X18
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C22 | C20 | sing | 1.53Å | 1.52Å | |
| C23 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C18 | sing | 1.53Å | 1.56Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | N17 | sing | 1.47Å | 1.47Å | |
| N17 | C24 | sing | 1.35Å | 1.44Å | |
| N17 | C16 | sing | 1.39Å | 1.49Å | |
| O25 | C24 | doub | 1.22Å | 1.18Å | |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C02 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C24 | N26 | sing | 1.35Å | 1.43Å | |
| C16 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| O14 | C03 | doub | 1.22Å | 1.18Å | |
| C05 | N04 | sing | 1.47Å | 1.47Å | |
| C05 | C07 | sing | 1.51Å | 1.53Å | |
| C03 | N04 | sing | 1.35Å | 1.49Å | |
| C03 | C02 | sing | 1.48Å | 1.55Å | |
| C02 | C01 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | N26 | sing | 1.39Å | 1.48Å | |
| C27 | C28 | doub | 1.39Å | 1.42Å | Aromatic |
| C07 | N08 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| N08 | C09 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | BR11 | sing | 1.89Å | 1.94Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| C01 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| N04 | H24 | sing | 0.97Å | 1.00Å | |
| N26 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C22 | 108.2° | 109.4° |
| C21 | C20 | C23 | 108.3° | 109.5° |
| C21 | C20 | C18 | 108.5° | 109.5° |
| C20 | C21 | H3 | 109.5° | 109.5° |
| C20 | C21 | H4 | 109.4° | 109.5° |
| C20 | C21 | H5 | 109.5° | 109.4° |
| C22 | C20 | C23 | 109.4° | 109.5° |
| C22 | C20 | C18 | 112.0° | 109.5° |
| C20 | C22 | H6 | 109.5° | 109.5° |
| C20 | C22 | H7 | 109.5° | 109.5° |
| C20 | C22 | H8 | 109.5° | 109.5° |
| C23 | C20 | C18 | 110.3° | 109.5° |
| C20 | C23 | H21 | 109.5° | 109.5° |
| C20 | C23 | H22 | 109.5° | 109.5° |
| C20 | C23 | H23 | 109.5° | 109.4° |
| C20 | C18 | C19 | 110.6° | 109.5° |
| C20 | C18 | N17 | 112.8° | 109.5° |
| C20 | C18 | H17 | 106.6° | 109.4° |
| C19 | C18 | N17 | 111.7° | 109.5° |
| C19 | C18 | H17 | 107.0° | 109.5° |
| C18 | C19 | H18 | 109.5° | 109.5° |
| C18 | C19 | H19 | 109.5° | 109.5° |
| C18 | C19 | H20 | 109.4° | 109.5° |
| C18 | N17 | C24 | 124.3° | 125.8° |
| C18 | N17 | C16 | 128.9° | 125.9° |
| N17 | C18 | H17 | 107.7° | 109.4° |
| C24 | N17 | C16 | 106.9° | 108.3° |
| N17 | C24 | O25 | 125.7° | 125.2° |
| N17 | C24 | N26 | 108.9° | 109.7° |
| N17 | C16 | C15 | 132.4° | 133.2° |
| N17 | C16 | C27 | 108.4° | 106.7° |
| O25 | C24 | N26 | 125.4° | 125.2° |
| C16 | C15 | C02 | 120.8° | 119.8° |
| C15 | C16 | C27 | 119.2° | 120.0° |
| C16 | C15 | H2 | 119.6° | 120.1° |
| C15 | C02 | C03 | 118.4° | 120.0° |
| C15 | C02 | C01 | 119.7° | 119.9° |
| C02 | C15 | H2 | 119.6° | 120.1° |
| C06 | C05 | N04 | 108.4° | 109.5° |
| C06 | C05 | C07 | 108.9° | 109.4° |
| C06 | C05 | H11 | 108.0° | 109.5° |
| C05 | C06 | H12 | 109.5° | 109.5° |
| C05 | C06 | H13 | 109.5° | 109.5° |
| C05 | C06 | H14 | 109.4° | 109.5° |
| C24 | N26 | C27 | 107.6° | 108.5° |
| C24 | N26 | H25 | 126.2° | 125.7° |
| C16 | C27 | N26 | 108.3° | 106.8° |
| C16 | C27 | C28 | 120.3° | 120.1° |
| O14 | C03 | N04 | 120.4° | 120.0° |
| O14 | C03 | C02 | 120.5° | 120.0° |
| N04 | C05 | C07 | 114.5° | 109.4° |
| C05 | N04 | C03 | 122.2° | 119.9° |
| N04 | C05 | H11 | 108.8° | 109.5° |
| C05 | N04 | H24 | 118.9° | 120.0° |
| C05 | C07 | C13 | 117.5° | 119.6° |
| C05 | C07 | N08 | 120.9° | 119.6° |
| C07 | C05 | H11 | 108.1° | 109.5° |
| N04 | C03 | C02 | 119.1° | 120.0° |
| C03 | N04 | H24 | 118.9° | 120.0° |
| C03 | C02 | C01 | 121.9° | 120.0° |
| C02 | C01 | C28 | 120.0° | 120.2° |
| C02 | C01 | H10 | 120.0° | 119.9° |
| C07 | C13 | C12 | 118.4° | 119.2° |
| C13 | C07 | N08 | 121.6° | 120.7° |
| C07 | C13 | H1 | 120.8° | 120.4° |
| C13 | C12 | C10 | 118.4° | 118.4° |
| C12 | C13 | H1 | 120.8° | 120.4° |
| C13 | C12 | H16 | 120.8° | 120.8° |
| N26 | C27 | C28 | 131.4° | 133.1° |
| C27 | N26 | H25 | 126.2° | 125.8° |
| C27 | C28 | C01 | 120.0° | 120.0° |
| C27 | C28 | H9 | 120.0° | 120.0° |
| C07 | N08 | C09 | 121.6° | 121.8° |
| C12 | C10 | C09 | 120.4° | 119.2° |
| C12 | C10 | BR11 | 118.8° | 120.5° |
| C10 | C12 | H16 | 120.8° | 120.7° |
| C01 | C28 | H9 | 120.0° | 119.9° |
| C28 | C01 | H10 | 120.0° | 119.9° |
| N08 | C09 | C10 | 119.5° | 120.7° |
| N08 | C09 | H15 | 120.2° | 119.6° |
| C09 | C10 | BR11 | 120.8° | 120.4° |
| C10 | C09 | H15 | 120.2° | 119.7° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H3 | C21 | H5 | 109.4° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.4° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H6 | C22 | H8 | 109.5° | 109.4° |
| H7 | C22 | H8 | 109.4° | 109.4° |
| H12 | C06 | H13 | 109.5° | 109.4° |
| H12 | C06 | H14 | 109.4° | 109.5° |
| H13 | C06 | H14 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.5° |
| H18 | C19 | H20 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.4° |
| H21 | C23 | H22 | 109.5° | 109.5° |
| H21 | C23 | H23 | 109.5° | 109.5° |
| H22 | C23 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C22 | C23 | 117.8° | 120.0° |
| C21 | C20 | C22 | C18 | 119.6° | 120.0° |
| C21 | C20 | C23 | C18 | 118.7° | 120.0° |
| C21 | C20 | C18 | C19 | 66.7° | 63.7° |
| C21 | C20 | C18 | N17 | 167.3° | 176.3° |
| C20 | C21 | H3 | H4 | 120.0° | 120.0° |
| C20 | C21 | H3 | H5 | 120.0° | 120.0° |
| C20 | C21 | H4 | H5 | 120.0° | 119.9° |
| C21 | C20 | C22 | H6 | 180.0° | 180.0° |
| C21 | C20 | C22 | H7 | 60.0° | 59.9° |
| C21 | C20 | C22 | H8 | 60.0° | 60.0° |
| C21 | C20 | C18 | H17 | 49.4° | 56.4° |
| C21 | C20 | C23 | H21 | 180.0° | 71.9° |
| C21 | C20 | C23 | H22 | 60.0° | 48.1° |
| C21 | C20 | C23 | H23 | 60.0° | 168.1° |
| C22 | C20 | C23 | C18 | 123.7° | 120.0° |
| C22 | C20 | C18 | C19 | 52.7° | 176.3° |
| C22 | C20 | C18 | N17 | 73.3° | 56.3° |
| C22 | C20 | C21 | H3 | 180.0° | 60.0° |
| C22 | C20 | C21 | H4 | 60.0° | 60.0° |
| C22 | C20 | C21 | H5 | 60.0° | 179.9° |
| C20 | C22 | H6 | H7 | 120.0° | 120.1° |
| C20 | C22 | H6 | H8 | 120.0° | 120.0° |
| C20 | C22 | H7 | H8 | 120.0° | 120.0° |
| C22 | C20 | C18 | H17 | 168.7° | 63.6° |
| C22 | C20 | C23 | H21 | 62.3° | 168.1° |
| C22 | C20 | C23 | H22 | 57.7° | 71.8° |
| C22 | C20 | C23 | H23 | 177.7° | 48.2° |
| C23 | C20 | C18 | C19 | 174.8° | 56.3° |
| C23 | C20 | C18 | N17 | 48.8° | 63.7° |
| C23 | C20 | C21 | H3 | 61.5° | 180.0° |
| C23 | C20 | C21 | H4 | 58.5° | 59.9° |
| C23 | C20 | C21 | H5 | 178.5° | 60.0° |
| C23 | C20 | C22 | H6 | 62.3° | 60.1° |
| C23 | C20 | C22 | H7 | 177.8° | 60.0° |
| C23 | C20 | C22 | H8 | 57.8° | 180.0° |
| C23 | C20 | C18 | H17 | 69.2° | 176.4° |
| C20 | C23 | H21 | H22 | 120.0° | 120.1° |
| C20 | C23 | H21 | H23 | 120.0° | 119.9° |
| C20 | C23 | H22 | H23 | 120.0° | 120.0° |
| C20 | C18 | C19 | N17 | 126.6° | 120.0° |
| C20 | C18 | C19 | H17 | 115.7° | 120.0° |
| C20 | C18 | N17 | H17 | 117.3° | 119.9° |
| C20 | C18 | N17 | C24 | 101.1° | 68.9° |
| C20 | C18 | N17 | C16 | 79.4° | 111.0° |
| C18 | C20 | C21 | H3 | 58.3° | 60.0° |
| C18 | C20 | C21 | H4 | 178.3° | 179.9° |
| C18 | C20 | C21 | H5 | 61.7° | 60.0° |
| C18 | C20 | C22 | H6 | 60.4° | 59.9° |
| C18 | C20 | C22 | H7 | 59.6° | 180.0° |
| C18 | C20 | C22 | H8 | 179.6° | 60.0° |
| C20 | C18 | C19 | H18 | 180.0° | 180.0° |
| C20 | C18 | C19 | H19 | 60.0° | 60.0° |
| C20 | C18 | C19 | H20 | 60.0° | 60.0° |
| C18 | C20 | C23 | H21 | 61.3° | 48.1° |
| C18 | C20 | C23 | H22 | 178.7° | 168.1° |
| C18 | C20 | C23 | H23 | 58.7° | 71.9° |
| C19 | C18 | N17 | H17 | 117.3° | 120.0° |
| C19 | C18 | N17 | C24 | 133.5° | 51.2° |
| C19 | C18 | N17 | C16 | 46.0° | 128.9° |
| C18 | C19 | H18 | H19 | 120.0° | 120.0° |
| C18 | C19 | H18 | H20 | 120.0° | 120.0° |
| C18 | C19 | H19 | H20 | 120.0° | 119.9° |
| C18 | N17 | C24 | C16 | 179.5° | 179.9° |
| C18 | N17 | C24 | O25 | 0.4° | 0.1° |
| C18 | N17 | C16 | C15 | 0.3° | 0.0° |
| C18 | N17 | C24 | N26 | 179.9° | 180.0° |
| C18 | N17 | C16 | C27 | 179.8° | 180.0° |
| N17 | C18 | C19 | H18 | 53.4° | 60.0° |
| N17 | C18 | C19 | H19 | 173.4° | 180.0° |
| N17 | C18 | C19 | H20 | 66.6° | 60.1° |
| N17 | C24 | O25 | N26 | 179.7° | 179.9° |
| C24 | N17 | C16 | C15 | 179.8° | 180.0° |
| C24 | N17 | C16 | C27 | 0.2° | 0.0° |
| N17 | C24 | N26 | C27 | 0.3° | 0.1° |
| C24 | N17 | C18 | H17 | 16.2° | 171.2° |
| N17 | C24 | N26 | H25 | 179.7° | 180.0° |
| C16 | N17 | C24 | O25 | 179.9° | 180.0° |
| N17 | C16 | C15 | C27 | 179.9° | 180.0° |
| N17 | C16 | C15 | C02 | 179.8° | 180.0° |
| C16 | N17 | C24 | N26 | 0.3° | 0.1° |
| N17 | C16 | C27 | N26 | 0.1° | 0.0° |
| N17 | C16 | C27 | C28 | 179.9° | 180.0° |
| N17 | C16 | C15 | H2 | 0.2° | 0.3° |
| C16 | N17 | C18 | H17 | 163.3° | 8.9° |
| O25 | C24 | N26 | C27 | 179.9° | 180.0° |
| O25 | C24 | N26 | H25 | 0.1° | 0.1° |
| C16 | C15 | C02 | H2 | 180.0° | 179.7° |
| C16 | C15 | C02 | C03 | 178.9° | 180.0° |
| C16 | C15 | C02 | C01 | 0.9° | 0.0° |
| C15 | C16 | C27 | N26 | 180.0° | 180.0° |
| C15 | C16 | C27 | C28 | 0.1° | 0.0° |
| C02 | C15 | C16 | C27 | 0.3° | 0.0° |
| C15 | C02 | C03 | O14 | 41.2° | 0.1° |
| C15 | C02 | C03 | N04 | 137.5° | 179.9° |
| C15 | C02 | C03 | C01 | 178.0° | 180.0° |
| C15 | C02 | C01 | C28 | 1.1° | 0.0° |
| C15 | C02 | C01 | H10 | 178.9° | 179.9° |
| C06 | C05 | N04 | C07 | 121.8° | 120.0° |
| C06 | C05 | N04 | H11 | 117.2° | 120.1° |
| C06 | C05 | C07 | H11 | 117.1° | 120.0° |
| C06 | C05 | N04 | C03 | 165.4° | 85.0° |
| C06 | C05 | C07 | C13 | 97.0° | 85.0° |
| C06 | C05 | C07 | N08 | 82.2° | 94.2° |
| C05 | C06 | H12 | H13 | 120.0° | 120.0° |
| C05 | C06 | H12 | H14 | 120.0° | 120.0° |
| C05 | C06 | H13 | H14 | 120.0° | 120.1° |
| C06 | C05 | N04 | H24 | 14.6° | 95.0° |
| C24 | N26 | C27 | C16 | 0.1° | 0.0° |
| C24 | N26 | C27 | H25 | 180.0° | 180.0° |
| C24 | N26 | C27 | C28 | 179.9° | 180.0° |
| C16 | C27 | N26 | C28 | 179.9° | 180.0° |
| C16 | C27 | C28 | C01 | 0.1° | 0.0° |
| C27 | C16 | C15 | H2 | 179.7° | 179.7° |
| C16 | C27 | C28 | H9 | 179.9° | 180.0° |
| C16 | C27 | N26 | H25 | 179.8° | 180.0° |
| O14 | C03 | N04 | C05 | 0.5° | 0.1° |
| O14 | C03 | N04 | C02 | 178.6° | 179.9° |
| O14 | C03 | C02 | C01 | 140.9° | 180.0° |
| O14 | C03 | N04 | H24 | 179.5° | 179.9° |
| N04 | C05 | C07 | H11 | 121.4° | 120.0° |
| C05 | N04 | C03 | H24 | 180.0° | 179.9° |
| C05 | N04 | C03 | C02 | 178.1° | 180.0° |
| N04 | C05 | C07 | C13 | 141.5° | 155.0° |
| N04 | C05 | C07 | N08 | 39.3° | 25.8° |
| N04 | C05 | C06 | H12 | 180.0° | 60.0° |
| N04 | C05 | C06 | H13 | 60.0° | 59.9° |
| N04 | C05 | C06 | H14 | 60.0° | 180.0° |
| C07 | C05 | N04 | C03 | 72.8° | 155.1° |
| C05 | C07 | C13 | N08 | 179.2° | 179.2° |
| C05 | C07 | C13 | C12 | 179.6° | 180.0° |
| C05 | C07 | N08 | C09 | 179.7° | 179.7° |
| C05 | C07 | C13 | H1 | 0.4° | 0.8° |
| C07 | C05 | C06 | H12 | 54.8° | 179.9° |
| C07 | C05 | C06 | H13 | 174.8° | 60.0° |
| C07 | C05 | C06 | H14 | 65.2° | 60.0° |
| C07 | C05 | N04 | H24 | 107.2° | 25.0° |
| N04 | C03 | C02 | C01 | 40.5° | 0.1° |
| C03 | N04 | C05 | H11 | 48.1° | 35.1° |
| C03 | C02 | C01 | C28 | 179.0° | 180.0° |
| C03 | C02 | C15 | H2 | 1.1° | 0.3° |
| C03 | C02 | C01 | H10 | 0.9° | 0.1° |
| C02 | C03 | N04 | H24 | 1.9° | 0.1° |
| C02 | C01 | C28 | C27 | 0.7° | 0.0° |
| C02 | C01 | C28 | H10 | 180.0° | 179.9° |
| C01 | C02 | C15 | H2 | 179.1° | 179.6° |
| C02 | C01 | C28 | H9 | 179.3° | 180.0° |
| C07 | C13 | C12 | H1 | 180.0° | 179.2° |
| C07 | C13 | C12 | C10 | 0.1° | 0.5° |
| C13 | C07 | N08 | C09 | 0.5° | 0.5° |
| C13 | C07 | C05 | H11 | 20.1° | 35.0° |
| C07 | C13 | C12 | H16 | 179.9° | 179.5° |
| C12 | C13 | C07 | N08 | 0.4° | 0.8° |
| C13 | C12 | C10 | H16 | 180.0° | 180.0° |
| C13 | C12 | C10 | C09 | 0.2° | 0.0° |
| C13 | C12 | C10 | BR11 | 179.9° | 179.7° |
| N26 | C27 | C28 | C01 | 179.8° | 180.0° |
| N26 | C27 | C28 | H9 | 0.2° | 0.0° |
| C27 | C28 | C01 | H9 | 180.0° | 180.0° |
| C27 | C28 | C01 | H10 | 179.3° | 179.9° |
| C28 | C27 | N26 | H25 | 0.1° | 0.0° |
| C07 | N08 | C09 | C10 | 0.3° | 0.0° |
| N08 | C07 | C13 | H1 | 179.6° | 180.0° |
| N08 | C07 | C05 | H11 | 160.7° | 145.8° |
| C07 | N08 | C09 | H15 | 179.8° | 180.0° |
| C12 | C10 | C09 | N08 | 0.1° | 0.3° |
| C12 | C10 | C09 | BR11 | 179.9° | 179.7° |
| C10 | C12 | C13 | H1 | 179.9° | 179.7° |
| C12 | C10 | C09 | H15 | 179.9° | 179.7° |
| N08 | C09 | C10 | H15 | 180.0° | 179.9° |
| N08 | C09 | C10 | BR11 | 180.0° | 180.0° |
| C09 | C10 | C12 | H16 | 179.8° | 180.0° |
| BR11 | C10 | C09 | H15 | 0.0° | 0.1° |
| BR11 | C10 | C12 | H16 | 0.1° | 0.3° |
| H1 | C13 | C12 | H16 | 0.1° | 0.3° |
| H3 | C21 | H4 | H5 | 120.0° | 120.0° |
| H6 | C22 | H7 | H8 | 120.0° | 119.9° |
| H9 | C28 | C01 | H10 | 0.8° | 0.1° |
| H11 | C05 | C06 | H12 | 62.3° | 60.1° |
| H11 | C05 | C06 | H13 | 57.7° | 180.0° |
| H11 | C05 | C06 | H14 | 177.7° | 59.9° |
| H11 | C05 | N04 | H24 | 131.9° | 145.0° |
| H12 | C06 | H13 | H14 | 120.0° | 120.0° |
| H17 | C18 | C19 | H18 | 64.3° | 60.0° |
| H17 | C18 | C19 | H19 | 55.7° | 60.0° |
| H17 | C18 | C19 | H20 | 175.8° | 180.0° |
| H18 | C19 | H19 | H20 | 120.0° | 120.0° |
| H21 | C23 | H22 | H23 | 120.0° | 120.0° |
