NHI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C01 | doub | 1.21Å | 1.43Å | |
| O02 | C01 | sing | 1.35Å | 1.22Å | |
| C01 | C19 | sing | 1.47Å | 1.55Å | |
| C09 | N01 | sing | 1.39Å | 1.32Å | |
| N01 | C12 | sing | 1.39Å | 1.32Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N02 | C13 | doub | 1.33Å | 1.38Å | Aromatic |
| N02 | C12 | sing | 1.32Å | 1.37Å | Aromatic |
| O02 | HO02 | sing | 0.97Å | 0.95Å | |
| C12 | N03 | doub | 1.32Å | 1.37Å | Aromatic |
| N03 | C15 | sing | 1.33Å | 1.37Å | Aromatic |
| C16 | N04 | sing | 1.39Å | 1.31Å | |
| N04 | C13 | sing | 1.39Å | 1.31Å | |
| N04 | HN04 | sing | 0.97Å | 1.00Å | |
| C06 | C05 | doub | 1.40Å | 1.42Å | Aromatic |
| C05 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C11 | C06 | sing | 1.47Å | 1.38Å | |
| C06 | C07 | sing | 1.40Å | 1.44Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.42Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | C09 | sing | 1.39Å | 1.42Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C10 | C09 | doub | 1.39Å | 1.44Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| O25 | C11 | doub | 1.21Å | 1.21Å | |
| O26 | C11 | sing | 1.35Å | 1.33Å | |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.40Å | 1.43Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C01 | O02 | 120.2° | 120.0° |
| O01 | C01 | C19 | 118.9° | 120.0° |
| O02 | C01 | C19 | 120.9° | 120.0° |
| C01 | O02 | HO02 | 109.5° | 117.1° |
| C01 | C19 | C18 | 118.2° | 120.1° |
| C01 | C19 | C20 | 122.1° | 120.1° |
| C09 | N01 | C12 | 129.6° | 120.0° |
| C09 | N01 | HN01 | 115.2° | 120.0° |
| N01 | C09 | C08 | 118.6° | 119.9° |
| N01 | C09 | C10 | 123.3° | 119.9° |
| C12 | N01 | HN01 | 115.2° | 120.0° |
| N01 | C12 | N02 | 120.8° | 119.2° |
| N01 | C12 | N03 | 115.6° | 119.1° |
| C13 | N02 | C12 | 117.6° | 120.6° |
| N02 | C13 | N04 | 120.1° | 120.4° |
| N02 | C13 | C14 | 122.6° | 119.0° |
| N02 | C12 | N03 | 123.6° | 121.7° |
| C12 | N03 | C15 | 116.9° | 120.9° |
| N03 | C15 | C14 | 123.8° | 119.3° |
| N03 | C15 | H15 | 118.1° | 120.3° |
| C16 | N04 | C13 | 124.8° | 120.1° |
| C16 | N04 | HN04 | 117.6° | 120.0° |
| N04 | C16 | C21 | 121.1° | 119.9° |
| N04 | C16 | C17 | 120.1° | 119.9° |
| C13 | N04 | HN04 | 117.6° | 120.0° |
| N04 | C13 | C14 | 117.2° | 120.5° |
| C06 | C05 | C10 | 119.9° | 120.0° |
| C06 | C05 | H05 | 120.0° | 120.0° |
| C05 | C06 | C11 | 120.2° | 120.1° |
| C05 | C06 | C07 | 119.2° | 119.8° |
| C10 | C05 | H05 | 120.0° | 120.0° |
| C05 | C10 | C09 | 121.6° | 120.1° |
| C05 | C10 | H10 | 119.2° | 120.0° |
| C11 | C06 | C07 | 120.6° | 120.1° |
| C06 | C11 | O25 | 121.3° | 120.0° |
| C06 | C11 | O26 | 120.1° | 120.0° |
| C06 | C07 | C08 | 120.4° | 119.9° |
| C06 | C07 | H07 | 119.8° | 120.0° |
| C08 | C07 | H07 | 119.8° | 120.1° |
| C07 | C08 | C09 | 120.8° | 120.1° |
| C07 | C08 | H08 | 119.6° | 119.9° |
| C09 | C08 | H08 | 119.6° | 120.0° |
| C08 | C09 | C10 | 118.1° | 120.2° |
| C09 | C10 | H10 | 119.2° | 120.0° |
| O25 | C11 | O26 | 118.6° | 120.0° |
| C11 | O26 | HO26 | 109.5° | 117.0° |
| C13 | C14 | C15 | 115.5° | 118.5° |
| C13 | C14 | H14 | 122.3° | 120.8° |
| C15 | C14 | H14 | 122.2° | 120.8° |
| C14 | C15 | H15 | 118.1° | 120.4° |
| C21 | C16 | C17 | 118.8° | 120.1° |
| C16 | C21 | C20 | 120.7° | 120.1° |
| C16 | C21 | H21 | 119.6° | 120.0° |
| C16 | C17 | C18 | 120.4° | 120.1° |
| C16 | C17 | H17 | 119.8° | 120.0° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| C17 | C18 | C19 | 120.0° | 119.9° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C19 | C18 | H18 | 120.0° | 120.1° |
| C18 | C19 | C20 | 119.7° | 119.9° |
| C19 | C20 | C21 | 120.4° | 119.9° |
| C19 | C20 | H20 | 119.8° | 120.0° |
| C21 | C20 | H20 | 119.8° | 120.1° |
| C20 | C21 | H21 | 119.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C01 | O02 | C19 | 179.1° | 179.7° |
| O01 | C01 | O02 | HO02 | 0.0° | 0.3° |
| O01 | C01 | C19 | C18 | 174.9° | 0.1° |
| O01 | C01 | C19 | C20 | 5.3° | 179.9° |
| O02 | C01 | C19 | C18 | 6.0° | 179.8° |
| O02 | C01 | C19 | C20 | 173.7° | 0.4° |
| C19 | C01 | O02 | HO02 | 179.1° | 180.0° |
| C01 | C19 | C18 | C17 | 179.5° | 180.0° |
| C01 | C19 | C18 | C20 | 179.8° | 179.9° |
| C01 | C19 | C18 | H18 | 0.5° | 0.1° |
| C01 | C19 | C20 | C21 | 179.6° | 179.8° |
| C01 | C19 | C20 | H20 | 0.4° | 0.1° |
| C09 | N01 | C12 | HN01 | 180.0° | 180.0° |
| C09 | N01 | C12 | N02 | 16.9° | 174.3° |
| C09 | N01 | C12 | N03 | 163.4° | 5.8° |
| N01 | C09 | C10 | C05 | 179.7° | 180.0° |
| N01 | C09 | C08 | C07 | 179.5° | 180.0° |
| N01 | C09 | C08 | C10 | 179.1° | 179.9° |
| N01 | C09 | C08 | H08 | 0.5° | 0.0° |
| N01 | C09 | C10 | H10 | 0.4° | 0.2° |
| N01 | C12 | N02 | C13 | 179.9° | 180.0° |
| N01 | C12 | N02 | N03 | 179.7° | 180.0° |
| N01 | C12 | N03 | C15 | 180.0° | 180.0° |
| C12 | N01 | C09 | C08 | 147.5° | 139.7° |
| C12 | N01 | C09 | C10 | 33.5° | 40.4° |
| HN01 | N01 | C12 | N02 | 163.0° | 5.7° |
| HN01 | N01 | C12 | N03 | 16.6° | 174.2° |
| HN01 | N01 | C09 | C08 | 32.6° | 40.3° |
| HN01 | N01 | C09 | C10 | 146.5° | 139.6° |
| C13 | N02 | C12 | N03 | 0.2° | 0.1° |
| N02 | C13 | N04 | C16 | 12.2° | 4.0° |
| N02 | C13 | N04 | C14 | 179.9° | 180.0° |
| N02 | C13 | N04 | HN04 | 167.8° | 176.0° |
| N02 | C13 | C14 | C15 | 0.3° | 0.0° |
| N02 | C13 | C14 | H14 | 179.7° | 180.0° |
| N02 | C12 | N03 | C15 | 0.3° | 0.1° |
| C12 | N02 | C13 | N04 | 180.0° | 180.0° |
| C12 | N02 | C13 | C14 | 0.1° | 0.0° |
| C12 | N03 | C15 | C14 | 0.2° | 0.1° |
| C12 | N03 | C15 | H15 | 179.8° | 180.0° |
| N03 | C15 | C14 | C13 | 0.1° | 0.0° |
| N03 | C15 | C14 | H15 | 180.0° | 179.9° |
| N03 | C15 | C14 | H14 | 179.9° | 180.0° |
| C16 | N04 | C13 | HN04 | 180.0° | 180.0° |
| C16 | N04 | C13 | C14 | 167.9° | 176.0° |
| N04 | C16 | C21 | C17 | 179.9° | 179.8° |
| N04 | C16 | C17 | C18 | 179.5° | 179.9° |
| N04 | C16 | C17 | H17 | 0.4° | 0.0° |
| N04 | C16 | C21 | C20 | 179.4° | 179.7° |
| N04 | C16 | C21 | H21 | 0.6° | 0.2° |
| N04 | C13 | C14 | C15 | 179.8° | 180.0° |
| N04 | C13 | C14 | H14 | 0.2° | 0.1° |
| C13 | N04 | C16 | C21 | 63.1° | 36.7° |
| C13 | N04 | C16 | C17 | 116.9° | 143.6° |
| HN04 | N04 | C13 | C14 | 12.1° | 4.0° |
| HN04 | N04 | C16 | C21 | 116.9° | 143.3° |
| HN04 | N04 | C16 | C17 | 63.1° | 36.5° |
| C06 | C05 | C10 | H05 | 180.0° | 179.7° |
| C05 | C06 | C11 | C07 | 179.7° | 180.0° |
| C05 | C06 | C07 | C08 | 0.4° | 0.0° |
| C05 | C06 | C07 | H07 | 179.6° | 180.0° |
| C06 | C05 | C10 | C09 | 0.3° | 0.0° |
| C06 | C05 | C10 | H10 | 179.7° | 179.8° |
| C05 | C06 | C11 | O25 | 28.4° | 0.0° |
| C05 | C06 | C11 | O26 | 150.7° | 180.0° |
| C10 | C05 | C06 | C11 | 179.5° | 180.0° |
| C10 | C05 | C06 | C07 | 0.2° | 0.0° |
| C05 | C10 | C09 | C08 | 0.6° | 0.1° |
| C05 | C10 | C09 | H10 | 180.0° | 179.8° |
| H05 | C05 | C06 | C11 | 0.5° | 0.3° |
| H05 | C05 | C06 | C07 | 179.8° | 179.7° |
| H05 | C05 | C10 | C09 | 179.7° | 179.7° |
| H05 | C05 | C10 | H10 | 0.3° | 0.1° |
| C11 | C06 | C07 | C08 | 179.3° | 180.0° |
| C11 | C06 | C07 | H07 | 0.7° | 0.0° |
| C06 | C11 | O25 | O26 | 179.0° | 180.0° |
| C06 | C11 | O26 | HO26 | 179.0° | 180.0° |
| C06 | C07 | C08 | H07 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C06 | C07 | C08 | H08 | 179.9° | 180.0° |
| C07 | C06 | C11 | O25 | 152.0° | 180.0° |
| C07 | C06 | C11 | O26 | 29.0° | 0.0° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.4° | 0.1° |
| H07 | C07 | C08 | C09 | 179.9° | 180.0° |
| H07 | C07 | C08 | H08 | 0.1° | 0.0° |
| C08 | C09 | C10 | H10 | 179.4° | 179.7° |
| H08 | C08 | C09 | C10 | 179.6° | 180.0° |
| O25 | C11 | O26 | HO26 | 0.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| C21 | C16 | C17 | C18 | 0.4° | 0.3° |
| C21 | C16 | C17 | H17 | 179.6° | 179.8° |
| C16 | C21 | C20 | C19 | 0.2° | 0.5° |
| C16 | C21 | C20 | H21 | 180.0° | 179.5° |
| C16 | C21 | C20 | H20 | 179.8° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.0° | 0.1° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C17 | C16 | C21 | C20 | 0.5° | 0.5° |
| C17 | C16 | C21 | H21 | 179.5° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.1° |
| H17 | C17 | C18 | C19 | 180.0° | 180.0° |
| H17 | C17 | C18 | H18 | 0.0° | 0.1° |
| C18 | C19 | C20 | C21 | 0.2° | 0.4° |
| C18 | C19 | C20 | H20 | 179.8° | 179.9° |
| H18 | C18 | C19 | C20 | 179.7° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | C20 | C21 | H21 | 179.8° | 179.9° |
| H20 | C20 | C21 | H21 | 0.2° | 0.2° |
