X40
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | N01 | sing | 1.31Å | 1.38Å | Aromatic |
| N01 | C08 | doub | 1.30Å | 1.30Å | Aromatic |
| C08 | N02 | sing | 1.38Å | 1.32Å | |
| N02 | C09 | sing | 1.40Å | 1.31Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| C15 | N03 | doub | 1.32Å | 1.38Å | Aromatic |
| N03 | C14 | sing | 1.32Å | 1.38Å | Aromatic |
| N04 | C07 | sing | 1.39Å | 1.26Å | |
| N04 | HN04 | sing | 0.97Å | 1.00Å | |
| N04 | HN0A | sing | 0.97Å | 1.00Å | |
| S25 | N05 | sing | 1.66Å | 1.69Å | |
| N05 | HN05 | sing | 0.97Å | 1.00Å | |
| N05 | HN0B | sing | 0.97Å | 1.00Å | |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C06 | sing | 1.41Å | 1.40Å | |
| C06 | S24 | sing | 1.76Å | 1.72Å | Aromatic |
| C08 | S24 | sing | 1.71Å | 1.73Å | Aromatic |
| C09 | C20 | doub | 1.39Å | 1.43Å | Aromatic |
| C09 | C16 | sing | 1.39Å | 1.45Å | Aromatic |
| O21 | C10 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | sing | 1.48Å | 1.40Å | |
| C11 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.44Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | S25 | sing | 1.76Å | 1.76Å | |
| C20 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| O22 | S25 | doub | 1.42Å | 1.43Å | |
| S25 | O23 | doub | 1.42Å | 1.45Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | N01 | C08 | 110.5° | 117.3° |
| N01 | C07 | N04 | 121.1° | 123.2° |
| N01 | C07 | C06 | 116.2° | 113.6° |
| N01 | C08 | N02 | 119.8° | 124.6° |
| N01 | C08 | S24 | 115.0° | 110.8° |
| C08 | N02 | C09 | 128.9° | 120.0° |
| C08 | N02 | HN02 | 115.5° | 120.1° |
| N02 | C08 | S24 | 125.2° | 124.5° |
| C09 | N02 | HN02 | 115.6° | 120.0° |
| N02 | C09 | C20 | 117.1° | 120.1° |
| N02 | C09 | C16 | 124.3° | 120.1° |
| C15 | N03 | C14 | 118.1° | 121.8° |
| N03 | C15 | C11 | 123.5° | 120.6° |
| N03 | C15 | H15 | 118.3° | 119.6° |
| N03 | C14 | C13 | 122.9° | 121.1° |
| N03 | C14 | H14 | 118.6° | 119.5° |
| C07 | N04 | HN04 | 109.5° | 120.0° |
| C07 | N04 | HN0A | 109.5° | 120.0° |
| N04 | C07 | C06 | 122.8° | 123.2° |
| HN04 | N04 | HN0A | 109.5° | 120.0° |
| S25 | N05 | HN05 | 109.5° | 120.1° |
| S25 | N05 | HN0B | 109.5° | 120.0° |
| N05 | S25 | C18 | 111.5° | 107.2° |
| N05 | S25 | O22 | 108.5° | 106.4° |
| N05 | S25 | O23 | 109.8° | 106.4° |
| HN05 | N05 | HN0B | 109.4° | 120.0° |
| C07 | C06 | C10 | 125.4° | 126.2° |
| C07 | C06 | S24 | 108.2° | 107.7° |
| C10 | C06 | S24 | 126.4° | 126.2° |
| C06 | C10 | O21 | 118.9° | 120.0° |
| C06 | C10 | C11 | 122.2° | 120.0° |
| C06 | S24 | C08 | 90.2° | 90.6° |
| C20 | C09 | C16 | 118.6° | 119.8° |
| C09 | C20 | C19 | 120.8° | 119.9° |
| C09 | C20 | H20 | 119.6° | 120.0° |
| C09 | C16 | C17 | 120.4° | 120.0° |
| C09 | C16 | H16 | 119.8° | 120.0° |
| O21 | C10 | C11 | 118.9° | 120.0° |
| C10 | C11 | C15 | 120.6° | 120.6° |
| C10 | C11 | C12 | 122.7° | 120.5° |
| C15 | C11 | C12 | 116.6° | 118.9° |
| C11 | C15 | H15 | 118.3° | 119.7° |
| C11 | C12 | C13 | 121.0° | 118.3° |
| C11 | C12 | H12 | 119.5° | 120.9° |
| C13 | C12 | H12 | 119.5° | 120.8° |
| C12 | C13 | C14 | 117.9° | 119.3° |
| C12 | C13 | H13 | 121.1° | 120.4° |
| C14 | C13 | H13 | 121.1° | 120.4° |
| C13 | C14 | H14 | 118.5° | 119.4° |
| C17 | C16 | H16 | 119.8° | 120.1° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H17 | 120.1° | 119.9° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.4° | 120.2° |
| C17 | C18 | S25 | 120.2° | 119.9° |
| C19 | C18 | S25 | 119.3° | 120.0° |
| C18 | C19 | C20 | 119.8° | 120.1° |
| C18 | C19 | H19 | 120.1° | 119.9° |
| C18 | S25 | O22 | 107.5° | 106.4° |
| C18 | S25 | O23 | 109.4° | 106.4° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| C19 | C20 | H20 | 119.6° | 120.0° |
| O22 | S25 | O23 | 110.0° | 123.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | N01 | C08 | N02 | 179.9° | 180.0° |
| N01 | C07 | N04 | C06 | 179.8° | 180.0° |
| N01 | C07 | N04 | HN04 | 0.0° | 0.0° |
| N01 | C07 | N04 | HN0A | 120.0° | 180.0° |
| N01 | C07 | C06 | C10 | 179.5° | 180.0° |
| N01 | C07 | C06 | S24 | 0.5° | 0.1° |
| C07 | N01 | C08 | S24 | 0.2° | 0.1° |
| N01 | C08 | N02 | S24 | 179.7° | 179.9° |
| N01 | C08 | N02 | C09 | 156.1° | 6.5° |
| N01 | C08 | N02 | HN02 | 23.9° | 173.5° |
| C08 | N01 | C07 | N04 | 180.0° | 179.9° |
| C08 | N01 | C07 | C06 | 0.2° | 0.1° |
| N01 | C08 | S24 | C06 | 0.4° | 0.0° |
| C08 | N02 | C09 | HN02 | 180.0° | 180.0° |
| N02 | C08 | S24 | C06 | 179.9° | 179.9° |
| C08 | N02 | C09 | C20 | 171.3° | 153.2° |
| C08 | N02 | C09 | C16 | 9.1° | 27.1° |
| C09 | N02 | C08 | S24 | 24.2° | 173.4° |
| N02 | C09 | C20 | C16 | 179.6° | 179.7° |
| N02 | C09 | C16 | C17 | 179.4° | 180.0° |
| N02 | C09 | C16 | H16 | 0.6° | 0.0° |
| N02 | C09 | C20 | C19 | 179.4° | 179.7° |
| N02 | C09 | C20 | H20 | 0.6° | 0.1° |
| HN02 | N02 | C08 | S24 | 155.8° | 6.6° |
| HN02 | N02 | C09 | C20 | 8.7° | 26.7° |
| HN02 | N02 | C09 | C16 | 170.9° | 153.0° |
| N03 | C15 | C11 | C10 | 180.0° | 179.9° |
| N03 | C15 | C11 | H15 | 180.0° | 180.0° |
| N03 | C15 | C11 | C12 | 0.2° | 0.0° |
| C15 | N03 | C14 | C13 | 0.5° | 0.0° |
| C15 | N03 | C14 | H14 | 179.5° | 180.0° |
| C14 | N03 | C15 | C11 | 0.3° | 0.0° |
| N03 | C14 | C13 | C12 | 0.2° | 0.1° |
| N03 | C14 | C13 | H14 | 180.0° | 180.0° |
| N03 | C14 | C13 | H13 | 179.8° | 180.0° |
| C14 | N03 | C15 | H15 | 179.7° | 179.9° |
| C07 | N04 | HN04 | HN0A | 120.0° | 179.9° |
| N04 | C07 | C06 | C10 | 0.3° | 0.0° |
| N04 | C07 | C06 | S24 | 179.7° | 179.9° |
| HN04 | N04 | C07 | C06 | 179.8° | 180.0° |
| HN0A | N04 | C07 | C06 | 60.2° | 0.0° |
| S25 | N05 | HN05 | HN0B | 120.0° | 180.0° |
| N05 | S25 | C18 | C17 | 42.7° | 90.0° |
| N05 | S25 | C18 | C19 | 138.4° | 90.0° |
| N05 | S25 | C18 | O22 | 118.9° | 113.6° |
| N05 | S25 | C18 | O23 | 121.6° | 113.5° |
| N05 | S25 | O22 | O23 | 120.1° | 122.9° |
| HN05 | N05 | S25 | C18 | 180.0° | 150.0° |
| HN05 | N05 | S25 | O22 | 61.7° | 96.4° |
| HN05 | N05 | S25 | O23 | 58.6° | 36.4° |
| HN0B | N05 | S25 | C18 | 60.0° | 30.0° |
| HN0B | N05 | S25 | O22 | 58.2° | 83.6° |
| HN0B | N05 | S25 | O23 | 178.5° | 143.6° |
| C07 | C06 | C10 | S24 | 180.0° | 179.9° |
| C07 | C06 | S24 | C08 | 0.5° | 0.0° |
| C07 | C06 | C10 | O21 | 8.6° | 6.6° |
| C07 | C06 | C10 | C11 | 170.2° | 173.4° |
| C10 | C06 | S24 | C08 | 179.5° | 179.9° |
| C06 | C10 | O21 | C11 | 178.8° | 180.0° |
| C06 | C10 | C11 | C15 | 140.4° | 154.2° |
| C06 | C10 | C11 | C12 | 39.8° | 25.8° |
| S24 | C06 | C10 | O21 | 171.4° | 173.3° |
| S24 | C06 | C10 | C11 | 9.8° | 6.7° |
| C20 | C09 | C16 | C17 | 0.2° | 0.3° |
| C20 | C09 | C16 | H16 | 179.8° | 179.7° |
| C09 | C20 | C19 | C18 | 0.1° | 0.6° |
| C09 | C20 | C19 | H20 | 180.0° | 179.6° |
| C09 | C20 | C19 | H19 | 179.9° | 179.7° |
| C09 | C16 | C17 | H16 | 180.0° | 180.0° |
| C09 | C16 | C17 | C18 | 0.0° | 0.0° |
| C09 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C09 | C20 | C19 | 0.3° | 0.6° |
| C16 | C09 | C20 | H20 | 179.8° | 179.8° |
| O21 | C10 | C11 | C15 | 40.8° | 25.7° |
| O21 | C10 | C11 | C12 | 139.0° | 154.2° |
| C10 | C11 | C15 | C12 | 179.8° | 179.9° |
| C10 | C11 | C12 | C13 | 179.7° | 180.0° |
| C10 | C11 | C12 | H12 | 0.3° | 0.1° |
| C10 | C11 | C15 | H15 | 0.1° | 0.1° |
| C15 | C11 | C12 | C13 | 0.5° | 0.1° |
| C15 | C11 | C12 | H12 | 179.5° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| C12 | C11 | C15 | H15 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | H14 | 179.8° | 179.9° |
| H12 | C12 | C13 | C14 | 179.7° | 180.0° |
| H12 | C12 | C13 | H13 | 0.3° | 0.1° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C16 | C17 | C18 | S25 | 178.8° | 180.0° |
| H16 | C16 | C17 | C18 | 180.0° | 180.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
| C17 | C18 | C19 | S25 | 178.9° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.3° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C17 | C18 | S25 | O22 | 76.2° | 23.5° |
| C17 | C18 | S25 | O23 | 164.3° | 156.4° |
| H17 | C17 | C18 | C19 | 179.8° | 179.9° |
| H17 | C17 | C18 | S25 | 1.3° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | H20 | 179.9° | 179.7° |
| C19 | C18 | S25 | O22 | 102.8° | 156.4° |
| C19 | C18 | S25 | O23 | 16.7° | 23.5° |
| S25 | C18 | C19 | C20 | 178.8° | 179.7° |
| S25 | C18 | C19 | H19 | 1.2° | 0.0° |
| C18 | S25 | O22 | O23 | 119.1° | 123.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
