X0A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C12 | doub | 1.33Å | 1.35Å | Aromatic |
| N01 | C13 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | N02 | doub | 1.33Å | 1.34Å | Aromatic |
| N02 | C14 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | N03 | sing | 1.33Å | 1.36Å | Aromatic |
| N03 | C14 | doub | 1.33Å | 1.36Å | Aromatic |
| N04 | C13 | sing | 1.38Å | 1.26Å | |
| N04 | HN04 | sing | 0.97Å | 1.00Å | |
| N04 | HN0A | sing | 0.97Å | 1.00Å | |
| C14 | N05 | sing | 1.38Å | 1.31Å | |
| N05 | C15 | sing | 1.40Å | 1.30Å | |
| N05 | HN05 | sing | 0.97Å | 1.00Å | |
| C07 | C06 | doub | 1.39Å | 1.42Å | Aromatic |
| C06 | CL22 | sing | 1.74Å | 1.72Å | |
| C06 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.42Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | C09 | doub | 1.39Å | 1.43Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| O21 | C09 | sing | 1.36Å | 1.36Å | |
| C09 | C10 | sing | 1.40Å | 1.45Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | C12 | sing | 1.48Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.39Å | 1.44Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N01 | C13 | 114.8° | 120.0° |
| N01 | C12 | N03 | 124.7° | 119.9° |
| N01 | C12 | C10 | 117.5° | 120.0° |
| N01 | C13 | N02 | 126.3° | 120.0° |
| N01 | C13 | N04 | 116.4° | 120.0° |
| C13 | N02 | C14 | 114.3° | 120.1° |
| N02 | C13 | N04 | 117.3° | 120.0° |
| N02 | C14 | N03 | 125.2° | 120.0° |
| N02 | C14 | N05 | 114.9° | 120.0° |
| C12 | N03 | C14 | 114.7° | 120.0° |
| N03 | C12 | C10 | 117.8° | 120.1° |
| N03 | C14 | N05 | 119.9° | 120.0° |
| C13 | N04 | HN04 | 109.5° | 120.0° |
| C13 | N04 | HN0A | 109.5° | 120.0° |
| HN04 | N04 | HN0A | 109.5° | 120.0° |
| C14 | N05 | C15 | 128.0° | 120.0° |
| C14 | N05 | HN05 | 116.0° | 120.0° |
| C15 | N05 | HN05 | 116.0° | 120.0° |
| N05 | C15 | C16 | 122.6° | 120.1° |
| N05 | C15 | C20 | 118.4° | 120.1° |
| C07 | C06 | CL22 | 119.7° | 119.9° |
| C07 | C06 | C11 | 120.4° | 120.2° |
| C06 | C07 | C08 | 120.1° | 120.3° |
| C06 | C07 | H07 | 119.9° | 119.8° |
| CL22 | C06 | C11 | 119.9° | 119.9° |
| C06 | C11 | C10 | 120.6° | 119.9° |
| C06 | C11 | H11 | 119.7° | 120.0° |
| C08 | C07 | H07 | 120.0° | 119.8° |
| C07 | C08 | C09 | 120.3° | 120.1° |
| C07 | C08 | H08 | 119.8° | 119.9° |
| C09 | C08 | H08 | 119.8° | 120.0° |
| C08 | C09 | O21 | 118.9° | 120.1° |
| C08 | C09 | C10 | 119.9° | 119.7° |
| O21 | C09 | C10 | 121.2° | 120.1° |
| C09 | O21 | HO21 | 109.5° | 114.0° |
| C09 | C10 | C11 | 118.6° | 119.7° |
| C09 | C10 | C12 | 121.7° | 120.2° |
| C11 | C10 | C12 | 119.6° | 120.1° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C16 | C15 | C20 | 119.0° | 119.9° |
| C15 | C16 | C17 | 120.3° | 119.9° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C15 | C20 | C19 | 120.5° | 119.9° |
| C15 | C20 | H20 | 119.7° | 120.0° |
| C17 | C16 | H16 | 119.8° | 120.1° |
| C16 | C17 | C18 | 119.9° | 120.1° |
| C16 | C17 | H17 | 120.0° | 119.9° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.1° |
| C17 | C18 | H18 | 120.0° | 119.9° |
| C19 | C18 | H18 | 120.0° | 119.9° |
| C18 | C19 | C20 | 120.2° | 120.1° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C20 | C19 | H19 | 119.9° | 119.9° |
| C19 | C20 | H20 | 119.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N01 | C13 | N02 | 0.1° | 0.0° |
| N01 | C12 | N03 | C10 | 179.0° | 180.0° |
| N01 | C12 | N03 | C14 | 0.1° | 0.0° |
| C12 | N01 | C13 | N04 | 179.9° | 180.0° |
| N01 | C12 | C10 | C09 | 4.3° | 0.0° |
| N01 | C12 | C10 | C11 | 175.0° | 179.7° |
| N01 | C13 | N02 | N04 | 179.8° | 180.0° |
| N01 | C13 | N02 | C14 | 0.1° | 0.1° |
| C13 | N01 | C12 | N03 | 0.2° | 0.0° |
| N01 | C13 | N04 | HN04 | 0.0° | 0.0° |
| N01 | C13 | N04 | HN0A | 120.0° | 180.0° |
| C13 | N01 | C12 | C10 | 179.2° | 180.0° |
| C13 | N02 | C14 | N03 | 0.0° | 0.0° |
| N02 | C13 | N04 | HN04 | 179.8° | 180.0° |
| N02 | C13 | N04 | HN0A | 59.8° | 0.0° |
| C13 | N02 | C14 | N05 | 179.7° | 180.0° |
| N02 | C14 | N03 | C12 | 0.1° | NaN° |
| N02 | C14 | N03 | N05 | 179.7° | 180.0° |
| C14 | N02 | C13 | N04 | 179.8° | 179.9° |
| N02 | C14 | N05 | C15 | 173.7° | 5.5° |
| N02 | C14 | N05 | HN05 | 6.3° | 174.5° |
| C12 | N03 | C14 | N05 | 179.6° | 180.0° |
| N03 | C12 | C10 | C09 | 176.6° | 180.0° |
| N03 | C12 | C10 | C11 | 4.1° | 0.3° |
| N03 | C14 | N05 | C15 | 6.6° | 174.5° |
| N03 | C14 | N05 | HN05 | 173.4° | 5.5° |
| C14 | N03 | C12 | C10 | 179.2° | 180.0° |
| C13 | N04 | HN04 | HN0A | 120.0° | 180.0° |
| C14 | N05 | C15 | HN05 | 180.0° | 179.9° |
| C14 | N05 | C15 | C16 | 45.7° | 33.5° |
| C14 | N05 | C15 | C20 | 135.1° | 146.8° |
| N05 | C15 | C16 | C20 | 179.2° | 179.7° |
| N05 | C15 | C16 | C17 | 179.4° | 180.0° |
| N05 | C15 | C16 | H16 | 0.6° | 0.1° |
| N05 | C15 | C20 | C19 | 179.3° | 179.8° |
| N05 | C15 | C20 | H20 | 0.7° | 0.0° |
| HN05 | N05 | C15 | C16 | 134.3° | 146.5° |
| HN05 | N05 | C15 | C20 | 44.9° | 33.1° |
| C07 | C06 | CL22 | C11 | 179.9° | 179.8° |
| C06 | C07 | C08 | H07 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.0° | 0.0° |
| C06 | C07 | C08 | H08 | 180.0° | 180.0° |
| C07 | C06 | C11 | C10 | 0.1° | 0.5° |
| C07 | C06 | C11 | H11 | 179.9° | 179.7° |
| CL22 | C06 | C07 | C08 | 180.0° | 179.9° |
| CL22 | C06 | C07 | H07 | 0.0° | 0.0° |
| CL22 | C06 | C11 | C10 | 180.0° | 179.7° |
| CL22 | C06 | C11 | H11 | 0.0° | 0.1° |
| C11 | C06 | C07 | C08 | 0.1° | 0.3° |
| C11 | C06 | C07 | H07 | 179.9° | 179.7° |
| C06 | C11 | C10 | C09 | 0.0° | 0.5° |
| C06 | C11 | C10 | H11 | 180.0° | 179.7° |
| C06 | C11 | C10 | C12 | 179.3° | 179.7° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | O21 | 179.8° | 180.0° |
| C07 | C08 | C09 | C10 | 0.0° | 0.0° |
| H07 | C07 | C08 | C09 | 180.0° | 180.0° |
| H07 | C07 | C08 | H08 | 0.0° | 0.0° |
| C08 | C09 | O21 | C10 | 179.8° | 180.0° |
| C08 | C09 | C10 | C11 | 0.0° | 0.3° |
| C08 | C09 | C10 | C12 | 179.2° | 180.0° |
| C08 | C09 | O21 | HO21 | 180.0° | 90.0° |
| H08 | C08 | C09 | O21 | 0.2° | 0.0° |
| H08 | C08 | C09 | C10 | 180.0° | 180.0° |
| O21 | C09 | C10 | C11 | 179.8° | 179.7° |
| O21 | C09 | C10 | C12 | 0.5° | 0.0° |
| C09 | C10 | C11 | C12 | 179.3° | 179.7° |
| C09 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C09 | O21 | HO21 | 0.3° | 90.0° |
| C12 | C10 | C11 | H11 | 0.7° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H17 | 179.7° | 180.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.6° |
| C16 | C15 | C20 | H20 | 179.9° | 179.7° |
| C20 | C15 | C16 | C17 | 0.2° | 0.3° |
| C20 | C15 | C16 | H16 | 179.8° | 179.8° |
| C15 | C20 | C19 | C18 | 0.1° | 0.5° |
| C15 | C20 | C19 | H20 | 180.0° | 179.7° |
| C15 | C20 | C19 | H19 | 179.9° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| H16 | C16 | C17 | C18 | 179.7° | 179.9° |
| H16 | C16 | C17 | H17 | 0.3° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.2° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| H17 | C17 | C18 | C19 | 179.9° | 180.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C18 | C19 | C20 | H20 | 179.9° | 179.8° |
| H18 | C18 | C19 | C20 | 179.9° | 179.7° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
