M8X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C14 | sing | 1.37Å | 1.40Å | Aromatic |
| N15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.34Å | 1.40Å | Aromatic |
| O18 | C17 | sing | 1.36Å | 1.36Å | |
| C16 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C22 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C13 | C22 | sing | 1.47Å | 1.45Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | N02 | sing | 1.47Å | 1.57Å | |
| C22 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C03 | N02 | sing | 1.47Å | 1.53Å | |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C01 | N02 | sing | 1.47Å | 1.49Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.53Å | 1.57Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C10 | C09 | sing | 1.51Å | 1.53Å | |
| C21 | C20 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C05 | sing | 1.46Å | 1.56Å | |
| C06 | C05 | sing | 1.54Å | 1.56Å | |
| C06 | C07 | sing | 1.50Å | 1.56Å | |
| C09 | C08 | sing | 1.54Å | 1.54Å | |
| C07 | C08 | sing | 1.54Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C09 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.08Å | 1.08Å | |
| C19 | H26 | sing | 1.08Å | 1.08Å | |
| N15 | H28 | sing | 0.97Å | 1.00Å | |
| O18 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N15 | C16 | 108.4° | 109.9° |
| N15 | C14 | C13 | 109.7° | 109.9° |
| N15 | C14 | H25 | 125.2° | 125.1° |
| C14 | N15 | H28 | 125.8° | 125.0° |
| N15 | C16 | C17 | 129.9° | 133.6° |
| N15 | C16 | C22 | 108.1° | 107.2° |
| C16 | N15 | H28 | 125.8° | 125.1° |
| C14 | C13 | C12 | 123.6° | 126.5° |
| C14 | C13 | C22 | 106.7° | 107.0° |
| C13 | C14 | H25 | 125.2° | 125.0° |
| O18 | C17 | C16 | 118.8° | 120.1° |
| O18 | C17 | C19 | 122.9° | 120.2° |
| C17 | O18 | H29 | 109.5° | 114.0° |
| C17 | C16 | C22 | 122.0° | 119.3° |
| C16 | C17 | C19 | 118.3° | 119.7° |
| C16 | C22 | C13 | 107.1° | 106.1° |
| C16 | C22 | C21 | 117.6° | 120.0° |
| C12 | C13 | C22 | 129.7° | 126.5° |
| C13 | C12 | N02 | 113.9° | 109.5° |
| C13 | C12 | H23 | 108.3° | 109.5° |
| C13 | C12 | H24 | 108.4° | 109.5° |
| C13 | C22 | C21 | 135.3° | 134.0° |
| C17 | C19 | C20 | 119.6° | 120.6° |
| C17 | C19 | H26 | 120.2° | 119.7° |
| C12 | N02 | C03 | 111.4° | 111.0° |
| C12 | N02 | C01 | 111.4° | 111.0° |
| N02 | C12 | H23 | 108.4° | 109.5° |
| N02 | C12 | H24 | 108.3° | 109.4° |
| C22 | C21 | C20 | 120.3° | 119.8° |
| C22 | C21 | H4 | 119.9° | 120.1° |
| N02 | C03 | C04 | 113.3° | 109.4° |
| C03 | N02 | C01 | 106.7° | 111.0° |
| N02 | C03 | H8 | 108.5° | 109.5° |
| N02 | C03 | H9 | 108.5° | 109.5° |
| C03 | C04 | C05 | 112.3° | 109.5° |
| C04 | C03 | H8 | 108.5° | 109.5° |
| C04 | C03 | H9 | 108.5° | 109.4° |
| C03 | C04 | H10 | 108.8° | 109.4° |
| C03 | C04 | H11 | 108.8° | 109.5° |
| N02 | C01 | H5 | 109.5° | 109.4° |
| N02 | C01 | H6 | 109.5° | 109.5° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| C19 | C20 | C21 | 122.2° | 120.6° |
| C19 | C20 | H3 | 118.9° | 119.8° |
| C20 | C19 | H26 | 120.2° | 119.7° |
| C04 | C05 | C11 | 110.5° | 108.9° |
| C04 | C05 | C06 | 109.5° | 108.9° |
| C05 | C04 | H10 | 108.8° | 109.4° |
| C05 | C04 | H11 | 108.8° | 109.5° |
| C04 | C05 | H12 | 108.0° | 108.8° |
| C11 | C10 | C09 | 116.6° | 108.5° |
| C10 | C11 | C05 | 118.1° | 112.4° |
| C11 | C10 | H1 | 107.7° | 109.6° |
| C11 | C10 | H2 | 107.7° | 109.7° |
| C10 | C11 | H21 | 107.3° | 108.9° |
| C10 | C11 | H22 | 107.3° | 108.8° |
| C10 | C09 | C08 | 114.8° | 112.5° |
| C09 | C10 | H1 | 107.6° | 109.6° |
| C09 | C10 | H2 | 107.6° | 109.6° |
| C10 | C09 | H19 | 108.1° | 108.9° |
| C10 | C09 | H20 | 108.1° | 108.9° |
| C21 | C20 | H3 | 118.9° | 119.7° |
| C20 | C21 | H4 | 119.9° | 120.1° |
| C11 | C05 | C06 | 112.4° | 112.4° |
| C11 | C05 | H12 | 108.1° | 108.9° |
| C05 | C11 | H21 | 107.3° | 108.9° |
| C05 | C11 | H22 | 107.3° | 108.9° |
| C05 | C06 | C07 | 116.1° | 108.6° |
| C06 | C05 | H12 | 108.1° | 108.8° |
| C05 | C06 | H13 | 107.8° | 109.6° |
| C05 | C06 | H14 | 107.8° | 109.7° |
| C06 | C07 | C08 | 115.5° | 112.5° |
| C07 | C06 | H13 | 107.8° | 109.6° |
| C07 | C06 | H14 | 107.8° | 109.6° |
| C06 | C07 | H15 | 108.0° | 108.9° |
| C06 | C07 | H16 | 107.9° | 108.8° |
| C09 | C08 | C07 | 113.4° | 112.8° |
| C09 | C08 | H17 | 108.5° | 108.9° |
| C09 | C08 | H18 | 108.5° | 108.7° |
| C08 | C09 | H19 | 108.1° | 108.9° |
| C08 | C09 | H20 | 108.1° | 108.8° |
| C08 | C07 | H15 | 107.9° | 108.9° |
| C08 | C07 | H16 | 107.9° | 108.9° |
| C07 | C08 | H17 | 108.5° | 108.8° |
| C07 | C08 | H18 | 108.5° | 108.8° |
| H1 | C10 | H2 | 109.5° | 109.8° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H8 | C03 | H9 | 109.5° | 109.5° |
| H10 | C04 | H11 | 109.5° | 109.4° |
| H13 | C06 | H14 | 109.5° | 109.8° |
| H15 | C07 | H16 | 109.5° | 108.8° |
| H17 | C08 | H18 | 109.5° | 108.7° |
| H19 | C09 | H20 | 109.5° | 108.8° |
| H21 | C11 | H22 | 109.5° | 108.8° |
| H23 | C12 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | N15 | C16 | H28 | 180.0° | 179.8° |
| N15 | C14 | C13 | H25 | 180.0° | 179.9° |
| C14 | N15 | C16 | C17 | 179.8° | 179.8° |
| C14 | N15 | C16 | C22 | 0.2° | 0.0° |
| N15 | C14 | C13 | C12 | 179.6° | 180.0° |
| N15 | C14 | C13 | C22 | 0.6° | 0.3° |
| C16 | N15 | C14 | C13 | 0.5° | 0.2° |
| N15 | C16 | C17 | O18 | 0.0° | 0.2° |
| N15 | C16 | C17 | C22 | 180.0° | 179.8° |
| N15 | C16 | C22 | C13 | 0.2° | 0.1° |
| N15 | C16 | C17 | C19 | 179.9° | 179.9° |
| N15 | C16 | C22 | C21 | 179.9° | 179.9° |
| C16 | N15 | C14 | H25 | 179.5° | 179.9° |
| C14 | C13 | C22 | C16 | 0.5° | 0.3° |
| C14 | C13 | C12 | C22 | 179.8° | 179.7° |
| C14 | C13 | C12 | N02 | 93.4° | 99.7° |
| C14 | C13 | C22 | C21 | 180.0° | 179.8° |
| C14 | C13 | C12 | H23 | 27.3° | 20.3° |
| C14 | C13 | C12 | H24 | 145.9° | 140.3° |
| C13 | C14 | N15 | H28 | 179.5° | 180.0° |
| O18 | C17 | C16 | C19 | 179.9° | 180.0° |
| O18 | C17 | C16 | C22 | 180.0° | 180.0° |
| O18 | C17 | C19 | C20 | 179.9° | 180.0° |
| O18 | C17 | C19 | H26 | 0.0° | 0.1° |
| C17 | C16 | C22 | C13 | 179.8° | 180.0° |
| C17 | C16 | C22 | C21 | 0.1° | 0.0° |
| C16 | C17 | C19 | C20 | 0.0° | 0.0° |
| C16 | C17 | C19 | H26 | 180.0° | 180.0° |
| C17 | C16 | N15 | H28 | 0.1° | 0.1° |
| C16 | C17 | O18 | H29 | 180.0° | 90.0° |
| C16 | C22 | C13 | C12 | 179.7° | 180.0° |
| C16 | C22 | C13 | C21 | 179.6° | 180.0° |
| C22 | C16 | C17 | C19 | 0.1° | 0.0° |
| C16 | C22 | C21 | C20 | 0.5° | 0.0° |
| C16 | C22 | C21 | H4 | 179.5° | 180.0° |
| C22 | C16 | N15 | H28 | 179.9° | 179.8° |
| C13 | C12 | N02 | H23 | 120.6° | 120.0° |
| C13 | C12 | N02 | H24 | 120.7° | 120.0° |
| C12 | C13 | C22 | C21 | 0.2° | 0.0° |
| C13 | C12 | N02 | C03 | 148.7° | 170.0° |
| C13 | C12 | N02 | C01 | 29.7° | 66.1° |
| C13 | C12 | H23 | H24 | 118.0° | 120.0° |
| C12 | C13 | C14 | H25 | 0.4° | 0.1° |
| C22 | C13 | C12 | N02 | 86.8° | 80.0° |
| C13 | C22 | C21 | C20 | 180.0° | 180.0° |
| C13 | C22 | C21 | H4 | 0.0° | 0.0° |
| C22 | C13 | C12 | H23 | 152.5° | 160.0° |
| C22 | C13 | C12 | H24 | 33.8° | 40.0° |
| C22 | C13 | C14 | H25 | 179.4° | 179.8° |
| C17 | C19 | C20 | H26 | 180.0° | 179.9° |
| C17 | C19 | C20 | C21 | 0.4° | 0.1° |
| C17 | C19 | C20 | H3 | 179.7° | 180.0° |
| C19 | C17 | O18 | H29 | 0.1° | 90.0° |
| C12 | N02 | C03 | C01 | 121.8° | 123.9° |
| C12 | N02 | C03 | C04 | 70.3° | 170.1° |
| C12 | N02 | C01 | H5 | 180.0° | 176.1° |
| C12 | N02 | C01 | H6 | 60.0° | 56.1° |
| C12 | N02 | C01 | H7 | 60.0° | 63.9° |
| C12 | N02 | C03 | H8 | 169.1° | 50.0° |
| C12 | N02 | C03 | H9 | 50.3° | 70.0° |
| N02 | C12 | H23 | H24 | 118.0° | 120.0° |
| C22 | C21 | C20 | C19 | 0.6° | 0.0° |
| C22 | C21 | C20 | H4 | 180.0° | 180.0° |
| C22 | C21 | C20 | H3 | 179.4° | 180.0° |
| N02 | C03 | C04 | H8 | 120.6° | 120.1° |
| N02 | C03 | C04 | H9 | 120.6° | 120.0° |
| N02 | C03 | C04 | C05 | 137.0° | 180.0° |
| C03 | N02 | C01 | H5 | 58.3° | 60.1° |
| C03 | N02 | C01 | H6 | 178.3° | 180.0° |
| C03 | N02 | C01 | H7 | 61.7° | 60.0° |
| N02 | C03 | H8 | H9 | 118.2° | 120.1° |
| N02 | C03 | C04 | H10 | 102.6° | 60.0° |
| N02 | C03 | C04 | H11 | 16.6° | 60.0° |
| C03 | N02 | C12 | H23 | 28.1° | 70.0° |
| C03 | N02 | C12 | H24 | 90.6° | 50.0° |
| C04 | C03 | N02 | C01 | 167.9° | 66.1° |
| C03 | C04 | C05 | H10 | 120.4° | 120.0° |
| C03 | C04 | C05 | H11 | 120.4° | 120.1° |
| C03 | C04 | C05 | C11 | 24.7° | 63.6° |
| C03 | C04 | C05 | C06 | 149.1° | 173.5° |
| C04 | C03 | H8 | H9 | 118.2° | 119.9° |
| C03 | C04 | H10 | H11 | 118.7° | 120.0° |
| C03 | C04 | C05 | H12 | 93.4° | 55.0° |
| N02 | C01 | H5 | H6 | 120.0° | 120.0° |
| N02 | C01 | H5 | H7 | 120.0° | 120.1° |
| N02 | C01 | H6 | H7 | 120.0° | 120.1° |
| C01 | N02 | C03 | H8 | 47.4° | 173.9° |
| C01 | N02 | C03 | H9 | 71.5° | 53.8° |
| C01 | N02 | C12 | H23 | 90.9° | 53.9° |
| C01 | N02 | C12 | H24 | 150.4° | 173.9° |
| C19 | C20 | C21 | H3 | 180.0° | 180.0° |
| C19 | C20 | C21 | H4 | 179.4° | 179.9° |
| C04 | C05 | C11 | C10 | 134.3° | 177.2° |
| C04 | C05 | C11 | C06 | 122.7° | 120.8° |
| C04 | C05 | C11 | H12 | 118.0° | 118.6° |
| C04 | C05 | C06 | H12 | 117.4° | 118.5° |
| C04 | C05 | C06 | C07 | 166.1° | 159.2° |
| C05 | C04 | C03 | H8 | 16.4° | 59.9° |
| C05 | C04 | C03 | H9 | 102.4° | 60.1° |
| C05 | C04 | H10 | H11 | 118.7° | 120.0° |
| C04 | C05 | C06 | H13 | 73.0° | 81.1° |
| C04 | C05 | C06 | H14 | 45.1° | 39.5° |
| C04 | C05 | C11 | H21 | 13.1° | 61.9° |
| C04 | C05 | C11 | H22 | 104.5° | 56.6° |
| C11 | C10 | C09 | H1 | 121.0° | 119.7° |
| C11 | C10 | C09 | H2 | 121.0° | 119.8° |
| C10 | C11 | C05 | H21 | 121.2° | 120.8° |
| C10 | C11 | C05 | H22 | 121.2° | 120.7° |
| C10 | C11 | C05 | C06 | 11.6° | 62.0° |
| C11 | C10 | C09 | C08 | 37.5° | 94.1° |
| C11 | C10 | H1 | H2 | 116.8° | 120.5° |
| C10 | C11 | C05 | H12 | 107.7° | 58.7° |
| C11 | C10 | C09 | H19 | 83.3° | 145.1° |
| C11 | C10 | C09 | H20 | 158.2° | 26.6° |
| C10 | C11 | H21 | H22 | 116.1° | 118.5° |
| C09 | C10 | C11 | C05 | 65.1° | 80.0° |
| C10 | C09 | C08 | H19 | 120.8° | 120.8° |
| C10 | C09 | C08 | H20 | 120.8° | 120.8° |
| C10 | C09 | C08 | C07 | 52.5° | 41.7° |
| C09 | C10 | H1 | H2 | 116.7° | 120.5° |
| C10 | C09 | C08 | H17 | 68.1° | 162.6° |
| C10 | C09 | C08 | H18 | 173.1° | 79.1° |
| C10 | C09 | H19 | H20 | 117.6° | 118.5° |
| C09 | C10 | C11 | H21 | 173.6° | 40.8° |
| C09 | C10 | C11 | H22 | 56.1° | 159.3° |
| C21 | C20 | C19 | H26 | 179.7° | 180.0° |
| C11 | C05 | C06 | H12 | 119.3° | 120.7° |
| C11 | C05 | C06 | C07 | 70.6° | 80.0° |
| C05 | C11 | C10 | H1 | 173.9° | 160.3° |
| C05 | C11 | C10 | H2 | 55.9° | 39.7° |
| C11 | C05 | C04 | H10 | 95.7° | 56.4° |
| C11 | C05 | C04 | H11 | 145.1° | 176.4° |
| C11 | C05 | C06 | H13 | 50.4° | 39.7° |
| C11 | C05 | C06 | H14 | 168.4° | 160.3° |
| C05 | C11 | H21 | H22 | 116.1° | 118.5° |
| C05 | C06 | C07 | H13 | 121.0° | 119.7° |
| C05 | C06 | C07 | H14 | 121.0° | 119.8° |
| C05 | C06 | C07 | C08 | 20.8° | 94.1° |
| C06 | C05 | C04 | H10 | 28.7° | 66.5° |
| C06 | C05 | C04 | H11 | 90.4° | 53.4° |
| C05 | C06 | H13 | H14 | 117.0° | 120.5° |
| C05 | C06 | C07 | H15 | 141.7° | 145.1° |
| C05 | C06 | C07 | H16 | 100.1° | 26.7° |
| C06 | C05 | C11 | H21 | 109.7° | 58.8° |
| C06 | C05 | C11 | H22 | 132.8° | 177.4° |
| C06 | C07 | C08 | C09 | 65.4° | 41.7° |
| C06 | C07 | C08 | H15 | 120.9° | 120.8° |
| C06 | C07 | C08 | H16 | 120.9° | 120.7° |
| C07 | C06 | C05 | H12 | 48.7° | 40.7° |
| C07 | C06 | H13 | H14 | 117.0° | 120.4° |
| C06 | C07 | H15 | H16 | 117.2° | 118.5° |
| C06 | C07 | C08 | H17 | 55.2° | 79.2° |
| C06 | C07 | C08 | H18 | 174.0° | 162.4° |
| C09 | C08 | C07 | H17 | 120.6° | 120.9° |
| C09 | C08 | C07 | H18 | 120.6° | 120.7° |
| C08 | C09 | C10 | H1 | 158.5° | 146.2° |
| C08 | C09 | C10 | H2 | 83.6° | 25.6° |
| C09 | C08 | C07 | H15 | 55.5° | 162.5° |
| C09 | C08 | C07 | H16 | 173.7° | 79.0° |
| C09 | C08 | H17 | H18 | 118.2° | 118.2° |
| C08 | C09 | H19 | H20 | 117.5° | 118.5° |
| C08 | C07 | C06 | H13 | 100.2° | 25.6° |
| C08 | C07 | C06 | H14 | 141.8° | 146.1° |
| C08 | C07 | H15 | H16 | 117.2° | 118.5° |
| C07 | C08 | H17 | H18 | 118.2° | 118.4° |
| C07 | C08 | C09 | H19 | 173.3° | 162.5° |
| C07 | C08 | C09 | H20 | 68.3° | 79.1° |
| H1 | C10 | C09 | H19 | 37.7° | 25.4° |
| H1 | C10 | C09 | H20 | 80.7° | 93.1° |
| H1 | C10 | C11 | H21 | 52.6° | 78.9° |
| H1 | C10 | C11 | H22 | 64.9° | 39.6° |
| H2 | C10 | C09 | H19 | 155.6° | 95.2° |
| H2 | C10 | C09 | H20 | 37.2° | 146.3° |
| H2 | C10 | C11 | H21 | 65.3° | 160.5° |
| H2 | C10 | C11 | H22 | 177.1° | 81.0° |
| H3 | C20 | C21 | H4 | 0.6° | 0.0° |
| H3 | C20 | C19 | H26 | 0.3° | 0.0° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H8 | C03 | C04 | H10 | 136.8° | 60.1° |
| H8 | C03 | C04 | H11 | 104.0° | 180.0° |
| H9 | C03 | C04 | H10 | 18.0° | 180.0° |
| H9 | C03 | C04 | H11 | 137.1° | 60.0° |
| H10 | C04 | C05 | H12 | 146.2° | 175.0° |
| H11 | C04 | C05 | H12 | 27.1° | 65.0° |
| H12 | C05 | C06 | H13 | 169.6° | 160.4° |
| H12 | C05 | C06 | H14 | 72.3° | 79.0° |
| H12 | C05 | C11 | H21 | 131.0° | 179.5° |
| H12 | C05 | C11 | H22 | 13.5° | 62.0° |
| H13 | C06 | C07 | H15 | 20.7° | 95.2° |
| H13 | C06 | C07 | H16 | 139.0° | 146.4° |
| H14 | C06 | C07 | H15 | 97.3° | 25.3° |
| H14 | C06 | C07 | H16 | 20.9° | 93.1° |
| H15 | C07 | C08 | H17 | 176.1° | 41.6° |
| H15 | C07 | C08 | H18 | 65.1° | 76.8° |
| H16 | C07 | C08 | H17 | 65.7° | 160.0° |
| H16 | C07 | C08 | H18 | 53.1° | 41.7° |
| H17 | C08 | C09 | H19 | 52.7° | 76.6° |
| H17 | C08 | C09 | H20 | 171.1° | 41.9° |
| H18 | C08 | C09 | H19 | 66.1° | 41.7° |
| H18 | C08 | C09 | H20 | 52.3° | 160.1° |
| H25 | C14 | N15 | H28 | 0.4° | 0.1° |
