A1CNI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C14 | sing | 1.53Å | 1.54Å | |
| C01 | N01 | sing | 1.47Å | 1.47Å | |
| C02 | C07 | sing | 1.53Å | 1.54Å | |
| C02 | C14 | sing | 1.53Å | 1.54Å | |
| C02 | N02 | sing | 1.46Å | 1.46Å | |
| C03 | N02 | sing | 1.35Å | 1.36Å | |
| C03 | O04 | doub | 1.22Å | 1.21Å | |
| C03 | O05 | sing | 1.35Å | 1.37Å | |
| C04 | C05 | sing | 1.56Å | 1.56Å | |
| C04 | C15 | sing | 1.54Å | 1.55Å | |
| C04 | C17 | sing | 1.55Å | 1.54Å | |
| C05 | O06 | sing | 1.44Å | 1.43Å | |
| C05 | O07 | sing | 1.43Å | 1.40Å | |
| C06 | C17 | sing | 1.54Å | 1.53Å | |
| C06 | O07 | sing | 1.43Å | 1.45Å | |
| C07 | C18 | sing | 1.51Å | 1.51Å | |
| C08 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | S01 | sing | 1.76Å | 1.80Å | |
| C12 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C23 | sing | 1.53Å | 1.54Å | |
| C13 | N01 | sing | 1.47Å | 1.48Å | |
| C14 | O03 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C15 | O05 | sing | 1.45Å | 1.44Å | |
| C16 | O06 | sing | 1.43Å | 1.42Å | |
| C18 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | F01 | sing | 1.35Å | 1.35Å | |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | F02 | sing | 1.35Å | 1.36Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | C25 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.54Å | 1.55Å | |
| C26 | C30 | sing | 1.54Å | 1.54Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.51Å | 1.51Å | |
| C30 | O08 | sing | 1.43Å | 1.44Å | |
| N01 | S01 | sing | 1.66Å | 1.69Å | |
| O01 | S01 | doub | 1.42Å | 1.46Å | |
| O02 | S01 | doub | 1.42Å | 1.46Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C02 | H03 | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H08 | sing | 1.09Å | 1.10Å | |
| C07 | H09 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| N02 | H36 | sing | 0.97Å | 1.00Å | |
| O03 | H37 | sing | 0.97Å | 0.95Å | |
| O08 | H38 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C01 | N01 | 114.1° | 109.5° |
| C01 | C14 | C02 | 115.8° | 109.5° |
| C01 | C14 | O03 | 109.3° | 109.5° |
| C14 | C01 | H01 | 108.3° | 109.5° |
| C14 | C01 | H02 | 108.3° | 109.5° |
| C01 | C14 | H16 | 107.7° | 109.5° |
| C01 | N01 | C13 | 115.6° | 120.0° |
| C01 | N01 | S01 | 118.1° | 120.0° |
| N01 | C01 | H01 | 108.3° | 109.4° |
| N01 | C01 | H02 | 108.3° | 109.4° |
| C07 | C02 | C14 | 114.0° | 109.5° |
| C07 | C02 | N02 | 109.7° | 109.5° |
| C02 | C07 | C18 | 111.6° | 109.4° |
| C07 | C02 | H03 | 107.7° | 109.6° |
| C02 | C07 | H08 | 109.0° | 109.5° |
| C02 | C07 | H09 | 108.9° | 109.5° |
| C14 | C02 | N02 | 108.7° | 109.5° |
| C02 | C14 | O03 | 107.2° | 109.4° |
| C14 | C02 | H03 | 107.8° | 109.4° |
| C02 | C14 | H16 | 107.7° | 109.5° |
| C02 | N02 | C03 | 124.3° | 120.0° |
| N02 | C02 | H03 | 108.8° | 109.5° |
| C02 | N02 | H36 | 117.8° | 120.0° |
| N02 | C03 | O04 | 126.4° | 120.0° |
| N02 | C03 | O05 | 108.6° | 120.0° |
| C03 | N02 | H36 | 117.9° | 120.0° |
| O04 | C03 | O05 | 125.0° | 120.0° |
| C03 | O05 | C15 | 118.7° | 117.0° |
| C05 | C04 | C15 | 103.5° | 102.7° |
| C05 | C04 | C17 | 103.1° | 101.2° |
| C04 | C05 | O06 | 106.7° | 104.0° |
| C04 | C05 | O07 | 108.3° | 105.1° |
| C05 | C04 | H04 | 110.6° | 114.3° |
| C04 | C05 | H05 | 109.1° | 112.6° |
| C15 | C04 | C17 | 117.4° | 108.9° |
| C04 | C15 | C16 | 101.2° | 104.8° |
| C04 | C15 | O05 | 113.7° | 110.4° |
| C04 | C15 | H17 | 111.2° | 110.5° |
| C15 | C04 | H04 | 110.7° | 113.8° |
| C04 | C17 | C06 | 102.5° | 102.6° |
| C04 | C17 | H21 | 111.2° | 110.8° |
| C04 | C17 | H20 | 111.2° | 110.8° |
| C17 | C04 | H04 | 110.9° | 114.7° |
| O06 | C05 | O07 | 110.3° | 108.8° |
| C05 | O06 | C16 | 108.5° | 108.0° |
| O06 | C05 | H05 | 110.9° | 112.6° |
| C05 | O07 | C06 | 109.7° | 110.4° |
| O07 | C05 | H05 | 111.5° | 113.1° |
| C17 | C06 | O07 | 105.4° | 107.6° |
| C06 | C17 | H21 | 111.2° | 110.8° |
| C06 | C17 | H20 | 111.2° | 111.0° |
| C17 | C06 | H06 | 110.5° | 109.9° |
| C17 | C06 | H07 | 110.5° | 109.9° |
| O07 | C06 | H06 | 110.5° | 109.8° |
| O07 | C06 | H07 | 110.5° | 109.8° |
| C07 | C18 | C08 | 119.5° | 119.9° |
| C07 | C18 | C22 | 120.9° | 120.0° |
| C18 | C07 | H08 | 108.9° | 109.5° |
| C18 | C07 | H09 | 108.9° | 109.4° |
| C18 | C08 | C19 | 118.8° | 120.0° |
| C08 | C18 | C22 | 119.6° | 120.1° |
| C18 | C08 | H10 | 120.6° | 120.0° |
| C08 | C19 | C20 | 123.4° | 120.0° |
| C08 | C19 | F01 | 118.1° | 120.0° |
| C19 | C08 | H10 | 120.6° | 120.0° |
| C10 | C09 | C29 | 119.2° | 120.3° |
| C09 | C10 | C11 | 119.2° | 119.9° |
| C09 | C10 | H12 | 120.4° | 120.0° |
| C10 | C09 | H11 | 120.4° | 119.8° |
| C09 | C29 | C28 | 121.4° | 119.8° |
| C09 | C29 | C30 | 127.4° | 130.4° |
| C29 | C09 | H11 | 120.4° | 119.9° |
| C10 | C11 | C12 | 122.1° | 120.0° |
| C10 | C11 | S01 | 118.7° | 120.0° |
| C11 | C10 | H12 | 120.4° | 120.1° |
| C12 | C11 | S01 | 119.2° | 120.0° |
| C11 | C12 | C28 | 118.1° | 120.2° |
| C11 | C12 | H13 | 121.0° | 119.9° |
| C11 | S01 | N01 | 107.3° | 107.2° |
| C11 | S01 | O01 | 107.1° | 106.4° |
| C11 | S01 | O02 | 107.5° | 106.4° |
| C12 | C28 | C27 | 128.7° | 130.3° |
| C12 | C28 | C29 | 120.1° | 119.9° |
| C28 | C12 | H13 | 121.0° | 119.9° |
| C23 | C13 | N01 | 114.3° | 109.5° |
| C13 | C23 | C24 | 109.0° | 109.5° |
| C13 | C23 | C25 | 112.8° | 109.5° |
| C23 | C13 | H15 | 108.3° | 109.5° |
| C23 | C13 | H14 | 108.2° | 109.4° |
| C13 | C23 | H24 | 108.0° | 109.5° |
| C13 | N01 | S01 | 115.3° | 120.1° |
| N01 | C13 | H15 | 108.2° | 109.5° |
| N01 | C13 | H14 | 108.3° | 109.4° |
| O03 | C14 | H16 | 109.0° | 109.5° |
| C14 | O03 | H37 | 109.5° | 114.0° |
| C16 | C15 | O05 | 105.9° | 110.4° |
| C15 | C16 | O06 | 105.1° | 107.4° |
| C16 | C15 | H17 | 111.4° | 110.4° |
| C15 | C16 | H18 | 110.6° | 109.9° |
| C15 | C16 | H19 | 110.5° | 109.9° |
| O05 | C15 | H17 | 112.8° | 110.3° |
| O06 | C16 | H18 | 110.6° | 109.9° |
| O06 | C16 | H19 | 110.6° | 109.8° |
| C18 | C22 | C21 | 119.0° | 120.1° |
| C18 | C22 | H23 | 120.5° | 120.0° |
| C20 | C19 | F01 | 118.5° | 120.0° |
| C19 | C20 | C21 | 116.2° | 119.9° |
| C19 | C20 | H22 | 121.9° | 120.1° |
| C20 | C21 | C22 | 123.0° | 119.9° |
| C20 | C21 | F02 | 118.4° | 120.0° |
| C21 | C20 | H22 | 121.9° | 120.0° |
| C22 | C21 | F02 | 118.6° | 120.1° |
| C21 | C22 | H23 | 120.5° | 120.0° |
| C24 | C23 | C25 | 110.9° | 109.5° |
| C23 | C24 | H25 | 109.5° | 109.4° |
| C23 | C24 | H27 | 109.5° | 109.5° |
| C23 | C24 | H26 | 109.5° | 109.4° |
| C24 | C23 | H24 | 108.0° | 109.4° |
| C25 | C23 | H24 | 108.1° | 109.5° |
| C23 | C25 | H29 | 109.5° | 109.4° |
| C23 | C25 | H28 | 109.4° | 109.5° |
| C23 | C25 | H30 | 109.5° | 109.4° |
| C27 | C26 | C30 | 107.2° | 102.4° |
| C26 | C27 | C28 | 104.2° | 105.2° |
| C27 | C26 | H32 | 110.0° | 110.8° |
| C27 | C26 | H31 | 110.0° | 110.9° |
| C26 | C27 | H34 | 110.8° | 110.3° |
| C26 | C27 | H33 | 110.8° | 110.3° |
| C26 | C30 | C29 | 104.3° | 105.2° |
| C26 | C30 | O08 | 111.4° | 110.3° |
| C30 | C26 | H32 | 110.1° | 110.8° |
| C30 | C26 | H31 | 110.0° | 110.8° |
| C26 | C30 | H35 | 110.6° | 110.3° |
| C27 | C28 | C29 | 111.2° | 109.8° |
| C28 | C27 | H34 | 110.8° | 110.3° |
| C28 | C27 | H33 | 110.8° | 110.3° |
| C28 | C29 | C30 | 111.2° | 109.8° |
| C29 | C30 | O08 | 107.0° | 110.3° |
| C29 | C30 | H35 | 111.1° | 110.3° |
| O08 | C30 | H35 | 112.1° | 110.4° |
| C30 | O08 | H38 | 109.5° | 114.0° |
| N01 | S01 | O01 | 106.3° | 106.4° |
| N01 | S01 | O02 | 106.3° | 106.4° |
| O01 | S01 | O02 | 121.6° | 123.2° |
| H15 | C13 | H14 | 109.5° | 109.5° |
| H21 | C17 | H20 | 109.5° | 110.7° |
| H25 | C24 | H27 | 109.5° | 109.5° |
| H25 | C24 | H26 | 109.5° | 109.5° |
| H27 | C24 | H26 | 109.5° | 109.5° |
| H32 | C26 | H31 | 109.5° | 110.9° |
| H01 | C01 | H02 | 109.5° | 109.5° |
| H06 | C06 | H07 | 109.5° | 109.9° |
| H08 | C07 | H09 | 109.4° | 109.5° |
| H18 | C16 | H19 | 109.4° | 110.0° |
| H29 | C25 | H28 | 109.5° | 109.4° |
| H29 | C25 | H30 | 109.5° | 109.5° |
| H28 | C25 | H30 | 109.5° | 109.5° |
| H34 | C27 | H33 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C01 | N01 | H01 | 120.7° | 120.0° |
| C14 | C01 | N01 | H02 | 120.7° | 120.0° |
| C01 | C14 | C02 | C07 | 76.9° | 65.0° |
| C01 | C14 | C02 | O03 | 122.3° | 120.0° |
| C01 | C14 | C02 | H16 | 120.5° | 120.0° |
| C01 | C14 | C02 | N02 | 160.3° | 175.0° |
| C14 | C01 | N01 | C13 | 110.6° | 85.0° |
| C01 | C14 | O03 | H16 | 117.4° | 120.1° |
| C14 | C01 | N01 | S01 | 107.0° | 95.0° |
| C14 | C01 | H01 | H02 | 117.9° | 120.1° |
| C01 | C14 | C02 | H03 | 42.5° | 55.0° |
| C01 | C14 | O03 | H37 | 180.0° | 60.0° |
| N01 | C01 | C14 | C02 | 64.9° | 175.0° |
| C01 | N01 | S01 | C11 | 85.7° | 85.3° |
| C01 | N01 | C13 | C23 | 81.0° | 64.8° |
| C01 | N01 | C13 | S01 | 143.4° | 180.0° |
| N01 | C01 | C14 | O03 | 173.9° | 65.0° |
| C01 | N01 | S01 | O01 | 28.7° | 161.2° |
| C01 | N01 | S01 | O02 | 159.5° | 28.3° |
| C01 | N01 | C13 | H15 | 39.8° | 55.3° |
| C01 | N01 | C13 | H14 | 158.3° | 175.3° |
| N01 | C01 | H01 | H02 | 117.9° | 120.0° |
| N01 | C01 | C14 | H16 | 55.7° | 55.0° |
| C07 | C02 | C14 | N02 | 122.7° | 120.0° |
| C07 | C02 | C14 | H03 | 119.5° | 120.0° |
| C07 | C02 | N02 | H03 | 117.6° | 120.1° |
| C07 | C02 | N02 | C03 | 108.3° | 85.0° |
| C02 | C07 | C18 | H08 | 120.3° | 120.1° |
| C02 | C07 | C18 | H09 | 120.3° | 120.0° |
| C02 | C07 | C18 | C08 | 65.6° | 90.0° |
| C07 | C02 | C14 | O03 | 45.4° | 55.0° |
| C02 | C07 | C18 | C22 | 114.0° | 90.0° |
| C02 | C07 | H08 | H09 | 119.0° | 120.0° |
| C07 | C02 | C14 | H16 | 162.5° | 175.0° |
| C07 | C02 | N02 | H36 | 71.6° | 95.0° |
| C14 | C02 | N02 | H03 | 117.2° | 119.9° |
| C14 | C02 | N02 | C03 | 126.4° | 155.0° |
| C14 | C02 | C07 | C18 | 175.7° | 175.0° |
| C02 | C14 | O03 | H16 | 116.3° | 120.0° |
| C02 | C14 | C01 | H01 | 55.8° | 55.0° |
| C02 | C14 | C01 | H02 | 174.5° | 65.0° |
| C14 | C02 | C07 | H08 | 64.0° | 65.0° |
| C14 | C02 | C07 | H09 | 55.4° | 55.0° |
| C14 | C02 | N02 | H36 | 53.6° | 25.0° |
| C02 | C14 | O03 | H37 | 53.8° | 59.9° |
| C02 | N02 | C03 | H36 | 180.0° | 180.0° |
| C02 | N02 | C03 | O04 | 1.2° | 0.0° |
| C02 | N02 | C03 | O05 | 178.6° | 180.0° |
| N02 | C02 | C07 | C18 | 62.1° | 65.1° |
| N02 | C02 | C14 | O03 | 77.4° | 65.0° |
| N02 | C02 | C07 | H08 | 58.2° | 55.0° |
| N02 | C02 | C07 | H09 | 177.6° | 175.0° |
| N02 | C02 | C14 | H16 | 39.8° | 55.0° |
| N02 | C03 | O04 | O05 | 179.7° | 180.0° |
| N02 | C03 | O05 | C15 | 175.2° | 180.0° |
| C03 | N02 | C02 | H03 | 9.3° | 35.1° |
| O04 | C03 | O05 | C15 | 4.5° | 0.0° |
| O04 | C03 | N02 | H36 | 178.9° | 179.9° |
| C03 | O05 | C15 | C04 | 96.9° | 153.2° |
| C03 | O05 | C15 | C16 | 152.9° | 91.4° |
| C03 | O05 | C15 | H17 | 30.8° | 30.8° |
| O05 | C03 | N02 | H36 | 1.4° | 0.1° |
| C05 | C04 | C15 | C17 | 112.7° | 106.7° |
| C05 | C04 | C15 | H04 | 118.5° | 124.1° |
| C05 | C04 | C17 | H04 | 118.4° | 123.5° |
| C04 | C05 | O06 | O07 | 117.4° | 111.6° |
| C04 | C05 | O06 | H05 | 118.7° | 122.2° |
| C04 | C05 | O07 | H05 | 120.0° | 123.3° |
| C05 | C04 | C17 | C06 | 26.2° | 33.1° |
| C04 | C05 | O07 | C06 | 10.8° | 22.8° |
| C05 | C04 | C15 | C16 | 26.5° | 17.7° |
| C05 | C04 | C15 | O05 | 86.6° | 136.5° |
| C04 | C05 | O06 | C16 | 18.4° | 37.0° |
| C05 | C04 | C15 | H17 | 144.8° | 101.2° |
| C05 | C04 | C17 | H21 | 145.1° | 85.1° |
| C05 | C04 | C17 | H20 | 92.7° | 151.6° |
| C15 | C04 | C17 | H04 | 128.7° | 128.8° |
| C15 | C04 | C05 | O06 | 6.5° | 33.0° |
| C15 | C04 | C05 | O07 | 112.2° | 147.3° |
| C15 | C04 | C17 | C06 | 86.7° | 140.9° |
| C04 | C15 | C16 | O05 | 118.8° | 118.8° |
| C04 | C15 | C16 | H17 | 118.2° | 119.0° |
| C04 | C15 | O05 | H17 | 127.7° | 122.4° |
| C04 | C15 | C16 | O06 | 38.7° | 3.5° |
| C15 | C04 | C17 | H21 | 32.2° | 22.6° |
| C15 | C04 | C17 | H20 | 154.4° | 100.6° |
| C15 | C04 | C05 | H05 | 126.3° | 89.1° |
| C04 | C15 | C16 | H18 | 80.7° | 116.0° |
| C04 | C15 | C16 | H19 | 158.0° | 122.9° |
| C17 | C04 | C05 | O06 | 129.3° | 79.4° |
| C17 | C04 | C05 | O07 | 10.6° | 34.8° |
| C04 | C17 | C06 | H21 | 118.9° | 118.3° |
| C04 | C17 | C06 | H20 | 118.9° | 118.4° |
| C04 | C17 | C06 | O07 | 33.6° | 21.3° |
| C17 | C04 | C15 | C16 | 139.2° | 89.0° |
| C17 | C04 | C15 | O05 | 26.1° | 29.8° |
| C17 | C04 | C15 | H17 | 102.4° | 152.1° |
| C04 | C17 | H21 | H20 | 123.2° | 123.3° |
| C17 | C04 | C05 | H05 | 110.9° | 158.4° |
| C04 | C17 | C06 | H06 | 85.8° | 140.8° |
| C04 | C17 | C06 | H07 | 152.9° | 98.2° |
| O06 | C05 | O07 | H05 | 123.6° | 125.8° |
| O06 | C05 | O07 | C06 | 105.5° | 88.0° |
| C05 | O06 | C16 | C15 | 36.5° | 25.7° |
| O06 | C05 | C04 | H04 | 112.1° | 156.8° |
| C05 | O06 | C16 | H18 | 82.8° | 93.8° |
| C05 | O06 | C16 | H19 | 155.8° | 145.1° |
| C05 | O07 | C06 | C17 | 28.3° | 0.9° |
| O07 | C05 | O06 | C16 | 135.8° | 148.6° |
| O07 | C05 | C04 | H04 | 129.2° | 88.9° |
| C05 | O07 | C06 | H06 | 91.0° | 118.6° |
| C05 | O07 | C06 | H07 | 147.7° | 120.5° |
| C17 | C06 | O07 | H06 | 119.4° | 119.5° |
| C17 | C06 | O07 | H07 | 119.4° | 119.6° |
| C06 | C17 | H21 | H20 | 123.2° | 123.5° |
| C06 | C17 | C04 | H04 | 144.6° | 90.3° |
| C17 | C06 | H06 | H07 | 121.9° | 121.0° |
| O07 | C06 | C17 | H21 | 152.4° | 97.0° |
| O07 | C06 | C17 | H20 | 85.3° | 139.7° |
| C06 | O07 | C05 | H05 | 130.9° | 146.1° |
| O07 | C06 | H06 | H07 | 121.9° | 120.9° |
| C07 | C18 | C08 | C22 | 179.6° | 180.0° |
| C07 | C18 | C08 | C19 | 179.8° | 179.7° |
| C07 | C18 | C22 | C21 | 179.7° | 180.0° |
| C07 | C18 | C22 | H23 | 0.3° | 0.1° |
| C18 | C07 | C02 | H03 | 56.2° | 55.0° |
| C18 | C07 | H08 | H09 | 119.0° | 119.9° |
| C07 | C18 | C08 | H10 | 0.2° | 0.0° |
| C18 | C08 | C19 | H10 | 180.0° | 179.7° |
| C18 | C08 | C19 | C20 | 0.2° | 0.6° |
| C18 | C08 | C19 | F01 | 179.9° | 180.0° |
| C08 | C18 | C22 | C21 | 0.1° | 0.0° |
| C08 | C18 | C22 | H23 | 179.9° | 179.9° |
| C08 | C18 | C07 | H08 | 174.1° | 30.0° |
| C08 | C18 | C07 | H09 | 54.7° | 150.0° |
| C19 | C08 | C18 | C22 | 0.2° | 0.3° |
| C08 | C19 | C20 | F01 | 179.9° | 179.5° |
| C08 | C19 | C20 | C21 | 0.1° | 0.5° |
| C08 | C19 | C20 | H22 | 179.9° | 179.7° |
| C10 | C09 | C29 | H11 | 180.0° | 180.0° |
| C09 | C10 | C11 | H12 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 0.1° | 0.2° |
| C09 | C10 | C11 | S01 | 179.9° | 179.7° |
| C10 | C09 | C29 | C28 | 0.0° | 0.5° |
| C10 | C09 | C29 | C30 | 179.8° | 179.6° |
| C29 | C09 | C10 | C11 | 0.0° | 0.0° |
| C09 | C29 | C28 | C12 | 0.2° | 0.8° |
| C09 | C29 | C30 | C26 | 170.9° | 162.0° |
| C09 | C29 | C28 | C27 | 179.0° | 179.3° |
| C09 | C29 | C28 | C30 | 179.8° | 179.2° |
| C09 | C29 | C30 | O08 | 71.0° | 79.1° |
| C29 | C09 | C10 | H12 | 180.0° | 179.7° |
| C09 | C29 | C30 | H35 | 51.8° | 43.1° |
| C10 | C11 | C12 | S01 | 179.8° | 180.0° |
| C10 | C11 | C12 | C28 | 0.3° | 0.0° |
| C10 | C11 | S01 | N01 | 83.1° | 84.6° |
| C10 | C11 | S01 | O01 | 30.7° | 161.9° |
| C10 | C11 | S01 | O02 | 162.9° | 29.0° |
| C11 | C10 | C09 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H13 | 179.8° | 180.0° |
| C11 | C12 | C28 | H13 | 180.0° | 180.0° |
| C11 | C12 | C28 | C27 | 178.9° | 179.5° |
| C11 | C12 | C28 | C29 | 0.3° | 0.5° |
| C12 | C11 | S01 | N01 | 97.0° | 95.4° |
| C12 | C11 | S01 | O01 | 149.1° | 18.1° |
| C12 | C11 | S01 | O02 | 16.9° | 151.0° |
| C12 | C11 | C10 | H12 | 179.9° | 180.0° |
| S01 | C11 | C12 | C28 | 179.9° | 180.0° |
| C11 | S01 | N01 | C13 | 56.8° | 94.8° |
| C11 | S01 | N01 | O01 | 114.4° | 113.5° |
| C11 | S01 | N01 | O02 | 114.8° | 113.6° |
| C11 | S01 | O01 | O02 | 124.0° | 123.0° |
| S01 | C11 | C10 | H12 | 0.1° | 0.0° |
| S01 | C11 | C12 | H13 | 0.1° | 0.0° |
| C12 | C28 | C27 | C26 | 171.1° | 162.8° |
| C12 | C28 | C27 | C29 | 178.7° | 179.9° |
| C12 | C28 | C29 | C30 | 179.6° | 180.0° |
| C12 | C28 | C27 | H34 | 51.9° | 43.9° |
| C12 | C28 | C27 | H33 | 69.8° | 78.3° |
| C23 | C13 | N01 | H15 | 120.7° | 120.1° |
| C23 | C13 | N01 | H14 | 120.7° | 119.9° |
| C13 | C23 | C24 | C25 | 124.7° | 120.0° |
| C13 | C23 | C24 | H24 | 117.1° | 120.0° |
| C13 | C23 | C25 | H24 | 119.3° | 120.0° |
| C23 | C13 | N01 | S01 | 135.6° | 115.2° |
| C23 | C13 | H15 | H14 | 117.8° | 120.0° |
| C13 | C23 | C24 | H25 | 180.0° | 62.1° |
| C13 | C23 | C24 | H27 | 60.0° | 177.9° |
| C13 | C23 | C24 | H26 | 60.0° | 57.9° |
| C13 | C23 | C25 | H29 | 180.0° | 60.0° |
| C13 | C23 | C25 | H28 | 60.0° | 179.9° |
| C13 | C23 | C25 | H30 | 60.0° | 60.0° |
| N01 | C13 | C23 | C24 | 174.7° | 64.9° |
| N01 | C13 | C23 | C25 | 51.1° | 175.0° |
| C13 | N01 | S01 | O01 | 171.2° | 18.7° |
| C13 | N01 | S01 | O02 | 57.9° | 151.7° |
| N01 | C13 | H15 | H14 | 117.8° | 120.0° |
| C13 | N01 | C01 | H01 | 128.7° | 35.0° |
| C13 | N01 | C01 | H02 | 10.1° | 155.0° |
| N01 | C13 | C23 | H24 | 68.2° | 55.1° |
| O03 | C14 | C01 | H01 | 65.4° | 175.0° |
| O03 | C14 | C01 | H02 | 53.3° | 55.0° |
| O03 | C14 | C02 | H03 | 164.8° | 175.0° |
| C16 | C15 | O05 | H17 | 122.1° | 122.2° |
| C15 | C16 | O06 | H18 | 119.3° | 119.4° |
| C15 | C16 | O06 | H19 | 119.3° | 119.5° |
| C16 | C15 | C04 | H04 | 92.1° | 141.7° |
| C15 | C16 | H18 | H19 | 122.0° | 121.1° |
| O05 | C15 | C16 | O06 | 80.2° | 115.4° |
| O05 | C15 | C04 | H04 | 154.9° | 99.4° |
| O05 | C15 | C16 | H18 | 160.5° | 125.2° |
| O05 | C15 | C16 | H19 | 39.1° | 4.1° |
| O06 | C16 | C15 | H17 | 156.9° | 122.4° |
| C16 | O06 | C05 | H05 | 100.3° | 85.3° |
| O06 | C16 | H18 | H19 | 122.1° | 121.0° |
| C18 | C22 | C21 | C20 | 0.0° | 0.0° |
| C18 | C22 | C21 | H23 | 180.0° | 179.9° |
| C18 | C22 | C21 | F02 | 179.9° | 179.9° |
| C22 | C18 | C07 | H08 | 6.3° | 149.9° |
| C22 | C18 | C07 | H09 | 125.7° | 30.0° |
| C22 | C18 | C08 | H10 | 179.8° | 180.0° |
| C19 | C20 | C21 | H22 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.0° | 0.3° |
| C19 | C20 | C21 | F02 | 179.9° | 179.8° |
| C20 | C19 | C08 | H10 | 179.8° | 179.7° |
| F01 | C19 | C20 | C21 | 180.0° | 180.0° |
| F01 | C19 | C20 | H22 | 0.0° | 0.2° |
| F01 | C19 | C08 | H10 | 0.1° | 0.3° |
| C20 | C21 | C22 | F02 | 179.9° | 180.0° |
| C20 | C21 | C22 | H23 | 180.0° | 179.9° |
| C22 | C21 | C20 | H22 | 180.0° | 180.0° |
| F02 | C21 | C20 | H22 | 0.1° | 0.0° |
| F02 | C21 | C22 | H23 | 0.1° | 0.0° |
| C24 | C23 | C25 | H24 | 118.2° | 120.0° |
| C24 | C23 | C13 | H15 | 64.5° | 175.0° |
| C24 | C23 | C13 | H14 | 54.0° | 55.0° |
| C23 | C24 | H25 | H27 | 120.0° | 120.0° |
| C23 | C24 | H25 | H26 | 120.0° | 119.9° |
| C23 | C24 | H27 | H26 | 120.0° | 120.0° |
| C24 | C23 | C25 | H29 | 57.4° | 179.9° |
| C24 | C23 | C25 | H28 | 177.4° | 60.0° |
| C24 | C23 | C25 | H30 | 62.6° | 60.0° |
| C25 | C23 | C13 | H15 | 171.9° | 55.0° |
| C25 | C23 | C13 | H14 | 69.6° | 65.0° |
| C25 | C23 | C24 | H25 | 55.3° | 57.9° |
| C25 | C23 | C24 | H27 | 64.7° | 62.1° |
| C25 | C23 | C24 | H26 | 175.3° | 177.9° |
| C23 | C25 | H29 | H28 | 120.0° | 119.9° |
| C23 | C25 | H29 | H30 | 120.0° | 120.0° |
| C23 | C25 | H28 | H30 | 120.0° | 120.0° |
| C27 | C26 | C30 | H32 | 119.6° | 118.2° |
| C27 | C26 | C30 | H31 | 119.7° | 118.3° |
| C26 | C27 | C28 | H34 | 119.2° | 118.9° |
| C26 | C27 | C28 | H33 | 119.2° | 118.9° |
| C26 | C27 | C28 | C29 | 7.6° | 17.2° |
| C27 | C26 | C30 | C29 | 13.3° | 26.4° |
| C27 | C26 | C30 | O08 | 101.8° | 92.6° |
| C27 | C26 | H32 | H31 | 121.0° | 123.5° |
| C26 | C27 | H34 | H33 | 122.4° | 122.1° |
| C27 | C26 | C30 | H35 | 132.8° | 145.3° |
| C30 | C26 | C27 | C28 | 12.9° | 26.4° |
| C26 | C30 | C29 | C28 | 8.9° | 17.2° |
| C26 | C30 | C29 | O08 | 118.1° | 118.9° |
| C26 | C30 | C29 | H35 | 119.1° | 118.9° |
| C26 | C30 | O08 | H35 | 124.5° | 122.1° |
| C30 | C26 | H32 | H31 | 121.0° | 123.5° |
| C30 | C26 | C27 | H34 | 132.0° | 145.3° |
| C30 | C26 | C27 | H33 | 106.3° | 92.6° |
| C26 | C30 | O08 | H38 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.8° | 0.0° |
| C28 | C27 | C26 | H32 | 132.5° | 144.6° |
| C28 | C27 | C26 | H31 | 106.8° | 91.9° |
| C27 | C28 | C12 | H13 | 1.1° | 0.5° |
| C28 | C27 | H34 | H33 | 122.5° | 122.2° |
| C28 | C29 | C30 | O08 | 109.2° | 101.7° |
| C28 | C29 | C09 | H11 | 180.0° | 179.5° |
| C29 | C28 | C12 | H13 | 179.7° | 179.4° |
| C29 | C28 | C27 | H34 | 126.8° | 136.1° |
| C29 | C28 | C27 | H33 | 111.5° | 101.7° |
| C28 | C29 | C30 | H35 | 128.1° | 136.1° |
| C29 | C30 | O08 | H35 | 122.1° | 122.2° |
| C29 | C30 | C26 | H32 | 132.9° | 144.6° |
| C29 | C30 | C26 | H31 | 106.4° | 91.9° |
| C30 | C29 | C09 | H11 | 0.2° | 0.4° |
| C29 | C30 | O08 | H38 | 66.6° | 64.3° |
| O08 | C30 | C26 | H32 | 17.8° | 25.7° |
| O08 | C30 | C26 | H31 | 138.5° | 149.2° |
| N01 | S01 | O01 | O02 | 121.5° | 123.0° |
| S01 | N01 | C13 | H15 | 103.7° | 124.7° |
| S01 | N01 | C13 | H14 | 14.9° | 4.7° |
| S01 | N01 | C01 | H01 | 13.7° | 145.0° |
| S01 | N01 | C01 | H02 | 132.3° | 25.0° |
| H12 | C10 | C09 | H11 | 0.0° | 0.3° |
| H15 | C13 | C23 | H24 | 52.6° | 65.0° |
| H14 | C13 | C23 | H24 | 171.1° | 175.0° |
| H17 | C15 | C04 | H04 | 26.3° | 22.8° |
| H17 | C15 | C16 | H18 | 37.5° | 3.0° |
| H17 | C15 | C16 | H19 | 83.8° | 118.1° |
| H21 | C17 | C04 | H04 | 96.5° | 151.4° |
| H21 | C17 | C06 | H06 | 33.1° | 22.5° |
| H21 | C17 | C06 | H07 | 88.2° | 143.5° |
| H20 | C17 | C04 | H04 | 25.7° | 28.2° |
| H20 | C17 | C06 | H06 | 155.3° | 100.8° |
| H20 | C17 | C06 | H07 | 34.0° | 20.2° |
| H25 | C24 | H27 | H26 | 120.0° | 120.0° |
| H25 | C24 | C23 | H24 | 62.9° | 177.9° |
| H27 | C24 | C23 | H24 | 177.1° | 57.9° |
| H26 | C24 | C23 | H24 | 57.1° | 62.1° |
| H32 | C26 | C27 | H34 | 108.3° | 96.5° |
| H32 | C26 | C27 | H33 | 13.4° | 25.7° |
| H32 | C26 | C30 | H35 | 107.6° | 96.5° |
| H31 | C26 | C27 | H34 | 12.4° | 27.0° |
| H31 | C26 | C27 | H33 | 134.0° | 149.2° |
| H31 | C26 | C30 | H35 | 13.1° | 27.0° |
| H01 | C01 | C14 | H16 | 176.4° | 65.0° |
| H02 | C01 | C14 | H16 | 65.0° | 175.0° |
| H03 | C02 | C07 | H08 | 176.5° | 175.1° |
| H03 | C02 | C07 | H09 | 64.2° | 64.9° |
| H03 | C02 | C14 | H16 | 78.0° | 65.0° |
| H03 | C02 | N02 | H36 | 170.8° | 144.9° |
| H04 | C04 | C05 | H05 | 7.7° | 34.7° |
| H16 | C14 | O03 | H37 | 62.5° | 179.9° |
| H24 | C23 | C25 | H29 | 60.8° | 60.0° |
| H24 | C23 | C25 | H28 | 59.3° | 59.9° |
| H24 | C23 | C25 | H30 | 179.2° | 180.0° |
| H29 | C25 | H28 | H30 | 120.0° | 120.1° |
| H35 | C30 | O08 | H38 | 55.5° | 57.9° |
