S04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| CL3 | C31 | sing | 1.74Å | 1.78Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | S8 | sing | 1.81Å | 1.67Å | |
| S8 | N9 | sing | 1.66Å | 1.61Å | |
| S8 | O15 | doub | 1.42Å | 1.43Å | |
| S8 | O16 | doub | 1.42Å | 1.44Å | |
| N9 | C10 | sing | 1.46Å | 1.45Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C13 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C35 | sing | 1.53Å | 1.53Å | |
| C12 | C39 | sing | 1.53Å | 1.53Å | |
| C13 | N14 | sing | 1.35Å | 1.33Å | |
| C13 | O17 | doub | 1.21Å | 1.22Å | |
| N14 | C18 | sing | 1.47Å | 1.47Å | |
| N14 | C25 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C18 | C23 | sing | 1.54Å | 1.53Å | |
| C19 | O20 | doub | 1.21Å | 1.22Å | |
| C19 | N21 | sing | 1.35Å | 1.33Å | |
| N21 | C22 | sing | 1.47Å | 1.46Å | |
| C22 | C26 | sing | 1.51Å | 1.51Å | |
| C23 | C24 | sing | 1.55Å | 1.52Å | |
| C24 | C25 | sing | 1.55Å | 1.52Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C27 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | N34 | sing | 1.47Å | 1.45Å | |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C35 | C36 | sing | 1.53Å | 1.52Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| N34 | HN34 | sing | 1.01Å | 1.00Å | |
| N34 | HN3A | sing | 1.01Å | 1.00Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.9° | 120.0° |
| C1 | C2 | C32 | 120.1° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C1 | C6 | C5 | 120.0° | 120.1° |
| C1 | C6 | C7 | 119.9° | 120.0° |
| C6 | C1 | H1 | 120.1° | 120.0° |
| C2 | C32 | C4 | 120.0° | 120.0° |
| C32 | C2 | H2 | 119.9° | 120.0° |
| C2 | C32 | H32 | 120.0° | 120.0° |
| CL3 | C31 | C30 | 119.3° | 120.0° |
| CL3 | C31 | C33 | 119.2° | 120.0° |
| C5 | C4 | C32 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C32 | C4 | H4 | 120.0° | 120.0° |
| C4 | C32 | H32 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.0° | 119.9° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C6 | C7 | S8 | 109.4° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H7A | 109.5° | 109.4° |
| C7 | S8 | N9 | 108.8° | 104.5° |
| C7 | S8 | O15 | 107.9° | 110.5° |
| C7 | S8 | O16 | 110.8° | 110.5° |
| S8 | C7 | H7 | 109.5° | 109.5° |
| S8 | C7 | H7A | 109.5° | 109.5° |
| N9 | S8 | O15 | 109.8° | 104.3° |
| N9 | S8 | O16 | 108.9° | 104.3° |
| S8 | N9 | C10 | 122.4° | 120.0° |
| S8 | N9 | HN9 | 105.4° | 120.0° |
| O15 | S8 | O16 | 110.6° | 121.0° |
| N9 | C10 | C11 | 107.7° | 109.5° |
| N9 | C10 | C13 | 109.1° | 109.4° |
| C10 | N9 | HN9 | 105.4° | 120.0° |
| N9 | C10 | H10 | 111.6° | 109.5° |
| C11 | C10 | C13 | 111.5° | 109.4° |
| C10 | C11 | C12 | 114.2° | 109.5° |
| C11 | C10 | H10 | 109.2° | 109.5° |
| C10 | C11 | H11 | 107.9° | 109.5° |
| C10 | C11 | H11A | 107.9° | 109.5° |
| C10 | C13 | N14 | 118.3° | 120.0° |
| C10 | C13 | O17 | 119.7° | 120.0° |
| C13 | C10 | H10 | 107.8° | 109.4° |
| C11 | C12 | C35 | 109.0° | 109.5° |
| C11 | C12 | C39 | 110.3° | 109.5° |
| C12 | C11 | H11 | 107.9° | 109.4° |
| C12 | C11 | H11A | 107.9° | 109.5° |
| C11 | C12 | H12 | 109.3° | 109.5° |
| C35 | C12 | C39 | 109.8° | 109.4° |
| C12 | C35 | C36 | 110.8° | 109.5° |
| C35 | C12 | H12 | 109.9° | 109.5° |
| C12 | C35 | H35 | 109.0° | 109.5° |
| C12 | C35 | H35A | 109.0° | 109.5° |
| C12 | C39 | C38 | 109.5° | 109.5° |
| C39 | C12 | H12 | 108.5° | 109.5° |
| C12 | C39 | H39 | 109.5° | 109.5° |
| C12 | C39 | H39A | 109.5° | 109.5° |
| N14 | C13 | O17 | 122.0° | 120.0° |
| C13 | N14 | C18 | 119.7° | 125.6° |
| C13 | N14 | C25 | 126.7° | 125.7° |
| C18 | N14 | C25 | 113.5° | 108.7° |
| N14 | C18 | C19 | 113.0° | 109.9° |
| N14 | C18 | C23 | 103.8° | 107.2° |
| N14 | C18 | H18 | 111.1° | 109.9° |
| N14 | C25 | C24 | 103.9° | 104.7° |
| N14 | C25 | H25 | 111.4° | 110.4° |
| N14 | C25 | H25A | 111.3° | 110.4° |
| C19 | C18 | C23 | 109.8° | 109.8° |
| C18 | C19 | O20 | 121.1° | 120.0° |
| C18 | C19 | N21 | 117.4° | 120.0° |
| C19 | C18 | H18 | 105.3° | 109.9° |
| C18 | C23 | C24 | 105.5° | 103.0° |
| C23 | C18 | H18 | 114.2° | 110.0° |
| C18 | C23 | H23 | 110.8° | 110.7° |
| C18 | C23 | H23A | 110.8° | 110.7° |
| O20 | C19 | N21 | 121.4° | 120.0° |
| C19 | N21 | C22 | 122.4° | 120.0° |
| C19 | N21 | HN21 | 118.8° | 120.0° |
| N21 | C22 | C26 | 114.5° | 109.4° |
| C22 | N21 | HN21 | 118.8° | 120.0° |
| N21 | C22 | H22 | 107.8° | 109.5° |
| N21 | C22 | H22A | 107.9° | 109.4° |
| C22 | C26 | C27 | 121.7° | 120.0° |
| C22 | C26 | C33 | 118.5° | 120.0° |
| C26 | C22 | H22 | 107.8° | 109.5° |
| C26 | C22 | H22A | 107.8° | 109.5° |
| C23 | C24 | C25 | 106.5° | 101.5° |
| C24 | C23 | H23 | 110.8° | 110.7° |
| C24 | C23 | H23A | 110.8° | 110.7° |
| C23 | C24 | H24 | 110.5° | 111.0° |
| C23 | C24 | H24A | 110.5° | 111.0° |
| C25 | C24 | H24 | 110.4° | 111.2° |
| C25 | C24 | H24A | 110.5° | 110.9° |
| C24 | C25 | H25 | 111.4° | 110.5° |
| C24 | C25 | H25A | 111.4° | 110.4° |
| C27 | C26 | C33 | 119.9° | 120.0° |
| C26 | C27 | C28 | 121.2° | 119.9° |
| C26 | C27 | C29 | 120.1° | 120.1° |
| C26 | C33 | C31 | 119.5° | 120.0° |
| C26 | C33 | H33 | 120.3° | 120.0° |
| C28 | C27 | C29 | 118.7° | 120.0° |
| C27 | C28 | N34 | 110.4° | 109.5° |
| C27 | C28 | H28 | 109.2° | 109.4° |
| C27 | C28 | H28A | 109.2° | 109.5° |
| C27 | C29 | C30 | 120.4° | 120.0° |
| C27 | C29 | H29 | 119.8° | 120.0° |
| N34 | C28 | H28 | 109.1° | 109.5° |
| N34 | C28 | H28A | 109.1° | 109.5° |
| C28 | N34 | HN34 | 109.5° | 111.0° |
| C28 | N34 | HN3A | 109.5° | 111.0° |
| C29 | C30 | C31 | 118.7° | 120.0° |
| C30 | C29 | H29 | 119.8° | 120.0° |
| C29 | C30 | H30 | 120.7° | 120.0° |
| C30 | C31 | C33 | 121.5° | 120.0° |
| C31 | C30 | H30 | 120.7° | 120.0° |
| C31 | C33 | H33 | 120.2° | 120.0° |
| C35 | C36 | C37 | 111.1° | 109.5° |
| C36 | C35 | H35 | 109.0° | 109.5° |
| C36 | C35 | H35A | 109.0° | 109.5° |
| C35 | C36 | H36 | 108.9° | 109.4° |
| C35 | C36 | H36A | 108.9° | 109.4° |
| C36 | C37 | C38 | 111.8° | 109.5° |
| C37 | C36 | H36 | 108.9° | 109.5° |
| C37 | C36 | H36A | 108.9° | 109.5° |
| C36 | C37 | H37 | 108.7° | 109.4° |
| C36 | C37 | H37A | 108.7° | 109.5° |
| C37 | C38 | C39 | 111.3° | 109.4° |
| C38 | C37 | H37 | 108.7° | 109.4° |
| C38 | C37 | H37A | 108.7° | 109.5° |
| C37 | C38 | H38 | 108.9° | 109.5° |
| C37 | C38 | H38A | 108.9° | 109.4° |
| C39 | C38 | H38 | 108.9° | 109.5° |
| C39 | C38 | H38A | 108.9° | 109.5° |
| C38 | C39 | H39 | 109.4° | 109.5° |
| C38 | C39 | H39A | 109.5° | 109.4° |
| H7 | C7 | H7A | 109.4° | 109.5° |
| H11 | C11 | H11A | 111.0° | 109.5° |
| H22 | C22 | H22A | 111.1° | 109.5° |
| H23 | C23 | H23A | 108.1° | 110.8° |
| H24 | C24 | H24A | 108.5° | 110.9° |
| H25 | C25 | H25A | 107.5° | 110.4° |
| H28 | C28 | H28A | 109.8° | 109.5° |
| HN34 | N34 | HN3A | 109.4° | 111.0° |
| H35 | C35 | H35A | 109.9° | 109.5° |
| H36 | C36 | H36A | 110.0° | 109.5° |
| H37 | C37 | H37A | 110.3° | 109.5° |
| H38 | C38 | H38A | 110.1° | 109.5° |
| H39 | C39 | H39A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C32 | H2 | 180.0° | 180.0° |
| C1 | C2 | C32 | C4 | 0.4° | 0.1° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | C7 | 179.5° | 180.0° |
| C1 | C2 | C32 | H32 | 179.7° | 180.0° |
| C6 | C1 | C2 | C32 | 0.4° | 0.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | C7 | 179.2° | 180.0° |
| C1 | C6 | C7 | S8 | 87.0° | 85.1° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C1 | C6 | C7 | H7 | 152.9° | 154.9° |
| C1 | C6 | C7 | H7A | 33.0° | 34.9° |
| C2 | C32 | C4 | C5 | 0.2° | 0.1° |
| C2 | C32 | C4 | H32 | 180.0° | 179.9° |
| C32 | C2 | C1 | H1 | 179.6° | 179.7° |
| C2 | C32 | C4 | H4 | 179.8° | 180.0° |
| CL3 | C31 | C33 | C26 | 179.8° | 179.6° |
| CL3 | C31 | C30 | C29 | 179.8° | 180.0° |
| CL3 | C31 | C30 | C33 | 179.3° | 179.7° |
| CL3 | C31 | C30 | H30 | 0.2° | 0.0° |
| CL3 | C31 | C33 | H33 | 0.2° | 0.0° |
| C5 | C4 | C32 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.3° | 179.9° |
| C5 | C4 | C32 | H32 | 179.8° | 180.0° |
| C32 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C32 | C2 | H2 | 179.6° | 179.9° |
| C32 | C4 | C5 | H5 | 179.9° | 179.9° |
| C5 | C6 | C7 | S8 | 92.1° | 94.9° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C5 | C6 | C7 | H7 | 27.9° | 25.1° |
| C5 | C6 | C7 | H7A | 147.9° | 145.1° |
| C6 | C7 | S8 | H7 | 120.0° | 120.0° |
| C6 | C7 | S8 | H7A | 120.0° | 120.0° |
| C6 | C7 | S8 | N9 | 67.8° | 175.4° |
| C6 | C7 | S8 | O15 | 173.2° | 63.8° |
| C6 | C7 | S8 | O16 | 52.0° | 73.0° |
| C7 | C6 | C1 | H1 | 0.5° | 0.3° |
| C7 | C6 | C5 | H5 | 0.7° | 0.0° |
| C6 | C7 | H7 | H7A | 120.0° | 120.0° |
| C7 | S8 | N9 | O15 | 117.9° | 116.0° |
| C7 | S8 | N9 | O16 | 120.9° | 116.1° |
| C7 | S8 | O15 | O16 | 121.3° | 131.5° |
| C7 | S8 | N9 | C10 | 96.3° | 64.9° |
| S8 | C7 | H7 | H7A | 120.1° | 120.1° |
| C7 | S8 | N9 | HN9 | 143.7° | 115.0° |
| N9 | S8 | O15 | O16 | 120.2° | 116.8° |
| S8 | N9 | C10 | HN9 | 120.0° | 180.0° |
| S8 | N9 | C10 | C11 | 156.7° | 97.9° |
| S8 | N9 | C10 | C13 | 82.1° | 142.1° |
| N9 | S8 | C7 | H7 | 52.2° | 64.6° |
| N9 | S8 | C7 | H7A | 172.3° | 55.4° |
| S8 | N9 | C10 | H10 | 36.9° | 22.2° |
| O15 | S8 | N9 | C10 | 21.6° | 51.1° |
| O15 | S8 | C7 | H7 | 66.8° | 176.2° |
| O15 | S8 | C7 | H7A | 53.2° | 56.2° |
| O15 | S8 | N9 | HN9 | 98.4° | 128.9° |
| O16 | S8 | N9 | C10 | 142.8° | 179.0° |
| O16 | S8 | C7 | H7 | 172.0° | 47.0° |
| O16 | S8 | C7 | H7A | 68.0° | 167.1° |
| O16 | S8 | N9 | HN9 | 22.8° | 1.0° |
| N9 | C10 | C11 | C13 | 119.6° | 120.0° |
| N9 | C10 | C11 | H10 | 121.4° | 120.1° |
| N9 | C10 | C13 | H10 | 121.4° | 120.0° |
| N9 | C10 | C11 | C12 | 177.6° | 52.1° |
| N9 | C10 | C13 | N14 | 131.5° | 177.6° |
| N9 | C10 | C13 | O17 | 48.7° | 2.4° |
| N9 | C10 | C11 | H11 | 62.4° | 67.8° |
| N9 | C10 | C11 | H11A | 57.6° | 172.2° |
| C11 | C10 | C13 | H10 | 119.8° | 120.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.1° |
| C10 | C11 | C12 | C35 | 165.7° | 168.6° |
| C10 | C11 | C12 | C39 | 73.7° | 71.4° |
| C11 | C10 | C13 | N14 | 109.7° | 62.4° |
| C11 | C10 | C13 | O17 | 70.1° | 117.6° |
| C11 | C10 | N9 | HN9 | 83.3° | 82.1° |
| C10 | C11 | H11 | H11A | 118.0° | 120.0° |
| C10 | C11 | C12 | H12 | 45.6° | 48.6° |
| C13 | C10 | C11 | C12 | 62.8° | 67.8° |
| C10 | C13 | N14 | O17 | 179.8° | 180.0° |
| C10 | C13 | N14 | C18 | 178.9° | 180.0° |
| C10 | C13 | N14 | C25 | 1.0° | 0.3° |
| C13 | C10 | N9 | HN9 | 37.9° | 37.9° |
| C13 | C10 | C11 | H11 | 57.2° | 172.2° |
| C13 | C10 | C11 | H11A | 177.2° | 52.2° |
| C11 | C12 | C35 | C39 | 120.9° | 119.9° |
| C11 | C12 | C35 | H12 | 119.8° | 120.1° |
| C11 | C12 | C39 | H12 | 119.8° | 120.0° |
| C11 | C12 | C35 | C36 | 179.8° | 180.0° |
| C11 | C12 | C39 | C38 | 179.9° | 180.0° |
| C12 | C11 | C10 | H10 | 56.2° | 172.2° |
| C12 | C11 | H11 | H11A | 118.1° | 120.0° |
| C11 | C12 | C35 | H35 | 59.8° | 60.1° |
| C11 | C12 | C35 | H35A | 60.2° | 60.0° |
| C11 | C12 | C39 | H39 | 60.1° | 59.9° |
| C11 | C12 | C39 | H39A | 59.9° | 60.1° |
| C35 | C12 | C39 | H12 | 120.1° | 120.0° |
| C12 | C35 | C36 | H35 | 120.0° | 120.0° |
| C12 | C35 | C36 | H35A | 120.0° | 120.0° |
| C12 | C35 | C36 | C37 | 55.6° | 60.0° |
| C35 | C12 | C39 | C38 | 60.0° | 60.1° |
| C35 | C12 | C11 | H11 | 45.8° | 48.7° |
| C35 | C12 | C11 | H11A | 74.3° | 71.3° |
| C12 | C35 | H35 | H35A | 119.5° | 120.0° |
| C12 | C35 | C36 | H36 | 64.4° | 60.0° |
| C12 | C35 | C36 | H36A | 175.6° | 180.0° |
| C35 | C12 | C39 | H39 | 60.0° | 60.0° |
| C35 | C12 | C39 | H39A | 180.0° | 180.0° |
| C39 | C12 | C35 | C36 | 59.3° | 60.0° |
| C12 | C39 | C38 | C37 | 57.8° | 60.1° |
| C12 | C39 | C38 | H39 | 120.0° | 120.1° |
| C12 | C39 | C38 | H39A | 120.0° | 120.0° |
| C39 | C12 | C11 | H11 | 166.3° | 168.6° |
| C39 | C12 | C11 | H11A | 46.3° | 48.6° |
| C39 | C12 | C35 | H35 | 179.3° | 180.0° |
| C39 | C12 | C35 | H35A | 60.7° | 60.0° |
| C12 | C39 | C38 | H38 | 62.2° | 59.9° |
| C12 | C39 | C38 | H38A | 177.7° | 180.0° |
| C12 | C39 | H39 | H39A | 120.0° | 120.0° |
| C13 | N14 | C18 | C25 | 178.2° | 179.7° |
| C13 | N14 | C18 | C19 | 48.0° | 59.6° |
| C13 | N14 | C18 | C23 | 166.8° | 179.0° |
| C13 | N14 | C25 | C24 | 177.2° | 155.9° |
| N14 | C13 | C10 | H10 | 10.1° | 57.6° |
| C13 | N14 | C18 | H18 | 70.0° | 61.4° |
| C13 | N14 | C25 | H25 | 57.2° | 85.2° |
| C13 | N14 | C25 | H25A | 62.7° | 37.1° |
| O17 | C13 | N14 | C18 | 1.3° | 0.0° |
| O17 | C13 | N14 | C25 | 179.2° | 179.7° |
| O17 | C13 | C10 | H10 | 170.1° | 122.4° |
| N14 | C18 | C19 | C23 | 115.3° | 117.7° |
| N14 | C18 | C19 | H18 | 121.3° | 121.1° |
| N14 | C18 | C23 | H18 | 121.1° | 119.5° |
| N14 | C18 | C19 | O20 | 43.9° | 0.1° |
| N14 | C18 | C19 | N21 | 135.8° | 180.0° |
| N14 | C18 | C23 | C24 | 22.8° | 22.1° |
| C18 | N14 | C25 | C24 | 4.8° | 24.5° |
| N14 | C18 | C23 | H23 | 97.2° | 140.5° |
| N14 | C18 | C23 | H23A | 142.8° | 96.2° |
| C18 | N14 | C25 | H25 | 124.8° | 94.5° |
| C18 | N14 | C25 | H25A | 115.3° | 143.2° |
| C25 | N14 | C18 | C19 | 130.2° | 120.7° |
| C25 | N14 | C18 | C23 | 11.3° | 1.3° |
| N14 | C25 | C24 | C23 | 19.2° | 37.3° |
| N14 | C25 | C24 | H25 | 120.0° | 118.8° |
| N14 | C25 | C24 | H25A | 120.0° | 118.8° |
| C25 | N14 | C18 | H18 | 111.8° | 118.3° |
| N14 | C25 | C24 | H24 | 139.2° | 80.8° |
| N14 | C25 | C24 | H24A | 100.8° | 155.3° |
| N14 | C25 | H25 | H25A | 122.2° | 122.3° |
| C19 | C18 | C23 | H18 | 117.9° | 121.1° |
| C18 | C19 | O20 | N21 | 179.7° | 179.9° |
| C18 | C19 | N21 | C22 | 178.4° | 180.0° |
| C19 | C18 | C23 | C24 | 143.8° | 97.2° |
| C18 | C19 | N21 | HN21 | 1.6° | 0.1° |
| C19 | C18 | C23 | H23 | 23.8° | 21.2° |
| C19 | C18 | C23 | H23A | 96.2° | 144.5° |
| C23 | C18 | C19 | O20 | 71.4° | 117.8° |
| C23 | C18 | C19 | N21 | 108.9° | 62.3° |
| C18 | C23 | C24 | H23 | 120.0° | 118.4° |
| C18 | C23 | C24 | H23A | 120.0° | 118.3° |
| C18 | C23 | C24 | C25 | 26.4° | 35.6° |
| C18 | C23 | H23 | H23A | 121.6° | 123.2° |
| C18 | C23 | C24 | H24 | 146.4° | 82.6° |
| C18 | C23 | C24 | H24A | 93.6° | 153.5° |
| O20 | C19 | N21 | C22 | 1.9° | 0.1° |
| O20 | C19 | C18 | H18 | 165.2° | 121.0° |
| O20 | C19 | N21 | HN21 | 178.1° | 180.0° |
| C19 | N21 | C22 | HN21 | 180.0° | 180.0° |
| C19 | N21 | C22 | C26 | 105.6° | 179.9° |
| N21 | C19 | C18 | H18 | 14.4° | 58.9° |
| C19 | N21 | C22 | H22 | 134.4° | 60.0° |
| C19 | N21 | C22 | H22A | 14.4° | 60.1° |
| N21 | C22 | C26 | H22 | 120.0° | 120.0° |
| N21 | C22 | C26 | H22A | 120.0° | 120.0° |
| N21 | C22 | C26 | C27 | 101.3° | 80.1° |
| N21 | C22 | C26 | C33 | 79.6° | 100.3° |
| N21 | C22 | H22 | H22A | 118.0° | 120.0° |
| C22 | C26 | C27 | C33 | 179.2° | 179.6° |
| C22 | C26 | C27 | C28 | 0.7° | 0.1° |
| C22 | C26 | C27 | C29 | 178.9° | 179.9° |
| C22 | C26 | C33 | C31 | 179.1° | 179.7° |
| C26 | C22 | N21 | HN21 | 74.4° | 0.0° |
| C26 | C22 | H22 | H22A | 117.9° | 120.1° |
| C22 | C26 | C33 | H33 | 0.9° | 0.1° |
| C23 | C24 | C25 | H24 | 120.0° | 118.1° |
| C23 | C24 | C25 | H24A | 120.0° | 118.0° |
| C24 | C23 | C18 | H18 | 98.3° | 141.7° |
| C24 | C23 | H23 | H23A | 121.7° | 123.2° |
| C23 | C24 | H24 | H24A | 121.2° | 123.9° |
| C23 | C24 | C25 | H25 | 139.2° | 81.6° |
| C23 | C24 | C25 | H25A | 100.8° | 156.0° |
| C25 | C24 | C23 | H23 | 93.6° | 154.0° |
| C25 | C24 | C23 | H23A | 146.4° | 82.7° |
| C25 | C24 | H24 | H24A | 121.2° | 123.9° |
| C24 | C25 | H25 | H25A | 122.3° | 122.4° |
| C26 | C27 | C28 | C29 | 179.6° | 180.0° |
| C26 | C27 | C28 | N34 | 101.9° | 80.1° |
| C26 | C27 | C29 | C30 | 0.1° | 0.0° |
| C27 | C26 | C33 | C31 | 0.1° | 0.7° |
| C27 | C26 | C22 | H22 | 138.8° | 39.9° |
| C27 | C26 | C22 | H22A | 18.8° | 160.0° |
| C26 | C27 | C28 | H28 | 138.1° | 160.0° |
| C26 | C27 | C28 | H28A | 18.1° | 40.0° |
| C26 | C27 | C29 | H29 | 179.9° | 179.9° |
| C27 | C26 | C33 | H33 | 179.9° | 179.7° |
| C33 | C26 | C27 | C28 | 179.9° | 179.7° |
| C33 | C26 | C27 | C29 | 0.3° | 0.3° |
| C26 | C33 | C31 | C30 | 0.5° | 0.7° |
| C26 | C33 | C31 | H33 | 180.0° | 179.6° |
| C33 | C26 | C22 | H22 | 40.4° | 139.7° |
| C33 | C26 | C22 | H22A | 160.4° | 19.6° |
| C27 | C28 | N34 | H28 | 120.0° | 119.9° |
| C27 | C28 | N34 | H28A | 120.0° | 120.0° |
| C28 | C27 | C29 | C30 | 179.4° | 179.9° |
| C27 | C28 | H28 | H28A | 119.6° | 120.0° |
| C28 | C27 | C29 | H29 | 0.5° | 0.0° |
| C27 | C28 | N34 | HN34 | 180.0° | 56.0° |
| C27 | C28 | N34 | HN3A | 60.0° | 180.0° |
| C29 | C27 | C28 | N34 | 78.5° | 100.0° |
| C27 | C29 | C30 | H29 | 180.0° | 179.9° |
| C27 | C29 | C30 | C31 | 0.7° | 0.1° |
| C29 | C27 | C28 | H28 | 41.5° | 20.0° |
| C29 | C27 | C28 | H28A | 161.5° | 140.0° |
| C27 | C29 | C30 | H30 | 179.2° | 180.0° |
| N34 | C28 | H28 | H28A | 119.6° | 120.1° |
| C28 | N34 | HN34 | HN3A | 120.0° | 124.0° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C29 | C30 | C31 | C33 | 1.0° | 0.3° |
| C31 | C30 | C29 | H29 | 179.3° | 180.0° |
| C30 | C31 | C33 | H33 | 179.5° | 179.7° |
| C33 | C31 | C30 | H30 | 179.0° | 179.7° |
| C35 | C36 | C37 | H36 | 120.0° | 120.0° |
| C35 | C36 | C37 | H36A | 120.0° | 119.9° |
| C35 | C36 | C37 | C38 | 53.1° | 60.0° |
| C36 | C35 | C12 | H12 | 60.0° | 60.0° |
| C36 | C35 | H35 | H35A | 119.5° | 120.0° |
| C35 | C36 | H36 | H36A | 119.3° | 120.0° |
| C35 | C36 | C37 | H37 | 173.1° | 180.0° |
| C35 | C36 | C37 | H37A | 66.9° | 60.0° |
| C36 | C37 | C38 | H37 | 120.0° | 119.9° |
| C36 | C37 | C38 | H37A | 120.0° | 120.0° |
| C36 | C37 | C38 | C39 | 54.6° | 60.0° |
| C37 | C36 | C35 | H35 | 175.6° | 180.0° |
| C37 | C36 | C35 | H35A | 64.4° | 60.0° |
| C37 | C36 | H36 | H36A | 119.3° | 120.1° |
| C36 | C37 | H37 | H37A | 119.1° | 120.0° |
| C36 | C37 | C38 | H38 | 65.4° | 60.0° |
| C36 | C37 | C38 | H38A | 174.6° | 180.0° |
| C37 | C38 | C39 | H38 | 120.0° | 120.0° |
| C37 | C38 | C39 | H38A | 120.0° | 119.9° |
| C38 | C37 | C36 | H36 | 66.9° | 59.9° |
| C38 | C37 | C36 | H36A | 173.1° | 180.0° |
| C38 | C37 | H37 | H37A | 119.0° | 120.0° |
| C37 | C38 | H38 | H38A | 119.2° | 120.0° |
| C37 | C38 | C39 | H39 | 62.2° | 60.0° |
| C37 | C38 | C39 | H39A | 177.7° | 180.0° |
| C38 | C39 | C12 | H12 | 60.1° | 60.0° |
| C39 | C38 | C37 | H37 | 174.6° | 180.0° |
| C39 | C38 | C37 | H37A | 65.4° | 60.0° |
| C39 | C38 | H38 | H38A | 119.3° | 120.1° |
| C38 | C39 | H39 | H39A | 120.0° | 119.9° |
| H1 | C1 | C2 | H2 | 0.4° | 0.3° |
| H2 | C2 | C32 | H32 | 0.4° | 0.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H4 | C4 | C32 | H32 | 0.2° | 0.1° |
| HN9 | N9 | C10 | H10 | 156.9° | 157.9° |
| H10 | C10 | C11 | H11 | 176.2° | 52.3° |
| H10 | C10 | C11 | H11A | 63.8° | 67.8° |
| H11 | C11 | C12 | H12 | 74.4° | 71.4° |
| H11A | C11 | C12 | H12 | 165.6° | 168.6° |
| H12 | C12 | C35 | H35 | 60.0° | 60.0° |
| H12 | C12 | C35 | H35A | 180.0° | 180.0° |
| H12 | C12 | C39 | H39 | 179.9° | 180.0° |
| H12 | C12 | C39 | H39A | 59.9° | 60.0° |
| H18 | C18 | C23 | H23 | 141.7° | 99.9° |
| H18 | C18 | C23 | H23A | 21.7° | 23.4° |
| HN21 | N21 | C22 | H22 | 45.6° | 120.0° |
| HN21 | N21 | C22 | H22A | 165.7° | 120.0° |
| H23 | C23 | C24 | H24 | 26.4° | 35.8° |
| H23 | C23 | C24 | H24A | 146.5° | 88.0° |
| H23A | C23 | C24 | H24 | 93.6° | 159.1° |
| H23A | C23 | C24 | H24A | 26.4° | 35.2° |
| H24 | C24 | C25 | H25 | 100.8° | 160.3° |
| H24 | C24 | C25 | H25A | 19.2° | 38.0° |
| H24A | C24 | C25 | H25 | 19.2° | 36.4° |
| H24A | C24 | C25 | H25A | 139.2° | 85.9° |
| H28 | C28 | N34 | HN34 | 60.0° | 63.9° |
| H28 | C28 | N34 | HN3A | 180.0° | 60.0° |
| H28A | C28 | N34 | HN34 | 60.0° | 176.0° |
| H28A | C28 | N34 | HN3A | 60.0° | 60.0° |
| H29 | C29 | C30 | H30 | 0.8° | 0.1° |
| H35 | C35 | C36 | H36 | 55.6° | 60.0° |
| H35 | C35 | C36 | H36A | 64.4° | 60.0° |
| H35A | C35 | C36 | H36 | 175.6° | 180.0° |
| H35A | C35 | C36 | H36A | 55.6° | 60.0° |
| H36 | C36 | C37 | H37 | 53.1° | 60.0° |
| H36 | C36 | C37 | H37A | 173.1° | 179.9° |
| H36A | C36 | C37 | H37 | 66.9° | 60.1° |
| H36A | C36 | C37 | H37A | 53.1° | 60.0° |
| H37 | C37 | C38 | H38 | 54.6° | 60.0° |
| H37 | C37 | C38 | H38A | 65.4° | 60.1° |
| H37A | C37 | C38 | H38 | 174.6° | 180.0° |
| H37A | C37 | C38 | H38A | 54.6° | 60.0° |
| H38 | C38 | C39 | H39 | 177.8° | 180.0° |
| H38 | C38 | C39 | H39A | 57.8° | 60.0° |
| H38A | C38 | C39 | H39 | 57.7° | 59.9° |
| H38A | C38 | C39 | H39A | 62.3° | 60.0° |
