398
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O53 | C42 | doub | 1.22Å | 1.22Å | |
| C42 | N43 | sing | 1.35Å | 1.33Å | |
| C42 | C1 | sing | 1.48Å | 1.51Å | |
| N43 | C48 | sing | 1.47Å | 1.46Å | |
| N43 | C44 | sing | 1.47Å | 1.46Å | |
| C48 | C47 | sing | 1.51Å | 1.50Å | |
| C47 | C49 | sing | 1.39Å | 1.39Å | Aromatic |
| C47 | C46 | doub | 1.38Å | 1.49Å | Aromatic |
| C49 | C50 | doub | 1.38Å | 1.40Å | Aromatic |
| C50 | C51 | sing | 1.38Å | 1.41Å | Aromatic |
| C51 | C52 | doub | 1.38Å | 1.42Å | Aromatic |
| C52 | C46 | sing | 1.39Å | 1.39Å | Aromatic |
| C46 | C45 | sing | 1.51Å | 1.51Å | |
| C45 | C44 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.40Å | 1.49Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.33Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| N7 | N11 | sing | 1.28Å | 1.39Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.34Å | Aromatic |
| N11 | C10 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | C12 | sing | 1.48Å | 1.47Å | |
| C10 | C9 | sing | 1.42Å | 1.46Å | Aromatic |
| C12 | O22 | doub | 1.22Å | 1.21Å | |
| C12 | N13 | sing | 1.35Å | 1.33Å | |
| N13 | C18 | sing | 1.47Å | 1.48Å | |
| N13 | C14 | sing | 1.47Å | 1.48Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C9 | CL23 | sing | 1.74Å | 1.82Å | |
| C9 | C8 | doub | 1.35Å | 1.44Å | Aromatic |
| C8 | C24 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C25 | sing | 1.48Å | 1.50Å | |
| C25 | O26 | doub | 1.22Å | 1.23Å | |
| C25 | N27 | sing | 1.35Å | 1.33Å | |
| N27 | S28 | sing | 1.66Å | 1.60Å | |
| S28 | O29 | doub | 1.42Å | 1.44Å | |
| S28 | O30 | doub | 1.42Å | 1.46Å | |
| S28 | C31 | sing | 1.76Å | 1.63Å | |
| C31 | C36 | sing | 1.36Å | 1.40Å | Aromatic |
| C31 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C36 | C35 | doub | 1.41Å | 1.41Å | Aromatic |
| C35 | C37 | sing | 1.41Å | 1.41Å | Aromatic |
| C35 | C34 | sing | 1.42Å | 1.41Å | Aromatic |
| C37 | C38 | doub | 1.36Å | 1.38Å | Aromatic |
| C38 | I41 | sing | 2.10Å | 2.09Å | |
| C38 | C39 | sing | 1.39Å | 1.40Å | Aromatic |
| C39 | C40 | doub | 1.36Å | 1.41Å | Aromatic |
| C40 | C34 | sing | 1.41Å | 1.43Å | Aromatic |
| C34 | C33 | doub | 1.40Å | 1.40Å | Aromatic |
| C33 | C32 | sing | 1.36Å | 1.41Å | Aromatic |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C49 | H49 | sing | 1.08Å | 1.08Å | |
| C50 | H50 | sing | 1.08Å | 1.08Å | |
| C51 | H51 | sing | 1.08Å | 1.08Å | |
| C52 | H52 | sing | 1.08Å | 1.08Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N27 | H27 | sing | 0.97Å | 1.00Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O53 | C42 | N43 | 118.0° | 120.0° |
| O53 | C42 | C1 | 117.7° | 119.9° |
| N43 | C42 | C1 | 124.3° | 120.0° |
| C42 | N43 | C48 | 124.8° | 121.4° |
| C42 | N43 | C44 | 120.9° | 121.3° |
| C42 | C1 | C6 | 116.9° | 120.1° |
| C42 | C1 | C2 | 123.4° | 120.1° |
| C48 | N43 | C44 | 114.3° | 117.3° |
| N43 | C48 | C47 | 110.2° | 109.7° |
| N43 | C48 | H481 | 109.3° | 109.4° |
| N43 | C48 | H482 | 109.3° | 109.5° |
| N43 | C44 | C45 | 104.6° | 107.6° |
| N43 | C44 | H441 | 110.7° | 109.8° |
| N43 | C44 | H442 | 110.7° | 109.8° |
| C48 | C47 | C49 | 119.6° | 117.8° |
| C48 | C47 | C46 | 119.3° | 122.4° |
| C47 | C48 | H481 | 109.3° | 109.4° |
| C47 | C48 | H482 | 109.3° | 109.4° |
| C49 | C47 | C46 | 121.1° | 119.8° |
| C47 | C49 | C50 | 119.7° | 120.5° |
| C47 | C49 | H49 | 120.1° | 119.8° |
| C47 | C46 | C52 | 117.4° | 119.6° |
| C47 | C46 | C45 | 120.7° | 122.8° |
| C49 | C50 | C51 | 119.8° | 119.8° |
| C50 | C49 | H49 | 120.2° | 119.8° |
| C49 | C50 | H50 | 120.1° | 120.1° |
| C50 | C51 | C52 | 121.5° | 119.8° |
| C51 | C50 | H50 | 120.1° | 120.1° |
| C50 | C51 | H51 | 119.2° | 120.0° |
| C51 | C52 | C46 | 120.3° | 120.6° |
| C52 | C51 | H51 | 119.2° | 120.2° |
| C51 | C52 | H52 | 119.9° | 119.7° |
| C52 | C46 | C45 | 121.9° | 117.6° |
| C46 | C52 | H52 | 119.8° | 119.8° |
| C46 | C45 | C44 | 108.0° | 110.8° |
| C46 | C45 | H451 | 109.8° | 109.2° |
| C46 | C45 | H452 | 109.8° | 109.2° |
| C45 | C44 | H441 | 110.7° | 109.9° |
| C45 | C44 | H442 | 110.7° | 109.9° |
| C44 | C45 | H451 | 109.8° | 109.3° |
| C44 | C45 | H452 | 109.8° | 109.1° |
| C6 | C1 | C2 | 119.8° | 119.8° |
| C1 | C6 | N7 | 119.2° | 120.0° |
| C1 | C6 | C5 | 117.1° | 120.0° |
| C1 | C2 | C3 | 119.2° | 119.8° |
| C1 | C2 | H2 | 120.4° | 120.1° |
| N7 | C6 | C5 | 123.7° | 120.0° |
| C6 | N7 | N11 | 121.0° | 125.0° |
| C6 | N7 | C8 | 120.4° | 125.0° |
| C6 | C5 | C4 | 122.7° | 120.3° |
| C6 | C5 | H5 | 118.6° | 119.9° |
| N11 | N7 | C8 | 117.9° | 110.0° |
| N7 | N11 | C10 | 105.7° | 110.2° |
| N7 | C8 | C9 | 99.1° | 107.1° |
| N7 | C8 | C24 | 132.8° | 126.4° |
| N11 | C10 | C12 | 129.8° | 126.4° |
| N11 | C10 | C9 | 105.7° | 107.2° |
| C12 | C10 | C9 | 124.4° | 126.4° |
| C10 | C12 | O22 | 117.2° | 120.0° |
| C10 | C12 | N13 | 118.6° | 120.0° |
| C10 | C9 | CL23 | 128.3° | 127.3° |
| C10 | C9 | C8 | 111.2° | 105.5° |
| O22 | C12 | N13 | 123.9° | 120.0° |
| C12 | N13 | C18 | 118.8° | 120.0° |
| C12 | N13 | C14 | 124.8° | 120.1° |
| C18 | N13 | C14 | 116.4° | 120.0° |
| N13 | C18 | C19 | 111.2° | 109.5° |
| N13 | C18 | H181 | 109.0° | 109.5° |
| N13 | C18 | H182 | 109.1° | 109.5° |
| N13 | C14 | C15 | 116.2° | 109.5° |
| N13 | C14 | H141 | 107.8° | 109.5° |
| N13 | C14 | H142 | 107.8° | 109.4° |
| C18 | C19 | C20 | 113.8° | 109.5° |
| C19 | C18 | H181 | 109.1° | 109.5° |
| C19 | C18 | H182 | 109.0° | 109.4° |
| C18 | C19 | H191 | 108.4° | 109.5° |
| C18 | C19 | H192 | 108.4° | 109.4° |
| C19 | C20 | C21 | 115.7° | 109.4° |
| C20 | C19 | H191 | 108.4° | 109.5° |
| C20 | C19 | H192 | 108.4° | 109.5° |
| C19 | C20 | H201 | 107.9° | 109.5° |
| C19 | C20 | H202 | 107.9° | 109.5° |
| C21 | C20 | H201 | 107.9° | 109.5° |
| C21 | C20 | H202 | 107.9° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| C20 | C21 | H213 | 109.4° | 109.4° |
| C14 | C15 | C16 | 111.6° | 109.4° |
| C15 | C14 | H141 | 107.8° | 109.5° |
| C15 | C14 | H142 | 107.8° | 109.5° |
| C14 | C15 | H151 | 108.9° | 109.5° |
| C14 | C15 | H152 | 109.0° | 109.4° |
| C15 | C16 | C17 | 114.0° | 109.4° |
| C16 | C15 | H151 | 109.0° | 109.5° |
| C16 | C15 | H152 | 108.9° | 109.5° |
| C15 | C16 | H161 | 108.3° | 109.5° |
| C15 | C16 | H162 | 108.3° | 109.5° |
| C17 | C16 | H161 | 108.3° | 109.5° |
| C17 | C16 | H162 | 108.3° | 109.5° |
| C16 | C17 | H171 | 109.5° | 109.4° |
| C16 | C17 | H172 | 109.4° | 109.5° |
| C16 | C17 | H173 | 109.5° | 109.4° |
| CL23 | C9 | C8 | 120.5° | 127.2° |
| C9 | C8 | C24 | 127.9° | 126.4° |
| C8 | C24 | H241 | 109.5° | 109.4° |
| C8 | C24 | H242 | 109.5° | 109.5° |
| C8 | C24 | H243 | 109.5° | 109.5° |
| C5 | C4 | C3 | 118.9° | 120.2° |
| C4 | C5 | H5 | 118.7° | 119.8° |
| C5 | C4 | H4 | 120.5° | 119.9° |
| C4 | C3 | C2 | 122.3° | 120.0° |
| C4 | C3 | C25 | 116.5° | 120.0° |
| C3 | C4 | H4 | 120.6° | 119.9° |
| C2 | C3 | C25 | 121.2° | 120.0° |
| C3 | C2 | H2 | 120.4° | 120.1° |
| C3 | C25 | O26 | 118.1° | 120.0° |
| C3 | C25 | N27 | 115.5° | 120.1° |
| O26 | C25 | N27 | 126.3° | 120.0° |
| C25 | N27 | S28 | 126.4° | 120.0° |
| C25 | N27 | H27 | 116.8° | 120.0° |
| N27 | S28 | O29 | 108.4° | 106.4° |
| N27 | S28 | O30 | 106.5° | 106.4° |
| N27 | S28 | C31 | 109.6° | 107.2° |
| S28 | N27 | H27 | 116.8° | 120.0° |
| O29 | S28 | O30 | 108.8° | 123.1° |
| O29 | S28 | C31 | 111.5° | 106.4° |
| O30 | S28 | C31 | 111.9° | 106.4° |
| S28 | C31 | C36 | 121.0° | 119.5° |
| S28 | C31 | C32 | 121.8° | 119.5° |
| C36 | C31 | C32 | 117.1° | 121.0° |
| C31 | C36 | C35 | 122.1° | 119.6° |
| C31 | C36 | H36 | 118.9° | 120.2° |
| C31 | C32 | C33 | 121.0° | 121.0° |
| C31 | C32 | H32 | 119.5° | 119.5° |
| C36 | C35 | C37 | 120.1° | 121.3° |
| C36 | C35 | C34 | 120.7° | 119.4° |
| C35 | C36 | H36 | 119.0° | 120.2° |
| C37 | C35 | C34 | 119.2° | 119.4° |
| C35 | C37 | C38 | 121.1° | 119.6° |
| C35 | C37 | H37 | 119.4° | 120.2° |
| C35 | C34 | C40 | 120.0° | 119.4° |
| C35 | C34 | C33 | 117.3° | 119.4° |
| C37 | C38 | I41 | 116.4° | 119.5° |
| C37 | C38 | C39 | 120.4° | 121.0° |
| C38 | C37 | H37 | 119.4° | 120.2° |
| I41 | C38 | C39 | 123.2° | 119.5° |
| C38 | C39 | C40 | 120.1° | 121.0° |
| C38 | C39 | H39 | 120.0° | 119.5° |
| C39 | C40 | C34 | 119.2° | 119.7° |
| C40 | C39 | H39 | 119.9° | 119.5° |
| C39 | C40 | H40 | 120.4° | 120.2° |
| C40 | C34 | C33 | 122.7° | 121.3° |
| C34 | C40 | H40 | 120.4° | 120.2° |
| C34 | C33 | C32 | 121.7° | 119.7° |
| C34 | C33 | H33 | 119.2° | 120.2° |
| C33 | C32 | H32 | 119.5° | 119.5° |
| C32 | C33 | H33 | 119.1° | 120.2° |
| H481 | C48 | H482 | 109.5° | 109.4° |
| H441 | C44 | H442 | 109.5° | 109.8° |
| H451 | C45 | H452 | 109.5° | 109.1° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.4° |
| H241 | C24 | H243 | 109.4° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O53 | C42 | N43 | C1 | 178.4° | 179.7° |
| O53 | C42 | N43 | C48 | 177.3° | 174.9° |
| O53 | C42 | N43 | C44 | 5.2° | 5.4° |
| O53 | C42 | C1 | C6 | 77.9° | 48.5° |
| O53 | C42 | C1 | C2 | 102.4° | 131.3° |
| C42 | N43 | C48 | C44 | 177.6° | 179.7° |
| C42 | N43 | C48 | C47 | 134.3° | 135.6° |
| C42 | N43 | C44 | C45 | 105.5° | 115.9° |
| N43 | C42 | C1 | C6 | 103.6° | 131.2° |
| N43 | C42 | C1 | C2 | 76.0° | 49.0° |
| C42 | N43 | C48 | H481 | 14.2° | 15.5° |
| C42 | N43 | C48 | H482 | 105.6° | 104.3° |
| C42 | N43 | C44 | H441 | 135.2° | 124.6° |
| C42 | N43 | C44 | H442 | 13.7° | 3.8° |
| C1 | C42 | N43 | C48 | 4.3° | 4.9° |
| C1 | C42 | N43 | C44 | 173.2° | 174.8° |
| C42 | C1 | C6 | C2 | 179.7° | 179.8° |
| C42 | C1 | C6 | N7 | 0.7° | 0.0° |
| C42 | C1 | C6 | C5 | 179.5° | 179.9° |
| C42 | C1 | C2 | C3 | 178.7° | 179.6° |
| C42 | C1 | C2 | H2 | 1.4° | 0.0° |
| N43 | C48 | C47 | H481 | 120.1° | 120.1° |
| N43 | C48 | C47 | H482 | 120.1° | 120.1° |
| N43 | C48 | C47 | C49 | 172.1° | 168.5° |
| N43 | C48 | C47 | C46 | 8.3° | 11.6° |
| C48 | N43 | C44 | C45 | 76.7° | 64.4° |
| N43 | C48 | H481 | H482 | 119.7° | 119.9° |
| C48 | N43 | C44 | H441 | 42.5° | 55.1° |
| C48 | N43 | C44 | H442 | 164.0° | 175.9° |
| C44 | N43 | C48 | C47 | 48.1° | 44.7° |
| N43 | C44 | C45 | C46 | 59.5° | 47.6° |
| N43 | C44 | C45 | H441 | 119.3° | 119.5° |
| N43 | C44 | C45 | H442 | 119.2° | 119.5° |
| C44 | N43 | C48 | H481 | 168.1° | 164.8° |
| C44 | N43 | C48 | H482 | 72.0° | 75.4° |
| N43 | C44 | H441 | H442 | 122.3° | 120.8° |
| N43 | C44 | C45 | H451 | 60.3° | 72.8° |
| N43 | C44 | C45 | H452 | 179.3° | 167.9° |
| C48 | C47 | C49 | C46 | 179.6° | 179.9° |
| C48 | C47 | C49 | C50 | 177.4° | 179.5° |
| C48 | C47 | C46 | C52 | 179.0° | 179.2° |
| C48 | C47 | C46 | C45 | 0.9° | 1.5° |
| C47 | C48 | H481 | H482 | 119.7° | 119.9° |
| C48 | C47 | C49 | H49 | 2.6° | 0.5° |
| C47 | C49 | C50 | H49 | 180.0° | 180.0° |
| C47 | C49 | C50 | C51 | 2.5° | 0.1° |
| C49 | C47 | C46 | C52 | 1.4° | 0.7° |
| C49 | C47 | C46 | C45 | 178.7° | 178.6° |
| C49 | C47 | C48 | H481 | 52.0° | 48.4° |
| C49 | C47 | C48 | H482 | 67.8° | 71.4° |
| C47 | C49 | C50 | H50 | 177.5° | 179.9° |
| C46 | C47 | C49 | C50 | 2.9° | 0.4° |
| C47 | C46 | C52 | C51 | 0.6° | 0.6° |
| C47 | C46 | C52 | C45 | 179.9° | 179.3° |
| C47 | C46 | C45 | C44 | 25.4° | 20.3° |
| C46 | C47 | C48 | H481 | 128.4° | 131.7° |
| C46 | C47 | C48 | H482 | 111.9° | 108.5° |
| C46 | C47 | C49 | H49 | 177.1° | 179.6° |
| C47 | C46 | C52 | H52 | 179.4° | 179.5° |
| C47 | C46 | C45 | H451 | 94.4° | 100.2° |
| C47 | C46 | C45 | H452 | 145.1° | 140.6° |
| C49 | C50 | C51 | H50 | 180.0° | 180.0° |
| C49 | C50 | C51 | C52 | 0.6° | 0.2° |
| C49 | C50 | C51 | H51 | 179.4° | 179.7° |
| C50 | C51 | C52 | H51 | 180.0° | 179.9° |
| C50 | C51 | C52 | C46 | 1.0° | 0.1° |
| C51 | C50 | C49 | H49 | 177.5° | 180.0° |
| C50 | C51 | C52 | H52 | 179.0° | 180.0° |
| C51 | C52 | C46 | H52 | 180.0° | 179.9° |
| C51 | C52 | C46 | C45 | 179.3° | 178.8° |
| C52 | C51 | C50 | H50 | 179.5° | 179.7° |
| C52 | C46 | C45 | C44 | 154.7° | 160.4° |
| C46 | C52 | C51 | H51 | 179.0° | 180.0° |
| C52 | C46 | C45 | H451 | 85.5° | 79.1° |
| C52 | C46 | C45 | H452 | 34.9° | 40.1° |
| C46 | C45 | C44 | H451 | 119.8° | 120.4° |
| C46 | C45 | C44 | H452 | 119.8° | 120.3° |
| C46 | C45 | C44 | H441 | 59.7° | 71.9° |
| C46 | C45 | C44 | H442 | 178.7° | 167.2° |
| C45 | C46 | C52 | H52 | 0.6° | 1.2° |
| C46 | C45 | H451 | H452 | 120.7° | 119.3° |
| C45 | C44 | H441 | H442 | 122.2° | 121.1° |
| C44 | C45 | H451 | H452 | 120.7° | 119.3° |
| C1 | C6 | N7 | C5 | 178.8° | 180.0° |
| C1 | C6 | N7 | N11 | 54.7° | 49.2° |
| C1 | C6 | N7 | C8 | 115.5° | 130.6° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | C2 | C3 | 1.7° | 0.6° |
| C6 | C1 | C2 | H2 | 178.3° | 179.7° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C2 | C1 | C6 | N7 | 179.6° | 179.7° |
| C2 | C1 | C6 | C5 | 0.8° | 0.3° |
| C1 | C2 | C3 | C4 | 1.7° | 0.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C25 | 177.1° | 179.7° |
| C6 | N7 | N11 | C8 | 170.4° | 179.8° |
| C6 | N7 | N11 | C10 | 177.6° | 180.0° |
| C6 | N7 | C8 | C9 | 176.3° | 179.9° |
| C6 | N7 | C8 | C24 | 7.7° | 0.1° |
| N7 | C6 | C5 | C4 | 178.7° | 180.0° |
| N7 | C6 | C5 | H5 | 1.3° | 0.0° |
| C5 | C6 | N7 | N11 | 126.5° | 130.8° |
| C5 | C6 | N7 | C8 | 63.3° | 49.5° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| N7 | N11 | C10 | C12 | 178.3° | 180.0° |
| N7 | N11 | C10 | C9 | 4.6° | 0.0° |
| N11 | N7 | C8 | C9 | 5.8° | 0.3° |
| N11 | N7 | C8 | C24 | 178.2° | 179.7° |
| C8 | N7 | N11 | C10 | 7.2° | 0.2° |
| N7 | C8 | C9 | C10 | 2.4° | 0.3° |
| N7 | C8 | C9 | CL23 | 178.9° | 179.9° |
| N7 | C8 | C9 | C24 | 176.3° | 180.0° |
| N7 | C8 | C24 | H241 | 87.2° | 94.7° |
| N7 | C8 | C24 | H242 | 152.7° | 145.4° |
| N7 | C8 | C24 | H243 | 32.7° | 25.3° |
| N11 | C10 | C12 | C9 | 176.6° | 180.0° |
| N11 | C10 | C12 | O22 | 103.0° | 104.5° |
| N11 | C10 | C12 | N13 | 71.0° | 75.6° |
| N11 | C10 | C9 | CL23 | 177.1° | 180.0° |
| N11 | C10 | C9 | C8 | 1.5° | 0.2° |
| C10 | C12 | O22 | N13 | 173.6° | 179.9° |
| C10 | C12 | N13 | C18 | 55.0° | 4.5° |
| C10 | C12 | N13 | C14 | 128.1° | 175.5° |
| C12 | C10 | C9 | CL23 | 0.2° | 0.0° |
| C12 | C10 | C9 | C8 | 178.8° | 179.8° |
| C9 | C10 | C12 | O22 | 73.6° | 75.5° |
| C9 | C10 | C12 | N13 | 112.4° | 104.4° |
| C10 | C9 | CL23 | C8 | 178.4° | 179.7° |
| C10 | C9 | C8 | C24 | 178.7° | 179.7° |
| O22 | C12 | N13 | C18 | 118.6° | 175.6° |
| O22 | C12 | N13 | C14 | 58.4° | 4.4° |
| C12 | N13 | C18 | C14 | 177.2° | 180.0° |
| C12 | N13 | C18 | C19 | 120.9° | 95.0° |
| C12 | N13 | C14 | C15 | 28.1° | 90.0° |
| C12 | N13 | C18 | H181 | 0.6° | 145.0° |
| C12 | N13 | C18 | H182 | 118.8° | 24.9° |
| C12 | N13 | C14 | H141 | 92.9° | 150.0° |
| C12 | N13 | C14 | H142 | 149.1° | 30.0° |
| N13 | C18 | C19 | H181 | 120.3° | 120.1° |
| N13 | C18 | C19 | H182 | 120.3° | 120.0° |
| N13 | C18 | C19 | C20 | 144.1° | 175.3° |
| C18 | N13 | C14 | C15 | 148.9° | 90.0° |
| N13 | C18 | H181 | H182 | 119.2° | 120.0° |
| C18 | N13 | C14 | H141 | 90.1° | 30.0° |
| C18 | N13 | C14 | H142 | 27.9° | 150.0° |
| N13 | C18 | C19 | H191 | 95.2° | 55.3° |
| N13 | C18 | C19 | H192 | 23.5° | 64.8° |
| C14 | N13 | C18 | C19 | 61.9° | 85.1° |
| N13 | C14 | C15 | H141 | 121.0° | 120.0° |
| N13 | C14 | C15 | H142 | 121.0° | 119.9° |
| N13 | C14 | C15 | C16 | 77.6° | 180.0° |
| C14 | N13 | C18 | H181 | 177.8° | 35.0° |
| C14 | N13 | C18 | H182 | 58.4° | 155.0° |
| N13 | C14 | H141 | H142 | 116.9° | 119.9° |
| N13 | C14 | C15 | H151 | 42.7° | 60.0° |
| N13 | C14 | C15 | H152 | 162.1° | 60.0° |
| C18 | C19 | C20 | H191 | 120.7° | 120.0° |
| C18 | C19 | C20 | H192 | 120.6° | 119.9° |
| C18 | C19 | C20 | C21 | 91.5° | 174.9° |
| C19 | C18 | H181 | H182 | 119.2° | 119.9° |
| C18 | C19 | H191 | H192 | 118.0° | 120.0° |
| C18 | C19 | C20 | H201 | 147.6° | 54.9° |
| C18 | C19 | C20 | H202 | 29.4° | 65.2° |
| C19 | C20 | C21 | H201 | 120.9° | 120.0° |
| C19 | C20 | C21 | H202 | 120.9° | 120.0° |
| C20 | C19 | C18 | H181 | 23.9° | 64.6° |
| C20 | C19 | C18 | H182 | 95.6° | 55.3° |
| C20 | C19 | H191 | H192 | 118.0° | 120.0° |
| C19 | C20 | H201 | H202 | 117.1° | 120.0° |
| C19 | C20 | C21 | H211 | 180.0° | 60.0° |
| C19 | C20 | C21 | H212 | 60.0° | 60.0° |
| C19 | C20 | C21 | H213 | 60.0° | 180.0° |
| C21 | C20 | C19 | H191 | 29.1° | 65.1° |
| C21 | C20 | C19 | H192 | 147.8° | 54.9° |
| C21 | C20 | H201 | H202 | 117.2° | 120.0° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C20 | C21 | H211 | H213 | 120.0° | 120.0° |
| C20 | C21 | H212 | H213 | 120.0° | 119.9° |
| C14 | C15 | C16 | H151 | 120.3° | 120.0° |
| C14 | C15 | C16 | H152 | 120.3° | 120.0° |
| C14 | C15 | C16 | C17 | 102.8° | 180.0° |
| C15 | C14 | H141 | H142 | 117.0° | 120.1° |
| C14 | C15 | H151 | H152 | 119.0° | 120.0° |
| C14 | C15 | C16 | H161 | 17.9° | 60.0° |
| C14 | C15 | C16 | H162 | 136.5° | 60.0° |
| C15 | C16 | C17 | H161 | 120.7° | 120.0° |
| C15 | C16 | C17 | H162 | 120.7° | 120.0° |
| C16 | C15 | C14 | H141 | 161.4° | 60.0° |
| C16 | C15 | C14 | H142 | 43.4° | 60.1° |
| C16 | C15 | H151 | H152 | 119.0° | 120.0° |
| C15 | C16 | H161 | H162 | 117.9° | 120.0° |
| C15 | C16 | C17 | H171 | 180.0° | 60.1° |
| C15 | C16 | C17 | H172 | 60.0° | 60.0° |
| C15 | C16 | C17 | H173 | 60.0° | 180.0° |
| C17 | C16 | C15 | H151 | 136.9° | 60.0° |
| C17 | C16 | C15 | H152 | 17.5° | 60.0° |
| C17 | C16 | H161 | H162 | 117.9° | 120.1° |
| C16 | C17 | H171 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H173 | 120.0° | 119.9° |
| C16 | C17 | H172 | H173 | 120.0° | 120.0° |
| CL23 | C9 | C8 | C24 | 2.6° | 0.1° |
| C9 | C8 | C24 | H241 | 87.7° | 85.3° |
| C9 | C8 | C24 | H242 | 32.3° | 34.6° |
| C9 | C8 | C24 | H243 | 152.3° | 154.7° |
| C8 | C24 | H241 | H242 | 120.0° | 120.0° |
| C8 | C24 | H241 | H243 | 120.0° | 120.0° |
| C8 | C24 | H242 | H243 | 120.0° | 120.1° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.9° | 0.3° |
| C5 | C4 | C3 | C25 | 178.1° | 180.0° |
| C4 | C3 | C2 | C25 | 178.9° | 179.7° |
| C4 | C3 | C25 | O26 | 4.0° | 180.0° |
| C4 | C3 | C25 | N27 | 178.8° | 0.0° |
| C4 | C3 | C2 | H2 | 178.2° | 179.7° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C2 | C3 | C25 | O26 | 174.9° | 0.3° |
| C2 | C3 | C25 | N27 | 2.2° | 179.7° |
| C2 | C3 | C4 | H4 | 179.2° | 179.7° |
| C3 | C25 | O26 | N27 | 176.8° | 180.0° |
| C3 | C25 | N27 | S28 | 174.3° | 180.0° |
| C25 | C3 | C2 | H2 | 2.9° | 0.0° |
| C25 | C3 | C4 | H4 | 1.9° | 0.0° |
| C3 | C25 | N27 | H27 | 5.7° | 0.1° |
| O26 | C25 | N27 | S28 | 2.6° | 0.0° |
| O26 | C25 | N27 | H27 | 177.4° | 179.9° |
| C25 | N27 | S28 | H27 | 180.0° | 179.9° |
| C25 | N27 | S28 | O29 | 52.4° | 178.5° |
| C25 | N27 | S28 | O30 | 169.3° | 48.6° |
| C25 | N27 | S28 | C31 | 69.5° | 65.0° |
| N27 | S28 | O29 | O30 | 115.4° | 122.9° |
| N27 | S28 | O29 | C31 | 120.7° | 114.1° |
| N27 | S28 | O30 | C31 | 119.7° | 114.1° |
| N27 | S28 | C31 | C36 | 92.7° | 90.0° |
| N27 | S28 | C31 | C32 | 85.8° | 90.3° |
| O29 | S28 | O30 | C31 | 123.7° | 122.9° |
| O29 | S28 | C31 | C36 | 27.2° | 23.5° |
| O29 | S28 | C31 | C32 | 154.2° | 156.1° |
| O29 | S28 | N27 | H27 | 127.6° | 1.4° |
| O30 | S28 | C31 | C36 | 149.4° | 156.4° |
| O30 | S28 | C31 | C32 | 32.1° | 23.3° |
| O30 | S28 | N27 | H27 | 10.7° | 131.5° |
| S28 | C31 | C36 | C32 | 178.6° | 179.7° |
| S28 | C31 | C36 | C35 | 178.8° | 180.0° |
| S28 | C31 | C32 | C33 | 178.7° | 179.7° |
| C31 | S28 | N27 | H27 | 110.5° | 114.9° |
| S28 | C31 | C36 | H36 | 1.2° | 0.1° |
| S28 | C31 | C32 | H32 | 1.4° | 0.0° |
| C31 | C36 | C35 | H36 | 180.0° | 180.0° |
| C31 | C36 | C35 | C37 | 179.0° | 180.0° |
| C31 | C36 | C35 | C34 | 0.2° | 0.0° |
| C36 | C31 | C32 | C33 | 0.1° | 0.6° |
| C36 | C31 | C32 | H32 | 179.9° | 179.7° |
| C32 | C31 | C36 | C35 | 0.2° | 0.3° |
| C31 | C32 | C33 | C34 | 0.1° | 0.6° |
| C31 | C32 | C33 | H32 | 180.0° | 179.7° |
| C32 | C31 | C36 | H36 | 179.8° | 179.8° |
| C31 | C32 | C33 | H33 | 180.0° | 179.7° |
| C36 | C35 | C37 | C34 | 179.3° | 180.0° |
| C36 | C35 | C37 | C38 | 179.3° | 180.0° |
| C36 | C35 | C34 | C40 | 178.6° | 180.0° |
| C36 | C35 | C34 | C33 | 0.1° | 0.0° |
| C36 | C35 | C37 | H37 | 0.7° | 0.0° |
| C35 | C37 | C38 | H37 | 180.0° | 179.9° |
| C35 | C37 | C38 | I41 | 179.4° | 180.0° |
| C35 | C37 | C38 | C39 | 0.0° | 0.1° |
| C37 | C35 | C34 | C40 | 0.7° | 0.0° |
| C37 | C35 | C34 | C33 | 179.2° | 180.0° |
| C37 | C35 | C36 | H36 | 1.0° | 0.1° |
| C34 | C35 | C37 | C38 | 0.0° | 0.0° |
| C35 | C34 | C40 | C39 | 1.5° | 0.0° |
| C35 | C34 | C40 | C33 | 178.4° | 180.0° |
| C35 | C34 | C33 | C32 | 0.0° | 0.3° |
| C34 | C35 | C36 | H36 | 179.8° | 179.9° |
| C34 | C35 | C37 | H37 | 180.0° | 180.0° |
| C35 | C34 | C40 | H40 | 178.5° | 180.0° |
| C35 | C34 | C33 | H33 | 180.0° | 180.0° |
| C37 | C38 | I41 | C39 | 179.4° | 179.9° |
| C37 | C38 | C39 | C40 | 0.8° | 0.1° |
| C37 | C38 | C39 | H39 | 179.2° | 180.0° |
| I41 | C38 | C39 | C40 | 179.8° | 180.0° |
| I41 | C38 | C37 | H37 | 0.6° | 0.1° |
| I41 | C38 | C39 | H39 | 0.2° | 0.1° |
| C38 | C39 | C40 | H39 | 180.0° | 179.9° |
| C38 | C39 | C40 | C34 | 1.6° | 0.1° |
| C39 | C38 | C37 | H37 | 180.0° | 180.0° |
| C38 | C39 | C40 | H40 | 178.5° | 179.9° |
| C39 | C40 | C34 | H40 | 180.0° | 180.0° |
| C39 | C40 | C34 | C33 | 179.9° | 180.0° |
| C40 | C34 | C33 | C32 | 178.4° | 179.7° |
| C34 | C40 | C39 | H39 | 178.5° | 180.0° |
| C40 | C34 | C33 | H33 | 1.6° | 0.0° |
| C34 | C33 | C32 | H33 | 180.0° | 179.7° |
| C34 | C33 | C32 | H32 | 179.9° | 179.7° |
| C33 | C34 | C40 | H40 | 0.2° | 0.0° |
| H441 | C44 | C45 | H451 | 179.5° | 167.7° |
| H441 | C44 | C45 | H452 | 60.1° | 48.4° |
| H442 | C44 | C45 | H451 | 59.0° | 46.7° |
| H442 | C44 | C45 | H452 | 61.5° | 72.5° |
| H49 | C49 | C50 | H50 | 2.5° | 0.1° |
| H50 | C50 | C51 | H51 | 0.5° | 0.3° |
| H51 | C51 | C52 | H52 | 1.0° | 0.1° |
| H5 | C5 | C4 | H4 | 0.1° | 0.0° |
| H181 | C18 | C19 | H191 | 144.5° | 175.3° |
| H181 | C18 | C19 | H192 | 96.8° | 55.3° |
| H182 | C18 | C19 | H191 | 25.1° | 64.7° |
| H182 | C18 | C19 | H192 | 143.8° | 175.2° |
| H141 | C14 | C15 | H151 | 78.3° | 180.0° |
| H141 | C14 | C15 | H152 | 41.1° | 60.0° |
| H142 | C14 | C15 | H151 | 163.7° | 59.9° |
| H142 | C14 | C15 | H152 | 77.0° | 179.9° |
| H191 | C19 | C20 | H201 | 91.8° | 174.9° |
| H191 | C19 | C20 | H202 | 150.1° | 54.9° |
| H192 | C19 | C20 | H201 | 26.9° | 65.1° |
| H192 | C19 | C20 | H202 | 91.2° | 174.9° |
| H201 | C20 | C21 | H211 | 59.1° | 180.0° |
| H201 | C20 | C21 | H212 | 179.1° | 60.0° |
| H201 | C20 | C21 | H213 | 60.9° | 60.0° |
| H202 | C20 | C21 | H211 | 59.1° | 60.0° |
| H202 | C20 | C21 | H212 | 60.9° | 180.0° |
| H202 | C20 | C21 | H213 | 179.1° | 60.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.1° |
| H151 | C15 | C16 | H161 | 102.4° | 180.0° |
| H151 | C15 | C16 | H162 | 16.2° | 60.0° |
| H152 | C15 | C16 | H161 | 138.2° | 60.0° |
| H152 | C15 | C16 | H162 | 103.1° | 180.0° |
| H161 | C16 | C17 | H171 | 59.3° | 180.0° |
| H161 | C16 | C17 | H172 | 179.3° | 60.0° |
| H161 | C16 | C17 | H173 | 60.6° | 60.0° |
| H162 | C16 | C17 | H171 | 59.3° | 59.9° |
| H162 | C16 | C17 | H172 | 60.7° | 180.0° |
| H162 | C16 | C17 | H173 | 179.3° | 60.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
| H32 | C32 | C33 | H33 | 0.1° | 0.0° |
| H39 | C39 | C40 | H40 | 1.5° | 0.0° |
