A1COE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C01 | C16 | sing | 1.53Å | 1.54Å | |
| C01 | O03 | sing | 1.43Å | 1.43Å | |
| C02 | C08 | sing | 1.53Å | 1.54Å | |
| C02 | N02 | sing | 1.46Å | 1.45Å | |
| C03 | N02 | sing | 1.35Å | 1.35Å | |
| C03 | O04 | doub | 1.22Å | 1.21Å | |
| C03 | O05 | sing | 1.35Å | 1.36Å | |
| C04 | C05 | sing | 1.54Å | 1.52Å | |
| C04 | C17 | sing | 1.54Å | 1.55Å | |
| C04 | O05 | sing | 1.45Å | 1.44Å | |
| C05 | O06 | sing | 1.44Å | 1.43Å | |
| C06 | C17 | sing | 1.56Å | 1.56Å | |
| C06 | O06 | sing | 1.46Å | 1.43Å | |
| C06 | O07 | sing | 1.44Å | 1.39Å | |
| C07 | C18 | sing | 1.54Å | 1.53Å | |
| C07 | O07 | sing | 1.44Å | 1.44Å | |
| C08 | C19 | sing | 1.51Å | 1.51Å | |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C30 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | S01 | sing | 1.76Å | 1.78Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C27 | sing | 1.53Å | 1.53Å | |
| C15 | N01 | sing | 1.47Å | 1.47Å | |
| C16 | N01 | sing | 1.46Å | 1.46Å | |
| C17 | C18 | sing | 1.54Å | 1.54Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | F01 | sing | 1.35Å | 1.35Å | |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | F02 | sing | 1.35Å | 1.35Å | |
| C25 | C30 | sing | 1.53Å | 1.52Å | |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C30 | O08 | sing | 1.43Å | 1.43Å | |
| N01 | S01 | sing | 1.66Å | 1.67Å | |
| O01 | S01 | doub | 1.42Å | 1.44Å | |
| O02 | S01 | doub | 1.42Å | 1.44Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H29 | sing | 1.09Å | 1.10Å | |
| C26 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H32 | sing | 1.09Å | 1.10Å | |
| C28 | H33 | sing | 1.09Å | 1.10Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C04 | H03 | sing | 1.09Å | 1.10Å | |
| C05 | H04 | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H08 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H09 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | H31 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| N02 | H38 | sing | 0.97Å | 1.00Å | |
| O03 | H39 | sing | 0.97Å | 0.95Å | |
| O08 | H40 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C16 | 115.8° | 109.5° |
| C02 | C01 | O03 | 106.8° | 109.4° |
| C01 | C02 | C08 | 114.1° | 109.5° |
| C01 | C02 | N02 | 109.4° | 109.5° |
| C02 | C01 | H01 | 108.1° | 109.5° |
| C01 | C02 | H02 | 108.0° | 109.5° |
| C16 | C01 | O03 | 108.5° | 109.5° |
| C01 | C16 | N01 | 113.4° | 109.5° |
| C16 | C01 | H01 | 108.0° | 109.5° |
| C01 | C16 | H18 | 108.5° | 109.5° |
| C01 | C16 | H17 | 108.5° | 109.5° |
| O03 | C01 | H01 | 109.5° | 109.5° |
| C01 | O03 | H39 | 109.5° | 114.0° |
| C08 | C02 | N02 | 108.4° | 109.5° |
| C02 | C08 | C19 | 112.7° | 109.5° |
| C08 | C02 | H02 | 107.9° | 109.4° |
| C02 | C08 | H10 | 108.6° | 109.5° |
| C02 | C08 | H09 | 108.6° | 109.5° |
| C02 | N02 | C03 | 125.2° | 120.0° |
| N02 | C02 | H02 | 109.0° | 109.4° |
| C02 | N02 | H38 | 117.4° | 120.0° |
| N02 | C03 | O04 | 127.2° | 120.0° |
| N02 | C03 | O05 | 107.3° | 120.0° |
| C03 | N02 | H38 | 117.4° | 120.0° |
| O04 | C03 | O05 | 125.6° | 120.0° |
| C03 | O05 | C04 | 119.6° | 117.0° |
| C05 | C04 | C17 | 100.4° | 104.2° |
| C05 | C04 | O05 | 106.3° | 110.5° |
| C04 | C05 | O06 | 104.0° | 104.8° |
| C05 | C04 | H03 | 111.7° | 110.5° |
| C04 | C05 | H04 | 110.9° | 110.4° |
| C04 | C05 | H05 | 110.8° | 110.4° |
| C17 | C04 | O05 | 113.5° | 110.5° |
| C04 | C17 | C06 | 103.2° | 104.6° |
| C04 | C17 | C18 | 118.6° | 108.8° |
| C04 | C17 | H19 | 110.6° | 112.8° |
| C17 | C04 | H03 | 111.2° | 110.5° |
| O05 | C04 | H03 | 113.0° | 110.5° |
| C05 | O06 | C06 | 107.7° | 106.0° |
| O06 | C05 | H04 | 110.8° | 110.3° |
| O06 | C05 | H05 | 110.8° | 110.4° |
| C17 | C06 | O06 | 106.2° | 104.1° |
| C17 | C06 | O07 | 108.7° | 104.8° |
| C06 | C17 | C18 | 102.5° | 104.0° |
| C06 | C17 | H19 | 110.4° | 113.1° |
| C17 | C06 | H06 | 108.7° | 112.6° |
| O06 | C06 | O07 | 111.6° | 108.3° |
| O06 | C06 | H06 | 110.4° | 113.3° |
| C06 | O07 | C07 | 109.6° | 105.6° |
| O07 | C06 | H06 | 111.0° | 113.0° |
| C18 | C07 | O07 | 105.3° | 104.8° |
| C07 | C18 | C17 | 102.9° | 104.2° |
| C18 | C07 | H07 | 110.5° | 110.4° |
| C18 | C07 | H08 | 110.5° | 110.4° |
| C07 | C18 | H20 | 111.1° | 110.5° |
| C07 | C18 | H21 | 111.1° | 110.5° |
| O07 | C07 | H07 | 110.5° | 110.4° |
| O07 | C07 | H08 | 110.5° | 110.4° |
| C08 | C19 | C20 | 120.7° | 120.0° |
| C08 | C19 | C24 | 119.4° | 120.0° |
| C19 | C08 | H10 | 108.7° | 109.4° |
| C19 | C08 | H09 | 108.7° | 109.5° |
| C10 | C09 | C14 | 119.5° | 120.0° |
| C10 | C09 | C30 | 120.8° | 120.0° |
| C09 | C10 | C11 | 120.5° | 120.0° |
| C09 | C10 | H11 | 119.7° | 120.0° |
| C14 | C09 | C30 | 119.8° | 120.0° |
| C09 | C14 | C13 | 120.7° | 120.0° |
| C09 | C14 | H14 | 119.7° | 119.9° |
| C09 | C30 | C25 | 109.7° | 109.4° |
| C09 | C30 | O08 | 113.0° | 109.5° |
| C09 | C30 | H37 | 108.8° | 109.4° |
| C10 | C11 | C12 | 119.2° | 120.0° |
| C11 | C10 | H11 | 119.8° | 120.0° |
| C10 | C11 | H12 | 120.4° | 120.0° |
| C11 | C12 | C13 | 121.3° | 120.0° |
| C11 | C12 | S01 | 119.7° | 120.0° |
| C12 | C11 | H12 | 120.4° | 120.0° |
| C13 | C12 | S01 | 118.9° | 120.1° |
| C12 | C13 | C14 | 118.9° | 120.1° |
| C12 | C13 | H13 | 120.5° | 120.0° |
| C12 | S01 | N01 | 105.6° | 107.2° |
| C12 | S01 | O01 | 107.3° | 106.4° |
| C12 | S01 | O02 | 107.6° | 106.4° |
| C14 | C13 | H13 | 120.6° | 120.0° |
| C13 | C14 | H14 | 119.7° | 120.1° |
| C27 | C15 | N01 | 112.4° | 109.5° |
| C15 | C27 | C28 | 110.7° | 109.5° |
| C15 | C27 | C29 | 110.3° | 109.5° |
| C27 | C15 | H16 | 108.7° | 109.5° |
| C27 | C15 | H15 | 108.7° | 109.4° |
| C15 | C27 | H31 | 107.4° | 109.5° |
| C15 | N01 | C16 | 116.8° | 120.0° |
| C15 | N01 | S01 | 117.5° | 120.0° |
| N01 | C15 | H16 | 108.7° | 109.5° |
| N01 | C15 | H15 | 108.7° | 109.5° |
| C16 | N01 | S01 | 119.1° | 120.0° |
| N01 | C16 | H18 | 108.5° | 109.5° |
| N01 | C16 | H17 | 108.5° | 109.5° |
| C18 | C17 | H19 | 110.7° | 112.9° |
| C17 | C18 | H20 | 111.1° | 110.5° |
| C17 | C18 | H21 | 111.1° | 110.5° |
| C20 | C19 | C24 | 119.9° | 120.1° |
| C19 | C20 | C21 | 118.7° | 120.0° |
| C19 | C20 | H22 | 120.6° | 120.0° |
| C19 | C24 | C23 | 119.0° | 120.0° |
| C19 | C24 | H24 | 120.5° | 120.0° |
| C20 | C21 | C22 | 122.9° | 120.0° |
| C20 | C21 | F01 | 118.8° | 120.0° |
| C21 | C20 | H22 | 120.7° | 120.1° |
| C22 | C21 | F01 | 118.3° | 120.0° |
| C21 | C22 | C23 | 116.4° | 119.9° |
| C21 | C22 | H23 | 121.8° | 120.0° |
| C22 | C23 | C24 | 123.1° | 120.0° |
| C22 | C23 | F02 | 119.4° | 119.9° |
| C23 | C22 | H23 | 121.8° | 120.1° |
| C24 | C23 | F02 | 117.5° | 120.0° |
| C23 | C24 | H24 | 120.5° | 120.0° |
| C25 | C30 | O08 | 106.5° | 109.5° |
| C30 | C25 | H27 | 109.5° | 109.5° |
| C30 | C25 | H25 | 109.5° | 109.5° |
| C30 | C25 | H26 | 109.5° | 109.5° |
| C25 | C30 | H37 | 108.7° | 109.5° |
| C26 | C28 | C27 | 116.3° | 109.5° |
| C28 | C26 | H29 | 109.5° | 109.5° |
| C28 | C26 | H30 | 109.4° | 109.4° |
| C28 | C26 | H28 | 109.5° | 109.5° |
| C26 | C28 | H32 | 107.8° | 109.4° |
| C26 | C28 | H33 | 107.8° | 109.5° |
| C28 | C27 | C29 | 113.4° | 109.5° |
| C27 | C28 | H32 | 107.7° | 109.5° |
| C27 | C28 | H33 | 107.7° | 109.4° |
| C28 | C27 | H31 | 107.3° | 109.5° |
| C29 | C27 | H31 | 107.5° | 109.4° |
| C27 | C29 | H34 | 109.5° | 109.4° |
| C27 | C29 | H35 | 109.4° | 109.5° |
| C27 | C29 | H36 | 109.5° | 109.5° |
| O08 | C30 | H37 | 110.0° | 109.5° |
| C30 | O08 | H40 | 109.5° | 114.0° |
| N01 | S01 | O01 | 108.3° | 106.4° |
| N01 | S01 | O02 | 104.8° | 106.4° |
| O01 | S01 | O02 | 122.2° | 123.1° |
| H16 | C15 | H15 | 109.5° | 109.5° |
| H29 | C26 | H30 | 109.4° | 109.5° |
| H29 | C26 | H28 | 109.5° | 109.5° |
| H30 | C26 | H28 | 109.5° | 109.5° |
| H32 | C28 | H33 | 109.4° | 109.5° |
| H04 | C05 | H05 | 109.5° | 110.5° |
| H07 | C07 | H08 | 109.5° | 110.5° |
| H10 | C08 | H09 | 109.5° | 109.5° |
| H18 | C16 | H17 | 109.5° | 109.4° |
| H20 | C18 | H21 | 109.5° | 110.5° |
| H27 | C25 | H25 | 109.5° | 109.5° |
| H27 | C25 | H26 | 109.4° | 109.5° |
| H25 | C25 | H26 | 109.4° | 109.4° |
| H34 | C29 | H35 | 109.5° | 109.5° |
| H34 | C29 | H36 | 109.5° | 109.4° |
| H35 | C29 | H36 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C16 | O03 | 120.0° | 120.0° |
| C02 | C01 | C16 | H01 | 121.3° | 120.0° |
| C02 | C01 | O03 | H01 | 116.8° | 120.0° |
| C01 | C02 | C08 | N02 | 122.2° | 120.0° |
| C01 | C02 | C08 | H02 | 119.9° | 120.0° |
| C01 | C02 | N02 | H02 | 117.9° | 120.0° |
| C01 | C02 | N02 | C03 | 109.0° | 155.0° |
| C01 | C02 | C08 | C19 | 179.2° | 175.0° |
| C02 | C01 | C16 | N01 | 64.8° | 175.0° |
| C01 | C02 | C08 | H10 | 60.3° | 65.0° |
| C01 | C02 | C08 | H09 | 58.7° | 55.0° |
| C02 | C01 | C16 | H18 | 55.8° | 55.0° |
| C02 | C01 | C16 | H17 | 174.6° | 65.0° |
| C01 | C02 | N02 | H38 | 71.0° | 25.0° |
| C02 | C01 | O03 | H39 | 180.0° | 60.0° |
| C16 | C01 | O03 | H01 | 117.7° | 120.0° |
| C16 | C01 | C02 | C08 | 73.1° | 65.0° |
| C16 | C01 | C02 | N02 | 165.3° | 175.0° |
| C01 | C16 | N01 | C15 | 108.6° | 85.0° |
| C01 | C16 | N01 | H18 | 120.6° | 120.0° |
| C01 | C16 | N01 | H17 | 120.6° | 120.0° |
| C01 | C16 | N01 | S01 | 100.5° | 95.0° |
| C16 | C01 | C02 | H02 | 46.8° | 55.0° |
| C01 | C16 | H18 | H17 | 118.2° | 120.0° |
| C16 | C01 | O03 | H39 | 54.5° | 60.0° |
| O03 | C01 | C02 | C08 | 47.9° | 55.0° |
| O03 | C01 | C02 | N02 | 73.7° | 65.0° |
| O03 | C01 | C16 | N01 | 175.2° | 65.0° |
| O03 | C01 | C02 | H02 | 167.8° | 175.0° |
| O03 | C01 | C16 | H18 | 64.3° | 175.0° |
| O03 | C01 | C16 | H17 | 54.5° | 55.0° |
| C08 | C02 | N02 | H02 | 117.2° | 120.0° |
| C08 | C02 | N02 | C03 | 126.1° | 85.0° |
| C02 | C08 | C19 | H10 | 120.5° | 120.0° |
| C02 | C08 | C19 | H09 | 120.5° | 120.0° |
| C02 | C08 | C19 | C20 | 115.9° | 90.0° |
| C02 | C08 | C19 | C24 | 64.0° | 90.1° |
| C08 | C02 | C01 | H01 | 165.6° | 175.0° |
| C02 | C08 | H10 | H09 | 118.5° | 120.0° |
| C08 | C02 | N02 | H38 | 53.9° | 95.0° |
| C02 | N02 | C03 | H38 | 180.0° | 180.0° |
| C02 | N02 | C03 | O04 | 7.4° | 0.1° |
| C02 | N02 | C03 | O05 | 172.8° | 180.0° |
| N02 | C02 | C08 | C19 | 58.7° | 65.0° |
| N02 | C02 | C01 | H01 | 44.0° | 55.0° |
| N02 | C02 | C08 | H10 | 61.8° | 55.0° |
| N02 | C02 | C08 | H09 | 179.2° | 175.0° |
| N02 | C03 | O04 | O05 | 179.8° | 180.0° |
| N02 | C03 | O05 | C04 | 165.6° | 180.0° |
| C03 | N02 | C02 | H02 | 8.9° | 35.0° |
| O04 | C03 | O05 | C04 | 14.2° | 0.0° |
| O04 | C03 | N02 | H38 | 172.6° | 180.0° |
| C03 | O05 | C04 | C05 | 158.4° | 91.4° |
| C03 | O05 | C04 | C17 | 92.2° | 153.8° |
| C03 | O05 | C04 | H03 | 35.6° | 31.2° |
| O05 | C03 | N02 | H38 | 7.2° | 0.0° |
| C05 | C04 | C17 | O05 | 113.0° | 118.7° |
| C05 | C04 | C17 | H03 | 118.3° | 118.7° |
| C05 | C04 | O05 | H03 | 122.8° | 122.6° |
| C04 | C05 | O06 | H04 | 119.2° | 118.8° |
| C04 | C05 | O06 | H05 | 119.1° | 118.8° |
| C05 | C04 | C17 | C06 | 29.3° | 1.1° |
| C04 | C05 | O06 | C06 | 40.1° | 40.3° |
| C05 | C04 | C17 | C18 | 141.7° | 109.6° |
| C05 | C04 | C17 | H19 | 88.8° | 124.4° |
| C04 | C05 | H04 | H05 | 122.5° | 122.4° |
| C17 | C04 | O05 | H03 | 127.8° | 122.6° |
| C17 | C04 | C05 | O06 | 42.5° | 24.5° |
| C04 | C17 | C06 | C18 | 123.8° | 114.1° |
| C04 | C17 | C06 | H19 | 118.3° | 123.2° |
| C04 | C17 | C06 | O06 | 7.3° | 22.4° |
| C04 | C17 | C06 | O07 | 112.9° | 91.3° |
| C04 | C17 | C18 | C07 | 86.4° | 112.1° |
| C04 | C17 | C18 | H19 | 129.5° | 126.0° |
| C17 | C04 | C05 | H04 | 76.6° | 143.2° |
| C17 | C04 | C05 | H05 | 161.6° | 94.4° |
| C04 | C17 | C06 | H06 | 126.1° | 145.5° |
| C04 | C17 | C18 | H20 | 154.7° | 6.6° |
| C04 | C17 | C18 | H21 | 32.6° | 129.2° |
| O05 | C04 | C05 | O06 | 75.8° | 143.2° |
| O05 | C04 | C17 | C06 | 83.6° | 119.7° |
| O05 | C04 | C17 | C18 | 28.7° | 9.1° |
| O05 | C04 | C17 | H19 | 158.3° | 116.9° |
| O05 | C04 | C05 | H04 | 165.0° | 98.1° |
| O05 | C04 | C05 | H05 | 43.3° | 24.3° |
| C05 | O06 | C06 | C17 | 20.0° | 39.2° |
| C05 | O06 | C06 | O07 | 138.3° | 71.8° |
| O06 | C05 | C04 | H03 | 160.5° | 94.2° |
| O06 | C05 | H04 | H05 | 122.5° | 122.3° |
| C05 | O06 | C06 | H06 | 97.7° | 161.9° |
| C17 | C06 | O06 | O07 | 118.3° | 111.1° |
| C17 | C06 | O06 | H06 | 117.7° | 122.7° |
| C17 | C06 | O07 | H06 | 119.6° | 123.0° |
| C06 | C17 | C18 | C07 | 26.4° | 1.1° |
| C17 | C06 | O07 | C07 | 10.6° | 39.7° |
| C06 | C17 | C18 | H19 | 117.8° | 122.9° |
| C06 | C17 | C04 | H03 | 147.7° | 117.6° |
| C06 | C17 | C18 | H20 | 92.5° | 117.6° |
| C06 | C17 | C18 | H21 | 145.3° | 119.8° |
| O06 | C06 | O07 | H06 | 123.6° | 126.4° |
| O06 | C06 | O07 | C07 | 106.2° | 150.4° |
| O06 | C06 | C17 | C18 | 131.0° | 136.4° |
| O06 | C06 | C17 | H19 | 111.0° | 100.8° |
| C06 | O06 | C05 | H04 | 79.1° | 159.1° |
| C06 | O06 | C05 | H05 | 159.2° | 78.6° |
| C06 | O07 | C07 | C18 | 28.2° | 40.5° |
| O07 | C06 | C17 | C18 | 10.8° | 22.8° |
| O07 | C06 | C17 | H19 | 128.8° | 145.5° |
| C06 | O07 | C07 | H07 | 91.2° | 159.4° |
| C06 | O07 | C07 | H08 | 147.5° | 78.3° |
| C18 | C07 | O07 | H07 | 119.3° | 118.8° |
| C18 | C07 | O07 | H08 | 119.3° | 118.8° |
| C07 | C18 | C17 | H20 | 118.9° | 118.7° |
| C07 | C18 | C17 | H21 | 118.9° | 118.7° |
| C07 | C18 | C17 | H19 | 144.2° | 121.8° |
| C18 | C07 | H07 | H08 | 121.9° | 122.3° |
| C07 | C18 | H20 | H21 | 123.0° | 122.6° |
| O07 | C07 | C18 | C17 | 33.7° | 24.6° |
| C07 | O07 | C06 | H06 | 130.2° | 83.2° |
| O07 | C07 | H07 | H08 | 122.0° | 122.3° |
| O07 | C07 | C18 | H20 | 85.2° | 94.1° |
| O07 | C07 | C18 | H21 | 152.7° | 143.3° |
| C08 | C19 | C20 | C24 | 179.9° | 179.9° |
| C08 | C19 | C20 | C21 | 179.8° | 180.0° |
| C08 | C19 | C24 | C23 | 179.9° | 179.4° |
| C08 | C19 | C20 | H22 | 0.2° | 0.3° |
| C08 | C19 | C24 | H24 | 0.0° | 0.0° |
| C19 | C08 | C02 | H02 | 59.3° | 55.0° |
| C19 | C08 | H10 | H09 | 118.5° | 120.0° |
| C10 | C09 | C14 | C30 | 179.2° | 179.9° |
| C09 | C10 | C11 | H11 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.5° | 0.3° |
| C10 | C09 | C14 | C13 | 0.6° | 0.6° |
| C10 | C09 | C30 | C25 | 107.5° | 100.0° |
| C10 | C09 | C30 | O08 | 133.8° | 140.0° |
| C09 | C10 | C11 | H12 | 179.5° | 179.7° |
| C10 | C09 | C14 | H14 | 179.4° | 179.7° |
| C10 | C09 | C30 | H37 | 11.3° | 19.9° |
| C14 | C09 | C10 | C11 | 0.6° | 0.0° |
| C09 | C14 | C13 | C12 | 0.5° | 0.9° |
| C09 | C14 | C13 | H14 | 180.0° | 179.1° |
| C14 | C09 | C30 | C25 | 71.7° | 80.0° |
| C14 | C09 | C30 | O08 | 47.0° | 40.0° |
| C14 | C09 | C10 | H11 | 179.5° | 179.7° |
| C09 | C14 | C13 | H13 | 179.5° | 180.0° |
| C14 | C09 | C30 | H37 | 169.5° | 160.0° |
| C30 | C09 | C10 | C11 | 179.8° | 179.9° |
| C30 | C09 | C14 | C13 | 179.8° | 179.3° |
| C09 | C30 | C25 | O08 | 122.6° | 120.0° |
| C09 | C30 | C25 | H37 | 118.9° | 119.9° |
| C09 | C30 | O08 | H37 | 121.8° | 120.0° |
| C30 | C09 | C10 | H11 | 0.3° | 0.3° |
| C30 | C09 | C14 | H14 | 0.2° | 0.3° |
| C09 | C30 | C25 | H27 | 180.0° | 60.0° |
| C09 | C30 | C25 | H25 | 60.0° | 180.0° |
| C09 | C30 | C25 | H26 | 60.0° | 60.0° |
| C09 | C30 | O08 | H40 | 180.0° | 60.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | S01 | 179.8° | 180.0° |
| C11 | C12 | C13 | S01 | 179.4° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.6° |
| C11 | C12 | S01 | N01 | 112.8° | 84.0° |
| C11 | C12 | S01 | O01 | 131.9° | 162.5° |
| C11 | C12 | S01 | O02 | 1.3° | 29.6° |
| C12 | C11 | C10 | H11 | 179.5° | 180.0° |
| C11 | C12 | C13 | H13 | 179.5° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.1° |
| C13 | C12 | S01 | N01 | 66.7° | 96.0° |
| C13 | C12 | S01 | O01 | 48.7° | 17.5° |
| C13 | C12 | S01 | O02 | 178.2° | 150.4° |
| C13 | C12 | C11 | H12 | 179.6° | 180.0° |
| C12 | C13 | C14 | H14 | 179.5° | 180.0° |
| S01 | C12 | C13 | C14 | 179.9° | 179.4° |
| C12 | S01 | N01 | C15 | 52.4° | 94.3° |
| C12 | S01 | N01 | C16 | 98.2° | 85.8° |
| C12 | S01 | N01 | O01 | 114.7° | 113.5° |
| C12 | S01 | N01 | O02 | 113.5° | 113.6° |
| C12 | S01 | O01 | O02 | 124.8° | 122.9° |
| S01 | C12 | C13 | H13 | 0.1° | 0.3° |
| S01 | C12 | C11 | H12 | 0.2° | 0.0° |
| C27 | C15 | N01 | H16 | 120.4° | 120.0° |
| C27 | C15 | N01 | H15 | 120.5° | 119.9° |
| C27 | C15 | N01 | C16 | 77.3° | 65.6° |
| C15 | C27 | C28 | C26 | 84.1° | 175.0° |
| C15 | C27 | C28 | C29 | 124.5° | 120.1° |
| C15 | C27 | C28 | H31 | 117.0° | 120.0° |
| C15 | C27 | C29 | H31 | 116.8° | 120.0° |
| C27 | C15 | N01 | S01 | 131.3° | 114.5° |
| C27 | C15 | H16 | H15 | 118.6° | 120.0° |
| C15 | C27 | C28 | H32 | 154.9° | 55.0° |
| C15 | C27 | C28 | H33 | 36.9° | 65.0° |
| C15 | C27 | C29 | H34 | 180.0° | 54.0° |
| C15 | C27 | C29 | H35 | 60.0° | 174.0° |
| C15 | C27 | C29 | H36 | 60.0° | 66.0° |
| C15 | N01 | C16 | S01 | 150.9° | 180.0° |
| N01 | C15 | C27 | C28 | 179.2° | 175.4° |
| N01 | C15 | C27 | C29 | 52.9° | 64.6° |
| C15 | N01 | S01 | O01 | 167.1° | 19.2° |
| C15 | N01 | S01 | O02 | 61.1° | 152.1° |
| N01 | C15 | H16 | H15 | 118.6° | 120.0° |
| C15 | N01 | C16 | H18 | 130.8° | 35.0° |
| C15 | N01 | C16 | H17 | 12.0° | 155.0° |
| N01 | C15 | C27 | H31 | 63.9° | 55.4° |
| C16 | N01 | S01 | O01 | 16.4° | 160.7° |
| C16 | N01 | S01 | O02 | 148.3° | 27.8° |
| C16 | N01 | C15 | H16 | 43.1° | 54.5° |
| C16 | N01 | C15 | H15 | 162.2° | 174.5° |
| N01 | C16 | C01 | H01 | 56.5° | 55.0° |
| N01 | C16 | H18 | H17 | 118.2° | 120.0° |
| C18 | C17 | C04 | H03 | 100.0° | 131.8° |
| C18 | C17 | C06 | H06 | 110.2° | 100.5° |
| C17 | C18 | C07 | H07 | 85.6° | 143.4° |
| C17 | C18 | C07 | H08 | 153.0° | 94.2° |
| C17 | C18 | H20 | H21 | 123.1° | 122.6° |
| C19 | C20 | C21 | H22 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.2° | 0.3° |
| C19 | C20 | C21 | F01 | 180.0° | 179.8° |
| C20 | C19 | C24 | C23 | 0.0° | 0.6° |
| C20 | C19 | C24 | H24 | 179.9° | 179.9° |
| C20 | C19 | C08 | H10 | 4.5° | 30.0° |
| C20 | C19 | C08 | H09 | 123.6° | 150.0° |
| C24 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C24 | C23 | C22 | 0.1° | 0.9° |
| C19 | C24 | C23 | H24 | 180.0° | 179.4° |
| C19 | C24 | C23 | F02 | 179.8° | 179.7° |
| C24 | C19 | C20 | H22 | 179.9° | 179.7° |
| C24 | C19 | C08 | H10 | 175.6° | 149.9° |
| C24 | C19 | C08 | H09 | 56.5° | 29.9° |
| C20 | C21 | C22 | F01 | 179.7° | 179.9° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C20 | C21 | C22 | H23 | 179.8° | 180.0° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.6° |
| C21 | C22 | C23 | F02 | 179.9° | 180.0° |
| C22 | C21 | C20 | H22 | 179.8° | 180.0° |
| F01 | C21 | C22 | C23 | 179.9° | 179.9° |
| F01 | C21 | C20 | H22 | 0.0° | 0.1° |
| F01 | C21 | C22 | H23 | 0.1° | 0.0° |
| C22 | C23 | C24 | F02 | 179.9° | 179.4° |
| C22 | C23 | C24 | H24 | 179.9° | 179.6° |
| C24 | C23 | C22 | H23 | 180.0° | 179.4° |
| F02 | C23 | C22 | H23 | 0.1° | 0.0° |
| F02 | C23 | C24 | H24 | 0.2° | 0.2° |
| C25 | C30 | O08 | H37 | 117.6° | 120.0° |
| C30 | C25 | H27 | H25 | 120.0° | 120.0° |
| C30 | C25 | H27 | H26 | 120.0° | 120.0° |
| C30 | C25 | H25 | H26 | 120.0° | 120.0° |
| C25 | C30 | O08 | H40 | 59.4° | 60.0° |
| C26 | C28 | C27 | H32 | 121.0° | 120.0° |
| C26 | C28 | C27 | H33 | 121.0° | 120.0° |
| C26 | C28 | C27 | C29 | 40.4° | 65.0° |
| C28 | C26 | H29 | H30 | 120.0° | 120.0° |
| C28 | C26 | H29 | H28 | 120.0° | 120.0° |
| C28 | C26 | H30 | H28 | 120.0° | 120.0° |
| C26 | C28 | H32 | H33 | 116.9° | 120.0° |
| C26 | C28 | C27 | H31 | 158.9° | 54.9° |
| C28 | C27 | C29 | H31 | 118.4° | 119.9° |
| C28 | C27 | C15 | H16 | 60.4° | 55.4° |
| C28 | C27 | C15 | H15 | 58.7° | 64.7° |
| C27 | C28 | C26 | H29 | 180.0° | 60.0° |
| C27 | C28 | C26 | H30 | 60.0° | 60.0° |
| C27 | C28 | C26 | H28 | 60.0° | 180.0° |
| C27 | C28 | H32 | H33 | 116.8° | 120.0° |
| C28 | C27 | C29 | H34 | 55.2° | 66.1° |
| C28 | C27 | C29 | H35 | 175.2° | 54.0° |
| C28 | C27 | C29 | H36 | 64.8° | 174.0° |
| C29 | C27 | C15 | H16 | 173.3° | 175.4° |
| C29 | C27 | C15 | H15 | 67.6° | 55.3° |
| C29 | C27 | C28 | H32 | 80.6° | 175.0° |
| C29 | C27 | C28 | H33 | 161.4° | 55.1° |
| C27 | C29 | H34 | H35 | 120.0° | 120.0° |
| C27 | C29 | H34 | H36 | 120.0° | 119.9° |
| C27 | C29 | H35 | H36 | 120.0° | 120.0° |
| O08 | C30 | C25 | H27 | 57.3° | 60.0° |
| O08 | C30 | C25 | H25 | 177.4° | 60.0° |
| O08 | C30 | C25 | H26 | 62.7° | 180.0° |
| N01 | S01 | O01 | O02 | 121.7° | 123.0° |
| S01 | N01 | C15 | H16 | 108.2° | 125.5° |
| S01 | N01 | C15 | H15 | 10.9° | 5.5° |
| S01 | N01 | C16 | H18 | 20.0° | 145.0° |
| S01 | N01 | C16 | H17 | 138.9° | 25.0° |
| H11 | C10 | C11 | H12 | 0.5° | 0.0° |
| H13 | C13 | C14 | H14 | 0.5° | 0.9° |
| H16 | C15 | C27 | H31 | 56.5° | 64.6° |
| H15 | C15 | C27 | H31 | 175.6° | 175.3° |
| H19 | C17 | C04 | H03 | 29.6° | 5.7° |
| H19 | C17 | C06 | H06 | 7.8° | 22.3° |
| H19 | C17 | C18 | H20 | 25.2° | 119.4° |
| H19 | C17 | C18 | H21 | 96.9° | 3.1° |
| H29 | C26 | H30 | H28 | 120.0° | 120.1° |
| H29 | C26 | C28 | H32 | 59.0° | 60.0° |
| H29 | C26 | C28 | H33 | 59.0° | 180.0° |
| H30 | C26 | C28 | H32 | 61.0° | 180.0° |
| H30 | C26 | C28 | H33 | 179.0° | 60.0° |
| H28 | C26 | C28 | H32 | 179.0° | 60.0° |
| H28 | C26 | C28 | H33 | 61.0° | 59.9° |
| H32 | C28 | C27 | H31 | 37.9° | 65.0° |
| H33 | C28 | C27 | H31 | 80.1° | 175.0° |
| H01 | C01 | C02 | H02 | 74.5° | 65.0° |
| H01 | C01 | C16 | H18 | 177.1° | 65.0° |
| H01 | C01 | C16 | H17 | 64.1° | 175.0° |
| H01 | C01 | O03 | H39 | 63.2° | 180.0° |
| H02 | C02 | C08 | H10 | 179.8° | 174.9° |
| H02 | C02 | C08 | H09 | 61.2° | 65.0° |
| H02 | C02 | N02 | H38 | 171.1° | 145.0° |
| H03 | C04 | C05 | H04 | 41.4° | 24.5° |
| H03 | C04 | C05 | H05 | 80.4° | 147.0° |
| H07 | C07 | C18 | H20 | 155.4° | 24.7° |
| H07 | C07 | C18 | H21 | 33.3° | 97.8° |
| H08 | C07 | C18 | H20 | 34.1° | 147.1° |
| H08 | C07 | C18 | H21 | 88.0° | 24.5° |
| H27 | C25 | H25 | H26 | 120.0° | 120.0° |
| H27 | C25 | C30 | H37 | 61.1° | 179.9° |
| H25 | C25 | C30 | H37 | 58.9° | 60.0° |
| H26 | C25 | C30 | H37 | 178.9° | 59.9° |
| H31 | C27 | C29 | H34 | 63.2° | 174.0° |
| H31 | C27 | C29 | H35 | 56.8° | 66.0° |
| H31 | C27 | C29 | H36 | 176.8° | 54.1° |
| H34 | C29 | H35 | H36 | 120.0° | 120.0° |
| H37 | C30 | O08 | H40 | 58.2° | 180.0° |
