QO1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 1.37Å | Aromatic |
| C01 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | F01 | sing | 1.35Å | 1.36Å | |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C07 | O11 | sing | 1.43Å | 1.39Å | |
| C08 | C09 | sing | 1.53Å | 1.56Å | |
| C09 | C10 | sing | 1.53Å | 1.45Å | |
| C10 | C11 | sing | 1.54Å | 1.37Å | |
| C11 | C12 | sing | 1.51Å | 1.66Å | |
| C11 | N01 | sing | 1.47Å | 1.31Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | O01 | sing | 1.36Å | 1.43Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | O01 | sing | 1.43Å | 1.41Å | |
| C18 | O05 | sing | 1.43Å | 1.40Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | O04 | sing | 1.43Å | 1.40Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | O03 | sing | 1.43Å | 1.40Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | O02 | sing | 1.43Å | 1.40Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C22 | O05 | sing | 1.43Å | 1.41Å | |
| C23 | O06 | doub | 1.21Å | 1.26Å | |
| C23 | O07 | sing | 1.34Å | 1.26Å | |
| C24 | N01 | sing | 1.36Å | 1.57Å | |
| C24 | O10 | doub | 1.21Å | 1.19Å | |
| C25 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | N01 | sing | 1.40Å | 1.47Å | |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.40Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.40Å | 1.39Å | Aromatic |
| C28 | C31 | sing | 1.43Å | 1.53Å | |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | trip | 1.17Å | 1.19Å | |
| C32 | C33 | sing | 1.47Å | 1.53Å | |
| C33 | N02 | sing | 1.46Å | 1.46Å | |
| C34 | S01 | sing | 1.81Å | 1.81Å | |
| N02 | S01 | sing | 1.66Å | 1.71Å | |
| O08 | S01 | doub | 1.42Å | 1.46Å | |
| O09 | S01 | doub | 1.42Å | 1.46Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H24 | sing | 1.08Å | 1.08Å | |
| C29 | H25 | sing | 1.08Å | 1.08Å | |
| C30 | H26 | sing | 1.08Å | 1.08Å | |
| C33 | H27 | sing | 1.09Å | 1.10Å | |
| C33 | H28 | sing | 1.09Å | 1.10Å | |
| C34 | H29 | sing | 1.09Å | 1.10Å | |
| C34 | H30 | sing | 1.09Å | 1.10Å | |
| C34 | H31 | sing | 1.09Å | 1.10Å | |
| N02 | H32 | sing | 0.97Å | 1.00Å | |
| O02 | H33 | sing | 0.97Å | 0.95Å | |
| O03 | H34 | sing | 0.97Å | 0.95Å | |
| O04 | H35 | sing | 0.97Å | 0.95Å | |
| O07 | H36 | sing | 0.97Å | 0.95Å | |
| O11 | H37 | sing | 0.97Å | 0.95Å | |
| C10 | C24 | sing | 1.52Å | 1.70Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C04 | 121.6° | 119.9° |
| C02 | C01 | F01 | 118.9° | 120.0° |
| C01 | C02 | C03 | 118.6° | 120.0° |
| C01 | C02 | H1 | 120.7° | 120.0° |
| C04 | C01 | F01 | 119.4° | 120.0° |
| C01 | C04 | C05 | 119.4° | 120.0° |
| C01 | C04 | H3 | 120.3° | 120.0° |
| C02 | C03 | C06 | 121.7° | 120.0° |
| C03 | C02 | H1 | 120.7° | 120.0° |
| C02 | C03 | H2 | 119.1° | 120.0° |
| C03 | C06 | C05 | 118.2° | 120.0° |
| C03 | C06 | C07 | 120.6° | 120.0° |
| C06 | C03 | H2 | 119.1° | 119.9° |
| C04 | C05 | C06 | 120.4° | 120.0° |
| C05 | C04 | H3 | 120.3° | 120.1° |
| C04 | C05 | H4 | 119.8° | 119.9° |
| C05 | C06 | C07 | 121.1° | 119.9° |
| C06 | C05 | H4 | 119.8° | 120.0° |
| C06 | C07 | C08 | 106.2° | 109.5° |
| C06 | C07 | O11 | 109.6° | 109.5° |
| C06 | C07 | H5 | 109.5° | 109.4° |
| C08 | C07 | O11 | 110.6° | 109.5° |
| C07 | C08 | C09 | 111.5° | 109.5° |
| C08 | C07 | H5 | 109.4° | 109.4° |
| C07 | C08 | H6 | 109.0° | 109.4° |
| C07 | C08 | H7 | 109.0° | 109.5° |
| O11 | C07 | H5 | 111.5° | 109.5° |
| C07 | O11 | H37 | 109.5° | 114.0° |
| C08 | C09 | C10 | 111.5° | 109.4° |
| C09 | C08 | H6 | 109.0° | 109.5° |
| C09 | C08 | H7 | 109.0° | 109.5° |
| C08 | C09 | H8 | 109.0° | 109.5° |
| C08 | C09 | H9 | 109.0° | 109.5° |
| C09 | C10 | C11 | 112.4° | 113.7° |
| C10 | C09 | H8 | 109.0° | 109.5° |
| C10 | C09 | H9 | 109.0° | 109.5° |
| C09 | C10 | H10 | 113.8° | 113.0° |
| C09 | C10 | C24 | 109.2° | 113.7° |
| C10 | C11 | C12 | 113.5° | 113.7° |
| C10 | C11 | N01 | 91.4° | 86.5° |
| C11 | C10 | H10 | 115.2° | 113.7° |
| C10 | C11 | H12 | 113.3° | 113.7° |
| C11 | C10 | C24 | 94.1° | 86.6° |
| C12 | C11 | N01 | 114.3° | 113.7° |
| C11 | C12 | C13 | 122.2° | 119.9° |
| C11 | C12 | C15 | 121.8° | 119.9° |
| C12 | C11 | H12 | 109.1° | 112.9° |
| C11 | N01 | C24 | 102.7° | 95.2° |
| C11 | N01 | C25 | 129.2° | 132.4° |
| N01 | C11 | H12 | 114.5° | 113.8° |
| C13 | C12 | C15 | 116.0° | 120.1° |
| C12 | C13 | C14 | 122.4° | 120.1° |
| C12 | C13 | H13 | 118.8° | 120.0° |
| C12 | C15 | C16 | 121.6° | 120.1° |
| C12 | C15 | H15 | 119.2° | 120.0° |
| C13 | C14 | C17 | 120.3° | 119.9° |
| C14 | C13 | H13 | 118.8° | 119.9° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C14 | C17 | C16 | 118.3° | 119.9° |
| C14 | C17 | O01 | 124.0° | 120.0° |
| C17 | C14 | H14 | 119.8° | 120.0° |
| C15 | C16 | C17 | 121.3° | 119.9° |
| C16 | C15 | H15 | 119.2° | 119.9° |
| C15 | C16 | H16 | 119.3° | 120.0° |
| C16 | C17 | O01 | 117.7° | 120.0° |
| C17 | C16 | H16 | 119.3° | 120.1° |
| C17 | O01 | C18 | 116.7° | 117.0° |
| C19 | C18 | O01 | 107.2° | 109.5° |
| C19 | C18 | O05 | 108.0° | 109.4° |
| C18 | C19 | C20 | 109.4° | 109.1° |
| C18 | C19 | O04 | 109.9° | 109.6° |
| C19 | C18 | H17 | 109.3° | 109.5° |
| C18 | C19 | H18 | 109.0° | 109.5° |
| O01 | C18 | O05 | 110.2° | 109.5° |
| O01 | C18 | H17 | 111.0° | 109.5° |
| C18 | O05 | C22 | 115.1° | 114.1° |
| O05 | C18 | H17 | 111.0° | 109.5° |
| C20 | C19 | O04 | 108.5° | 109.5° |
| C19 | C20 | C21 | 110.1° | 109.1° |
| C19 | C20 | O03 | 108.4° | 109.5° |
| C20 | C19 | H18 | 109.1° | 109.5° |
| C19 | C20 | H19 | 109.2° | 109.5° |
| O04 | C19 | H18 | 110.9° | 109.6° |
| C19 | O04 | H35 | 109.5° | 113.9° |
| C21 | C20 | O03 | 109.1° | 109.6° |
| C20 | C21 | C22 | 109.0° | 109.2° |
| C20 | C21 | O02 | 110.0° | 109.5° |
| C21 | C20 | H19 | 109.1° | 109.5° |
| C20 | C21 | H20 | 108.9° | 109.5° |
| O03 | C20 | H19 | 110.9° | 109.6° |
| C20 | O03 | H34 | 109.5° | 114.0° |
| C22 | C21 | O02 | 109.2° | 109.6° |
| C21 | C22 | C23 | 106.7° | 109.5° |
| C21 | C22 | O05 | 109.7° | 109.4° |
| C22 | C21 | H20 | 109.0° | 109.5° |
| C21 | C22 | H21 | 109.4° | 109.5° |
| O02 | C21 | H20 | 110.7° | 109.6° |
| C21 | O02 | H33 | 109.5° | 114.0° |
| C23 | C22 | O05 | 110.6° | 109.5° |
| C22 | C23 | O06 | 120.1° | 120.0° |
| C22 | C23 | O07 | 119.5° | 120.0° |
| C23 | C22 | H21 | 109.4° | 109.5° |
| O05 | C22 | H21 | 111.0° | 109.5° |
| O06 | C23 | O07 | 120.4° | 120.0° |
| C23 | O07 | H36 | 109.5° | 117.0° |
| N01 | C24 | O10 | 144.7° | 134.1° |
| C24 | N01 | C25 | 128.0° | 132.4° |
| N01 | C24 | C10 | 71.8° | 91.7° |
| O10 | C24 | C10 | 143.5° | 134.2° |
| C26 | C25 | C30 | 119.9° | 120.2° |
| C26 | C25 | N01 | 119.3° | 119.9° |
| C25 | C26 | C27 | 120.8° | 120.0° |
| C25 | C26 | H23 | 119.6° | 120.0° |
| C30 | C25 | N01 | 120.7° | 119.9° |
| C25 | C30 | C29 | 119.6° | 120.0° |
| C25 | C30 | H26 | 120.2° | 119.9° |
| C26 | C27 | C28 | 119.3° | 120.0° |
| C27 | C26 | H23 | 119.6° | 120.0° |
| C26 | C27 | H24 | 120.3° | 120.0° |
| C27 | C28 | C29 | 120.3° | 119.8° |
| C27 | C28 | C31 | 119.4° | 120.1° |
| C28 | C27 | H24 | 120.4° | 120.0° |
| C29 | C28 | C31 | 120.2° | 120.1° |
| C28 | C29 | C30 | 120.0° | 120.0° |
| C28 | C29 | H25 | 120.0° | 120.0° |
| C28 | C31 | C32 | 179.0° | 180.0° |
| C30 | C29 | H25 | 120.0° | 120.0° |
| C29 | C30 | H26 | 120.2° | 120.0° |
| C31 | C32 | C33 | 177.8° | 180.0° |
| C32 | C33 | N02 | 108.9° | 109.5° |
| C32 | C33 | H27 | 109.6° | 109.5° |
| C32 | C33 | H28 | 109.6° | 109.5° |
| C33 | N02 | S01 | 119.9° | 120.0° |
| N02 | C33 | H27 | 109.6° | 109.5° |
| N02 | C33 | H28 | 109.6° | 109.5° |
| C33 | N02 | H32 | 106.8° | 120.0° |
| C34 | S01 | N02 | 109.2° | 104.4° |
| C34 | S01 | O08 | 110.3° | 110.5° |
| C34 | S01 | O09 | 111.4° | 110.5° |
| S01 | C34 | H29 | 109.5° | 109.5° |
| S01 | C34 | H30 | 109.5° | 109.5° |
| S01 | C34 | H31 | 109.5° | 109.5° |
| N02 | S01 | O08 | 111.4° | 104.3° |
| N02 | S01 | O09 | 111.9° | 104.3° |
| S01 | N02 | H32 | 106.8° | 120.0° |
| O08 | S01 | O09 | 102.4° | 121.1° |
| H6 | C08 | H7 | 109.5° | 109.4° |
| H8 | C09 | H9 | 109.4° | 109.5° |
| H10 | C10 | C24 | 110.2° | 113.7° |
| H27 | C33 | H28 | 109.5° | 109.4° |
| H29 | C34 | H30 | 109.5° | 109.4° |
| H29 | C34 | H31 | 109.5° | 109.5° |
| H30 | C34 | H31 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C04 | F01 | 179.9° | 179.7° |
| C01 | C02 | C03 | H1 | 180.0° | 179.9° |
| C01 | C02 | C03 | C06 | 0.2° | 0.0° |
| C02 | C01 | C04 | C05 | 0.0° | 0.0° |
| C01 | C02 | C03 | H2 | 179.8° | 180.0° |
| C02 | C01 | C04 | H3 | 180.0° | 180.0° |
| C04 | C01 | C02 | C03 | 0.0° | 0.1° |
| C01 | C04 | C05 | H3 | 180.0° | 180.0° |
| C01 | C04 | C05 | C06 | 0.2° | 0.0° |
| C04 | C01 | C02 | H1 | 179.9° | 180.0° |
| C01 | C04 | C05 | H4 | 179.8° | 180.0° |
| F01 | C01 | C02 | C03 | 179.9° | 179.7° |
| F01 | C01 | C04 | C05 | 179.9° | 179.7° |
| F01 | C01 | C02 | H1 | 0.2° | 0.2° |
| F01 | C01 | C04 | H3 | 0.1° | 0.3° |
| C02 | C03 | C06 | H2 | 180.0° | 180.0° |
| C02 | C03 | C06 | C05 | 0.4° | 0.0° |
| C02 | C03 | C06 | C07 | 179.8° | 180.0° |
| C03 | C06 | C05 | C04 | 0.4° | 0.0° |
| C03 | C06 | C05 | C07 | 179.4° | 179.9° |
| C03 | C06 | C07 | C08 | 129.1° | 94.9° |
| C03 | C06 | C07 | O11 | 111.4° | 145.0° |
| C06 | C03 | C02 | H1 | 179.8° | 180.0° |
| C03 | C06 | C05 | H4 | 179.6° | 180.0° |
| C03 | C06 | C07 | H5 | 11.2° | 25.0° |
| C04 | C05 | C06 | H4 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 179.8° | 180.0° |
| C05 | C06 | C07 | C08 | 50.2° | 85.0° |
| C05 | C06 | C07 | O11 | 69.3° | 35.0° |
| C05 | C06 | C03 | H2 | 179.6° | 180.0° |
| C06 | C05 | C04 | H3 | 179.8° | 180.0° |
| C05 | C06 | C07 | H5 | 168.2° | 155.1° |
| C06 | C07 | C08 | O11 | 118.8° | 120.1° |
| C06 | C07 | C08 | H5 | 118.0° | 119.9° |
| C06 | C07 | O11 | H5 | 121.4° | 120.0° |
| C06 | C07 | C08 | C09 | 154.9° | 175.0° |
| C07 | C06 | C03 | H2 | 0.2° | 0.0° |
| C07 | C06 | C05 | H4 | 0.2° | 0.0° |
| C06 | C07 | C08 | H6 | 84.8° | 65.1° |
| C06 | C07 | C08 | H7 | 34.6° | 54.9° |
| C06 | C07 | O11 | H37 | 180.0° | 60.0° |
| C08 | C07 | O11 | H5 | 121.9° | 120.0° |
| C07 | C08 | C09 | H6 | 120.3° | 120.0° |
| C07 | C08 | C09 | H7 | 120.3° | 120.1° |
| C07 | C08 | C09 | C10 | 30.1° | 180.0° |
| C07 | C08 | H6 | H7 | 119.1° | 120.0° |
| C07 | C08 | C09 | H8 | 90.2° | 60.0° |
| C07 | C08 | C09 | H9 | 150.5° | 60.0° |
| C08 | C07 | O11 | H37 | 63.3° | 60.1° |
| O11 | C07 | C08 | C09 | 86.3° | 65.0° |
| O11 | C07 | C08 | H6 | 34.0° | 55.0° |
| O11 | C07 | C08 | H7 | 153.4° | 175.0° |
| C08 | C09 | C10 | H8 | 120.3° | 120.0° |
| C08 | C09 | C10 | H9 | 120.3° | 120.0° |
| C08 | C09 | C10 | C11 | 97.2° | 175.0° |
| C09 | C08 | C07 | H5 | 36.8° | 55.0° |
| C09 | C08 | H6 | H7 | 119.1° | 120.0° |
| C08 | C09 | H8 | H9 | 119.1° | 120.0° |
| C08 | C09 | C10 | H10 | 36.1° | 43.5° |
| C08 | C09 | C10 | C24 | 159.7° | 88.0° |
| C09 | C10 | C11 | H10 | 132.7° | 131.1° |
| C09 | C10 | C11 | C24 | 112.8° | 114.4° |
| C09 | C10 | C11 | C12 | 130.9° | 131.2° |
| C09 | C10 | C11 | N01 | 111.8° | 114.4° |
| C09 | C10 | C24 | N01 | 114.6° | 114.4° |
| C09 | C10 | C24 | O10 | 64.0° | 65.6° |
| C10 | C09 | C08 | H6 | 150.4° | 60.0° |
| C10 | C09 | C08 | H7 | 90.2° | 60.0° |
| C10 | C09 | H8 | H9 | 119.0° | 120.0° |
| C09 | C10 | H10 | C24 | 123.1° | 131.5° |
| C09 | C10 | C11 | H12 | 5.7° | 0.1° |
| C10 | C11 | C12 | N01 | 103.0° | 96.9° |
| C10 | C11 | C12 | H12 | 127.3° | 131.5° |
| C10 | C11 | N01 | H12 | 116.4° | 114.5° |
| C10 | C11 | C12 | C13 | 105.7° | 99.9° |
| C10 | C11 | C12 | C15 | 74.4° | 79.7° |
| C11 | C10 | C24 | N01 | 0.9° | 0.0° |
| C11 | C10 | C24 | O10 | 179.5° | 180.0° |
| C10 | C11 | N01 | C25 | 178.5° | 179.9° |
| C11 | C10 | C09 | H8 | 142.4° | 65.0° |
| C11 | C10 | C09 | H9 | 23.1° | 55.1° |
| C11 | C10 | H10 | C24 | 104.9° | 97.0° |
| C12 | C11 | N01 | H12 | 126.9° | 131.1° |
| C11 | C12 | C13 | C15 | 179.9° | 179.7° |
| C11 | C12 | C13 | C14 | 180.0° | 180.0° |
| C11 | C12 | C15 | C16 | 179.9° | 179.9° |
| C12 | C11 | N01 | C24 | 115.6° | 114.4° |
| C12 | C11 | N01 | C25 | 61.9° | 65.5° |
| C12 | C11 | C10 | H10 | 1.8° | 0.1° |
| C11 | C12 | C13 | H13 | 0.1° | 0.1° |
| C11 | C12 | C15 | H15 | 0.1° | 0.1° |
| C12 | C11 | C10 | C24 | 116.4° | 114.4° |
| N01 | C11 | C12 | C13 | 151.3° | 163.1° |
| N01 | C11 | C12 | C15 | 28.6° | 17.2° |
| C11 | N01 | C24 | C25 | 177.5° | 180.0° |
| C11 | N01 | C24 | O10 | 179.5° | 180.0° |
| C11 | N01 | C25 | C26 | 145.7° | 179.9° |
| C11 | N01 | C25 | C30 | 32.3° | 0.3° |
| N01 | C11 | C10 | H10 | 115.5° | 114.5° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C17 | 0.1° | 0.1° |
| C13 | C12 | C15 | C16 | 0.0° | 0.2° |
| C13 | C12 | C11 | H12 | 21.7° | 31.5° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | C12 | C15 | H15 | 179.9° | 179.7° |
| C15 | C12 | C13 | C14 | 0.0° | 0.3° |
| C12 | C15 | C16 | H15 | 180.0° | 180.0° |
| C12 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C12 | C11 | H12 | 158.3° | 148.8° |
| C15 | C12 | C13 | H13 | 180.0° | 179.8° |
| C12 | C15 | C16 | H16 | 180.0° | 180.0° |
| C13 | C14 | C17 | H14 | 180.0° | 180.0° |
| C13 | C14 | C17 | C16 | 0.0° | 0.3° |
| C13 | C14 | C17 | O01 | 179.7° | 180.0° |
| C14 | C17 | C16 | C15 | 0.0° | 0.3° |
| C14 | C17 | C16 | O01 | 179.8° | 179.8° |
| C14 | C17 | O01 | C18 | 0.3° | 180.0° |
| C17 | C14 | C13 | H13 | 180.0° | 180.0° |
| C14 | C17 | C16 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | O01 | 179.8° | 179.9° |
| C16 | C17 | O01 | C18 | 179.5° | 0.2° |
| C16 | C17 | C14 | H14 | 180.0° | 179.8° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| C17 | O01 | C18 | C19 | 150.5° | 175.0° |
| C17 | O01 | C18 | O05 | 92.3° | 65.0° |
| O01 | C17 | C14 | H14 | 0.3° | 0.0° |
| O01 | C17 | C16 | H16 | 0.2° | 0.0° |
| C17 | O01 | C18 | H17 | 31.2° | 55.0° |
| C19 | C18 | O01 | O05 | 117.3° | 120.0° |
| C19 | C18 | O01 | H17 | 119.3° | 120.0° |
| C19 | C18 | O05 | H17 | 119.8° | 120.0° |
| C18 | C19 | C20 | O04 | 119.9° | 119.9° |
| C18 | C19 | C20 | H18 | 119.2° | 119.8° |
| C18 | C19 | O04 | H18 | 120.7° | 120.2° |
| C18 | C19 | C20 | C21 | 56.2° | 56.9° |
| C18 | C19 | C20 | O03 | 175.5° | 176.8° |
| C19 | C18 | O05 | C22 | 63.0° | 61.2° |
| C18 | C19 | C20 | H19 | 63.6° | 62.9° |
| C18 | C19 | O04 | H35 | 180.0° | 60.0° |
| O01 | C18 | O05 | H17 | 123.4° | 120.0° |
| O01 | C18 | C19 | C20 | 176.8° | 177.6° |
| O01 | C18 | C19 | O04 | 64.2° | 62.5° |
| O01 | C18 | O05 | C22 | 179.8° | 178.8° |
| O01 | C18 | C19 | H18 | 57.5° | 57.7° |
| O05 | C18 | C19 | C20 | 58.0° | 57.6° |
| O05 | C18 | C19 | O04 | 177.0° | 177.5° |
| C18 | O05 | C22 | C21 | 62.2° | 61.2° |
| C18 | O05 | C22 | C23 | 179.6° | 178.9° |
| O05 | C18 | C19 | H18 | 61.2° | 62.2° |
| C18 | O05 | C22 | H21 | 58.8° | 58.8° |
| C20 | C19 | O04 | H18 | 119.8° | 120.1° |
| C19 | C20 | C21 | O03 | 118.8° | 119.9° |
| C19 | C20 | C21 | H19 | 119.8° | 119.8° |
| C19 | C20 | O03 | H19 | 119.8° | 120.2° |
| C19 | C20 | C21 | C22 | 54.4° | 57.0° |
| C19 | C20 | C21 | O02 | 174.0° | 176.9° |
| C20 | C19 | C18 | H17 | 62.9° | 62.4° |
| C19 | C20 | C21 | H20 | 64.4° | 63.0° |
| C19 | C20 | O03 | H34 | 180.0° | 60.0° |
| C20 | C19 | O04 | H35 | 60.5° | 179.7° |
| O04 | C19 | C20 | C21 | 176.1° | 176.9° |
| O04 | C19 | C20 | O03 | 64.6° | 63.2° |
| O04 | C19 | C18 | H17 | 56.1° | 57.5° |
| O04 | C19 | C20 | H19 | 56.3° | 57.0° |
| C21 | C20 | O03 | H19 | 120.3° | 120.2° |
| C20 | C21 | C22 | O02 | 120.2° | 119.9° |
| C20 | C21 | C22 | H20 | 118.8° | 119.9° |
| C20 | C21 | O02 | H20 | 120.4° | 120.1° |
| C20 | C21 | C22 | C23 | 175.0° | 177.6° |
| C20 | C21 | C22 | O05 | 55.1° | 57.6° |
| C21 | C20 | C19 | H18 | 63.0° | 62.9° |
| C20 | C21 | C22 | H21 | 66.8° | 62.4° |
| C20 | C21 | O02 | H33 | 180.0° | 180.0° |
| C21 | C20 | O03 | H34 | 60.1° | 179.6° |
| O03 | C20 | C21 | C22 | 173.2° | 176.9° |
| O03 | C20 | C21 | O02 | 67.1° | 63.2° |
| O03 | C20 | C19 | H18 | 56.3° | 57.0° |
| O03 | C20 | C21 | H20 | 54.4° | 56.9° |
| C22 | C21 | O02 | H20 | 120.0° | 120.2° |
| C21 | C22 | C23 | O05 | 119.2° | 119.9° |
| C21 | C22 | C23 | H21 | 118.3° | 120.0° |
| C21 | C22 | O05 | H21 | 121.0° | 120.0° |
| C21 | C22 | C23 | O06 | 97.0° | 115.0° |
| C21 | C22 | C23 | O07 | 82.2° | 65.0° |
| C22 | C21 | C20 | H19 | 65.4° | 62.8° |
| C22 | C21 | O02 | H33 | 60.4° | 60.3° |
| O02 | C21 | C22 | C23 | 64.8° | 62.5° |
| O02 | C21 | C22 | O05 | 175.3° | 177.5° |
| O02 | C21 | C20 | H19 | 54.3° | 57.1° |
| O02 | C21 | C22 | H21 | 53.4° | 57.5° |
| C23 | C22 | O05 | H21 | 121.6° | 120.1° |
| C22 | C23 | O06 | O07 | 179.2° | 180.0° |
| C23 | C22 | C21 | H20 | 56.2° | 57.7° |
| C22 | C23 | O07 | H36 | 179.2° | 180.0° |
| O05 | C22 | C23 | O06 | 22.2° | 4.9° |
| O05 | C22 | C23 | O07 | 158.6° | 175.1° |
| C22 | O05 | C18 | H17 | 56.8° | 58.8° |
| O05 | C22 | C21 | H20 | 63.6° | 62.3° |
| O06 | C23 | C22 | H21 | 144.7° | 125.0° |
| O06 | C23 | O07 | H36 | 0.0° | 0.0° |
| O07 | C23 | C22 | H21 | 36.1° | 55.0° |
| N01 | C24 | O10 | C10 | 177.7° | 179.9° |
| C24 | N01 | C25 | C26 | 31.2° | 0.1° |
| C24 | N01 | C25 | C30 | 150.8° | 179.7° |
| N01 | C24 | C10 | H10 | 119.6° | 114.4° |
| C24 | N01 | C11 | H12 | 117.5° | 114.4° |
| O10 | C24 | N01 | C25 | 3.0° | 0.0° |
| O10 | C24 | C10 | H10 | 61.8° | 65.5° |
| C26 | C25 | C30 | N01 | 178.0° | 179.6° |
| C25 | C26 | C27 | H23 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.7° | 0.0° |
| C26 | C25 | C30 | C29 | 1.0° | 0.0° |
| C25 | C26 | C27 | H24 | 179.3° | 179.9° |
| C26 | C25 | C30 | H26 | 179.0° | 180.0° |
| C30 | C25 | C26 | C27 | 1.4° | 0.0° |
| C25 | C30 | C29 | C28 | 0.1° | 0.0° |
| C25 | C30 | C29 | H26 | 180.0° | 180.0° |
| C30 | C25 | C26 | H23 | 178.6° | 180.0° |
| C25 | C30 | C29 | H25 | 179.9° | 179.9° |
| N01 | C25 | C26 | C27 | 179.4° | 179.7° |
| N01 | C25 | C30 | C29 | 179.0° | 179.7° |
| C25 | N01 | C11 | H12 | 65.0° | 65.6° |
| N01 | C25 | C26 | H23 | 0.6° | 0.4° |
| N01 | C25 | C30 | H26 | 1.0° | 0.3° |
| C25 | N01 | C24 | C10 | 178.4° | 179.9° |
| C26 | C27 | C28 | H24 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.4° | 0.1° |
| C26 | C27 | C28 | C31 | 179.2° | 180.0° |
| C27 | C28 | C29 | C31 | 178.8° | 180.0° |
| C27 | C28 | C29 | C30 | 0.8° | 0.1° |
| C27 | C28 | C31 | C32 | 111.9° | 102.5° |
| C28 | C27 | C26 | H23 | 179.3° | 180.0° |
| C27 | C28 | C29 | H25 | 179.2° | 180.0° |
| C28 | C29 | C30 | H25 | 180.0° | 179.9° |
| C29 | C28 | C31 | C32 | 69.3° | 77.5° |
| C29 | C28 | C27 | H24 | 179.6° | 180.0° |
| C28 | C29 | C30 | H26 | 179.9° | 180.0° |
| C31 | C28 | C29 | C30 | 179.6° | 180.0° |
| C28 | C31 | C32 | C33 | 11.3° | 66.0° |
| C31 | C28 | C27 | H24 | 0.8° | 0.1° |
| C31 | C28 | C29 | H25 | 0.4° | 0.1° |
| C31 | C32 | C33 | N02 | 48.8° | 11.5° |
| C31 | C32 | C33 | H27 | 71.1° | 108.6° |
| C31 | C32 | C33 | H28 | 168.8° | 131.5° |
| C32 | C33 | N02 | H27 | 119.9° | 120.0° |
| C32 | C33 | N02 | H28 | 119.9° | 120.0° |
| C32 | C33 | N02 | S01 | 79.6° | 165.0° |
| C32 | C33 | H27 | H28 | 120.2° | 119.9° |
| C32 | C33 | N02 | H32 | 41.8° | 15.0° |
| C33 | N02 | S01 | C34 | 8.7° | 65.0° |
| C33 | N02 | S01 | H32 | 121.5° | 180.0° |
| C33 | N02 | S01 | O08 | 113.4° | 51.0° |
| C33 | N02 | S01 | O09 | 132.6° | 178.9° |
| N02 | C33 | H27 | H28 | 120.3° | 120.0° |
| C34 | S01 | N02 | O08 | 122.1° | 116.0° |
| C34 | S01 | N02 | O09 | 123.9° | 116.1° |
| C34 | S01 | O08 | O09 | 118.7° | 131.5° |
| S01 | C34 | H29 | H30 | 120.0° | 120.0° |
| S01 | C34 | H29 | H31 | 120.0° | 120.0° |
| S01 | C34 | H30 | H31 | 120.0° | 120.1° |
| C34 | S01 | N02 | H32 | 130.2° | 115.0° |
| N02 | S01 | O08 | O09 | 119.8° | 116.8° |
| S01 | N02 | C33 | H27 | 160.4° | 45.0° |
| S01 | N02 | C33 | H28 | 40.3° | 75.0° |
| N02 | S01 | C34 | H29 | 180.0° | 60.0° |
| N02 | S01 | C34 | H30 | 60.0° | 180.0° |
| N02 | S01 | C34 | H31 | 60.0° | 60.0° |
| O08 | S01 | C34 | H29 | 57.2° | 171.6° |
| O08 | S01 | C34 | H30 | 177.2° | 68.4° |
| O08 | S01 | C34 | H31 | 62.8° | 51.6° |
| O08 | S01 | N02 | H32 | 8.1° | 129.0° |
| O09 | S01 | C34 | H29 | 55.8° | 51.6° |
| O09 | S01 | C34 | H30 | 64.1° | 68.3° |
| O09 | S01 | C34 | H31 | 175.9° | 171.6° |
| O09 | S01 | N02 | H32 | 106.0° | 1.1° |
| H1 | C02 | C03 | H2 | 0.2° | 0.1° |
| H3 | C04 | C05 | H4 | 0.2° | 0.0° |
| H5 | C07 | C08 | H6 | 157.1° | 175.0° |
| H5 | C07 | C08 | H7 | 83.5° | 65.0° |
| H5 | C07 | O11 | H37 | 58.6° | 180.0° |
| H6 | C08 | C09 | H8 | 30.1° | 180.0° |
| H6 | C08 | C09 | H9 | 89.2° | 60.0° |
| H7 | C08 | C09 | H8 | 149.5° | 60.0° |
| H7 | C08 | C09 | H9 | 30.2° | 179.9° |
| H8 | C09 | C10 | H10 | 84.2° | 163.5° |
| H8 | C09 | C10 | C24 | 39.4° | 32.0° |
| H9 | C09 | C10 | H10 | 156.5° | 76.4° |
| H9 | C09 | C10 | C24 | 79.9° | 152.0° |
| H10 | C10 | C11 | H12 | 127.0° | 131.0° |
| H12 | C11 | C10 | C24 | 118.5° | 114.5° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| H17 | C18 | C19 | H18 | 177.9° | 177.7° |
| H18 | C19 | C20 | H19 | 177.2° | 177.3° |
| H18 | C19 | O04 | H35 | 59.4° | 60.2° |
| H19 | C20 | C21 | H20 | 175.8° | 177.2° |
| H19 | C20 | O03 | H34 | 60.2° | 60.2° |
| H20 | C21 | C22 | H21 | 174.4° | 177.7° |
| H20 | C21 | O02 | H33 | 59.6° | 59.9° |
| H23 | C26 | C27 | H24 | 0.7° | 0.1° |
| H25 | C29 | C30 | H26 | 0.1° | 0.1° |
| H27 | C33 | N02 | H32 | 78.1° | 135.0° |
| H28 | C33 | N02 | H32 | 161.7° | 105.0° |
| H29 | C34 | H30 | H31 | 120.0° | 120.0° |
