SNA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P1 | O2 | doub | 1.50Å | 1.54Å | |
| P1 | O3 | sing | 1.62Å | 1.53Å | |
| P1 | O4 | sing | 1.62Å | 1.55Å | |
| P1 | C5 | sing | 1.77Å | 1.79Å | |
| O3 | HO3 | sing | 0.98Å | 0.95Å | |
| O4 | HO4 | sing | 0.98Å | 0.95Å | |
| C5 | F6 | sing | 1.36Å | 1.39Å | |
| C5 | F7 | sing | 1.36Å | 1.39Å | |
| C5 | C8 | sing | 1.49Å | 1.55Å | |
| C8 | C9 | doub | 1.39Å | 1.59Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.57Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| C10 | C11 | doub | 1.39Å | 1.54Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C11 | C12 | sing | 1.39Å | 1.46Å | Aromatic |
| C11 | C14 | sing | 1.51Å | 1.32Å | |
| C12 | C13 | doub | 1.40Å | 1.48Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C15 | N16 | sing | 1.44Å | 1.44Å | |
| C15 | C17 | sing | 1.52Å | 1.54Å | |
| C15 | H15 | sing | 1.10Å | 1.10Å | |
| N16 | C31 | sing | 1.39Å | 1.30Å | |
| N16 | H16 | sing | 1.02Å | 1.00Å | |
| C17 | N18 | sing | 1.39Å | 1.38Å | |
| C17 | O19 | doub | 1.23Å | 1.38Å | |
| N18 | C20 | sing | 1.44Å | 1.55Å | |
| N18 | H18 | sing | 1.02Å | 1.00Å | |
| C20 | C21 | sing | 1.52Å | 1.64Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.59Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.58Å | |
| C22 | H221 | sing | 1.10Å | 1.10Å | |
| C22 | H222 | sing | 1.10Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.58Å | |
| C23 | H231 | sing | 1.10Å | 1.10Å | |
| C23 | H232 | sing | 1.10Å | 1.10Å | |
| C24 | C49 | sing | 1.52Å | 21.38Å | |
| C24 | H241 | sing | 1.10Å | 1.10Å | |
| C24 | H242 | sing | 1.10Å | 1.10Å | |
| N25 | C26 | sing | 1.44Å | 1.45Å | |
| N25 | C33 | sing | 1.39Å | 1.32Å | |
| N25 | H25 | sing | 1.02Å | 1.00Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | C31 | sing | 1.52Å | 1.51Å | |
| C26 | H26 | sing | 1.10Å | 1.10Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C27 | H271 | sing | 1.10Å | 1.10Å | |
| C27 | H272 | sing | 1.10Å | 1.10Å | |
| C28 | O29 | doub | 1.22Å | 1.26Å | |
| C28 | O30 | sing | 1.36Å | 1.27Å | |
| O30 | H30 | sing | 0.98Å | 0.95Å | |
| C31 | O32 | doub | 1.23Å | 1.19Å | |
| C33 | O34 | doub | 1.23Å | 1.20Å | |
| C33 | C46 | sing | 1.52Å | 1.63Å | |
| P35 | O36 | doub | 1.50Å | 1.63Å | |
| P35 | O37 | sing | 1.62Å | 1.55Å | |
| P35 | O38 | sing | 1.62Å | 1.70Å | |
| P35 | C39 | sing | 1.77Å | 1.81Å | |
| O37 | H37 | sing | 0.98Å | 0.95Å | |
| O38 | H38 | sing | 0.98Å | 0.95Å | |
| C39 | F40 | sing | 1.36Å | 1.41Å | |
| C39 | F41 | sing | 1.36Å | 1.40Å | |
| C39 | C43 | sing | 1.49Å | 1.63Å | |
| C42 | C43 | doub | 1.40Å | 1.58Å | Aromatic |
| C42 | C47 | sing | 1.39Å | 1.52Å | Aromatic |
| C42 | H42 | sing | 1.09Å | 1.08Å | |
| C43 | C44 | sing | 1.39Å | 1.62Å | Aromatic |
| C44 | C45 | doub | 1.39Å | 1.51Å | Aromatic |
| C44 | H44 | sing | 1.09Å | 1.08Å | |
| C45 | C48 | sing | 1.39Å | 1.56Å | Aromatic |
| C45 | H45 | sing | 1.09Å | 1.08Å | |
| C46 | C48 | sing | 1.51Å | 1.36Å | |
| C46 | H461 | sing | 1.10Å | 1.10Å | |
| C46 | H462 | sing | 1.10Å | 1.10Å | |
| C47 | C48 | doub | 1.39Å | 1.54Å | Aromatic |
| C47 | H47 | sing | 1.09Å | 1.08Å | |
| C49 | O50 | doub | 1.23Å | 0.00Å | |
| C49 | N51 | sing | 1.38Å | 0.00Å | |
| N51 | C52 | sing | 1.45Å | 0.00Å | |
| N51 | H51 | sing | 1.02Å | 0.00Å | |
| C52 | C53 | sing | 1.53Å | 0.00Å | |
| C52 | C55 | sing | 1.52Å | 0.00Å | |
| C52 | H52 | sing | 1.10Å | 0.00Å | |
| C53 | S54 | sing | 1.82Å | 0.00Å | |
| C53 | H531 | sing | 1.10Å | 0.00Å | |
| C53 | H532 | sing | 1.09Å | 0.00Å | |
| S54 | H54 | sing | 1.34Å | 0.00Å | |
| C55 | O56 | doub | 1.23Å | 0.00Å | |
| C55 | N57 | sing | 1.38Å | 0.00Å | |
| N57 | H571 | sing | 1.01Å | 0.00Å | |
| N57 | H572 | sing | 1.02Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | P1 | O3 | 111.4° | 114.8° |
| O2 | P1 | O4 | 109.5° | 114.8° |
| O2 | P1 | C5 | 107.1° | 114.7° |
| O3 | P1 | O4 | 109.8° | 103.1° |
| O3 | P1 | C5 | 106.9° | 104.2° |
| P1 | O3 | HO3 | 109.5° | 119.0° |
| O4 | P1 | C5 | 112.0° | 103.9° |
| P1 | O4 | HO4 | 109.5° | 119.0° |
| P1 | C5 | F6 | 111.3° | 99.9° |
| P1 | C5 | F7 | 106.1° | 100.6° |
| P1 | C5 | C8 | 116.0° | 118.6° |
| F6 | C5 | F7 | 110.3° | 106.5° |
| F6 | C5 | C8 | 104.5° | 114.5° |
| F7 | C5 | C8 | 108.6° | 114.7° |
| C5 | C8 | C9 | 118.0° | 120.0° |
| C5 | C8 | C13 | 121.6° | 120.0° |
| C9 | C8 | C13 | 120.4° | 120.0° |
| C8 | C9 | C10 | 118.3° | 120.0° |
| C8 | C9 | H9 | 120.9° | 120.5° |
| C8 | C13 | C12 | 116.9° | 120.0° |
| C8 | C13 | H13 | 121.6° | 120.6° |
| C10 | C9 | H9 | 120.8° | 119.5° |
| C9 | C10 | C11 | 120.8° | 119.4° |
| C9 | C10 | H10 | 119.6° | 119.5° |
| C11 | C10 | H10 | 119.6° | 121.1° |
| C10 | C11 | C12 | 122.4° | 121.3° |
| C10 | C11 | C14 | 105.7° | 119.4° |
| C12 | C11 | C14 | 131.9° | 119.4° |
| C11 | C12 | C13 | 121.3° | 119.3° |
| C11 | C12 | H12 | 119.4° | 121.2° |
| C11 | C14 | C15 | 128.0° | 112.8° |
| C11 | C14 | H141 | 103.7° | 109.7° |
| C11 | C14 | H142 | 99.4° | 108.3° |
| C13 | C12 | H12 | 119.3° | 119.5° |
| C12 | C13 | H13 | 121.6° | 119.5° |
| C15 | C14 | H141 | 103.7° | 110.2° |
| C15 | C14 | H142 | 99.4° | 110.4° |
| C14 | C15 | N16 | 150.0° | 112.2° |
| C14 | C15 | C17 | 120.8° | 110.4° |
| C14 | C15 | H15 | 55.8° | 111.2° |
| H141 | C14 | H142 | 125.5° | 105.2° |
| N16 | C15 | C17 | 84.1° | 107.2° |
| N16 | C15 | H15 | 110.7° | 106.6° |
| C15 | N16 | C31 | 138.8° | 122.8° |
| C15 | N16 | H16 | 110.6° | 118.6° |
| C17 | C15 | H15 | 151.8° | 109.2° |
| C15 | C17 | N18 | 108.7° | 112.3° |
| C15 | C17 | O19 | 106.3° | 123.0° |
| C31 | N16 | H16 | 110.6° | 118.6° |
| N16 | C31 | C26 | 106.1° | 112.3° |
| N16 | C31 | O32 | 131.1° | 124.7° |
| N18 | C17 | O19 | 112.1° | 124.7° |
| C17 | N18 | C20 | 133.1° | 123.6° |
| C17 | N18 | H18 | 113.5° | 118.2° |
| C20 | N18 | H18 | 113.5° | 118.2° |
| N18 | C20 | C21 | 102.0° | 111.6° |
| N18 | C20 | H201 | 112.0° | 107.4° |
| N18 | C20 | H202 | 113.6° | 107.4° |
| C21 | C20 | H201 | 112.0° | 111.1° |
| C21 | C20 | H202 | 113.6° | 110.8° |
| C20 | C21 | C22 | 160.3° | 111.3° |
| C20 | C21 | H211 | 95.0° | 109.6° |
| C20 | C21 | H212 | 88.2° | 109.6° |
| H201 | C20 | H202 | 103.9° | 108.5° |
| C22 | C21 | H211 | 94.9° | 109.8° |
| C22 | C21 | H212 | 88.2° | 109.8° |
| C21 | C22 | C23 | 163.6° | 111.2° |
| C21 | C22 | H221 | 94.1° | 109.3° |
| C21 | C22 | H222 | 88.0° | 109.5° |
| H211 | C21 | H212 | 160.4° | 106.6° |
| C23 | C22 | H221 | 94.1° | 109.9° |
| C23 | C22 | H222 | 88.0° | 109.6° |
| C22 | C23 | C24 | 110.7° | 112.4° |
| C22 | C23 | H231 | 109.0° | 109.5° |
| C22 | C23 | H232 | 108.8° | 109.1° |
| H221 | C22 | H222 | 163.9° | 107.2° |
| C24 | C23 | H231 | 109.1° | 110.4° |
| C24 | C23 | H232 | 108.8° | 108.4° |
| C23 | C24 | C49 | 72.7° | 112.6° |
| C23 | C24 | H241 | 124.2° | 109.5° |
| C23 | C24 | H242 | 129.3° | 110.7° |
| H231 | C23 | H232 | 110.5° | 106.9° |
| C49 | C24 | H241 | 124.2° | 108.3° |
| C49 | C24 | H242 | 129.3° | 108.7° |
| C24 | C49 | O50 | 90.0° | 121.5° |
| C24 | C49 | N51 | 90.0° | 112.9° |
| H241 | C24 | H242 | 83.9° | 106.9° |
| C26 | N25 | C33 | 141.5° | 122.7° |
| C26 | N25 | H25 | 109.3° | 118.7° |
| N25 | C26 | C27 | 125.3° | 112.0° |
| N25 | C26 | C31 | 111.4° | 107.8° |
| N25 | C26 | H26 | 116.8° | 106.2° |
| C33 | N25 | H25 | 109.2° | 118.6° |
| N25 | C33 | O34 | 129.2° | 124.8° |
| N25 | C33 | C46 | 115.5° | 111.7° |
| C27 | C26 | C31 | 123.4° | 110.8° |
| C27 | C26 | H26 | 8.5° | 110.9° |
| C26 | C27 | C28 | 122.4° | 111.3° |
| C26 | C27 | H271 | 105.4° | 111.2° |
| C26 | C27 | H272 | 102.3° | 112.4° |
| C31 | C26 | H26 | 131.8° | 108.9° |
| C26 | C31 | O32 | 122.8° | 123.0° |
| C28 | C27 | H271 | 105.4° | 106.6° |
| C28 | C27 | H272 | 102.4° | 109.5° |
| C27 | C28 | O29 | 120.1° | 124.0° |
| C27 | C28 | O30 | 115.7° | 112.6° |
| H271 | C27 | H272 | 120.3° | 105.6° |
| O29 | C28 | O30 | 124.2° | 123.4° |
| C28 | O30 | H30 | 109.5° | 115.0° |
| O34 | C33 | C46 | 99.6° | 123.5° |
| C33 | C46 | C48 | 107.0° | 113.4° |
| C33 | C46 | H461 | 110.3° | 108.8° |
| C33 | C46 | H462 | 110.8° | 108.6° |
| O36 | P35 | O37 | 111.2° | 114.7° |
| O36 | P35 | O38 | 109.7° | 114.8° |
| O36 | P35 | C39 | 119.4° | 114.7° |
| O37 | P35 | O38 | 110.5° | 103.0° |
| O37 | P35 | C39 | 83.0° | 104.2° |
| P35 | O37 | H37 | 109.5° | 118.9° |
| O38 | P35 | C39 | 119.6° | 103.9° |
| P35 | O38 | H38 | 109.5° | 118.9° |
| P35 | C39 | F40 | 112.8° | 99.9° |
| P35 | C39 | F41 | 125.3° | 100.6° |
| P35 | C39 | C43 | 92.1° | 118.6° |
| F40 | C39 | F41 | 109.3° | 106.5° |
| F40 | C39 | C43 | 107.2° | 114.5° |
| F41 | C39 | C43 | 107.1° | 114.7° |
| C39 | C43 | C42 | 122.0° | 120.0° |
| C39 | C43 | C44 | 120.4° | 120.1° |
| C43 | C42 | C47 | 121.2° | 120.0° |
| C43 | C42 | H42 | 119.4° | 120.5° |
| C42 | C43 | C44 | 117.7° | 120.0° |
| C47 | C42 | H42 | 119.4° | 119.5° |
| C42 | C47 | C48 | 119.3° | 119.5° |
| C42 | C47 | H47 | 120.3° | 119.5° |
| C43 | C44 | C45 | 120.6° | 120.0° |
| C43 | C44 | H44 | 119.7° | 120.4° |
| C45 | C44 | H44 | 119.7° | 119.5° |
| C44 | C45 | C48 | 118.6° | 119.5° |
| C44 | C45 | H45 | 120.7° | 119.5° |
| C48 | C45 | H45 | 120.7° | 121.0° |
| C45 | C48 | C46 | 120.3° | 119.5° |
| C45 | C48 | C47 | 122.5° | 121.0° |
| C48 | C46 | H461 | 110.3° | 109.6° |
| C48 | C46 | H462 | 110.9° | 109.7° |
| C46 | C48 | C47 | 117.1° | 119.5° |
| H461 | C46 | H462 | 107.5° | 106.5° |
| C48 | C47 | H47 | 120.3° | 121.0° |
| O50 | C49 | N51 | 90.0° | 125.6° |
| C49 | N51 | C52 | 90.0° | 123.1° |
| C49 | N51 | H51 | 90.0° | 119.3° |
| C52 | N51 | H51 | 90.0° | 117.6° |
| N51 | C52 | C53 | 90.0° | 112.5° |
| N51 | C52 | C55 | 90.0° | 106.8° |
| N51 | C52 | H52 | 90.0° | 107.1° |
| C53 | C52 | C55 | 90.0° | 110.1° |
| C53 | C52 | H52 | 90.0° | 111.2° |
| C52 | C53 | S54 | 90.0° | 111.9° |
| C52 | C53 | H531 | 90.0° | 110.9° |
| C52 | C53 | H532 | 90.0° | 110.7° |
| C55 | C52 | H52 | 90.0° | 108.9° |
| C52 | C55 | O56 | 90.0° | 123.8° |
| C52 | C55 | N57 | 90.0° | 112.8° |
| S54 | C53 | H531 | 90.0° | 108.2° |
| S54 | C53 | H532 | 90.0° | 107.7° |
| C53 | S54 | H54 | 90.0° | 95.9° |
| H531 | C53 | H532 | 90.0° | 107.3° |
| O56 | C55 | N57 | 90.0° | 123.4° |
| C55 | N57 | H571 | 90.0° | 119.6° |
| C55 | N57 | H572 | 90.0° | 120.9° |
| H571 | N57 | H572 | 90.0° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | P1 | O3 | O4 | 121.5° | 125.5° |
| O2 | P1 | O3 | C5 | 116.8° | 126.3° |
| O2 | P1 | O4 | C5 | 118.7° | 126.0° |
| O2 | P1 | O3 | HO3 | 43.0° | 51.1° |
| O2 | P1 | O4 | HO4 | 126.2° | 51.1° |
| O2 | P1 | C5 | F6 | 179.9° | 65.1° |
| O2 | P1 | C5 | F7 | 60.0° | 174.1° |
| O2 | P1 | C5 | C8 | 60.6° | 60.0° |
| O3 | P1 | O4 | C5 | 118.6° | 108.5° |
| O3 | P1 | O4 | HO4 | 3.6° | 74.4° |
| O3 | P1 | C5 | F6 | 60.5° | 61.2° |
| O3 | P1 | C5 | F7 | 59.5° | 47.8° |
| O3 | P1 | C5 | C8 | 179.8° | 173.7° |
| O4 | P1 | O3 | HO3 | 164.5° | 74.4° |
| O4 | P1 | C5 | F6 | 59.8° | 168.9° |
| O4 | P1 | C5 | F7 | 179.8° | 59.9° |
| O4 | P1 | C5 | C8 | 59.5° | 66.0° |
| C5 | P1 | O3 | HO3 | 73.8° | 177.4° |
| C5 | P1 | O4 | HO4 | 115.1° | 177.1° |
| P1 | C5 | F6 | F7 | 117.5° | 104.2° |
| P1 | C5 | F6 | C8 | 125.9° | 127.9° |
| P1 | C5 | F7 | C8 | 125.4° | 128.5° |
| P1 | C5 | C8 | C9 | 92.5° | 92.4° |
| P1 | C5 | C8 | C13 | 87.4° | 87.5° |
| F6 | C5 | F7 | C8 | 114.0° | 127.8° |
| F6 | C5 | C8 | C9 | 144.6° | 150.0° |
| F6 | C5 | C8 | C13 | 35.5° | 30.1° |
| F7 | C5 | C8 | C9 | 26.8° | 26.4° |
| F7 | C5 | C8 | C13 | 153.3° | 153.7° |
| C5 | C8 | C9 | C13 | 179.9° | 179.9° |
| C5 | C8 | C9 | C10 | 179.8° | 179.9° |
| C5 | C8 | C9 | H9 | 0.2° | 0.1° |
| C5 | C8 | C13 | C12 | 179.8° | 179.9° |
| C5 | C8 | C13 | H13 | 0.2° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.0° |
| C9 | C8 | C13 | H13 | 179.8° | 180.0° |
| C13 | C8 | C9 | C10 | 0.1° | 0.0° |
| C13 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C13 | C12 | C11 | 0.0° | 0.0° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C8 | C13 | C12 | H12 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | C14 | 179.9° | 180.0° |
| H9 | C9 | C10 | C11 | 180.0° | 180.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.0° |
| C10 | C11 | C12 | C14 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C10 | C11 | C14 | C15 | 126.8° | 90.0° |
| C10 | C11 | C14 | H141 | 6.8° | 33.3° |
| C10 | C11 | C14 | H142 | 123.4° | 147.5° |
| H10 | C10 | C11 | C12 | 179.8° | 180.0° |
| H10 | C10 | C11 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C11 | C14 | C15 | 53.1° | 90.0° |
| C12 | C11 | C14 | H141 | 173.1° | 146.7° |
| C12 | C11 | C14 | H142 | 56.7° | 32.5° |
| C14 | C11 | C12 | C13 | 180.0° | 180.0° |
| C14 | C11 | C12 | H12 | 0.0° | 0.1° |
| C11 | C14 | C15 | H141 | 120.0° | 122.9° |
| C11 | C14 | C15 | H142 | 109.8° | 121.3° |
| C11 | C14 | H141 | H142 | 112.4° | 116.2° |
| C11 | C14 | C15 | N16 | 163.0° | 79.2° |
| C11 | C14 | C15 | C17 | 54.6° | 161.3° |
| C11 | C14 | C15 | H15 | 92.0° | 40.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| C15 | C14 | H141 | H142 | 112.3° | 119.0° |
| C14 | C15 | N16 | C17 | 148.2° | 121.3° |
| C14 | C15 | N16 | H15 | 56.7° | 121.9° |
| C14 | C15 | C17 | H15 | 74.0° | 122.5° |
| C14 | C15 | N16 | C31 | 137.3° | 152.0° |
| C14 | C15 | N16 | H16 | 42.7° | 28.1° |
| C14 | C15 | C17 | N18 | 63.7° | 94.7° |
| C14 | C15 | C17 | O19 | 57.1° | 87.4° |
| H141 | C14 | C15 | N16 | 77.0° | 157.8° |
| H141 | C14 | C15 | C17 | 65.4° | 38.3° |
| H141 | C14 | C15 | H15 | 148.0° | 83.0° |
| H142 | C14 | C15 | N16 | 53.2° | 42.0° |
| H142 | C14 | C15 | C17 | 164.4° | 77.5° |
| H142 | C14 | C15 | H15 | 17.8° | 161.2° |
| N16 | C15 | C17 | H15 | 123.8° | 115.1° |
| C15 | N16 | C31 | H16 | 180.0° | 179.9° |
| N16 | C15 | C17 | N18 | 98.4° | 142.8° |
| N16 | C15 | C17 | O19 | 140.7° | 35.0° |
| C15 | N16 | C31 | C26 | 179.8° | 177.8° |
| C15 | N16 | C31 | O32 | 0.0° | 0.0° |
| C17 | C15 | N16 | C31 | 74.5° | 86.7° |
| C17 | C15 | N16 | H16 | 105.5° | 93.2° |
| C15 | C17 | N18 | O19 | 117.2° | 177.8° |
| C15 | C17 | N18 | C20 | 117.4° | 177.7° |
| C15 | C17 | N18 | H18 | 62.6° | 2.2° |
| H15 | C15 | N16 | C31 | 80.7° | 30.1° |
| H15 | C15 | N16 | H16 | 99.3° | 150.0° |
| H15 | C15 | C17 | N18 | 137.8° | 27.8° |
| H15 | C15 | C17 | O19 | 16.9° | 150.0° |
| N16 | C31 | C26 | N25 | 122.9° | 147.0° |
| N16 | C31 | C26 | C27 | 57.2° | 90.1° |
| N16 | C31 | C26 | O32 | 179.8° | 177.9° |
| N16 | C31 | C26 | H26 | 56.0° | 32.2° |
| H16 | N16 | C31 | C26 | 0.2° | 2.3° |
| H16 | N16 | C31 | O32 | 180.0° | 179.9° |
| C17 | N18 | C20 | H18 | 180.0° | 179.9° |
| C17 | N18 | C20 | C21 | 152.8° | 89.9° |
| C17 | N18 | C20 | H201 | 87.3° | 148.1° |
| C17 | N18 | C20 | H202 | 30.1° | 31.7° |
| O19 | C17 | N18 | C20 | 0.2° | 0.1° |
| O19 | C17 | N18 | H18 | 179.8° | 180.0° |
| N18 | C20 | C21 | H201 | 120.0° | 119.8° |
| N18 | C20 | C21 | H202 | 122.6° | 119.6° |
| N18 | C20 | H201 | H202 | 123.0° | 115.7° |
| N18 | C20 | C21 | C22 | 116.0° | 179.7° |
| N18 | C20 | C21 | H211 | 4.0° | 58.1° |
| N18 | C20 | C21 | H212 | 164.6° | 58.6° |
| H18 | N18 | C20 | C21 | 27.2° | 90.0° |
| H18 | N18 | C20 | H201 | 92.8° | 32.0° |
| H18 | N18 | C20 | H202 | 149.9° | 148.4° |
| C21 | C20 | H201 | H202 | 123.1° | 122.0° |
| C20 | C21 | C22 | H211 | 120.0° | 121.5° |
| C20 | C21 | C22 | H212 | 79.4° | 121.5° |
| C20 | C21 | H211 | H212 | 98.5° | 118.5° |
| C20 | C21 | C22 | C23 | 137.8° | 178.4° |
| C20 | C21 | C22 | H221 | 102.2° | 56.9° |
| C20 | C21 | C22 | H222 | 61.8° | 60.3° |
| H201 | C20 | C21 | C22 | 124.0° | 60.0° |
| H201 | C20 | C21 | H211 | 116.0° | 61.7° |
| H201 | C20 | C21 | H212 | 44.6° | 178.4° |
| H202 | C20 | C21 | C22 | 6.6° | 60.7° |
| H202 | C20 | C21 | H211 | 126.6° | 177.6° |
| H202 | C20 | C21 | H212 | 72.7° | 61.0° |
| C22 | C21 | H211 | H212 | 98.5° | 118.9° |
| C21 | C22 | C23 | H221 | 120.0° | 121.2° |
| C21 | C22 | C23 | H222 | 76.0° | 121.3° |
| C21 | C22 | H221 | H222 | 97.1° | 118.6° |
| C21 | C22 | C23 | C24 | 179.8° | 178.8° |
| C21 | C22 | C23 | H231 | 60.2° | 58.1° |
| C21 | C22 | C23 | H232 | 60.3° | 58.5° |
| H211 | C21 | C22 | C23 | 17.9° | 60.0° |
| H211 | C21 | C22 | H221 | 137.9° | 178.4° |
| H211 | C21 | C22 | H222 | 58.1° | 61.3° |
| H212 | C21 | C22 | C23 | 142.8° | 56.9° |
| H212 | C21 | C22 | H221 | 22.8° | 64.6° |
| H212 | C21 | C22 | H222 | 141.2° | 178.2° |
| C23 | C22 | H221 | H222 | 97.1° | 119.0° |
| C22 | C23 | C24 | H231 | 120.0° | 122.5° |
| C22 | C23 | C24 | H232 | 119.5° | 120.7° |
| C22 | C23 | H231 | H232 | 119.5° | 118.0° |
| C22 | C23 | C24 | C49 | 156.7° | 177.5° |
| C22 | C23 | C24 | H241 | 83.4° | 56.9° |
| C22 | C23 | C24 | H242 | 29.6° | 60.6° |
| H221 | C22 | C23 | C24 | 59.8° | 60.0° |
| H221 | C22 | C23 | H231 | 179.8° | 63.1° |
| H221 | C22 | C23 | H232 | 59.7° | 179.7° |
| H222 | C22 | C23 | C24 | 104.2° | 57.6° |
| H222 | C22 | C23 | H231 | 15.8° | 179.4° |
| H222 | C22 | C23 | H232 | 136.3° | 62.7° |
| C24 | C23 | H231 | H232 | 119.5° | 117.7° |
| C23 | C24 | C49 | H241 | 120.0° | 121.2° |
| C23 | C24 | C49 | H242 | 127.1° | 123.0° |
| C23 | C24 | H241 | H242 | 134.2° | 120.0° |
| C23 | C24 | C49 | O50 | 90.0° | 0.3° |
| C23 | C24 | C49 | N51 | 90.0° | 180.0° |
| H231 | C23 | C24 | C49 | 36.7° | 60.0° |
| H231 | C23 | C24 | H241 | 156.7° | 179.5° |
| H231 | C23 | C24 | H242 | 90.4° | 61.9° |
| H232 | C23 | C24 | C49 | 83.9° | 56.8° |
| H232 | C23 | C24 | H241 | 36.1° | 63.7° |
| H232 | C23 | C24 | H242 | 149.1° | 178.7° |
| C49 | C24 | H241 | H242 | 134.2° | 116.9° |
| C24 | C49 | O50 | N51 | 90.0° | 179.6° |
| C24 | C49 | N51 | C52 | 90.0° | 179.7° |
| C24 | C49 | N51 | H51 | 90.0° | 1.1° |
| H241 | C24 | C49 | O50 | 90.0° | 120.9° |
| H241 | C24 | C49 | N51 | 90.0° | 58.7° |
| H242 | C24 | C49 | O50 | 90.0° | 123.4° |
| H242 | C24 | C49 | N51 | 90.0° | 57.0° |
| C26 | N25 | C33 | H25 | 180.0° | 179.9° |
| N25 | C26 | C27 | C31 | 179.9° | 120.4° |
| N25 | C26 | C27 | H26 | 6.5° | 118.5° |
| N25 | C26 | C31 | H26 | 178.9° | 114.8° |
| N25 | C26 | C27 | C28 | 0.1° | 61.0° |
| N25 | C26 | C27 | H271 | 119.9° | 179.7° |
| N25 | C26 | C27 | H272 | 113.6° | 62.2° |
| N25 | C26 | C31 | O32 | 57.3° | 35.1° |
| C26 | N25 | C33 | O34 | 37.8° | 0.1° |
| C26 | N25 | C33 | C46 | 166.7° | 179.8° |
| C33 | N25 | C26 | C27 | 92.6° | 151.3° |
| C33 | N25 | C26 | C31 | 87.5° | 86.6° |
| C33 | N25 | C26 | H26 | 91.6° | 30.0° |
| N25 | C33 | O34 | C46 | 134.5° | 179.6° |
| N25 | C33 | C46 | C48 | 124.9° | 119.7° |
| N25 | C33 | C46 | H461 | 115.1° | 118.1° |
| N25 | C33 | C46 | H462 | 3.9° | 2.5° |
| H25 | N25 | C26 | C27 | 87.3° | 28.8° |
| H25 | N25 | C26 | C31 | 92.5° | 93.4° |
| H25 | N25 | C26 | H26 | 88.4° | 150.0° |
| H25 | N25 | C33 | O34 | 142.2° | 180.0° |
| H25 | N25 | C33 | C46 | 13.3° | 0.3° |
| C27 | C26 | C31 | H26 | 1.3° | 122.3° |
| C26 | C27 | C28 | H271 | 120.0° | 121.4° |
| C26 | C27 | C28 | H272 | 113.4° | 124.8° |
| C26 | C27 | H271 | H272 | 114.6° | 122.2° |
| C26 | C27 | C28 | O29 | 108.8° | 31.3° |
| C26 | C27 | C28 | O30 | 71.2° | 147.8° |
| C27 | C26 | C31 | O32 | 122.6° | 87.8° |
| C31 | C26 | C27 | C28 | 180.0° | 178.6° |
| C31 | C26 | C27 | H271 | 60.0° | 59.9° |
| C31 | C26 | C27 | H272 | 66.6° | 58.2° |
| H26 | C26 | C27 | C28 | 6.3° | 57.5° |
| H26 | C26 | C27 | H271 | 126.4° | 61.2° |
| H26 | C26 | C27 | H272 | 107.1° | 179.3° |
| H26 | C26 | C31 | O32 | 123.8° | 150.0° |
| C28 | C27 | H271 | H272 | 114.7° | 116.4° |
| C27 | C28 | O29 | O30 | 180.0° | 179.0° |
| C27 | C28 | O30 | H30 | 180.0° | 179.2° |
| H271 | C27 | C28 | O29 | 11.2° | 90.1° |
| H271 | C27 | C28 | O30 | 168.8° | 90.8° |
| H272 | C27 | C28 | O29 | 137.8° | 156.2° |
| H272 | C27 | C28 | O30 | 42.2° | 22.9° |
| O29 | C28 | O30 | H30 | 0.0° | 0.1° |
| O34 | C33 | C46 | C48 | 92.8° | 59.9° |
| O34 | C33 | C46 | H461 | 27.2° | 62.2° |
| O34 | C33 | C46 | H462 | 146.2° | 177.8° |
| C33 | C46 | C48 | C45 | 96.7° | 90.0° |
| C33 | C46 | C48 | H461 | 120.0° | 121.8° |
| C33 | C46 | C48 | H462 | 121.0° | 121.6° |
| C33 | C46 | H461 | H462 | 121.0° | 116.9° |
| C33 | C46 | C48 | C47 | 83.0° | 90.0° |
| O36 | P35 | O37 | O38 | 122.1° | 125.5° |
| O36 | P35 | O37 | C39 | 118.9° | 126.3° |
| O36 | P35 | O38 | C39 | 143.5° | 126.1° |
| O36 | P35 | O37 | H37 | 78.0° | 51.1° |
| O36 | P35 | O38 | H38 | 171.6° | 50.9° |
| O36 | P35 | C39 | F40 | 176.4° | 65.0° |
| O36 | P35 | C39 | F41 | 46.0° | 174.0° |
| O36 | P35 | C39 | C43 | 66.8° | 60.1° |
| O37 | P35 | O38 | C39 | 93.5° | 108.4° |
| O37 | P35 | O38 | H38 | 48.6° | 74.6° |
| O37 | P35 | C39 | F40 | 73.1° | 61.3° |
| O37 | P35 | C39 | F41 | 64.4° | 47.8° |
| O37 | P35 | C39 | C43 | 177.2° | 173.7° |
| O38 | P35 | O37 | H37 | 44.1° | 74.4° |
| O38 | P35 | C39 | F40 | 36.4° | 168.9° |
| O38 | P35 | C39 | F41 | 174.0° | 59.8° |
| O38 | P35 | C39 | C43 | 73.3° | 66.1° |
| C39 | P35 | O37 | H37 | 163.1° | 177.4° |
| C39 | P35 | O38 | H38 | 44.9° | 177.0° |
| P35 | C39 | F40 | F41 | 144.3° | 104.2° |
| P35 | C39 | F40 | C43 | 99.9° | 127.8° |
| P35 | C39 | F41 | C43 | 105.4° | 128.4° |
| P35 | C39 | C43 | C42 | 92.5° | 87.6° |
| P35 | C39 | C43 | C44 | 87.9° | 92.4° |
| F40 | C39 | F41 | C43 | 115.9° | 127.8° |
| F40 | C39 | C43 | C42 | 152.8° | 30.0° |
| F40 | C39 | C43 | C44 | 26.8° | 150.0° |
| F41 | C39 | C43 | C42 | 35.5° | 153.7° |
| F41 | C39 | C43 | C44 | 144.0° | 26.3° |
| C39 | C43 | C42 | C44 | 179.6° | 180.0° |
| C39 | C43 | C42 | C47 | 179.6° | 180.0° |
| C39 | C43 | C42 | H42 | 0.4° | 0.0° |
| C39 | C43 | C44 | C45 | 179.5° | 180.0° |
| C39 | C43 | C44 | H44 | 0.5° | 0.0° |
| C43 | C42 | C47 | H42 | 180.0° | 180.0° |
| C42 | C43 | C44 | C45 | 0.1° | 0.0° |
| C42 | C43 | C44 | H44 | 179.9° | 180.0° |
| C43 | C42 | C47 | C48 | 0.0° | 0.0° |
| C43 | C42 | C47 | H47 | 180.0° | 179.9° |
| C47 | C42 | C43 | C44 | 0.0° | 0.0° |
| C42 | C47 | C48 | C45 | 0.1° | 0.0° |
| C42 | C47 | C48 | C46 | 179.6° | 180.0° |
| C42 | C47 | C48 | H47 | 180.0° | 179.9° |
| H42 | C42 | C43 | C44 | 180.0° | 180.0° |
| H42 | C42 | C47 | C48 | 180.0° | 180.0° |
| H42 | C42 | C47 | H47 | 0.1° | 0.0° |
| C43 | C44 | C45 | H44 | 180.0° | 180.0° |
| C43 | C44 | C45 | C48 | 0.0° | 0.0° |
| C43 | C44 | C45 | H45 | 180.0° | 180.0° |
| C44 | C45 | C48 | H45 | 180.0° | 180.0° |
| C44 | C45 | C48 | C46 | 179.7° | 180.0° |
| C44 | C45 | C48 | C47 | 0.0° | 0.0° |
| H44 | C44 | C45 | C48 | 179.9° | 180.0° |
| H44 | C44 | C45 | H45 | 0.0° | 0.0° |
| C45 | C48 | C46 | C47 | 179.7° | 180.0° |
| C45 | C48 | C46 | H461 | 23.3° | 31.7° |
| C45 | C48 | C46 | H462 | 142.3° | 148.3° |
| C45 | C48 | C47 | H47 | 179.9° | 180.0° |
| H45 | C45 | C48 | C46 | 0.4° | 0.0° |
| H45 | C45 | C48 | C47 | 179.9° | 180.0° |
| C48 | C46 | H461 | H462 | 121.0° | 118.6° |
| C46 | C48 | C47 | H47 | 0.4° | 0.1° |
| H461 | C46 | C48 | C47 | 157.0° | 148.2° |
| H462 | C46 | C48 | C47 | 38.0° | 31.6° |
| O50 | C49 | N51 | C52 | 90.0° | 0.1° |
| O50 | C49 | N51 | H51 | 90.0° | 178.5° |
| C49 | N51 | C52 | H51 | 90.0° | 178.6° |
| C49 | N51 | C52 | C53 | 90.0° | 152.5° |
| C49 | N51 | C52 | C55 | 90.0° | 86.5° |
| C49 | N51 | C52 | H52 | 90.0° | 30.0° |
| N51 | C52 | C53 | C55 | 90.0° | 119.1° |
| N51 | C52 | C53 | H52 | 90.0° | 120.1° |
| N51 | C52 | C55 | H52 | 90.0° | 115.3° |
| N51 | C52 | C53 | S54 | 90.0° | 60.0° |
| N51 | C52 | C53 | H531 | 90.0° | 179.1° |
| N51 | C52 | C53 | H532 | 90.0° | 60.1° |
| N51 | C52 | C55 | O56 | 90.0° | 34.7° |
| N51 | C52 | C55 | N57 | 90.0° | 143.0° |
| H51 | N51 | C52 | C53 | 90.0° | 28.9° |
| H51 | N51 | C52 | C55 | 90.0° | 92.0° |
| H51 | N51 | C52 | H52 | 90.0° | 151.4° |
| C53 | C52 | C55 | H52 | 90.0° | 122.2° |
| C52 | C53 | S54 | H531 | 90.0° | 122.5° |
| C52 | C53 | S54 | H532 | 90.0° | 121.9° |
| C52 | C53 | H531 | H532 | 90.0° | 121.0° |
| C52 | C53 | S54 | H54 | 90.0° | 139.9° |
| C53 | C52 | C55 | O56 | 90.0° | 87.8° |
| C53 | C52 | C55 | N57 | 90.0° | 94.5° |
| C55 | C52 | C53 | S54 | 90.0° | 179.1° |
| C55 | C52 | C53 | H531 | 90.0° | 60.0° |
| C55 | C52 | C53 | H532 | 90.0° | 59.0° |
| C52 | C55 | O56 | N57 | 90.0° | 177.4° |
| C52 | C55 | N57 | H571 | 90.0° | 0.9° |
| C52 | C55 | N57 | H572 | 90.0° | 179.0° |
| H52 | C52 | C53 | S54 | 90.0° | 60.1° |
| H52 | C52 | C53 | H531 | 90.0° | 60.8° |
| H52 | C52 | C53 | H532 | 90.0° | 179.7° |
| H52 | C52 | C55 | O56 | 90.0° | 150.0° |
| H52 | C52 | C55 | N57 | 90.0° | 27.6° |
| S54 | C53 | H531 | H532 | 90.0° | 115.9° |
| H531 | C53 | S54 | H54 | 90.0° | 97.7° |
| H532 | C53 | S54 | H54 | 90.0° | 18.0° |
| O56 | C55 | N57 | H571 | 90.0° | 178.6° |
| O56 | C55 | N57 | H572 | 90.0° | 1.4° |
| C55 | N57 | H571 | H572 | 90.0° | 180.0° |
