X6Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C20 | doub | 1.22Å | 1.27Å | |
| O21 | C20 | sing | 1.35Å | 1.24Å | |
| C20 | C19 | sing | 1.48Å | 1.51Å | |
| C19 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| O30 | C27 | doub | 1.21Å | 1.18Å | |
| C26 | C27 | sing | 1.51Å | 1.58Å | |
| C26 | O25 | sing | 1.43Å | 1.42Å | |
| C27 | N28 | sing | 1.35Å | 1.48Å | |
| C24 | O25 | sing | 1.36Å | 1.42Å | |
| C24 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.37Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C31 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.47Å | |
| C14 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| N28 | C29 | sing | 1.46Å | 1.47Å | |
| C16 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.49Å | |
| C03 | C04 | doub | 1.40Å | 1.37Å | Aromatic |
| C13 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.26Å | |
| C02 | O32 | sing | 1.35Å | 1.24Å | |
| C04 | O05 | sing | 1.36Å | 1.39Å | |
| O05 | C06 | sing | 1.43Å | 1.42Å | |
| C08 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.54Å | |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å | |
| N28 | H19 | sing | 0.97Å | 1.00Å | |
| O21 | H20 | sing | 0.97Å | 0.95Å | |
| O32 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C20 | O21 | 124.9° | 120.0° |
| O22 | C20 | C19 | 117.9° | 120.0° |
| O21 | C20 | C19 | 117.3° | 120.0° |
| C20 | O21 | H20 | 109.5° | 117.0° |
| C20 | C19 | C23 | 120.3° | 120.1° |
| C20 | C19 | C18 | 119.9° | 120.1° |
| C23 | C19 | C18 | 119.8° | 119.8° |
| C19 | C23 | C24 | 119.5° | 120.0° |
| C19 | C23 | H12 | 120.3° | 120.0° |
| C19 | C18 | C17 | 123.4° | 119.9° |
| C19 | C18 | H7 | 118.3° | 120.0° |
| C23 | C24 | O25 | 121.4° | 119.9° |
| C23 | C24 | C31 | 118.8° | 120.2° |
| C24 | C23 | H12 | 120.2° | 120.0° |
| C18 | C17 | C31 | 115.5° | 119.9° |
| C18 | C17 | C16 | 122.4° | 120.0° |
| C17 | C18 | H7 | 118.3° | 120.1° |
| O30 | C27 | C26 | 125.3° | 120.0° |
| O30 | C27 | N28 | 119.0° | 120.0° |
| C27 | C26 | O25 | 109.6° | 109.5° |
| C26 | C27 | N28 | 115.7° | 120.0° |
| C27 | C26 | H13 | 109.4° | 109.5° |
| C27 | C26 | H14 | 109.4° | 109.5° |
| C26 | O25 | C24 | 119.6° | 116.9° |
| O25 | C26 | H13 | 109.4° | 109.4° |
| O25 | C26 | H14 | 109.4° | 109.5° |
| C27 | N28 | C29 | 120.0° | 120.0° |
| C27 | N28 | H19 | 120.0° | 120.0° |
| O25 | C24 | C31 | 119.8° | 119.9° |
| C24 | C31 | C17 | 123.1° | 120.1° |
| C24 | C31 | H18 | 118.5° | 119.9° |
| C14 | C15 | C16 | 121.7° | 120.3° |
| C15 | C14 | C03 | 122.5° | 120.2° |
| C15 | C14 | H3 | 118.8° | 119.9° |
| C14 | C15 | H4 | 119.2° | 119.9° |
| C15 | C16 | C17 | 122.3° | 119.9° |
| C15 | C16 | C13 | 114.3° | 120.2° |
| C16 | C15 | H4 | 119.2° | 119.9° |
| C31 | C17 | C16 | 122.0° | 120.0° |
| C17 | C31 | H18 | 118.4° | 120.0° |
| C17 | C16 | C13 | 123.4° | 119.9° |
| C14 | C03 | C02 | 121.8° | 120.1° |
| C14 | C03 | C04 | 116.3° | 119.9° |
| C03 | C14 | H3 | 118.7° | 119.9° |
| N28 | C29 | H15 | 109.5° | 109.5° |
| N28 | C29 | H16 | 109.5° | 109.6° |
| N28 | C29 | H17 | 109.5° | 109.5° |
| C29 | N28 | H19 | 120.0° | 120.0° |
| C16 | C13 | C04 | 124.3° | 119.8° |
| C16 | C13 | H6 | 117.9° | 120.1° |
| C02 | C03 | C04 | 121.9° | 120.1° |
| C03 | C02 | O01 | 117.6° | 120.0° |
| C03 | C02 | O32 | 117.2° | 120.0° |
| C03 | C04 | C13 | 120.9° | 119.7° |
| C03 | C04 | O05 | 116.5° | 120.2° |
| C13 | C04 | O05 | 122.6° | 120.1° |
| C04 | C13 | H6 | 117.8° | 120.1° |
| O01 | C02 | O32 | 125.1° | 120.0° |
| C02 | O32 | H21 | 109.5° | 117.0° |
| C04 | O05 | C06 | 118.7° | 117.0° |
| O05 | C06 | C07 | 115.4° | 109.5° |
| O05 | C06 | H8 | 108.0° | 109.4° |
| O05 | C06 | H9 | 108.0° | 109.4° |
| C09 | C08 | C07 | 122.8° | 120.0° |
| C08 | C09 | C10 | 120.2° | 120.0° |
| C09 | C08 | H10 | 118.6° | 120.0° |
| C08 | C09 | H11 | 119.9° | 120.0° |
| C08 | C07 | C06 | 121.4° | 120.0° |
| C08 | C07 | C12 | 115.5° | 120.0° |
| C07 | C08 | H10 | 118.6° | 120.0° |
| C06 | C07 | C12 | 123.1° | 120.0° |
| C07 | C06 | H8 | 108.0° | 109.5° |
| C07 | C06 | H9 | 108.0° | 109.5° |
| C09 | C10 | C11 | 118.1° | 120.0° |
| C09 | C10 | H1 | 120.9° | 120.0° |
| C10 | C09 | H11 | 119.9° | 120.0° |
| C07 | C12 | C11 | 122.3° | 120.0° |
| C07 | C12 | H5 | 118.8° | 120.0° |
| C10 | C11 | C12 | 121.1° | 120.0° |
| C11 | C10 | H1 | 120.9° | 120.0° |
| C10 | C11 | H2 | 119.4° | 120.0° |
| C12 | C11 | H2 | 119.5° | 120.0° |
| C11 | C12 | H5 | 118.9° | 120.0° |
| H8 | C06 | H9 | 109.4° | 109.5° |
| H13 | C26 | H14 | 109.5° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.5° |
| H15 | C29 | H17 | 109.4° | 109.4° |
| H16 | C29 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C20 | O21 | C19 | 178.8° | 179.9° |
| O22 | C20 | C19 | C23 | 155.9° | 180.0° |
| O22 | C20 | C19 | C18 | 24.4° | 0.0° |
| O22 | C20 | O21 | H20 | 0.0° | 0.1° |
| O21 | C20 | C19 | C23 | 23.0° | 0.1° |
| O21 | C20 | C19 | C18 | 156.7° | 179.9° |
| C20 | C19 | C23 | C18 | 179.7° | 180.0° |
| C20 | C19 | C23 | C24 | 179.2° | 180.0° |
| C20 | C19 | C18 | C17 | 179.2° | 180.0° |
| C20 | C19 | C18 | H7 | 0.8° | 0.1° |
| C20 | C19 | C23 | H12 | 0.8° | 0.0° |
| C19 | C20 | O21 | H20 | 178.8° | 180.0° |
| C19 | C23 | C24 | H12 | 180.0° | 180.0° |
| C23 | C19 | C18 | C17 | 0.5° | 0.0° |
| C19 | C23 | C24 | O25 | 179.6° | 180.0° |
| C19 | C23 | C24 | C31 | 0.7° | 0.0° |
| C23 | C19 | C18 | H7 | 179.5° | 179.9° |
| C18 | C19 | C23 | C24 | 0.5° | 0.0° |
| C19 | C18 | C17 | H7 | 180.0° | 179.9° |
| C19 | C18 | C17 | C31 | 0.6° | 0.0° |
| C19 | C18 | C17 | C16 | 179.2° | 179.7° |
| C18 | C19 | C23 | H12 | 179.5° | 180.0° |
| C23 | C24 | O25 | C26 | 36.3° | 0.0° |
| C23 | C24 | O25 | C31 | 178.8° | 180.0° |
| C23 | C24 | C31 | C17 | 0.9° | 0.0° |
| C23 | C24 | C31 | H18 | 179.1° | 179.8° |
| C18 | C17 | C31 | C24 | 0.8° | 0.0° |
| C18 | C17 | C16 | C15 | 42.5° | 0.3° |
| C18 | C17 | C31 | C16 | 178.6° | 179.7° |
| C18 | C17 | C16 | C13 | 138.5° | 179.7° |
| C18 | C17 | C31 | H18 | 179.2° | 179.7° |
| O30 | C27 | C26 | N28 | 179.9° | 179.9° |
| O30 | C27 | C26 | O25 | 162.4° | 0.0° |
| O30 | C27 | N28 | C29 | 0.2° | 0.0° |
| O30 | C27 | C26 | H13 | 42.4° | 119.9° |
| O30 | C27 | C26 | H14 | 77.6° | 120.0° |
| O30 | C27 | N28 | H19 | 179.8° | 180.0° |
| C27 | C26 | O25 | H13 | 120.0° | 120.0° |
| C27 | C26 | O25 | H14 | 120.0° | 120.0° |
| C27 | C26 | O25 | C24 | 119.2° | 180.0° |
| C26 | C27 | N28 | C29 | 179.9° | 180.0° |
| C27 | C26 | H13 | H14 | 120.0° | 120.0° |
| C26 | C27 | N28 | H19 | 0.1° | 0.1° |
| O25 | C26 | C27 | N28 | 17.7° | 180.0° |
| C26 | O25 | C24 | C31 | 142.5° | 180.0° |
| O25 | C26 | H13 | H14 | 119.9° | 120.0° |
| C27 | N28 | C29 | H19 | 180.0° | 180.0° |
| N28 | C27 | C26 | H13 | 137.7° | 60.0° |
| N28 | C27 | C26 | H14 | 102.3° | 60.0° |
| C27 | N28 | C29 | H15 | 180.0° | 60.1° |
| C27 | N28 | C29 | H16 | 60.0° | 60.0° |
| C27 | N28 | C29 | H17 | 60.0° | 180.0° |
| O25 | C24 | C31 | C17 | 179.8° | 180.0° |
| O25 | C24 | C23 | H12 | 0.4° | 0.0° |
| C24 | O25 | C26 | H13 | 120.8° | 60.0° |
| C24 | O25 | C26 | H14 | 0.8° | 60.0° |
| O25 | C24 | C31 | H18 | 0.3° | 0.3° |
| C24 | C31 | C17 | H18 | 180.0° | 179.8° |
| C24 | C31 | C17 | C16 | 179.4° | 179.7° |
| C31 | C24 | C23 | H12 | 179.3° | 180.0° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C14 | C03 | H3 | 180.0° | 179.8° |
| C14 | C15 | C16 | C13 | 0.9° | 0.0° |
| C15 | C14 | C03 | C02 | 179.1° | 179.8° |
| C15 | C14 | C03 | C04 | 0.0° | 0.1° |
| C15 | C16 | C17 | C31 | 136.0° | 180.0° |
| C15 | C16 | C17 | C13 | 179.0° | 180.0° |
| C16 | C15 | C14 | C03 | 0.8° | 0.1° |
| C15 | C16 | C13 | C04 | 0.3° | 0.0° |
| C16 | C15 | C14 | H3 | 179.2° | 179.7° |
| C15 | C16 | C13 | H6 | 179.7° | 180.0° |
| C31 | C17 | C16 | C13 | 43.0° | 0.0° |
| C31 | C17 | C18 | H7 | 179.4° | 180.0° |
| C17 | C16 | C13 | C04 | 179.3° | 180.0° |
| C17 | C16 | C15 | H4 | 0.0° | 0.1° |
| C17 | C16 | C13 | H6 | 0.7° | 0.0° |
| C16 | C17 | C18 | H7 | 0.8° | 0.3° |
| C16 | C17 | C31 | H18 | 0.6° | 0.1° |
| C14 | C03 | C02 | C04 | 179.0° | 179.7° |
| C14 | C03 | C04 | C13 | 0.6° | 0.0° |
| C14 | C03 | C02 | O01 | 56.5° | 179.9° |
| C14 | C03 | C02 | O32 | 124.7° | 0.0° |
| C14 | C03 | C04 | O05 | 179.7° | 180.0° |
| C03 | C14 | C15 | H4 | 179.2° | 180.0° |
| N28 | C29 | H15 | H16 | 120.0° | 120.1° |
| N28 | C29 | H15 | H17 | 120.0° | 120.0° |
| N28 | C29 | H16 | H17 | 120.0° | 120.0° |
| C16 | C13 | C04 | C03 | 0.5° | 0.0° |
| C16 | C13 | C04 | H6 | 180.0° | 180.0° |
| C16 | C13 | C04 | O05 | 179.9° | 180.0° |
| C13 | C16 | C15 | H4 | 179.1° | 180.0° |
| C02 | C03 | C04 | C13 | 179.6° | 179.7° |
| C03 | C02 | O01 | O32 | 178.7° | 180.0° |
| C02 | C03 | C04 | O05 | 0.7° | 0.3° |
| C02 | C03 | C14 | H3 | 1.0° | 0.0° |
| C03 | C02 | O32 | H21 | 178.7° | 180.0° |
| C03 | C04 | C13 | O05 | 179.7° | 180.0° |
| C04 | C03 | C02 | O01 | 124.5° | 0.3° |
| C04 | C03 | C02 | O32 | 54.3° | 179.7° |
| C03 | C04 | O05 | C06 | 177.1° | 180.0° |
| C04 | C03 | C14 | H3 | 179.9° | 179.7° |
| C03 | C04 | C13 | H6 | 179.6° | 180.0° |
| C13 | C04 | O05 | C06 | 3.2° | 0.0° |
| O01 | C02 | O32 | H21 | 0.0° | 0.1° |
| C04 | O05 | C06 | C07 | 76.1° | 180.0° |
| O05 | C04 | C13 | H6 | 0.1° | 0.0° |
| C04 | O05 | C06 | H8 | 44.8° | 60.0° |
| C04 | O05 | C06 | H9 | 163.0° | 60.0° |
| O05 | C06 | C07 | C08 | 4.3° | 90.0° |
| O05 | C06 | C07 | H8 | 120.9° | 119.9° |
| O05 | C06 | C07 | H9 | 120.9° | 120.0° |
| O05 | C06 | C07 | C12 | 175.9° | 90.0° |
| O05 | C06 | H8 | H9 | 117.3° | 119.9° |
| C09 | C08 | C07 | H10 | 180.0° | 179.5° |
| C09 | C08 | C07 | C06 | 179.2° | 179.7° |
| C08 | C09 | C10 | H11 | 180.0° | 179.5° |
| C09 | C08 | C07 | C12 | 0.9° | 0.3° |
| C08 | C09 | C10 | C11 | 0.4° | 0.5° |
| C08 | C09 | C10 | H1 | 179.5° | 179.7° |
| C08 | C07 | C06 | C12 | 179.8° | 180.0° |
| C07 | C08 | C09 | C10 | 0.3° | 0.5° |
| C08 | C07 | C12 | C11 | 0.7° | 0.0° |
| C08 | C07 | C12 | H5 | 179.3° | 180.0° |
| C08 | C07 | C06 | H8 | 125.2° | 30.0° |
| C08 | C07 | C06 | H9 | 116.6° | 150.0° |
| C07 | C08 | C09 | H11 | 179.6° | 180.0° |
| C06 | C07 | C12 | C11 | 179.4° | 180.0° |
| C06 | C07 | C12 | H5 | 0.5° | 0.0° |
| C07 | C06 | H8 | H9 | 117.3° | 120.1° |
| C06 | C07 | C08 | H10 | 0.7° | 0.3° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.6° | 0.3° |
| C09 | C10 | C11 | H2 | 179.3° | 179.7° |
| C10 | C09 | C08 | H10 | 179.7° | 180.0° |
| C07 | C12 | C11 | C10 | 0.0° | 0.0° |
| C07 | C12 | C11 | H5 | 180.0° | 180.0° |
| C07 | C12 | C11 | H2 | 179.9° | 180.0° |
| C12 | C07 | C06 | H8 | 55.0° | 150.0° |
| C12 | C07 | C06 | H9 | 63.3° | 30.0° |
| C12 | C07 | C08 | H10 | 179.1° | 179.7° |
| C10 | C11 | C12 | H2 | 180.0° | 180.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C11 | C10 | C09 | H11 | 179.6° | 180.0° |
| C12 | C11 | C10 | H1 | 179.3° | 180.0° |
| H1 | C10 | C11 | H2 | 0.7° | 0.0° |
| H1 | C10 | C09 | H11 | 0.4° | 0.2° |
| H2 | C11 | C12 | H5 | 0.1° | 0.0° |
| H3 | C14 | C15 | H4 | 0.8° | 0.2° |
| H10 | C08 | C09 | H11 | 0.4° | 0.5° |
| H15 | C29 | H16 | H17 | 120.0° | 119.9° |
| H15 | C29 | N28 | H19 | 0.0° | 119.9° |
| H16 | C29 | N28 | H19 | 120.0° | 120.0° |
| H17 | C29 | N28 | H19 | 120.0° | 0.0° |
