A1D61
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| O30 | C29 | sing | 1.36Å | 1.41Å | |
| C29 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.47Å | 1.55Å | |
| C25 | C26 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C11 | doub | 1.36Å | 1.35Å | |
| C31 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | O32 | sing | 1.36Å | 1.41Å | |
| O32 | C33 | sing | 1.43Å | 1.41Å | |
| C11 | C13 | sing | 1.47Å | 1.56Å | |
| C11 | C10 | sing | 1.48Å | 1.56Å | |
| C03 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| O05 | C08 | sing | 1.43Å | 1.41Å | |
| O05 | C04 | sing | 1.36Å | 1.41Å | |
| C13 | N14 | sing | 1.35Å | 1.49Å | |
| C13 | O12 | doub | 1.22Å | 1.19Å | |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C10 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| N14 | C15 | sing | 1.46Å | 1.48Å | |
| C04 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | O07 | sing | 1.36Å | 1.41Å | |
| C06 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | O23 | sing | 1.36Å | 1.40Å | |
| C01 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| O07 | C09 | sing | 1.43Å | 1.41Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å | |
| C28 | H23 | sing | 1.08Å | 1.08Å | |
| C33 | H24 | sing | 1.09Å | 1.10Å | |
| C33 | H25 | sing | 1.09Å | 1.10Å | |
| C33 | H26 | sing | 1.09Å | 1.10Å | |
| N14 | H27 | sing | 0.97Å | 1.00Å | |
| O23 | H28 | sing | 0.97Å | 0.95Å | |
| O30 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C27 | C29 | 120.1° | 120.2° |
| C27 | C28 | C25 | 120.3° | 120.0° |
| C28 | C27 | H22 | 120.0° | 119.9° |
| C27 | C28 | H23 | 119.9° | 120.0° |
| C27 | C29 | O30 | 120.2° | 119.9° |
| C27 | C29 | C31 | 119.7° | 120.2° |
| C29 | C27 | H22 | 120.0° | 119.9° |
| C28 | C25 | C24 | 119.3° | 120.1° |
| C28 | C25 | C26 | 119.6° | 119.8° |
| C25 | C28 | H23 | 119.9° | 120.0° |
| O30 | C29 | C31 | 120.1° | 119.9° |
| C29 | O30 | H29 | 109.5° | 113.9° |
| C29 | C31 | C26 | 120.3° | 120.0° |
| C29 | C31 | O32 | 119.6° | 120.0° |
| C24 | C25 | C26 | 121.1° | 120.1° |
| C25 | C24 | C11 | 112.1° | 120.0° |
| C25 | C24 | H19 | 123.9° | 120.0° |
| C25 | C26 | C31 | 120.0° | 119.8° |
| C25 | C26 | H21 | 120.0° | 120.0° |
| C24 | C11 | C13 | 131.9° | 120.1° |
| C24 | C11 | C10 | 132.3° | 120.0° |
| C11 | C24 | H19 | 123.9° | 120.0° |
| C26 | C31 | O32 | 120.0° | 120.0° |
| C31 | C26 | H21 | 120.0° | 120.1° |
| C31 | O32 | C33 | 112.4° | 117.0° |
| O32 | C33 | H24 | 109.5° | 109.5° |
| O32 | C33 | H25 | 109.5° | 109.5° |
| O32 | C33 | H26 | 109.4° | 109.4° |
| C13 | C11 | C10 | 95.8° | 119.9° |
| C11 | C13 | N14 | 119.6° | 120.1° |
| C11 | C13 | O12 | 119.8° | 119.9° |
| C11 | C10 | C03 | 120.1° | 120.1° |
| C11 | C10 | C06 | 120.2° | 120.1° |
| C10 | C03 | C04 | 120.0° | 119.9° |
| C03 | C10 | C06 | 119.7° | 119.7° |
| C10 | C03 | H3 | 120.0° | 120.0° |
| C03 | C04 | O05 | 120.6° | 120.0° |
| C03 | C04 | C01 | 120.1° | 120.1° |
| C04 | C03 | H3 | 120.0° | 120.1° |
| C08 | O05 | C04 | 113.2° | 117.0° |
| O05 | C08 | H9 | 109.5° | 109.5° |
| O05 | C08 | H10 | 109.4° | 109.5° |
| O05 | C08 | H11 | 109.5° | 109.5° |
| O05 | C04 | C01 | 119.4° | 119.9° |
| N14 | C13 | O12 | 120.5° | 120.0° |
| C13 | N14 | C15 | 120.6° | 120.0° |
| C13 | N14 | H27 | 119.7° | 119.9° |
| C17 | C16 | C15 | 113.0° | 109.5° |
| C16 | C17 | C21 | 120.4° | 119.9° |
| C16 | C17 | C18 | 119.5° | 119.9° |
| C17 | C16 | H7 | 108.6° | 109.5° |
| C17 | C16 | H8 | 108.6° | 109.5° |
| C16 | C15 | N14 | 110.2° | 109.5° |
| C16 | C15 | H5 | 109.3° | 109.5° |
| C16 | C15 | H6 | 109.3° | 109.4° |
| C15 | C16 | H7 | 108.6° | 109.4° |
| C15 | C16 | H8 | 108.6° | 109.5° |
| C10 | C06 | O07 | 120.4° | 120.1° |
| C10 | C06 | C02 | 120.1° | 119.9° |
| N14 | C15 | H5 | 109.3° | 109.5° |
| N14 | C15 | H6 | 109.3° | 109.5° |
| C15 | N14 | H27 | 119.7° | 120.0° |
| C04 | C01 | C02 | 120.1° | 120.2° |
| C04 | C01 | H1 | 120.0° | 119.9° |
| C17 | C21 | C20 | 119.9° | 120.1° |
| C21 | C17 | C18 | 120.0° | 120.1° |
| C17 | C21 | H18 | 120.0° | 120.0° |
| C21 | C20 | C22 | 120.0° | 119.9° |
| C21 | C20 | H17 | 120.0° | 120.0° |
| C20 | C21 | H18 | 120.0° | 119.9° |
| C17 | C18 | C19 | 120.0° | 120.1° |
| C17 | C18 | H15 | 120.0° | 120.0° |
| C20 | C22 | C19 | 120.0° | 119.9° |
| C20 | C22 | O23 | 120.4° | 120.0° |
| C22 | C20 | H17 | 120.0° | 120.0° |
| C18 | C19 | C22 | 120.1° | 119.9° |
| C19 | C18 | H15 | 120.0° | 119.9° |
| C18 | C19 | H16 | 120.0° | 120.1° |
| O07 | C06 | C02 | 119.5° | 120.1° |
| C06 | O07 | C09 | 113.8° | 117.0° |
| C06 | C02 | C01 | 120.0° | 120.2° |
| C06 | C02 | H2 | 120.0° | 119.9° |
| C19 | C22 | O23 | 119.6° | 120.1° |
| C22 | C19 | H16 | 119.9° | 120.0° |
| C22 | O23 | H28 | 109.5° | 114.0° |
| C02 | C01 | H1 | 119.9° | 119.9° |
| C01 | C02 | H2 | 120.0° | 119.9° |
| O07 | C09 | H12 | 109.5° | 109.5° |
| O07 | C09 | H13 | 109.5° | 109.5° |
| O07 | C09 | H14 | 109.4° | 109.4° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.4° | 109.4° |
| H9 | C08 | H10 | 109.5° | 109.5° |
| H9 | C08 | H11 | 109.4° | 109.4° |
| H10 | C08 | H11 | 109.5° | 109.5° |
| H12 | C09 | H13 | 109.5° | 109.5° |
| H12 | C09 | H14 | 109.5° | 109.5° |
| H13 | C09 | H14 | 109.5° | 109.5° |
| H24 | C33 | H25 | 109.4° | 109.5° |
| H24 | C33 | H26 | 109.5° | 109.4° |
| H25 | C33 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C27 | C29 | H22 | 180.0° | 180.0° |
| C27 | C28 | C25 | H23 | 180.0° | 179.9° |
| C28 | C27 | C29 | O30 | 179.8° | 180.0° |
| C28 | C27 | C29 | C31 | 0.3° | 0.3° |
| C27 | C28 | C25 | C24 | 179.8° | 180.0° |
| C27 | C28 | C25 | C26 | 0.1° | 0.3° |
| C29 | C27 | C28 | C25 | 0.2° | 0.0° |
| C27 | C29 | O30 | C31 | 179.9° | 179.7° |
| C27 | C29 | C31 | C26 | 0.1° | 0.3° |
| C27 | C29 | C31 | O32 | 179.9° | 180.0° |
| C29 | C27 | C28 | H23 | 179.7° | 180.0° |
| C27 | C29 | O30 | H29 | 180.0° | 90.0° |
| C28 | C25 | C24 | C26 | 179.7° | 179.7° |
| C28 | C25 | C24 | C11 | 118.8° | 34.2° |
| C28 | C25 | C26 | C31 | 0.0° | 0.3° |
| C28 | C25 | C24 | H19 | 61.2° | 145.7° |
| C28 | C25 | C26 | H21 | 179.9° | 179.7° |
| C25 | C28 | C27 | H22 | 179.8° | 180.0° |
| O30 | C29 | C31 | C26 | 180.0° | 180.0° |
| O30 | C29 | C31 | O32 | 0.2° | 0.3° |
| O30 | C29 | C27 | H22 | 0.2° | 0.0° |
| C29 | C31 | C26 | C25 | 0.0° | 0.0° |
| C29 | C31 | C26 | O32 | 179.8° | 179.7° |
| C29 | C31 | O32 | C33 | 78.6° | 180.0° |
| C29 | C31 | C26 | H21 | 180.0° | 180.0° |
| C31 | C29 | C27 | H22 | 179.8° | 179.7° |
| C31 | C29 | O30 | H29 | 0.1° | 90.3° |
| C25 | C24 | C11 | H19 | 180.0° | 179.9° |
| C24 | C25 | C26 | C31 | 179.6° | 180.0° |
| C25 | C24 | C11 | C13 | 179.9° | 173.3° |
| C25 | C24 | C11 | C10 | 0.9° | 6.8° |
| C24 | C25 | C26 | H21 | 0.4° | 0.0° |
| C24 | C25 | C28 | H23 | 0.2° | 0.0° |
| C26 | C25 | C24 | C11 | 60.9° | 145.5° |
| C25 | C26 | C31 | H21 | 180.0° | 180.0° |
| C25 | C26 | C31 | O32 | 179.7° | 179.7° |
| C26 | C25 | C24 | H19 | 119.1° | 34.6° |
| C26 | C25 | C28 | H23 | 179.9° | 179.7° |
| C24 | C11 | C13 | C10 | 179.4° | 179.9° |
| C24 | C11 | C10 | C03 | 66.6° | 72.3° |
| C24 | C11 | C13 | N14 | 128.1° | 180.0° |
| C24 | C11 | C13 | O12 | 52.2° | 0.1° |
| C24 | C11 | C10 | C06 | 112.1° | 107.9° |
| C26 | C31 | O32 | C33 | 101.2° | 0.3° |
| O32 | C31 | C26 | H21 | 0.3° | 0.3° |
| C31 | O32 | C33 | H24 | 180.0° | 59.9° |
| C31 | O32 | C33 | H25 | 60.0° | 180.0° |
| C31 | O32 | C33 | H26 | 60.0° | 60.0° |
| O32 | C33 | H24 | H25 | 120.0° | 120.1° |
| O32 | C33 | H24 | H26 | 120.0° | 119.9° |
| O32 | C33 | H25 | H26 | 120.0° | 119.9° |
| C13 | C11 | C10 | C03 | 114.0° | 107.7° |
| C11 | C13 | N14 | O12 | 179.7° | 180.0° |
| C13 | C11 | C10 | C06 | 67.3° | 72.2° |
| C11 | C13 | N14 | C15 | 180.0° | 180.0° |
| C13 | C11 | C24 | H19 | 0.1° | 6.6° |
| C11 | C13 | N14 | H27 | 0.0° | 0.0° |
| C11 | C10 | C03 | C06 | 178.7° | 179.8° |
| C11 | C10 | C03 | C04 | 179.4° | 179.9° |
| C10 | C11 | C13 | N14 | 52.5° | 0.1° |
| C10 | C11 | C13 | O12 | 127.2° | 180.0° |
| C11 | C10 | C06 | O07 | 0.9° | 0.2° |
| C11 | C10 | C06 | C02 | 179.5° | 179.7° |
| C11 | C10 | C03 | H3 | 0.6° | 0.2° |
| C10 | C11 | C24 | H19 | 179.1° | 173.3° |
| C10 | C03 | C04 | H3 | 180.0° | 179.8° |
| C10 | C03 | C04 | O05 | 179.7° | 180.0° |
| C10 | C03 | C04 | C01 | 0.4° | 0.0° |
| C03 | C10 | C06 | O07 | 179.6° | 179.9° |
| C03 | C10 | C06 | C02 | 0.8° | 0.4° |
| C03 | C04 | O05 | C08 | 140.6° | 179.9° |
| C03 | C04 | O05 | C01 | 179.9° | 180.0° |
| C04 | C03 | C10 | C06 | 0.7° | 0.2° |
| C03 | C04 | C01 | C02 | 0.2° | 0.0° |
| C03 | C04 | C01 | H1 | 179.8° | 179.8° |
| C08 | O05 | C04 | C01 | 39.3° | 0.0° |
| O05 | C08 | H9 | H10 | 120.0° | 120.1° |
| O05 | C08 | H9 | H11 | 120.0° | 120.0° |
| O05 | C08 | H10 | H11 | 120.0° | 120.0° |
| O05 | C04 | C01 | C02 | 180.0° | 180.0° |
| O05 | C04 | C01 | H1 | 0.0° | 0.3° |
| O05 | C04 | C03 | H3 | 0.3° | 0.3° |
| C04 | O05 | C08 | H9 | 180.0° | 180.0° |
| C04 | O05 | C08 | H10 | 60.0° | 60.0° |
| C04 | O05 | C08 | H11 | 60.0° | 60.0° |
| C13 | N14 | C15 | C16 | 69.2° | 180.0° |
| C13 | N14 | C15 | H27 | 180.0° | 180.0° |
| C13 | N14 | C15 | H5 | 51.0° | 60.0° |
| C13 | N14 | C15 | H6 | 170.7° | 60.0° |
| O12 | C13 | N14 | C15 | 0.4° | 0.0° |
| O12 | C13 | N14 | H27 | 179.6° | 180.0° |
| C17 | C16 | C15 | H7 | 120.6° | 120.0° |
| C17 | C16 | C15 | H8 | 120.5° | 120.1° |
| C17 | C16 | C15 | N14 | 165.6° | 180.0° |
| C16 | C17 | C21 | C18 | 179.7° | 179.7° |
| C16 | C17 | C21 | C20 | 179.8° | 180.0° |
| C16 | C17 | C18 | C19 | 179.9° | 180.0° |
| C17 | C16 | C15 | H5 | 74.3° | 60.0° |
| C17 | C16 | C15 | H6 | 45.5° | 60.0° |
| C17 | C16 | H7 | H8 | 118.4° | 120.0° |
| C16 | C17 | C18 | H15 | 0.1° | 0.0° |
| C16 | C17 | C21 | H18 | 0.2° | 0.0° |
| C16 | C15 | N14 | H5 | 120.1° | 120.0° |
| C16 | C15 | N14 | H6 | 120.1° | 120.0° |
| C15 | C16 | C17 | C21 | 63.1° | 90.3° |
| C15 | C16 | C17 | C18 | 117.2° | 90.0° |
| C16 | C15 | H5 | H6 | 119.7° | 120.0° |
| C15 | C16 | H7 | H8 | 118.4° | 120.0° |
| C16 | C15 | N14 | H27 | 110.8° | 0.0° |
| C10 | C06 | O07 | C02 | 179.6° | 179.5° |
| C10 | C06 | C02 | C01 | 0.6° | 0.4° |
| C10 | C06 | O07 | C09 | 166.4° | 179.5° |
| C10 | C06 | C02 | H2 | 179.4° | 179.5° |
| C06 | C10 | C03 | H3 | 179.3° | 180.0° |
| N14 | C15 | H5 | H6 | 119.6° | 120.0° |
| N14 | C15 | C16 | H7 | 45.0° | 60.0° |
| N14 | C15 | C16 | H8 | 73.9° | 59.9° |
| C04 | C01 | C02 | C06 | 0.3° | 0.2° |
| C04 | C01 | C02 | H1 | 180.0° | 179.8° |
| C04 | C01 | C02 | H2 | 179.7° | 179.7° |
| C01 | C04 | C03 | H3 | 179.6° | 179.8° |
| C17 | C21 | C20 | H18 | 180.0° | 179.9° |
| C17 | C21 | C20 | C22 | 0.1° | 0.0° |
| C21 | C17 | C18 | C19 | 0.2° | 0.3° |
| C21 | C17 | C16 | H7 | 57.5° | 149.7° |
| C21 | C17 | C16 | H8 | 176.4° | 29.8° |
| C21 | C17 | C18 | H15 | 179.8° | 179.7° |
| C17 | C21 | C20 | H17 | 179.9° | 179.7° |
| C20 | C21 | C17 | C18 | 0.1° | 0.3° |
| C21 | C20 | C22 | H17 | 180.0° | 179.7° |
| C21 | C20 | C22 | C19 | 0.1° | 0.3° |
| C21 | C20 | C22 | O23 | 180.0° | 180.0° |
| C17 | C18 | C19 | H15 | 180.0° | 179.9° |
| C17 | C18 | C19 | C22 | 0.2° | 0.0° |
| C18 | C17 | C16 | H7 | 122.2° | 30.0° |
| C18 | C17 | C16 | H8 | 3.3° | 149.9° |
| C17 | C18 | C19 | H16 | 179.8° | 180.0° |
| C18 | C17 | C21 | H18 | 179.9° | 179.7° |
| C20 | C22 | C19 | C18 | 0.1° | 0.3° |
| C20 | C22 | C19 | O23 | 179.9° | 179.6° |
| C20 | C22 | C19 | H16 | 179.9° | 179.7° |
| C22 | C20 | C21 | H18 | 179.9° | 179.9° |
| C20 | C22 | O23 | H28 | 180.0° | 90.0° |
| C18 | C19 | C22 | H16 | 180.0° | 180.0° |
| C18 | C19 | C22 | O23 | 179.8° | 180.0° |
| O07 | C06 | C02 | C01 | 179.8° | 180.0° |
| O07 | C06 | C02 | H2 | 0.2° | 0.0° |
| C06 | O07 | C09 | H12 | 180.0° | 180.0° |
| C06 | O07 | C09 | H13 | 60.0° | 60.0° |
| C06 | O07 | C09 | H14 | 60.0° | 60.0° |
| C06 | C02 | C01 | H2 | 180.0° | 179.9° |
| C02 | C06 | O07 | C09 | 14.0° | 0.0° |
| C06 | C02 | C01 | H1 | 179.8° | 180.0° |
| C22 | C19 | C18 | H15 | 179.8° | 179.9° |
| C19 | C22 | C20 | H17 | 179.9° | 180.0° |
| C19 | C22 | O23 | H28 | 0.1° | 90.3° |
| O23 | C22 | C19 | H16 | 0.2° | 0.1° |
| O23 | C22 | C20 | H17 | 0.0° | 0.4° |
| O07 | C09 | H12 | H13 | 120.0° | 120.0° |
| O07 | C09 | H12 | H14 | 120.0° | 120.0° |
| O07 | C09 | H13 | H14 | 120.0° | 120.0° |
| H1 | C01 | C02 | H2 | 0.2° | 0.0° |
| H5 | C15 | C16 | H7 | 165.2° | 60.0° |
| H5 | C15 | C16 | H8 | 46.3° | 180.0° |
| H5 | C15 | N14 | H27 | 129.0° | 120.0° |
| H6 | C15 | C16 | H7 | 75.1° | 180.0° |
| H6 | C15 | C16 | H8 | 166.0° | 60.1° |
| H6 | C15 | N14 | H27 | 9.3° | 120.0° |
| H9 | C08 | H10 | H11 | 120.0° | 119.9° |
| H12 | C09 | H13 | H14 | 120.0° | 120.0° |
| H15 | C18 | C19 | H16 | 0.2° | 0.0° |
| H17 | C20 | C21 | H18 | 0.1° | 0.2° |
| H22 | C27 | C28 | H23 | 0.3° | 0.1° |
| H24 | C33 | H25 | H26 | 120.0° | 120.0° |
