NHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | N01 | sing | 1.39Å | 1.31Å | |
| N01 | C12 | sing | 1.39Å | 1.30Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N02 | C13 | doub | 1.33Å | 1.39Å | Aromatic |
| N02 | C12 | sing | 1.33Å | 1.37Å | Aromatic |
| C12 | N03 | doub | 1.32Å | 1.35Å | Aromatic |
| N03 | C15 | sing | 1.32Å | 1.37Å | Aromatic |
| C16 | N04 | sing | 1.39Å | 1.32Å | |
| N04 | C13 | sing | 1.39Å | 1.32Å | |
| N04 | HN04 | sing | 0.97Å | 1.00Å | |
| C06 | C05 | doub | 1.40Å | 1.43Å | Aromatic |
| C05 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| N05 | C22 | sing | 1.35Å | 1.47Å | |
| N05 | HN05 | sing | 0.97Å | 1.00Å | |
| N05 | HN0A | sing | 0.97Å | 1.00Å | |
| C11 | C06 | sing | 1.48Å | 1.37Å | |
| C06 | C07 | sing | 1.40Å | 1.42Å | Aromatic |
| N06 | C11 | sing | 1.35Å | 1.46Å | |
| N06 | HN06 | sing | 0.97Å | 1.00Å | |
| N06 | HN0B | sing | 0.97Å | 1.00Å | |
| C07 | C08 | doub | 1.38Å | 1.42Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | C09 | sing | 1.39Å | 1.44Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C10 | C09 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| O25 | C11 | doub | 1.22Å | 1.22Å | |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | doub | 1.39Å | 1.44Å | Aromatic |
| C21 | C16 | sing | 1.40Å | 1.46Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.40Å | 1.43Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.47Å | 1.38Å | |
| C22 | O23 | doub | 1.22Å | 1.21Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | N01 | C12 | 127.7° | 120.0° |
| C09 | N01 | HN01 | 116.2° | 120.0° |
| N01 | C09 | C08 | 122.3° | 119.9° |
| N01 | C09 | C10 | 118.9° | 119.9° |
| C12 | N01 | HN01 | 116.2° | 120.0° |
| N01 | C12 | N02 | 120.0° | 119.1° |
| N01 | C12 | N03 | 115.6° | 119.2° |
| C13 | N02 | C12 | 117.0° | 120.6° |
| N02 | C13 | N04 | 120.8° | 120.5° |
| N02 | C13 | C14 | 122.5° | 119.1° |
| N02 | C12 | N03 | 124.4° | 121.7° |
| C12 | N03 | C15 | 116.5° | 120.9° |
| N03 | C15 | C14 | 124.4° | 119.3° |
| N03 | C15 | H15 | 117.8° | 120.3° |
| C16 | N04 | C13 | 127.3° | 120.0° |
| C16 | N04 | HN04 | 116.3° | 120.0° |
| N04 | C16 | C17 | 121.4° | 120.1° |
| N04 | C16 | C21 | 120.1° | 120.2° |
| C13 | N04 | HN04 | 116.4° | 119.9° |
| N04 | C13 | C14 | 116.7° | 120.4° |
| C06 | C05 | C10 | 120.7° | 119.9° |
| C06 | C05 | H05 | 119.7° | 120.1° |
| C05 | C06 | C11 | 120.9° | 120.0° |
| C05 | C06 | C07 | 119.3° | 119.9° |
| C10 | C05 | H05 | 119.6° | 120.0° |
| C05 | C10 | C09 | 120.2° | 120.1° |
| C05 | C10 | H10 | 119.9° | 120.0° |
| C22 | N05 | HN05 | 120.0° | 120.0° |
| C22 | N05 | HN0A | 120.0° | 120.0° |
| N05 | C22 | C21 | 119.8° | 120.0° |
| N05 | C22 | O23 | 119.3° | 120.0° |
| HN05 | N05 | HN0A | 120.0° | 120.0° |
| C11 | C06 | C07 | 119.9° | 120.1° |
| C06 | C11 | N06 | 119.7° | 120.0° |
| C06 | C11 | O25 | 121.2° | 120.0° |
| C06 | C07 | C08 | 119.9° | 119.9° |
| C06 | C07 | H07 | 120.1° | 120.1° |
| C11 | N06 | HN06 | 120.0° | 120.0° |
| C11 | N06 | HN0B | 120.0° | 120.0° |
| N06 | C11 | O25 | 119.1° | 120.1° |
| HN06 | N06 | HN0B | 120.0° | 120.0° |
| C08 | C07 | H07 | 120.0° | 120.0° |
| C07 | C08 | C09 | 121.1° | 120.0° |
| C07 | C08 | H08 | 119.5° | 120.0° |
| C09 | C08 | H08 | 119.5° | 120.0° |
| C08 | C09 | C10 | 118.8° | 120.2° |
| C09 | C10 | H10 | 119.9° | 120.0° |
| C13 | C14 | C15 | 115.2° | 118.5° |
| C13 | C14 | H14 | 122.4° | 120.8° |
| C15 | C14 | H14 | 122.4° | 120.7° |
| C14 | C15 | H15 | 117.8° | 120.4° |
| C17 | C16 | C21 | 118.5° | 119.7° |
| C16 | C17 | C18 | 121.1° | 120.0° |
| C16 | C17 | H17 | 119.4° | 120.0° |
| C16 | C21 | C20 | 119.3° | 119.6° |
| C16 | C21 | C22 | 121.7° | 120.2° |
| C18 | C17 | H17 | 119.5° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.5° |
| C17 | C18 | H18 | 119.9° | 119.8° |
| C19 | C18 | H18 | 120.0° | 119.8° |
| C18 | C19 | C20 | 120.2° | 120.3° |
| C18 | C19 | H19 | 119.9° | 119.9° |
| C20 | C19 | H19 | 119.9° | 119.8° |
| C19 | C20 | C21 | 120.8° | 119.9° |
| C19 | C20 | H20 | 119.6° | 120.0° |
| C21 | C20 | H20 | 119.6° | 120.1° |
| C20 | C21 | C22 | 119.0° | 120.2° |
| C21 | C22 | O23 | 120.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | N01 | C12 | HN01 | 180.0° | 179.7° |
| C09 | N01 | C12 | N02 | 26.9° | 175.3° |
| C09 | N01 | C12 | N03 | 153.6° | 4.7° |
| N01 | C09 | C10 | C05 | 179.2° | 179.9° |
| N01 | C09 | C08 | C07 | 179.3° | 180.0° |
| N01 | C09 | C08 | C10 | 179.0° | 180.0° |
| N01 | C09 | C08 | H08 | 0.7° | 0.0° |
| N01 | C09 | C10 | H10 | 0.8° | 0.3° |
| N01 | C12 | N02 | C13 | 179.6° | 180.0° |
| N01 | C12 | N02 | N03 | 179.5° | 179.9° |
| N01 | C12 | N03 | C15 | 179.5° | 180.0° |
| C12 | N01 | C09 | C08 | 52.0° | 146.2° |
| C12 | N01 | C09 | C10 | 129.0° | 33.8° |
| HN01 | N01 | C12 | N02 | 153.2° | 4.4° |
| HN01 | N01 | C12 | N03 | 26.4° | 175.5° |
| HN01 | N01 | C09 | C08 | 128.0° | 34.0° |
| HN01 | N01 | C09 | C10 | 51.0° | 146.0° |
| C13 | N02 | C12 | N03 | 0.1° | 0.1° |
| N02 | C13 | N04 | C16 | 22.2° | 174.6° |
| N02 | C13 | N04 | C14 | 179.5° | 179.9° |
| N02 | C13 | N04 | HN04 | 157.8° | 5.3° |
| N02 | C13 | C14 | C15 | 0.1° | 0.0° |
| N02 | C13 | C14 | H14 | 179.9° | 180.0° |
| N02 | C12 | N03 | C15 | 0.0° | 0.1° |
| C12 | N02 | C13 | N04 | 179.3° | 180.0° |
| C12 | N02 | C13 | C14 | 0.1° | 0.0° |
| C12 | N03 | C15 | C14 | 0.0° | 0.0° |
| C12 | N03 | C15 | H15 | 180.0° | 180.0° |
| N03 | C15 | C14 | C13 | 0.0° | 0.0° |
| N03 | C15 | C14 | H15 | 180.0° | 180.0° |
| N03 | C15 | C14 | H14 | 180.0° | 180.0° |
| C16 | N04 | C13 | HN04 | 180.0° | 179.8° |
| C16 | N04 | C13 | C14 | 158.3° | 5.5° |
| N04 | C16 | C17 | C21 | 179.5° | 179.7° |
| N04 | C16 | C17 | C18 | 179.8° | 180.0° |
| N04 | C16 | C17 | H17 | 0.2° | 0.0° |
| N04 | C16 | C21 | C20 | 179.7° | 179.7° |
| N04 | C16 | C21 | C22 | 0.1° | 0.2° |
| N04 | C13 | C14 | C15 | 179.4° | 179.9° |
| N04 | C13 | C14 | H14 | 0.6° | 0.0° |
| C13 | N04 | C16 | C17 | 55.5° | 101.7° |
| C13 | N04 | C16 | C21 | 125.0° | 78.0° |
| HN04 | N04 | C13 | C14 | 21.7° | 174.7° |
| HN04 | N04 | C16 | C17 | 124.5° | 78.5° |
| HN04 | N04 | C16 | C21 | 55.0° | 101.8° |
| C06 | C05 | C10 | H05 | 180.0° | 179.6° |
| C05 | C06 | C11 | C07 | 179.9° | 180.0° |
| C05 | C06 | C11 | N06 | 134.1° | 180.0° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C05 | C06 | C07 | H07 | 179.9° | 180.0° |
| C06 | C05 | C10 | C09 | 0.1° | 0.1° |
| C06 | C05 | C10 | H10 | 179.9° | 179.7° |
| C05 | C06 | C11 | O25 | 46.0° | 0.0° |
| C10 | C05 | C06 | C11 | 180.0° | 180.0° |
| C10 | C05 | C06 | C07 | 0.1° | 0.0° |
| C05 | C10 | C09 | C08 | 0.2° | 0.1° |
| C05 | C10 | C09 | H10 | 180.0° | 179.8° |
| H05 | C05 | C06 | C11 | 0.0° | 0.3° |
| H05 | C05 | C06 | C07 | 179.9° | 179.7° |
| H05 | C05 | C10 | C09 | 179.9° | 179.7° |
| H05 | C05 | C10 | H10 | 0.0° | 0.1° |
| C22 | N05 | HN05 | HN0A | 180.0° | 179.9° |
| N05 | C22 | C21 | C16 | 114.3° | 175.7° |
| N05 | C22 | C21 | C20 | 65.5° | 4.8° |
| N05 | C22 | C21 | O23 | 179.3° | 180.0° |
| HN05 | N05 | C22 | C21 | 179.3° | 0.0° |
| HN05 | N05 | C22 | O23 | 0.0° | 180.0° |
| HN0A | N05 | C22 | C21 | 0.7° | 180.0° |
| HN0A | N05 | C22 | O23 | 180.0° | 0.1° |
| C06 | C11 | N06 | O25 | 179.9° | 179.9° |
| C06 | C11 | N06 | HN06 | 179.9° | 0.1° |
| C06 | C11 | N06 | HN0B | 0.0° | 180.0° |
| C11 | C06 | C07 | C08 | 180.0° | 180.0° |
| C11 | C06 | C07 | H07 | 0.0° | 0.0° |
| C07 | C06 | C11 | N06 | 45.8° | 0.0° |
| C06 | C07 | C08 | H07 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.2° | 0.0° |
| C06 | C07 | C08 | H08 | 179.8° | 180.0° |
| C07 | C06 | C11 | O25 | 134.2° | 180.0° |
| C11 | N06 | HN06 | HN0B | 180.0° | 179.9° |
| HN06 | N06 | C11 | O25 | 0.0° | 180.0° |
| HN0B | N06 | C11 | O25 | 180.0° | 0.1° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.2° | 0.1° |
| H07 | C07 | C08 | C09 | 179.8° | 180.0° |
| H07 | C07 | C08 | H08 | 0.2° | 0.0° |
| C08 | C09 | C10 | H10 | 179.9° | 179.7° |
| H08 | C08 | C09 | C10 | 179.7° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C16 | C17 | C18 | H18 | 179.8° | 179.9° |
| C17 | C16 | C21 | C20 | 0.2° | 0.5° |
| C17 | C16 | C21 | C22 | 179.6° | 179.9° |
| C21 | C16 | C17 | C18 | 0.3° | 0.3° |
| C21 | C16 | C17 | H17 | 179.7° | 179.8° |
| C16 | C21 | C20 | C19 | 0.1° | 0.5° |
| C16 | C21 | C20 | C22 | 179.8° | 179.5° |
| C16 | C21 | C20 | H20 | 179.9° | 179.8° |
| C16 | C21 | C22 | O23 | 66.5° | 4.3° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| H17 | C17 | C18 | C19 | 179.8° | 180.0° |
| H17 | C17 | C18 | H18 | 0.2° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.3° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| H18 | C18 | C19 | C20 | 180.0° | 179.9° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 179.8° | 180.0° |
| H19 | C19 | C20 | C21 | 179.8° | 179.7° |
| H19 | C19 | C20 | H20 | 0.2° | 0.1° |
| C20 | C21 | C22 | O23 | 113.8° | 175.2° |
| H20 | C20 | C21 | C22 | 0.2° | 0.3° |
