XTU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C42 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C34 | sing | 1.38Å | 1.33Å | Aromatic |
| C1 | S2 | sing | 1.76Å | 1.65Å | |
| S2 | C5 | sing | 1.81Å | 1.65Å | |
| S2 | O4 | doub | 1.42Å | 1.40Å | |
| S2 | O3 | doub | 1.42Å | 1.40Å | |
| C5 | C6 | sing | 1.53Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.49Å | |
| C7 | C33 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.49Å | |
| C9 | N10 | sing | 1.47Å | 1.46Å | |
| N10 | C32 | sing | 1.47Å | 1.45Å | |
| N10 | C11 | sing | 1.35Å | 1.36Å | |
| C11 | C13 | sing | 1.51Å | 1.53Å | |
| C11 | O12 | doub | 1.21Å | 1.21Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C14 | C15 | sing | 1.51Å | 1.55Å | |
| C15 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | N18 | sing | 1.46Å | 1.44Å | |
| N18 | N23 | sing | 1.29Å | 1.33Å | Aromatic |
| N18 | N19 | sing | 1.29Å | 1.34Å | Aromatic |
| N19 | C20 | doub | 1.31Å | 1.34Å | Aromatic |
| C20 | N22 | sing | 1.33Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.48Å | |
| N22 | N23 | doub | 1.29Å | 1.27Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.36Å | Aromatic |
| C25 | C30 | doub | 1.38Å | 1.37Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.50Å | |
| C26 | F29 | sing | 1.40Å | 1.30Å | |
| C26 | F28 | sing | 1.40Å | 1.33Å | |
| C26 | F27 | sing | 1.40Å | 1.32Å | |
| C30 | C31 | sing | 1.38Å | 1.42Å | Aromatic |
| C32 | C33 | sing | 1.53Å | 1.50Å | |
| C34 | C35 | doub | 1.38Å | 1.37Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.38Å | Aromatic |
| C36 | C41 | doub | 1.38Å | 1.36Å | Aromatic |
| C36 | S37 | sing | 1.76Å | 1.69Å | |
| S37 | O40 | doub | 1.42Å | 1.40Å | |
| S37 | N39 | sing | 1.66Å | 1.62Å | |
| S37 | O38 | doub | 1.42Å | 1.38Å | |
| N39 | C44 | doub | 1.29Å | 1.28Å | |
| C44 | N45 | sing | 1.37Å | 1.38Å | |
| N45 | C46 | sing | 1.46Å | 1.49Å | |
| N45 | C47 | sing | 1.46Å | 1.48Å | |
| C41 | C42 | sing | 1.39Å | 1.40Å | Aromatic |
| C42 | F43 | sing | 1.35Å | 1.31Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.08Å | 1.08Å | |
| C31 | H21 | sing | 1.08Å | 1.08Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C32 | H23 | sing | 1.09Å | 1.10Å | |
| C33 | H24 | sing | 1.09Å | 1.10Å | |
| C33 | H25 | sing | 1.09Å | 1.10Å | |
| C34 | H26 | sing | 1.08Å | 1.08Å | |
| C35 | H27 | sing | 1.08Å | 1.08Å | |
| C44 | H28 | sing | 1.08Å | 1.08Å | |
| C47 | H29 | sing | 1.09Å | 1.10Å | |
| C47 | H30 | sing | 1.09Å | 1.10Å | |
| C47 | H31 | sing | 1.09Å | 1.10Å | |
| C46 | H32 | sing | 1.09Å | 1.10Å | |
| C46 | H33 | sing | 1.09Å | 1.10Å | |
| C46 | H34 | sing | 1.09Å | 1.10Å | |
| C41 | H35 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C42 | C1 | C34 | 117.9° | 120.0° |
| C42 | C1 | S2 | 126.9° | 120.0° |
| C1 | C42 | C41 | 124.1° | 119.9° |
| C1 | C42 | F43 | 118.2° | 120.0° |
| C34 | C1 | S2 | 115.2° | 120.0° |
| C1 | C34 | C35 | 119.6° | 120.0° |
| C1 | C34 | H26 | 120.2° | 120.0° |
| C1 | S2 | C5 | 86.0° | 104.5° |
| C1 | S2 | O4 | 117.8° | 104.3° |
| C1 | S2 | O3 | 104.4° | 104.3° |
| C5 | S2 | O4 | 111.3° | 110.5° |
| C5 | S2 | O3 | 115.2° | 110.6° |
| S2 | C5 | C6 | 104.0° | 109.5° |
| S2 | C5 | H9 | 110.8° | 109.5° |
| S2 | C5 | H10 | 110.8° | 109.4° |
| O4 | S2 | O3 | 117.9° | 121.0° |
| C5 | C6 | C7 | 115.0° | 109.5° |
| C6 | C5 | H9 | 110.8° | 109.5° |
| C6 | C5 | H10 | 110.8° | 109.4° |
| C5 | C6 | H11 | 108.1° | 109.5° |
| C5 | C6 | H12 | 108.1° | 109.4° |
| C6 | C7 | C33 | 112.6° | 109.5° |
| C6 | C7 | C8 | 114.9° | 109.5° |
| C7 | C6 | H11 | 108.1° | 109.5° |
| C7 | C6 | H12 | 108.1° | 109.5° |
| C6 | C7 | H13 | 105.1° | 109.5° |
| C33 | C7 | C8 | 113.2° | 109.5° |
| C7 | C33 | C32 | 103.5° | 109.3° |
| C33 | C7 | H13 | 105.0° | 109.4° |
| C7 | C33 | H24 | 111.0° | 109.5° |
| C7 | C33 | H25 | 110.9° | 109.5° |
| C7 | C8 | C9 | 104.6° | 109.4° |
| C8 | C7 | H13 | 104.9° | 109.4° |
| C7 | C8 | H14 | 110.7° | 109.5° |
| C7 | C8 | H15 | 110.7° | 109.4° |
| C8 | C9 | N10 | 106.5° | 108.8° |
| C9 | C8 | H14 | 110.7° | 109.5° |
| C9 | C8 | H15 | 110.7° | 109.5° |
| C8 | C9 | H16 | 110.2° | 109.6° |
| C8 | C9 | H17 | 110.2° | 109.6° |
| C9 | N10 | C32 | 112.0° | 118.7° |
| C9 | N10 | C11 | 121.4° | 120.6° |
| N10 | C9 | H16 | 110.2° | 109.5° |
| N10 | C9 | H17 | 110.2° | 109.5° |
| C32 | N10 | C11 | 126.3° | 120.6° |
| N10 | C32 | C33 | 106.0° | 108.8° |
| N10 | C32 | H22 | 110.3° | 109.5° |
| N10 | C32 | H23 | 110.3° | 109.6° |
| N10 | C11 | C13 | 116.1° | 120.0° |
| N10 | C11 | O12 | 121.3° | 120.0° |
| C13 | C11 | O12 | 122.5° | 120.0° |
| C11 | C13 | C14 | 110.1° | 109.5° |
| C11 | C13 | H1 | 109.3° | 109.5° |
| C11 | C13 | H2 | 109.3° | 109.5° |
| C13 | C14 | C15 | 112.7° | 109.5° |
| C14 | C13 | H1 | 109.3° | 109.5° |
| C14 | C13 | H2 | 109.3° | 109.4° |
| C13 | C14 | H18 | 108.7° | 109.5° |
| C13 | C14 | H19 | 108.7° | 109.5° |
| C14 | C15 | C31 | 117.8° | 120.0° |
| C14 | C15 | C16 | 123.2° | 119.9° |
| C15 | C14 | H18 | 108.6° | 109.4° |
| C15 | C14 | H19 | 108.6° | 109.4° |
| C31 | C15 | C16 | 119.0° | 120.0° |
| C15 | C31 | C30 | 120.4° | 120.0° |
| C15 | C31 | H21 | 119.8° | 120.0° |
| C15 | C16 | C24 | 122.0° | 120.0° |
| C15 | C16 | C17 | 121.0° | 120.0° |
| C24 | C16 | C17 | 116.9° | 120.0° |
| C16 | C24 | C25 | 117.8° | 120.0° |
| C16 | C24 | H8 | 121.1° | 120.0° |
| C16 | C17 | N18 | 115.4° | 109.5° |
| C16 | C17 | H3 | 108.0° | 109.4° |
| C16 | C17 | H4 | 108.0° | 109.5° |
| C17 | N18 | N23 | 127.4° | 125.5° |
| C17 | N18 | N19 | 120.2° | 125.4° |
| N18 | C17 | H3 | 108.0° | 109.5° |
| N18 | C17 | H4 | 108.0° | 109.5° |
| N23 | N18 | N19 | 112.4° | 109.1° |
| N18 | N23 | N22 | 107.5° | 108.7° |
| N18 | N19 | C20 | 103.2° | 107.9° |
| N19 | C20 | N22 | 109.0° | 106.9° |
| N19 | C20 | C21 | 128.4° | 126.6° |
| N22 | C20 | C21 | 122.5° | 126.5° |
| C20 | N22 | N23 | 107.9° | 107.4° |
| C20 | C21 | H5 | 109.5° | 109.5° |
| C20 | C21 | H6 | 109.5° | 109.5° |
| C20 | C21 | H7 | 109.5° | 109.5° |
| C24 | C25 | C30 | 122.4° | 120.0° |
| C24 | C25 | C26 | 120.4° | 120.0° |
| C25 | C24 | H8 | 121.1° | 120.0° |
| C30 | C25 | C26 | 117.1° | 120.0° |
| C25 | C30 | C31 | 118.2° | 120.0° |
| C25 | C30 | H20 | 120.9° | 120.0° |
| C25 | C26 | F29 | 115.8° | 109.5° |
| C25 | C26 | F28 | 114.7° | 109.5° |
| C25 | C26 | F27 | 111.6° | 109.5° |
| F29 | C26 | F28 | 108.9° | 109.5° |
| F29 | C26 | F27 | 99.5° | 109.4° |
| F28 | C26 | F27 | 104.8° | 109.5° |
| C31 | C30 | H20 | 120.9° | 120.0° |
| C30 | C31 | H21 | 119.8° | 120.0° |
| C33 | C32 | H22 | 110.3° | 109.6° |
| C33 | C32 | H23 | 110.3° | 109.6° |
| C32 | C33 | H24 | 111.0° | 109.5° |
| C32 | C33 | H25 | 111.0° | 109.5° |
| C34 | C35 | C36 | 122.8° | 120.1° |
| C35 | C34 | H26 | 120.2° | 120.0° |
| C34 | C35 | H27 | 118.6° | 119.9° |
| C35 | C36 | C41 | 118.8° | 120.0° |
| C35 | C36 | S37 | 120.6° | 120.0° |
| C36 | C35 | H27 | 118.6° | 120.0° |
| C41 | C36 | S37 | 120.5° | 120.0° |
| C36 | C41 | C42 | 116.8° | 120.0° |
| C36 | C41 | H35 | 121.6° | 120.0° |
| C36 | S37 | O40 | 110.8° | 106.4° |
| C36 | S37 | N39 | 106.0° | 107.3° |
| C36 | S37 | O38 | 104.7° | 106.4° |
| O40 | S37 | N39 | 105.4° | 106.4° |
| O40 | S37 | O38 | 122.2° | 123.1° |
| N39 | S37 | O38 | 106.8° | 106.4° |
| S37 | N39 | C44 | 115.8° | 120.0° |
| N39 | C44 | N45 | 119.1° | 120.0° |
| N39 | C44 | H28 | 120.4° | 120.0° |
| C44 | N45 | C46 | 121.2° | 120.0° |
| C44 | N45 | C47 | 118.5° | 120.0° |
| N45 | C44 | H28 | 120.4° | 120.0° |
| C46 | N45 | C47 | 120.3° | 120.0° |
| N45 | C46 | H32 | 109.5° | 109.5° |
| N45 | C46 | H33 | 109.5° | 109.5° |
| N45 | C46 | H34 | 109.5° | 109.5° |
| N45 | C47 | H29 | 109.5° | 109.5° |
| N45 | C47 | H30 | 109.5° | 109.5° |
| N45 | C47 | H31 | 109.5° | 109.5° |
| C41 | C42 | F43 | 117.7° | 120.1° |
| C42 | C41 | H35 | 121.6° | 120.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.4° |
| H5 | C21 | H7 | 109.5° | 109.4° |
| H6 | C21 | H7 | 109.4° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.4° |
| H14 | C8 | H15 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.8° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H22 | C32 | H23 | 109.5° | 109.8° |
| H24 | C33 | H25 | 109.5° | 109.5° |
| H29 | C47 | H30 | 109.5° | 109.4° |
| H29 | C47 | H31 | 109.5° | 109.5° |
| H30 | C47 | H31 | 109.5° | 109.4° |
| H32 | C46 | H33 | 109.5° | 109.5° |
| H32 | C46 | H34 | 109.5° | 109.4° |
| H33 | C46 | H34 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C42 | C1 | C34 | S2 | 178.5° | 179.7° |
| C42 | C1 | S2 | C5 | 73.7° | 65.0° |
| C42 | C1 | S2 | O4 | 38.3° | 179.0° |
| C42 | C1 | S2 | O3 | 171.3° | 51.1° |
| C42 | C1 | C34 | C35 | 0.7° | 0.0° |
| C1 | C42 | C41 | C36 | 0.6° | 0.0° |
| C1 | C42 | C41 | F43 | 179.0° | 180.0° |
| C42 | C1 | C34 | H26 | 179.3° | 180.0° |
| C1 | C42 | C41 | H35 | 179.3° | 180.0° |
| C34 | C1 | S2 | C5 | 104.6° | 115.2° |
| C34 | C1 | S2 | O4 | 143.4° | 0.8° |
| C34 | C1 | S2 | O3 | 10.4° | 128.6° |
| C1 | C34 | C35 | H26 | 180.0° | 180.0° |
| C1 | C34 | C35 | C36 | 0.2° | 0.0° |
| C34 | C1 | C42 | C41 | 1.0° | 0.0° |
| C34 | C1 | C42 | F43 | 180.0° | 180.0° |
| C1 | C34 | C35 | H27 | 179.8° | 180.0° |
| C1 | S2 | C5 | O4 | 118.3° | 111.6° |
| C1 | S2 | C5 | O3 | 104.0° | 111.7° |
| C1 | S2 | O4 | O3 | 126.6° | 116.8° |
| C1 | S2 | C5 | C6 | 146.3° | 180.0° |
| S2 | C1 | C34 | C35 | 179.2° | 179.7° |
| S2 | C1 | C42 | C41 | 179.2° | 179.7° |
| S2 | C1 | C42 | F43 | 1.7° | 0.2° |
| C1 | S2 | C5 | H9 | 94.6° | 59.9° |
| C1 | S2 | C5 | H10 | 27.2° | 60.1° |
| S2 | C1 | C34 | H26 | 0.8° | 0.3° |
| C5 | S2 | O4 | O3 | 136.4° | 131.5° |
| S2 | C5 | C6 | H9 | 119.1° | 120.1° |
| S2 | C5 | C6 | H10 | 119.1° | 120.0° |
| S2 | C5 | C6 | C7 | 172.9° | 180.0° |
| S2 | C5 | H9 | H10 | 122.6° | 120.0° |
| S2 | C5 | C6 | H11 | 66.3° | 60.0° |
| S2 | C5 | C6 | H12 | 52.1° | 60.0° |
| O4 | S2 | C5 | C6 | 95.4° | 68.4° |
| O4 | S2 | C5 | H9 | 23.7° | 51.6° |
| O4 | S2 | C5 | H10 | 145.5° | 171.7° |
| O3 | S2 | C5 | C6 | 42.3° | 68.3° |
| O3 | S2 | C5 | H9 | 161.4° | 171.6° |
| O3 | S2 | C5 | H10 | 76.9° | 51.6° |
| C5 | C6 | C7 | H11 | 120.8° | 120.0° |
| C5 | C6 | C7 | H12 | 120.8° | 120.0° |
| C5 | C6 | C7 | C33 | 94.6° | 175.0° |
| C5 | C6 | C7 | C8 | 37.0° | 65.0° |
| C6 | C5 | H9 | H10 | 122.6° | 119.9° |
| C5 | C6 | H11 | H12 | 117.5° | 120.0° |
| C5 | C6 | C7 | H13 | 151.7° | 55.0° |
| C6 | C7 | C33 | C8 | 132.5° | 120.0° |
| C6 | C7 | C33 | H13 | 113.8° | 120.1° |
| C6 | C7 | C8 | H13 | 114.8° | 120.0° |
| C6 | C7 | C8 | C9 | 165.6° | 178.6° |
| C6 | C7 | C33 | C32 | 163.6° | 178.6° |
| C7 | C6 | C5 | H9 | 53.7° | 59.9° |
| C7 | C6 | C5 | H10 | 68.0° | 60.0° |
| C7 | C6 | H11 | H12 | 117.5° | 120.0° |
| C6 | C7 | C8 | H14 | 46.4° | 58.6° |
| C6 | C7 | C8 | H15 | 75.2° | 61.4° |
| C6 | C7 | C33 | H24 | 77.4° | 61.4° |
| C6 | C7 | C33 | H25 | 44.5° | 58.7° |
| C33 | C7 | C8 | H13 | 113.8° | 119.9° |
| C33 | C7 | C8 | C9 | 63.1° | 61.4° |
| C7 | C33 | C32 | N10 | 62.2° | 54.6° |
| C7 | C33 | C32 | H24 | 119.1° | 120.0° |
| C7 | C33 | C32 | H25 | 119.0° | 119.9° |
| C33 | C7 | C6 | H11 | 26.2° | 65.0° |
| C33 | C7 | C6 | H12 | 144.6° | 55.0° |
| C33 | C7 | C8 | H14 | 177.7° | 178.7° |
| C33 | C7 | C8 | H15 | 56.2° | 58.6° |
| C7 | C33 | C32 | H22 | 57.2° | 65.1° |
| C7 | C33 | C32 | H23 | 178.4° | 174.4° |
| C7 | C33 | H24 | H25 | 122.8° | 120.1° |
| C7 | C8 | C9 | H14 | 119.2° | 120.0° |
| C7 | C8 | C9 | H15 | 119.2° | 119.9° |
| C7 | C8 | C9 | N10 | 59.7° | 54.6° |
| C8 | C7 | C33 | C32 | 64.0° | 61.3° |
| C8 | C7 | C6 | H11 | 157.8° | 55.1° |
| C8 | C7 | C6 | H12 | 83.8° | 175.1° |
| C7 | C8 | H14 | H15 | 122.3° | 120.0° |
| C7 | C8 | C9 | H16 | 59.9° | 65.1° |
| C7 | C8 | C9 | H17 | 179.2° | 174.4° |
| C8 | C7 | C33 | H24 | 55.1° | 58.6° |
| C8 | C7 | C33 | H25 | 177.0° | 178.7° |
| C8 | C9 | N10 | H16 | 119.5° | 119.8° |
| C8 | C9 | N10 | H17 | 119.5° | 119.8° |
| C8 | C9 | N10 | C32 | 67.9° | 53.6° |
| C8 | C9 | N10 | C11 | 105.8° | 126.4° |
| C9 | C8 | C7 | H13 | 50.8° | 58.6° |
| C9 | C8 | H14 | H15 | 122.3° | 120.1° |
| C8 | C9 | H16 | H17 | 121.3° | 120.4° |
| C9 | N10 | C32 | C11 | 173.3° | 180.0° |
| C9 | N10 | C11 | C13 | 176.2° | 180.0° |
| C9 | N10 | C11 | O12 | 6.7° | 0.3° |
| C9 | N10 | C32 | C33 | 69.3° | 53.6° |
| N10 | C9 | C8 | H14 | 178.9° | 174.6° |
| N10 | C9 | C8 | H15 | 59.6° | 65.3° |
| N10 | C9 | H16 | H17 | 121.4° | 120.3° |
| C9 | N10 | C32 | H22 | 50.2° | 66.2° |
| C9 | N10 | C32 | H23 | 171.3° | 173.4° |
| C32 | N10 | C11 | C13 | 3.5° | 0.0° |
| C32 | N10 | C11 | O12 | 179.4° | 179.7° |
| N10 | C32 | C33 | H22 | 119.5° | 119.7° |
| N10 | C32 | C33 | H23 | 119.4° | 119.8° |
| C32 | N10 | C9 | H16 | 51.7° | 66.2° |
| C32 | N10 | C9 | H17 | 172.6° | 173.4° |
| N10 | C32 | H22 | H23 | 121.6° | 120.3° |
| N10 | C32 | C33 | H24 | 56.9° | 65.3° |
| N10 | C32 | C33 | H25 | 178.8° | 174.6° |
| N10 | C11 | C13 | O12 | 177.0° | 179.7° |
| N10 | C11 | C13 | C14 | 165.1° | 179.8° |
| C11 | N10 | C32 | C33 | 104.1° | 126.4° |
| N10 | C11 | C13 | H1 | 45.0° | 59.7° |
| N10 | C11 | C13 | H2 | 74.7° | 60.3° |
| C11 | N10 | C9 | H16 | 134.7° | 113.8° |
| C11 | N10 | C9 | H17 | 13.7° | 6.6° |
| C11 | N10 | C32 | H22 | 136.5° | 113.9° |
| C11 | N10 | C32 | H23 | 15.4° | 6.6° |
| C11 | C13 | C14 | H1 | 120.1° | 120.0° |
| C11 | C13 | C14 | H2 | 120.1° | 120.0° |
| C11 | C13 | C14 | C15 | 175.5° | 180.0° |
| C11 | C13 | H1 | H2 | 119.7° | 120.0° |
| C11 | C13 | C14 | H18 | 55.1° | 60.0° |
| C11 | C13 | C14 | H19 | 64.0° | 60.1° |
| O12 | C11 | C13 | C14 | 17.8° | 0.0° |
| O12 | C11 | C13 | H1 | 137.9° | 120.0° |
| O12 | C11 | C13 | H2 | 102.3° | 120.0° |
| C13 | C14 | C15 | H18 | 120.5° | 120.0° |
| C13 | C14 | C15 | H19 | 120.5° | 120.0° |
| C13 | C14 | C15 | C31 | 95.3° | 95.0° |
| C13 | C14 | C15 | C16 | 85.1° | 84.7° |
| C14 | C13 | H1 | H2 | 119.7° | 120.0° |
| C13 | C14 | H18 | H19 | 118.6° | 120.1° |
| C14 | C15 | C31 | C16 | 179.6° | 179.7° |
| C14 | C15 | C16 | C24 | 178.8° | 179.7° |
| C14 | C15 | C16 | C17 | 1.6° | 0.3° |
| C14 | C15 | C31 | C30 | 178.3° | 179.7° |
| C15 | C14 | C13 | H1 | 64.4° | 60.0° |
| C15 | C14 | C13 | H2 | 55.4° | 60.0° |
| C15 | C14 | H18 | H19 | 118.5° | 119.9° |
| C14 | C15 | C31 | H21 | 1.7° | 0.2° |
| C31 | C15 | C16 | C24 | 0.8° | 0.0° |
| C31 | C15 | C16 | C17 | 177.9° | 179.9° |
| C15 | C31 | C30 | C25 | 4.3° | 0.1° |
| C15 | C31 | C30 | H21 | 180.0° | 179.8° |
| C31 | C15 | C14 | H18 | 25.1° | 145.0° |
| C31 | C15 | C14 | H19 | 144.2° | 25.0° |
| C15 | C31 | C30 | H20 | 175.7° | 180.0° |
| C15 | C16 | C24 | C17 | 177.3° | 180.0° |
| C15 | C16 | C17 | N18 | 116.7° | 85.0° |
| C15 | C16 | C24 | C25 | 1.6° | 0.0° |
| C16 | C15 | C31 | C30 | 2.2° | 0.1° |
| C15 | C16 | C17 | H3 | 122.5° | 155.0° |
| C15 | C16 | C17 | H4 | 4.2° | 35.0° |
| C15 | C16 | C24 | H8 | 178.4° | 180.0° |
| C16 | C15 | C14 | H18 | 154.4° | 35.3° |
| C16 | C15 | C14 | H19 | 35.4° | 155.3° |
| C16 | C15 | C31 | H21 | 177.8° | 179.9° |
| C24 | C16 | C17 | N18 | 66.1° | 95.0° |
| C16 | C24 | C25 | H8 | 180.0° | 180.0° |
| C16 | C24 | C25 | C30 | 0.7° | 0.0° |
| C16 | C24 | C25 | C26 | 179.2° | 180.0° |
| C24 | C16 | C17 | H3 | 54.8° | 25.0° |
| C24 | C16 | C17 | H4 | 173.1° | 145.0° |
| C16 | C17 | N18 | H3 | 120.9° | 120.0° |
| C16 | C17 | N18 | H4 | 120.9° | 120.0° |
| C16 | C17 | N18 | N23 | 93.8° | 89.9° |
| C16 | C17 | N18 | N19 | 89.5° | 89.5° |
| C17 | C16 | C24 | C25 | 178.9° | 180.0° |
| C16 | C17 | H3 | H4 | 117.3° | 120.0° |
| C17 | C16 | C24 | H8 | 1.2° | 0.0° |
| C17 | N18 | N23 | N19 | 176.9° | 179.5° |
| C17 | N18 | N19 | C20 | 176.6° | 179.8° |
| C17 | N18 | N23 | N22 | 177.6° | 180.0° |
| N18 | C17 | H3 | H4 | 117.3° | 120.0° |
| N23 | N18 | N19 | C20 | 0.5° | 0.3° |
| N18 | N23 | N22 | C20 | 1.6° | 0.5° |
| N23 | N18 | C17 | H3 | 27.1° | 30.1° |
| N23 | N18 | C17 | H4 | 145.3° | 150.1° |
| N18 | N19 | C20 | N22 | 1.5° | 0.0° |
| N18 | N19 | C20 | C21 | 177.5° | 179.7° |
| N19 | N18 | N23 | N22 | 0.7° | 0.5° |
| N19 | N18 | C17 | H3 | 149.6° | 150.5° |
| N19 | N18 | C17 | H4 | 31.3° | 30.5° |
| N19 | C20 | N22 | C21 | 176.2° | 179.7° |
| N19 | C20 | N22 | N23 | 2.0° | 0.3° |
| N19 | C20 | C21 | H5 | 0.0° | 89.7° |
| N19 | C20 | C21 | H6 | 120.0° | 30.3° |
| N19 | C20 | C21 | H7 | 120.0° | 150.4° |
| N22 | C20 | C21 | H5 | 175.5° | 90.0° |
| N22 | C20 | C21 | H6 | 55.4° | 150.0° |
| N22 | C20 | C21 | H7 | 64.5° | 30.0° |
| C21 | C20 | N22 | N23 | 178.3° | 180.0° |
| C20 | C21 | H5 | H6 | 120.0° | 120.0° |
| C20 | C21 | H5 | H7 | 120.0° | 120.0° |
| C20 | C21 | H6 | H7 | 120.0° | 120.1° |
| C24 | C25 | C30 | C26 | 179.9° | 180.0° |
| C24 | C25 | C26 | F29 | 140.6° | 90.0° |
| C24 | C25 | C26 | F28 | 12.4° | 30.0° |
| C24 | C25 | C26 | F27 | 106.6° | 150.0° |
| C24 | C25 | C30 | C31 | 3.5° | 0.0° |
| C24 | C25 | C30 | H20 | 176.5° | 180.0° |
| C30 | C25 | C26 | F29 | 39.5° | 90.0° |
| C30 | C25 | C26 | F28 | 167.7° | 150.1° |
| C30 | C25 | C26 | F27 | 73.3° | 30.0° |
| C25 | C30 | C31 | H20 | 180.0° | 179.9° |
| C30 | C25 | C24 | H8 | 179.3° | 180.0° |
| C25 | C30 | C31 | H21 | 175.7° | 179.9° |
| C25 | C26 | F29 | F28 | 131.0° | 120.0° |
| C25 | C26 | F29 | F27 | 119.8° | 120.0° |
| C25 | C26 | F28 | F27 | 122.7° | 120.0° |
| C26 | C25 | C30 | C31 | 176.4° | 179.9° |
| C26 | C25 | C24 | H8 | 0.8° | 0.0° |
| C26 | C25 | C30 | H20 | 3.6° | 0.0° |
| F29 | C26 | F28 | F27 | 105.6° | 120.0° |
| C32 | C33 | C7 | H13 | 49.8° | 58.6° |
| C33 | C32 | H22 | H23 | 121.6° | 120.4° |
| C32 | C33 | H24 | H25 | 122.8° | 120.1° |
| C34 | C35 | C36 | H27 | 180.0° | 180.0° |
| C34 | C35 | C36 | C41 | 0.2° | 0.0° |
| C34 | C35 | C36 | S37 | 179.7° | 180.0° |
| C35 | C36 | C41 | S37 | 179.9° | 180.0° |
| C35 | C36 | S37 | O40 | 155.2° | 156.4° |
| C35 | C36 | S37 | N39 | 41.4° | 90.0° |
| C35 | C36 | S37 | O38 | 71.3° | 23.6° |
| C35 | C36 | C41 | C42 | 0.1° | 0.0° |
| C36 | C35 | C34 | H26 | 179.8° | 180.0° |
| C35 | C36 | C41 | H35 | 179.9° | 180.0° |
| C41 | C36 | S37 | O40 | 24.9° | 23.6° |
| C41 | C36 | S37 | N39 | 138.7° | 90.0° |
| C41 | C36 | S37 | O38 | 108.6° | 156.5° |
| C36 | C41 | C42 | H35 | 180.0° | 180.0° |
| C36 | C41 | C42 | F43 | 179.7° | 180.0° |
| C41 | C36 | C35 | H27 | 179.8° | 180.0° |
| C36 | S37 | O40 | N39 | 114.2° | 114.2° |
| C36 | S37 | O40 | O38 | 124.0° | 122.9° |
| C36 | S37 | N39 | O38 | 111.2° | 113.5° |
| C36 | S37 | N39 | C44 | 176.3° | 180.0° |
| S37 | C36 | C41 | C42 | 180.0° | 180.0° |
| S37 | C36 | C35 | H27 | 0.3° | 0.0° |
| S37 | C36 | C41 | H35 | 0.0° | 0.0° |
| O40 | S37 | N39 | O38 | 131.3° | 132.9° |
| O40 | S37 | N39 | C44 | 58.7° | 66.4° |
| S37 | N39 | C44 | N45 | 179.1° | 180.0° |
| S37 | N39 | C44 | H28 | 0.9° | 0.0° |
| O38 | S37 | N39 | C44 | 72.5° | 66.5° |
| N39 | C44 | N45 | H28 | 180.0° | 180.0° |
| N39 | C44 | N45 | C46 | 163.1° | 0.0° |
| N39 | C44 | N45 | C47 | 17.8° | 180.0° |
| C44 | N45 | C46 | C47 | 179.1° | 180.0° |
| C44 | N45 | C47 | H29 | 180.0° | 90.0° |
| C44 | N45 | C47 | H30 | 60.0° | 150.0° |
| C44 | N45 | C47 | H31 | 60.0° | 30.0° |
| C44 | N45 | C46 | H32 | 180.0° | 89.9° |
| C44 | N45 | C46 | H33 | 60.0° | 150.0° |
| C44 | N45 | C46 | H34 | 60.0° | 30.0° |
| C46 | N45 | C44 | H28 | 16.9° | 180.0° |
| C46 | N45 | C47 | H29 | 0.9° | 90.0° |
| C46 | N45 | C47 | H30 | 120.9° | 30.0° |
| C46 | N45 | C47 | H31 | 119.1° | 150.0° |
| N45 | C46 | H32 | H33 | 120.0° | 120.1° |
| N45 | C46 | H32 | H34 | 120.0° | 120.0° |
| N45 | C46 | H33 | H34 | 120.0° | 120.0° |
| C47 | N45 | C44 | H28 | 162.2° | 0.0° |
| N45 | C47 | H29 | H30 | 120.0° | 120.0° |
| N45 | C47 | H29 | H31 | 120.0° | 120.1° |
| N45 | C47 | H30 | H31 | 120.0° | 120.0° |
| C47 | N45 | C46 | H32 | 0.9° | 90.0° |
| C47 | N45 | C46 | H33 | 119.1° | 30.1° |
| C47 | N45 | C46 | H34 | 120.9° | 150.0° |
| F43 | C42 | C41 | H35 | 0.3° | 0.0° |
| H1 | C13 | C14 | H18 | 175.2° | 180.0° |
| H1 | C13 | C14 | H19 | 56.1° | 60.0° |
| H2 | C13 | C14 | H18 | 65.0° | 59.9° |
| H2 | C13 | C14 | H19 | 175.9° | 180.0° |
| H5 | C21 | H6 | H7 | 120.0° | 119.9° |
| H9 | C5 | C6 | H11 | 174.6° | 180.0° |
| H9 | C5 | C6 | H12 | 67.1° | 60.1° |
| H10 | C5 | C6 | H11 | 52.8° | 60.0° |
| H10 | C5 | C6 | H12 | 171.2° | 180.0° |
| H11 | C6 | C7 | H13 | 87.5° | 175.0° |
| H12 | C6 | C7 | H13 | 30.9° | 65.0° |
| H13 | C7 | C8 | H14 | 68.4° | 61.4° |
| H13 | C7 | C8 | H15 | 170.0° | 178.6° |
| H13 | C7 | C33 | H24 | 168.9° | 178.5° |
| H13 | C7 | C33 | H25 | 69.2° | 61.4° |
| H14 | C8 | C9 | H16 | 59.3° | 54.9° |
| H14 | C8 | C9 | H17 | 61.6° | 65.7° |
| H15 | C8 | C9 | H16 | 179.1° | 175.0° |
| H15 | C8 | C9 | H17 | 60.0° | 54.4° |
| H20 | C30 | C31 | H21 | 4.3° | 0.1° |
| H22 | C32 | C33 | H24 | 176.3° | 175.0° |
| H22 | C32 | C33 | H25 | 61.8° | 54.9° |
| H23 | C32 | C33 | H24 | 62.6° | 54.4° |
| H23 | C32 | C33 | H25 | 59.4° | 65.7° |
| H26 | C34 | C35 | H27 | 0.2° | 0.0° |
| H29 | C47 | H30 | H31 | 120.0° | 119.9° |
| H32 | C46 | H33 | H34 | 120.0° | 119.9° |
