7ML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.52Å | 1.53Å | |
| N1 | C17 | sing | 1.47Å | 1.52Å | |
| C14 | C11 | sing | 1.51Å | 1.51Å | |
| C17 | C15 | sing | 1.52Å | 1.56Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.37Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | C15 | sing | 1.43Å | 1.40Å | |
| C15 | O1 | sing | 1.43Å | 1.41Å | |
| C15 | C13 | sing | 1.53Å | 1.51Å | |
| C10 | C13 | sing | 1.51Å | 1.54Å | |
| C10 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H19 | sing | 1.01Å | 1.00Å | |
| N1 | H20 | sing | 1.01Å | 1.00Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å | |
| H18 | N1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C16 | C17 | 113.5° | 111.2° |
| C16 | C14 | C11 | 111.5° | 108.5° |
| C16 | C14 | H12 | 109.0° | 109.7° |
| C16 | C14 | H11 | 109.0° | 109.8° |
| C14 | C16 | H13 | 108.4° | 109.1° |
| C14 | C16 | H14 | 108.5° | 109.2° |
| C16 | C17 | N1 | 107.8° | 108.5° |
| C16 | C17 | C15 | 117.2° | 114.6° |
| C17 | C16 | H13 | 108.5° | 108.8° |
| C17 | C16 | H14 | 108.4° | 109.3° |
| C16 | C17 | H15 | 107.1° | 108.5° |
| N1 | C17 | C15 | 110.4° | 108.9° |
| N1 | C17 | H15 | 107.2° | 108.3° |
| C17 | N1 | H19 | 109.5° | 109.5° |
| C17 | N1 | H20 | 109.4° | 109.5° |
| C17 | N1 | H18 | 109.5° | 109.4° |
| C14 | C11 | C12 | 121.0° | 119.5° |
| C14 | C11 | C10 | 119.7° | 120.1° |
| C11 | C14 | H12 | 109.0° | 109.6° |
| C11 | C14 | H11 | 109.0° | 109.6° |
| C17 | C15 | O2 | 105.1° | 109.1° |
| C17 | C15 | O1 | 107.8° | 109.2° |
| C17 | C15 | C13 | 113.9° | 110.9° |
| C15 | C17 | H15 | 106.7° | 108.0° |
| C11 | C12 | C8 | 120.7° | 119.9° |
| C12 | C11 | C10 | 119.2° | 120.4° |
| C11 | C12 | H8 | 119.6° | 120.0° |
| C12 | C8 | C9 | 120.2° | 120.2° |
| C8 | C12 | H8 | 119.7° | 120.1° |
| C12 | C8 | H6 | 119.9° | 119.9° |
| C11 | C10 | C13 | 117.5° | 120.2° |
| C11 | C10 | C7 | 120.5° | 120.3° |
| C8 | C9 | C7 | 120.2° | 119.9° |
| C9 | C8 | H6 | 119.9° | 119.9° |
| C8 | C9 | H7 | 119.9° | 120.0° |
| O2 | C15 | O1 | 108.3° | 109.2° |
| O2 | C15 | C13 | 112.8° | 109.2° |
| C15 | O2 | H17 | 109.5° | 114.0° |
| O1 | C15 | C13 | 108.7° | 109.2° |
| C15 | O1 | H16 | 109.5° | 114.0° |
| C15 | C13 | C10 | 116.2° | 108.4° |
| C15 | C13 | H10 | 107.8° | 109.7° |
| C15 | C13 | H9 | 107.8° | 109.8° |
| C13 | C10 | C7 | 122.0° | 119.5° |
| C10 | C13 | H10 | 107.7° | 109.6° |
| C10 | C13 | H9 | 107.8° | 109.6° |
| C10 | C7 | C9 | 119.2° | 119.4° |
| C10 | C7 | C6 | 121.6° | 120.3° |
| C9 | C7 | C6 | 119.1° | 120.3° |
| C7 | C9 | H7 | 119.9° | 120.1° |
| C7 | C6 | C5 | 121.2° | 120.1° |
| C7 | C6 | C1 | 120.8° | 120.2° |
| C5 | C6 | C1 | 118.0° | 119.7° |
| C6 | C5 | C4 | 120.9° | 119.9° |
| C6 | C5 | H5 | 119.6° | 120.1° |
| C6 | C1 | C2 | 120.7° | 119.9° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C5 | C4 | C3 | 120.2° | 120.1° |
| C5 | C4 | H4 | 119.9° | 119.9° |
| C4 | C5 | H5 | 119.5° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.1° |
| C2 | C1 | H1 | 119.7° | 120.1° |
| C1 | C2 | H2 | 119.8° | 119.9° |
| C4 | C3 | C2 | 119.7° | 120.3° |
| C4 | C3 | H3 | 120.1° | 119.9° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C3 | C2 | H2 | 119.8° | 119.9° |
| C2 | C3 | H3 | 120.2° | 119.9° |
| H10 | C13 | H9 | 109.5° | 109.7° |
| H12 | C14 | H11 | 109.4° | 109.6° |
| H13 | C16 | H14 | 109.5° | 109.2° |
| H19 | N1 | H20 | 109.5° | 109.5° |
| H19 | N1 | H18 | 109.5° | 109.4° |
| H20 | N1 | H18 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C16 | C17 | H13 | 120.6° | 120.3° |
| C14 | C16 | C17 | H14 | 120.6° | 120.6° |
| C14 | C16 | C17 | N1 | 177.5° | 170.6° |
| C16 | C14 | C11 | H12 | 120.3° | 119.7° |
| C16 | C14 | C11 | H11 | 120.3° | 119.9° |
| C14 | C16 | C17 | C15 | 57.3° | 67.5° |
| C16 | C14 | C11 | C12 | 106.6° | 109.3° |
| C16 | C14 | C11 | C10 | 73.5° | 70.7° |
| C16 | C14 | H12 | H11 | 119.1° | 120.6° |
| C14 | C16 | H13 | H14 | 118.2° | 119.2° |
| C14 | C16 | C17 | H15 | 62.4° | 53.1° |
| C16 | C17 | N1 | C15 | 129.1° | 125.3° |
| C16 | C17 | N1 | H15 | 115.0° | 117.5° |
| C17 | C16 | C14 | C11 | 84.6° | 85.3° |
| C16 | C17 | C15 | H15 | 119.9° | 120.9° |
| C16 | C17 | C15 | O2 | 70.2° | 52.8° |
| C16 | C17 | C15 | O1 | 174.4° | 172.1° |
| C16 | C17 | C15 | C13 | 53.7° | 67.6° |
| C17 | C16 | C14 | H12 | 35.7° | 155.0° |
| C17 | C16 | C14 | H11 | 155.1° | 34.5° |
| C17 | C16 | H13 | H14 | 118.1° | 119.2° |
| C16 | C17 | N1 | H19 | 180.0° | 59.9° |
| C16 | C17 | N1 | H20 | 60.0° | 180.0° |
| C16 | C17 | N1 | H18 | 60.0° | 60.0° |
| N1 | C17 | C15 | H15 | 116.2° | 117.4° |
| N1 | C17 | C15 | O2 | 53.6° | 68.9° |
| N1 | C17 | C15 | O1 | 61.7° | 50.4° |
| N1 | C17 | C15 | C13 | 177.5° | 170.7° |
| N1 | C17 | C16 | H13 | 61.9° | 69.2° |
| N1 | C17 | C16 | H14 | 56.9° | 50.0° |
| C17 | N1 | H19 | H20 | 120.0° | 120.1° |
| C17 | N1 | H19 | H18 | 120.0° | 120.0° |
| C17 | N1 | H20 | H18 | 120.0° | 119.9° |
| C14 | C11 | C12 | C10 | 179.9° | 179.9° |
| C14 | C11 | C12 | C8 | 179.9° | 180.0° |
| C14 | C11 | C10 | C13 | 4.0° | 0.1° |
| C14 | C11 | C10 | C7 | 178.5° | 179.8° |
| C14 | C11 | C12 | H8 | 0.1° | 0.1° |
| C11 | C14 | H12 | H11 | 119.1° | 120.4° |
| C11 | C14 | C16 | H13 | 36.0° | 34.8° |
| C11 | C14 | C16 | H14 | 154.8° | 154.0° |
| C17 | C15 | O2 | O1 | 115.0° | 119.2° |
| C17 | C15 | O2 | C13 | 124.7° | 121.4° |
| C17 | C15 | O1 | C13 | 123.9° | 121.4° |
| C17 | C15 | C13 | C10 | 78.4° | 85.6° |
| C17 | C15 | C13 | H10 | 160.6° | 34.1° |
| C17 | C15 | C13 | H9 | 42.6° | 154.7° |
| C15 | C17 | C16 | H13 | 63.3° | 52.7° |
| C15 | C17 | C16 | H14 | 177.9° | 171.9° |
| C15 | C17 | N1 | H19 | 50.9° | 174.7° |
| C15 | C17 | N1 | H20 | 69.1° | 54.7° |
| C17 | C15 | O1 | H16 | 180.0° | 178.5° |
| C17 | C15 | O2 | H17 | 180.0° | 173.6° |
| C15 | C17 | N1 | H18 | 170.9° | 65.3° |
| C11 | C12 | C8 | H8 | 180.0° | 180.0° |
| C11 | C12 | C8 | C9 | 1.9° | 0.2° |
| C12 | C11 | C10 | C13 | 176.1° | 180.0° |
| C12 | C11 | C10 | C7 | 1.4° | 0.3° |
| C12 | C11 | C14 | H12 | 133.1° | 10.4° |
| C12 | C11 | C14 | H11 | 13.7° | 130.8° |
| C11 | C12 | C8 | H6 | 178.1° | 179.9° |
| C8 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C8 | C9 | H6 | 180.0° | 179.7° |
| C12 | C8 | C9 | C7 | 2.1° | 0.3° |
| C12 | C8 | C9 | H7 | 177.9° | 180.0° |
| C11 | C10 | C13 | C15 | 67.4° | 71.0° |
| C11 | C10 | C13 | C7 | 177.5° | 179.7° |
| C11 | C10 | C7 | C9 | 1.3° | 0.2° |
| C11 | C10 | C7 | C6 | 176.0° | 179.8° |
| C10 | C11 | C12 | H8 | 179.8° | 180.0° |
| C11 | C10 | C13 | H10 | 171.6° | 48.7° |
| C11 | C10 | C13 | H9 | 53.6° | 169.1° |
| C10 | C11 | C14 | H12 | 46.8° | 169.6° |
| C10 | C11 | C14 | H11 | 166.2° | 49.3° |
| C8 | C9 | C7 | C10 | 0.5° | 0.0° |
| C8 | C9 | C7 | H7 | 180.0° | 179.7° |
| C8 | C9 | C7 | C6 | 177.8° | 180.0° |
| C9 | C8 | C12 | H8 | 178.1° | 179.7° |
| O2 | C15 | O1 | C13 | 122.8° | 119.3° |
| O2 | C15 | C13 | C10 | 41.3° | 34.7° |
| O2 | C15 | C13 | H10 | 79.7° | 154.4° |
| O2 | C15 | C13 | H9 | 162.3° | 85.0° |
| O2 | C15 | C17 | H15 | 169.9° | 173.7° |
| O2 | C15 | O1 | H16 | 66.7° | 59.3° |
| O1 | C15 | C13 | C10 | 161.4° | 154.1° |
| O1 | C15 | C13 | H10 | 40.4° | 86.3° |
| O1 | C15 | C13 | H9 | 77.6° | 34.3° |
| O1 | C15 | C17 | H15 | 54.5° | 67.0° |
| O1 | C15 | O2 | H17 | 65.0° | 54.4° |
| C15 | C13 | C10 | H10 | 121.0° | 119.7° |
| C15 | C13 | C10 | H9 | 121.0° | 119.9° |
| C15 | C13 | C10 | C7 | 110.0° | 109.2° |
| C15 | C13 | H10 | H9 | 116.9° | 120.7° |
| C13 | C15 | C17 | H15 | 66.2° | 53.4° |
| C13 | C15 | O1 | H16 | 56.1° | 60.0° |
| C13 | C15 | O2 | H17 | 55.3° | 64.9° |
| C13 | C10 | C7 | C9 | 176.1° | 180.0° |
| C13 | C10 | C7 | C6 | 6.7° | 0.0° |
| C10 | C13 | H10 | H9 | 116.9° | 120.4° |
| C10 | C7 | C9 | C6 | 177.3° | 180.0° |
| C10 | C7 | C6 | C5 | 130.5° | 56.8° |
| C10 | C7 | C6 | C1 | 50.7° | 123.7° |
| C7 | C10 | C13 | H10 | 11.0° | 131.0° |
| C7 | C10 | C13 | H9 | 129.0° | 10.6° |
| C10 | C7 | C9 | H7 | 179.5° | 179.7° |
| C9 | C7 | C6 | C5 | 52.3° | 123.2° |
| C9 | C7 | C6 | C1 | 126.5° | 56.3° |
| C7 | C9 | C8 | H6 | 177.9° | 179.9° |
| C7 | C6 | C5 | C1 | 178.8° | 179.5° |
| C7 | C6 | C5 | C4 | 179.0° | 180.0° |
| C7 | C6 | C1 | C2 | 178.5° | 180.0° |
| C7 | C6 | C1 | H1 | 1.5° | 0.2° |
| C7 | C6 | C5 | H5 | 1.0° | 0.2° |
| C6 | C7 | C9 | H7 | 2.2° | 0.2° |
| C6 | C5 | C4 | H5 | 180.0° | 179.8° |
| C5 | C6 | C1 | C2 | 2.7° | 0.5° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C5 | C6 | C1 | H1 | 177.3° | 179.7° |
| C6 | C5 | C4 | H4 | 179.8° | 179.8° |
| C1 | C6 | C5 | C4 | 2.2° | 0.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.9° | 0.3° |
| C6 | C1 | C2 | H2 | 179.1° | 179.7° |
| C1 | C6 | C5 | H5 | 177.8° | 179.7° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 2.1° | 0.0° |
| C5 | C4 | C3 | H3 | 177.9° | 180.0° |
| C1 | C2 | C3 | C4 | 1.6° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 178.4° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 178.5° | 180.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C3 | C2 | C1 | H1 | 179.1° | 180.0° |
| C2 | C3 | C4 | H4 | 177.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.9° | 0.0° |
| H8 | C12 | C8 | H6 | 1.9° | 0.1° |
| H12 | C14 | C16 | H13 | 156.4° | 84.9° |
| H12 | C14 | C16 | H14 | 84.8° | 34.4° |
| H11 | C14 | C16 | H13 | 84.3° | 154.6° |
| H11 | C14 | C16 | H14 | 34.5° | 86.1° |
| H13 | C16 | C17 | H15 | 177.0° | 173.4° |
| H14 | C16 | C17 | H15 | 58.2° | 67.5° |
| H15 | C17 | N1 | H19 | 65.1° | 57.6° |
| H15 | C17 | N1 | H20 | 174.9° | 62.5° |
| H15 | C17 | N1 | H18 | 55.0° | 177.6° |
| H2 | C2 | C3 | H3 | 1.6° | 0.0° |
| H3 | C3 | C4 | H4 | 2.1° | 0.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H6 | C8 | C9 | H7 | 2.1° | 0.3° |
| H19 | N1 | H20 | H18 | 120.0° | 119.9° |
