6 | C16 | H7 | H8 | 120.0° | 119.9° |
| H12 | C20 | C21 | H13 | 0.1° | 0.0° |
| H13 | C21 | C22 | H14 | 0.7° | 0.2° |
| H15 | C24 | H16 | H17 | 120.0° | 120.0° |
| H18 | C25 | H19 | H20 | 120.0° | 119.9° |
