X64
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C07 | sing | 1.31Å | 1.38Å | Aromatic |
| N02 | C08 | sing | 1.38Å | 1.31Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| N03 | H103 | sing | 0.97Å | 1.00Å | |
| N03 | H203 | sing | 0.97Å | 1.00Å | |
| N04 | S28 | sing | 1.66Å | 1.68Å | |
| N04 | H104 | sing | 0.97Å | 1.00Å | |
| N04 | H204 | sing | 0.97Å | 1.00Å | |
| N05 | O25 | doub | 1.22Å | 1.31Å | |
| N05 | O26 | sing | 1.22Å | 1.31Å | |
| C06 | C10 | sing | 1.41Å | 1.39Å | |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | N03 | sing | 1.39Å | 1.28Å | |
| C08 | N01 | doub | 1.30Å | 1.32Å | Aromatic |
| C09 | N02 | sing | 1.40Å | 1.32Å | |
| C10 | O22 | doub | 1.22Å | 1.24Å | |
| C11 | C10 | sing | 1.48Å | 1.41Å | |
| C12 | N05 | sing | 1.48Å | 1.29Å | |
| C12 | C11 | doub | 1.40Å | 1.46Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C09 | doub | 1.39Å | 1.44Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C09 | sing | 1.39Å | 1.43Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| O24 | S28 | doub | 1.42Å | 1.46Å | |
| S27 | C08 | sing | 1.71Å | 1.73Å | Aromatic |
| S27 | C06 | sing | 1.76Å | 1.73Å | Aromatic |
| S28 | O23 | doub | 1.42Å | 1.44Å | |
| S28 | C19 | sing | 1.76Å | 1.78Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C07 | C06 | 115.9° | 113.6° |
| N01 | C07 | N03 | 121.4° | 123.2° |
| C07 | N01 | C08 | 110.8° | 117.3° |
| C08 | N02 | HN02 | 115.2° | 120.0° |
| N02 | C08 | N01 | 119.9° | 124.5° |
| C08 | N02 | C09 | 129.5° | 120.1° |
| N02 | C08 | S27 | 125.6° | 124.6° |
| HN02 | N02 | C09 | 115.2° | 120.0° |
| H103 | N03 | H203 | 109.5° | 120.0° |
| H103 | N03 | C07 | 109.5° | 120.0° |
| H203 | N03 | C07 | 109.4° | 120.0° |
| S28 | N04 | H104 | 109.5° | 120.1° |
| S28 | N04 | H204 | 109.4° | 120.0° |
| N04 | S28 | O24 | 110.7° | 106.4° |
| N04 | S28 | O23 | 108.5° | 106.4° |
| N04 | S28 | C19 | 109.7° | 107.2° |
| H104 | N04 | H204 | 109.4° | 119.9° |
| O25 | N05 | O26 | 119.1° | 120.0° |
| O25 | N05 | C12 | 119.5° | 120.0° |
| O26 | N05 | C12 | 121.4° | 120.0° |
| C10 | C06 | C07 | 126.1° | 126.1° |
| C06 | C10 | O22 | 120.3° | 120.0° |
| C06 | C10 | C11 | 120.1° | 120.0° |
| C10 | C06 | S27 | 125.6° | 126.2° |
| C06 | C07 | N03 | 122.7° | 123.2° |
| C07 | C06 | S27 | 108.3° | 107.7° |
| N01 | C08 | S27 | 114.5° | 110.8° |
| N02 | C09 | C17 | 123.7° | 120.1° |
| N02 | C09 | C21 | 117.7° | 120.0° |
| O22 | C10 | C11 | 119.4° | 120.0° |
| C10 | C11 | C12 | 122.3° | 120.1° |
| C10 | C11 | C16 | 118.9° | 120.2° |
| N05 | C12 | C11 | 122.3° | 120.1° |
| N05 | C12 | C13 | 118.5° | 120.1° |
| C11 | C12 | C13 | 119.2° | 119.8° |
| C12 | C11 | C16 | 118.7° | 119.7° |
| C12 | C13 | H13 | 119.5° | 119.9° |
| C12 | C13 | C14 | 120.9° | 120.2° |
| H13 | C13 | C14 | 119.5° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.3° |
| C13 | C14 | H14 | 120.0° | 119.8° |
| C15 | C14 | H14 | 120.0° | 119.9° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C14 | C15 | H15 | 119.8° | 119.9° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | C11 | 120.8° | 119.9° |
| C15 | C16 | H16 | 119.6° | 120.0° |
| C11 | C16 | H16 | 119.6° | 120.1° |
| C09 | C17 | H17 | 119.7° | 120.0° |
| C09 | C17 | C18 | 120.6° | 120.0° |
| C17 | C09 | C21 | 118.6° | 119.8° |
| H17 | C17 | C18 | 119.7° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.1° |
| H18 | C18 | C19 | 120.0° | 119.9° |
| C18 | C19 | C20 | 120.2° | 120.1° |
| C18 | C19 | S28 | 119.4° | 120.0° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| C19 | C20 | H20 | 120.0° | 119.9° |
| C20 | C19 | S28 | 120.4° | 119.9° |
| C21 | C20 | H20 | 120.1° | 120.0° |
| C20 | C21 | C09 | 120.6° | 119.9° |
| C20 | C21 | H21 | 119.7° | 120.0° |
| C09 | C21 | H21 | 119.7° | 120.0° |
| O24 | S28 | O23 | 111.2° | 123.2° |
| O24 | S28 | C19 | 110.0° | 106.5° |
| C08 | S27 | C06 | 90.5° | 90.6° |
| O23 | S28 | C19 | 106.8° | 106.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | N01 | C08 | N02 | 179.7° | 180.0° |
| N01 | C07 | N03 | H103 | 0.0° | 0.1° |
| N01 | C07 | N03 | H203 | 120.0° | 180.0° |
| N01 | C07 | C06 | C10 | 178.6° | 180.0° |
| N01 | C07 | C06 | N03 | 179.3° | 180.0° |
| C07 | N01 | C08 | S27 | 0.6° | 0.0° |
| N01 | C07 | C06 | S27 | 1.1° | 0.0° |
| C08 | N02 | HN02 | C09 | 180.0° | 179.9° |
| N02 | C08 | N01 | S27 | 179.7° | 180.0° |
| C08 | N02 | C09 | C17 | 1.2° | 153.4° |
| C08 | N02 | C09 | C21 | 178.4° | 26.8° |
| N02 | C08 | S27 | C06 | 179.3° | 180.0° |
| HN02 | N02 | C08 | N01 | 28.1° | 173.5° |
| HN02 | N02 | C09 | C17 | 178.8° | 26.5° |
| HN02 | N02 | C09 | C21 | 1.6° | 153.2° |
| HN02 | N02 | C08 | S27 | 151.5° | 6.4° |
| H103 | N03 | H203 | C07 | 120.0° | 180.0° |
| H103 | N03 | C07 | C06 | 179.3° | 180.0° |
| H203 | N03 | C07 | C06 | 60.7° | 0.0° |
| S28 | N04 | H104 | H204 | 120.0° | 180.0° |
| N04 | S28 | C19 | C18 | 34.4° | 90.0° |
| N04 | S28 | C19 | C20 | 146.4° | 90.1° |
| N04 | S28 | O24 | O23 | 120.7° | 122.9° |
| N04 | S28 | O24 | C19 | 121.3° | 114.1° |
| N04 | S28 | O23 | C19 | 118.1° | 114.1° |
| H104 | N04 | S28 | O24 | 180.0° | 156.4° |
| H104 | N04 | S28 | O23 | 57.8° | 23.5° |
| H104 | N04 | S28 | C19 | 58.5° | 90.0° |
| H204 | N04 | S28 | O24 | 60.0° | 23.5° |
| H204 | N04 | S28 | O23 | 177.7° | 156.5° |
| H204 | N04 | S28 | C19 | 61.5° | 90.1° |
| O25 | N05 | O26 | C12 | 178.7° | 179.9° |
| O25 | N05 | C12 | C11 | 139.9° | 174.0° |
| O25 | N05 | C12 | C13 | 40.3° | 6.0° |
| O26 | N05 | C12 | C11 | 41.4° | 6.1° |
| O26 | N05 | C12 | C13 | 138.4° | 173.9° |
| C10 | C06 | C07 | S27 | 179.6° | 179.9° |
| C10 | C06 | C07 | N03 | 0.8° | 0.1° |
| C06 | C10 | O22 | C11 | 175.3° | 179.9° |
| C06 | C10 | C11 | C12 | 119.4° | 76.6° |
| C06 | C10 | C11 | C16 | 60.7° | 103.7° |
| C10 | C06 | S27 | C08 | 178.5° | 180.0° |
| C06 | C07 | N01 | C08 | 0.3° | 0.0° |
| C07 | C06 | C10 | O22 | 2.1° | 5.0° |
| C07 | C06 | C10 | C11 | 173.1° | 174.9° |
| C07 | C06 | S27 | C08 | 1.1° | 0.0° |
| N03 | C07 | N01 | C08 | 179.7° | 180.0° |
| N03 | C07 | C06 | S27 | 179.6° | 180.0° |
| N01 | C08 | N02 | C09 | 151.9° | 6.4° |
| N01 | C08 | S27 | C06 | 1.1° | 0.0° |
| N02 | C09 | C17 | C21 | 179.6° | 179.8° |
| N02 | C09 | C17 | H17 | 0.6° | 0.1° |
| N02 | C09 | C17 | C18 | 179.4° | 180.0° |
| N02 | C09 | C21 | C20 | 179.4° | 179.8° |
| N02 | C09 | C21 | H21 | 0.6° | 0.2° |
| C09 | N02 | C08 | S27 | 28.5° | 173.6° |
| O22 | C10 | C11 | C12 | 65.3° | 103.5° |
| O22 | C10 | C11 | C16 | 114.5° | 76.3° |
| O22 | C10 | C06 | S27 | 178.3° | 174.9° |
| C10 | C11 | C12 | N05 | 0.1° | 0.1° |
| C10 | C11 | C12 | C16 | 179.9° | 179.7° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C10 | C11 | C16 | C15 | 179.9° | 179.7° |
| C10 | C11 | C16 | H16 | 0.1° | 0.3° |
| C11 | C10 | C06 | S27 | 6.4° | 5.1° |
| N05 | C12 | C11 | C13 | 179.8° | 180.0° |
| N05 | C12 | C13 | H13 | 0.1° | 0.0° |
| N05 | C12 | C13 | C14 | 179.9° | 179.9° |
| N05 | C12 | C11 | C16 | 179.9° | 179.8° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C11 | C16 | C15 | 0.3° | 0.5° |
| C12 | C11 | C16 | H16 | 179.8° | 180.0° |
| C12 | C13 | H13 | C14 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.3° | 0.2° |
| H13 | C13 | C14 | C15 | 180.0° | 180.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.2° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | C11 | 0.1° | 0.5° |
| C14 | C15 | C16 | H16 | 179.9° | 179.9° |
| H14 | C14 | C15 | C16 | 180.0° | 179.7° |
| H14 | C14 | C15 | H15 | 0.0° | 0.1° |
| C15 | C16 | C11 | H16 | 180.0° | 179.5° |
| H15 | C15 | C16 | C11 | 179.9° | 179.7° |
| H15 | C15 | C16 | H16 | 0.1° | 0.2° |
| C09 | C17 | H17 | C18 | 180.0° | 179.9° |
| C09 | C17 | C18 | H18 | 179.9° | 180.0° |
| C09 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C09 | C21 | C20 | 0.2° | 0.5° |
| C17 | C09 | C21 | H21 | 179.8° | 180.0° |
| H17 | C17 | C18 | H18 | 0.0° | 0.1° |
| H17 | C17 | C18 | C19 | 179.9° | 179.9° |
| H17 | C17 | C09 | C21 | 179.8° | 179.8° |
| C17 | C18 | H18 | C19 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C18 | C17 | C09 | C21 | 0.2° | 0.2° |
| C17 | C18 | C19 | S28 | 178.9° | 180.0° |
| H18 | C18 | C19 | C20 | 179.7° | 180.0° |
| H18 | C18 | C19 | S28 | 1.1° | 0.0° |
| C18 | C19 | C20 | S28 | 179.2° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.2° |
| C18 | C19 | C20 | H20 | 179.6° | 179.9° |
| C18 | C19 | S28 | O24 | 156.3° | 156.4° |
| C18 | C19 | S28 | O23 | 83.0° | 23.5° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | C09 | 0.1° | 0.5° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C19 | S28 | O24 | 24.5° | 23.5° |
| C20 | C19 | S28 | O23 | 96.3° | 156.5° |
| C20 | C21 | C09 | H21 | 180.0° | 179.5° |
| C21 | C20 | C19 | S28 | 178.9° | 179.8° |
| H20 | C20 | C21 | C09 | 179.9° | 179.7° |
| H20 | C20 | C21 | H21 | 0.1° | 0.2° |
| H20 | C20 | C19 | S28 | 1.1° | 0.0° |
| O24 | S28 | O23 | C19 | 119.9° | 123.0° |
