X87
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C09 | sing | 1.39Å | 1.31Å | |
| N01 | C14 | sing | 1.47Å | 1.49Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N02 | C13 | sing | 1.35Å | 1.37Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| N02 | HN0A | sing | 0.97Å | 1.00Å | |
| N03 | C16 | doub | 1.32Å | 1.38Å | Aromatic |
| N03 | C17 | sing | 1.32Å | 1.38Å | Aromatic |
| N04 | C11 | sing | 1.39Å | 1.29Å | |
| N04 | C20 | sing | 1.47Å | 1.48Å | |
| N04 | HN04 | sing | 0.97Å | 1.00Å | |
| N05 | C22 | sing | 1.47Å | 1.44Å | |
| N05 | HN05 | sing | 1.01Å | 1.00Å | |
| N05 | HN0B | sing | 1.01Å | 1.00Å | |
| N06 | C12 | sing | 1.48Å | 1.29Å | |
| N06 | O24 | doub | 1.22Å | 1.32Å | |
| N06 | O25 | sing | 1.22Å | 1.32Å | |
| C07 | C08 | doub | 1.40Å | 1.43Å | Aromatic |
| C07 | C12 | sing | 1.37Å | 1.43Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | C09 | sing | 1.41Å | 1.44Å | Aromatic |
| C08 | C13 | sing | 1.47Å | 1.39Å | |
| C09 | C10 | doub | 1.39Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.44Å | Aromatic |
| C13 | O23 | doub | 1.22Å | 1.21Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | N01 | C14 | 124.2° | 120.0° |
| C09 | N01 | HN01 | 104.8° | 120.0° |
| N01 | C09 | C08 | 120.2° | 120.2° |
| N01 | C09 | C10 | 120.8° | 120.2° |
| C14 | N01 | HN01 | 104.8° | 120.0° |
| N01 | C14 | C15 | 111.3° | 109.5° |
| N01 | C14 | H14 | 108.8° | 109.5° |
| N01 | C14 | H14A | 108.9° | 109.5° |
| C13 | N02 | HN02 | 120.0° | 119.9° |
| C13 | N02 | HN0A | 120.0° | 120.0° |
| N02 | C13 | C08 | 120.3° | 120.0° |
| N02 | C13 | O23 | 118.6° | 120.0° |
| HN02 | N02 | HN0A | 120.0° | 120.1° |
| C16 | N03 | C17 | 117.7° | 121.7° |
| N03 | C16 | C15 | 123.2° | 120.8° |
| N03 | C16 | H16 | 118.4° | 119.6° |
| N03 | C17 | C18 | 123.2° | 120.7° |
| N03 | C17 | H17 | 118.4° | 119.7° |
| C11 | N04 | C20 | 122.3° | 120.0° |
| C11 | N04 | HN04 | 105.4° | 120.0° |
| N04 | C11 | C10 | 119.9° | 119.9° |
| N04 | C11 | C12 | 120.7° | 119.9° |
| C20 | N04 | HN04 | 105.4° | 120.0° |
| N04 | C20 | C21 | 109.6° | 109.5° |
| N04 | C20 | H20 | 109.4° | 109.5° |
| N04 | C20 | H20A | 109.4° | 109.5° |
| C22 | N05 | HN05 | 109.5° | 111.0° |
| C22 | N05 | HN0B | 109.5° | 111.0° |
| N05 | C22 | C21 | 109.8° | 109.4° |
| N05 | C22 | H22 | 109.4° | 109.5° |
| N05 | C22 | H22A | 109.4° | 109.5° |
| HN05 | N05 | HN0B | 109.5° | 111.0° |
| C12 | N06 | O24 | 121.1° | 120.0° |
| C12 | N06 | O25 | 120.3° | 120.0° |
| N06 | C12 | C07 | 119.4° | 119.8° |
| N06 | C12 | C11 | 121.4° | 119.8° |
| O24 | N06 | O25 | 118.6° | 120.0° |
| C08 | C07 | C12 | 121.5° | 120.1° |
| C08 | C07 | H07 | 119.3° | 120.0° |
| C07 | C08 | C09 | 119.1° | 119.8° |
| C07 | C08 | C13 | 119.0° | 120.1° |
| C12 | C07 | H07 | 119.3° | 119.9° |
| C07 | C12 | C11 | 119.2° | 120.4° |
| C09 | C08 | C13 | 121.8° | 120.1° |
| C08 | C09 | C10 | 119.0° | 119.6° |
| C08 | C13 | O23 | 121.1° | 120.0° |
| C09 | C10 | C11 | 121.8° | 119.9° |
| C09 | C10 | H10 | 119.1° | 120.0° |
| C11 | C10 | H10 | 119.1° | 120.1° |
| C10 | C11 | C12 | 119.4° | 120.2° |
| C15 | C14 | H14 | 108.9° | 109.5° |
| C15 | C14 | H14A | 108.9° | 109.5° |
| C14 | C15 | C16 | 120.5° | 120.5° |
| C14 | C15 | C19 | 121.7° | 120.4° |
| H14 | C14 | H14A | 110.1° | 109.5° |
| C16 | C15 | C19 | 117.8° | 119.1° |
| C15 | C16 | H16 | 118.4° | 119.6° |
| C15 | C19 | C18 | 120.3° | 118.4° |
| C15 | C19 | H19 | 119.9° | 120.8° |
| C18 | C17 | H17 | 118.4° | 119.6° |
| C17 | C18 | C19 | 117.9° | 119.2° |
| C17 | C18 | H18 | 121.1° | 120.5° |
| C19 | C18 | H18 | 121.0° | 120.4° |
| C18 | C19 | H19 | 119.9° | 120.8° |
| C21 | C20 | H20 | 109.4° | 109.4° |
| C21 | C20 | H20A | 109.5° | 109.5° |
| C20 | C21 | C22 | 109.4° | 109.5° |
| C20 | C21 | H21 | 109.5° | 109.4° |
| C20 | C21 | H21A | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| C22 | C21 | H21 | 109.5° | 109.5° |
| C22 | C21 | H21A | 109.5° | 109.5° |
| C21 | C22 | H22 | 109.4° | 109.4° |
| C21 | C22 | H22A | 109.4° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H22 | C22 | H22A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | N01 | C14 | HN01 | 120.0° | 179.8° |
| N01 | C09 | C08 | C07 | 179.8° | 180.0° |
| N01 | C09 | C08 | C10 | 180.0° | 180.0° |
| N01 | C09 | C08 | C13 | 0.3° | 0.0° |
| N01 | C09 | C10 | C11 | 179.9° | 179.9° |
| N01 | C09 | C10 | H10 | 0.2° | 0.0° |
| C09 | N01 | C14 | C15 | 84.1° | 180.0° |
| C09 | N01 | C14 | H14 | 155.9° | 60.0° |
| C09 | N01 | C14 | H14A | 35.9° | 60.0° |
| C14 | N01 | C09 | C08 | 172.6° | 173.4° |
| C14 | N01 | C09 | C10 | 7.4° | 6.6° |
| N01 | C14 | C15 | H14 | 120.0° | 120.0° |
| N01 | C14 | C15 | H14A | 120.0° | 120.0° |
| N01 | C14 | H14 | H14A | 119.2° | 120.0° |
| N01 | C14 | C15 | C16 | 132.5° | 90.0° |
| N01 | C14 | C15 | C19 | 47.3° | 90.0° |
| HN01 | N01 | C09 | C08 | 67.4° | 6.8° |
| HN01 | N01 | C09 | C10 | 112.6° | 173.2° |
| HN01 | N01 | C14 | C15 | 35.9° | 0.3° |
| HN01 | N01 | C14 | H14 | 84.1° | 120.2° |
| HN01 | N01 | C14 | H14A | 155.9° | 119.8° |
| C13 | N02 | HN02 | HN0A | 180.0° | 179.9° |
| N02 | C13 | C08 | C07 | 30.7° | 6.2° |
| N02 | C13 | C08 | C09 | 149.2° | 173.8° |
| N02 | C13 | C08 | O23 | 179.1° | 179.9° |
| HN02 | N02 | C13 | C08 | 179.1° | 0.1° |
| HN02 | N02 | C13 | O23 | 0.0° | 180.0° |
| HN0A | N02 | C13 | C08 | 0.9° | 180.0° |
| HN0A | N02 | C13 | O23 | 180.0° | 0.1° |
| N03 | C16 | C15 | C14 | 179.9° | 180.0° |
| N03 | C16 | C15 | H16 | 180.0° | 180.0° |
| N03 | C16 | C15 | C19 | 0.1° | 0.0° |
| C16 | N03 | C17 | C18 | 0.0° | 0.0° |
| C16 | N03 | C17 | H17 | 180.0° | 179.9° |
| C17 | N03 | C16 | C15 | 0.1° | 0.0° |
| C17 | N03 | C16 | H16 | 179.9° | 180.0° |
| N03 | C17 | C18 | H17 | 180.0° | 179.9° |
| N03 | C17 | C18 | C19 | 0.1° | 0.0° |
| N03 | C17 | C18 | H18 | 179.9° | 180.0° |
| C11 | N04 | C20 | HN04 | 120.0° | 179.9° |
| N04 | C11 | C12 | N06 | 0.1° | 0.0° |
| N04 | C11 | C12 | C07 | 179.9° | 180.0° |
| N04 | C11 | C10 | C09 | 179.8° | 180.0° |
| N04 | C11 | C10 | C12 | 179.9° | 180.0° |
| N04 | C11 | C10 | H10 | 0.2° | 0.1° |
| C11 | N04 | C20 | C21 | 147.5° | 179.9° |
| C11 | N04 | C20 | H20 | 27.5° | 60.0° |
| C11 | N04 | C20 | H20A | 92.5° | 60.1° |
| C20 | N04 | C11 | C10 | 39.5° | 5.8° |
| C20 | N04 | C11 | C12 | 140.6° | 174.2° |
| N04 | C20 | C21 | H20 | 120.0° | 120.0° |
| N04 | C20 | C21 | H20A | 120.0° | 120.0° |
| N04 | C20 | H20 | H20A | 119.9° | 120.0° |
| N04 | C20 | C21 | C22 | 97.0° | 180.0° |
| N04 | C20 | C21 | H21 | 23.0° | 60.0° |
| N04 | C20 | C21 | H21A | 143.0° | 60.0° |
| HN04 | N04 | C11 | C10 | 159.6° | 174.1° |
| HN04 | N04 | C11 | C12 | 20.5° | 5.9° |
| HN04 | N04 | C20 | C21 | 92.5° | 0.0° |
| HN04 | N04 | C20 | H20 | 147.5° | 120.0° |
| HN04 | N04 | C20 | H20A | 27.5° | 120.0° |
| C22 | N05 | HN05 | HN0B | 120.0° | 123.9° |
| N05 | C22 | C21 | C20 | 170.3° | 180.0° |
| N05 | C22 | C21 | H22 | 120.0° | 120.0° |
| N05 | C22 | C21 | H22A | 120.0° | 120.0° |
| N05 | C22 | C21 | H21 | 50.3° | 60.0° |
| N05 | C22 | C21 | H21A | 69.7° | 60.0° |
| N05 | C22 | H22 | H22A | 119.9° | 120.1° |
| HN05 | N05 | C22 | C21 | 180.0° | 56.1° |
| HN05 | N05 | C22 | H22 | 60.0° | 176.0° |
| HN05 | N05 | C22 | H22A | 60.0° | 63.9° |
| HN0B | N05 | C22 | C21 | 60.0° | 180.0° |
| HN0B | N05 | C22 | H22 | 60.0° | 60.1° |
| HN0B | N05 | C22 | H22A | 180.0° | 60.0° |
| C12 | N06 | O24 | O25 | 179.6° | 179.9° |
| N06 | C12 | C07 | C08 | 180.0° | 180.0° |
| N06 | C12 | C07 | C11 | 180.0° | 180.0° |
| N06 | C12 | C07 | H07 | 0.0° | 0.3° |
| N06 | C12 | C11 | C10 | 180.0° | 179.9° |
| O24 | N06 | C12 | C07 | 149.6° | 37.5° |
| O24 | N06 | C12 | C11 | 30.4° | 142.5° |
| O25 | N06 | C12 | C07 | 30.0° | 142.6° |
| O25 | N06 | C12 | C11 | 150.0° | 37.4° |
| C08 | C07 | C12 | H07 | 180.0° | 179.7° |
| C07 | C08 | C09 | C13 | 179.9° | 180.0° |
| C07 | C08 | C09 | C10 | 0.2° | 0.0° |
| C08 | C07 | C12 | C11 | 0.0° | 0.0° |
| C07 | C08 | C13 | O23 | 150.2° | 173.9° |
| C12 | C07 | C08 | C09 | 0.1° | 0.0° |
| C12 | C07 | C08 | C13 | 179.8° | 180.0° |
| C07 | C12 | C11 | C10 | 0.0° | 0.0° |
| H07 | C07 | C08 | C09 | 179.9° | 179.7° |
| H07 | C07 | C08 | C13 | 0.2° | 0.3° |
| H07 | C07 | C12 | C11 | 180.0° | 179.7° |
| C08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C08 | C09 | C10 | H10 | 179.8° | 179.9° |
| C09 | C08 | C13 | O23 | 29.9° | 6.1° |
| C13 | C08 | C09 | C10 | 179.7° | 180.0° |
| C09 | C10 | C11 | H10 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.1° | 0.0° |
| H10 | C10 | C11 | C12 | 179.9° | 179.9° |
| C15 | C14 | H14 | H14A | 119.3° | 120.0° |
| C14 | C15 | C16 | C19 | 179.8° | 180.0° |
| C14 | C15 | C16 | H16 | 0.1° | 0.0° |
| C14 | C15 | C19 | C18 | 179.8° | 180.0° |
| C14 | C15 | C19 | H19 | 0.2° | 0.0° |
| H14 | C14 | C15 | C16 | 107.5° | 30.0° |
| H14 | C14 | C15 | C19 | 72.7° | 150.0° |
| H14A | C14 | C15 | C16 | 12.5° | 150.0° |
| H14A | C14 | C15 | C19 | 167.3° | 30.0° |
| C16 | C15 | C19 | C18 | 0.0° | 0.0° |
| C16 | C15 | C19 | H19 | 180.0° | 179.9° |
| C19 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C19 | C18 | C17 | 0.1° | 0.0° |
| C15 | C19 | C18 | H19 | 180.0° | 179.9° |
| C15 | C19 | C18 | H18 | 179.9° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 179.9° | 179.9° |
| H17 | C17 | C18 | C19 | 179.9° | 179.9° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| C21 | C20 | H20 | H20A | 120.0° | 120.0° |
| C20 | C21 | C22 | H21 | 120.0° | 119.9° |
| C20 | C21 | C22 | H21A | 120.0° | 120.0° |
| C20 | C21 | H21 | H21A | 120.1° | 120.0° |
| C20 | C21 | C22 | H22 | 50.3° | 60.0° |
| C20 | C21 | C22 | H22A | 69.7° | 60.0° |
| H20 | C20 | C21 | C22 | 143.0° | 60.0° |
| H20 | C20 | C21 | H21 | 97.0° | 180.0° |
| H20 | C20 | C21 | H21A | 23.1° | 60.0° |
| H20A | C20 | C21 | C22 | 23.0° | 60.0° |
| H20A | C20 | C21 | H21 | 143.0° | 60.0° |
| H20A | C20 | C21 | H21A | 97.0° | NaN° |
| C22 | C21 | H21 | H21A | 120.0° | 120.0° |
| C21 | C22 | H22 | H22A | 119.9° | 120.0° |
| H21 | C21 | C22 | H22 | 69.7° | 60.0° |
| H21 | C21 | C22 | H22A | 170.3° | 180.0° |
| H21A | C21 | C22 | H22 | 170.3° | 180.0° |
| H21A | C21 | C22 | H22A | 50.3° | 60.0° |
