X1I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F10 | C02 | sing | 1.34Å | 1.35Å | |
| C02 | C05 | doub | 1.37Å | 1.40Å | Aromatic |
| C02 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.34Å | 1.40Å | Aromatic |
| C52 | C51 | doub | 1.38Å | 1.39Å | Aromatic |
| C52 | N53 | sing | 1.33Å | 1.34Å | Aromatic |
| C42 | N43 | doub | 1.29Å | 1.47Å | |
| C42 | C37 | sing | 1.47Å | 1.53Å | |
| C61 | C57 | sing | 1.52Å | 1.54Å | |
| C13 | C14 | doub | 1.37Å | 1.40Å | Aromatic |
| C13 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| N43 | C44 | sing | 1.39Å | 1.48Å | |
| C51 | C47 | sing | 1.39Å | 1.39Å | Aromatic |
| C60 | C57 | sing | 1.53Å | 1.54Å | |
| C14 | C11 | sing | 1.36Å | 1.41Å | Aromatic |
| C06 | C09 | sing | 1.49Å | 1.49Å | |
| C06 | C03 | doub | 1.40Å | 1.41Å | Aromatic |
| C57 | O56 | sing | 1.49Å | 1.43Å | |
| C57 | C59 | sing | 1.53Å | 1.54Å | |
| C09 | N12 | doub | 1.35Å | 1.32Å | Aromatic |
| N53 | C49 | doub | 1.33Å | 1.34Å | Aromatic |
| C04 | F08 | sing | 1.37Å | 1.35Å | |
| C04 | C01 | doub | 1.36Å | 1.41Å | Aromatic |
| C37 | C41 | doub | 1.39Å | 1.40Å | Aromatic |
| C37 | C40 | sing | 1.39Å | 1.40Å | Aromatic |
| C44 | C45 | sing | 1.53Å | 1.53Å | |
| C44 | O48 | doub | 1.20Å | 1.21Å | |
| C47 | C46 | sing | 1.51Å | 1.52Å | |
| C47 | C50 | doub | 1.39Å | 1.39Å | Aromatic |
| O56 | C55 | sing | 1.36Å | 1.43Å | |
| C45 | C46 | sing | 1.55Å | 1.53Å | |
| C45 | N54 | sing | 1.46Å | 1.47Å | |
| C11 | C15 | doub | 1.37Å | 1.01Å | Aromatic |
| C41 | N38 | sing | 1.34Å | 1.33Å | Aromatic |
| C40 | C39 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C01 | sing | 1.41Å | 1.40Å | Aromatic |
| C03 | IR07 | sing | 2.06Å | 2.02Å | |
| N12 | C15 | sing | 1.36Å | 1.34Å | Aromatic |
| N12 | IR07 | sing | 2.16Å | 2.00Å | |
| C49 | C50 | sing | 1.38Å | 1.39Å | Aromatic |
| C55 | N54 | sing | 1.35Å | 1.46Å | |
| C55 | O58 | doub | 1.22Å | 1.21Å | |
| N38 | C36 | doub | 1.33Å | 1.33Å | Aromatic |
| N38 | IR07 | sing | 2.30Å | 2.00Å | |
| C39 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| F25 | C22 | sing | 1.37Å | 1.35Å | |
| C19 | C22 | doub | 1.37Å | 1.40Å | Aromatic |
| C19 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C36 | C33 | sing | 1.47Å | 1.48Å | |
| IR07 | C17 | sing | 2.07Å | 2.01Å | |
| IR07 | N16 | sing | 2.30Å | 2.01Å | |
| IR07 | N27 | sing | 2.10Å | 2.01Å | |
| C22 | C18 | sing | 1.35Å | 1.40Å | Aromatic |
| C17 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | N16 | doub | 1.32Å | 1.33Å | Aromatic |
| C33 | C34 | sing | 1.39Å | 1.40Å | Aromatic |
| N16 | C32 | sing | 1.34Å | 1.33Å | Aromatic |
| C18 | C21 | doub | 1.37Å | 1.40Å | Aromatic |
| N27 | C30 | doub | 1.34Å | 1.34Å | Aromatic |
| N27 | C23 | sing | 1.33Å | 1.34Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C23 | sing | 1.47Å | 1.49Å | |
| C34 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | F24 | sing | 1.34Å | 1.35Å | |
| C23 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C32 | C35 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C35 | sing | 1.37Å | 1.40Å | Aromatic |
| C26 | C29 | doub | 1.37Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | H1 | sing | 0.93Å | 1.08Å | |
| C05 | H2 | sing | 0.94Å | 1.08Å | |
| C11 | H3 | sing | 0.94Å | 1.08Å | |
| C13 | H4 | sing | 0.94Å | 1.08Å | |
| C14 | H5 | sing | 0.94Å | 1.08Å | |
| C15 | H6 | sing | 0.93Å | 1.08Å | |
| C18 | H7 | sing | 0.94Å | 1.08Å | |
| C19 | H8 | sing | 0.92Å | 1.08Å | |
| C26 | H9 | sing | 0.94Å | 1.08Å | |
| C28 | H10 | sing | 0.94Å | 1.08Å | |
| C29 | H11 | sing | 0.94Å | 1.08Å | |
| C30 | H12 | sing | 0.94Å | 1.08Å | |
| C31 | H13 | sing | 0.94Å | 1.08Å | |
| C32 | H14 | sing | 0.94Å | 1.08Å | |
| C34 | H15 | sing | 0.94Å | 1.08Å | |
| C35 | H16 | sing | 0.94Å | 1.08Å | |
| C39 | H17 | sing | 0.94Å | 1.08Å | |
| C40 | H18 | sing | 0.94Å | 1.08Å | |
| C41 | H19 | sing | 0.93Å | 1.08Å | |
| C42 | H20 | sing | 0.94Å | 1.08Å | |
| C45 | H21 | sing | 0.99Å | 1.10Å | |
| C46 | H22 | sing | 0.98Å | 1.10Å | |
| C46 | H23 | sing | 0.98Å | 1.10Å | |
| C49 | H24 | sing | 0.94Å | 1.08Å | |
| C50 | H25 | sing | 0.94Å | 1.08Å | |
| C51 | H26 | sing | 0.94Å | 1.08Å | |
| C52 | H27 | sing | 0.94Å | 1.08Å | |
| C59 | H28 | sing | 0.97Å | 1.10Å | |
| C59 | H29 | sing | 0.97Å | 1.10Å | |
| C59 | H30 | sing | 0.97Å | 1.10Å | |
| C60 | H31 | sing | 0.97Å | 1.10Å | |
| C60 | H32 | sing | 0.97Å | 1.10Å | |
| C60 | H33 | sing | 0.97Å | 1.10Å | |
| C61 | H34 | sing | 0.97Å | 1.10Å | |
| C61 | H35 | sing | 0.97Å | 1.10Å | |
| C61 | H36 | sing | 0.97Å | 1.10Å | |
| N54 | H37 | sing | 0.88Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F10 | C02 | C05 | 118.4° | 114.4° |
| F10 | C02 | C06 | 121.4° | 123.8° |
| C05 | C02 | C06 | 120.1° | 121.8° |
| C02 | C05 | C04 | 120.4° | 119.5° |
| C02 | C05 | H2 | 119.8° | 120.3° |
| C02 | C06 | C09 | 126.9° | 127.8° |
| C02 | C06 | C03 | 119.2° | 119.7° |
| C05 | C04 | F08 | 119.4° | 119.7° |
| C05 | C04 | C01 | 120.4° | 120.0° |
| C04 | C05 | H2 | 119.8° | 120.2° |
| C51 | C52 | N53 | 120.0° | 123.6° |
| C52 | C51 | C47 | 118.7° | 119.8° |
| C52 | C51 | H26 | 120.6° | 120.1° |
| C51 | C52 | H27 | 120.0° | 118.3° |
| C52 | N53 | C49 | 122.1° | 116.7° |
| N53 | C52 | H27 | 120.0° | 118.0° |
| N43 | C42 | C37 | 118.7° | 125.4° |
| C42 | N43 | C44 | 124.2° | 128.3° |
| N43 | C42 | H20 | 120.7° | 116.1° |
| C42 | C37 | C41 | 119.0° | 119.5° |
| C42 | C37 | C40 | 120.4° | 122.9° |
| C37 | C42 | H20 | 120.7° | 118.5° |
| C61 | C57 | C60 | 108.6° | 111.0° |
| C61 | C57 | O56 | 107.5° | 100.1° |
| C61 | C57 | C59 | 108.5° | 110.9° |
| C57 | C61 | H34 | 109.5° | 110.0° |
| C57 | C61 | H35 | 109.5° | 109.7° |
| C57 | C61 | H36 | 109.5° | 109.8° |
| C14 | C13 | C09 | 114.8° | 119.9° |
| C13 | C14 | C11 | 117.9° | 118.8° |
| C14 | C13 | H4 | 122.6° | 119.6° |
| C13 | C14 | H5 | 121.1° | 120.5° |
| C13 | C09 | C06 | 128.3° | 122.6° |
| C13 | C09 | N12 | 116.6° | 122.6° |
| C09 | C13 | H4 | 122.6° | 120.5° |
| N43 | C44 | C45 | 126.7° | 124.8° |
| N43 | C44 | O48 | 119.9° | 119.4° |
| C51 | C47 | C46 | 118.9° | 121.6° |
| C51 | C47 | C50 | 120.2° | 116.5° |
| C47 | C51 | H26 | 120.6° | 120.1° |
| C60 | C57 | O56 | 111.1° | 111.9° |
| C60 | C57 | C59 | 109.6° | 112.2° |
| C57 | C60 | H31 | 109.5° | 109.7° |
| C57 | C60 | H32 | 109.5° | 109.7° |
| C57 | C60 | H33 | 109.5° | 110.0° |
| C14 | C11 | C15 | 123.6° | 118.6° |
| C14 | C11 | H3 | 118.2° | 120.7° |
| C11 | C14 | H5 | 121.0° | 120.7° |
| C09 | C06 | C03 | 113.8° | 112.4° |
| C06 | C09 | N12 | 115.1° | 114.8° |
| C06 | C03 | C01 | 121.3° | 115.0° |
| C06 | C03 | IR07 | 113.3° | 116.8° |
| O56 | C57 | C59 | 111.4° | 110.1° |
| C57 | O56 | C55 | 125.2° | 126.7° |
| C57 | C59 | H28 | 109.5° | 110.0° |
| C57 | C59 | H29 | 109.4° | 109.7° |
| C57 | C59 | H30 | 109.5° | 109.7° |
| C09 | N12 | C15 | 121.7° | 114.8° |
| C09 | N12 | IR07 | 116.5° | 111.3° |
| N53 | C49 | C50 | 120.6° | 123.6° |
| N53 | C49 | H24 | 119.7° | 118.0° |
| F08 | C04 | C01 | 120.3° | 120.3° |
| C04 | C01 | C03 | 118.7° | 124.0° |
| C04 | C01 | H1 | 120.7° | 113.8° |
| C41 | C37 | C40 | 120.6° | 117.0° |
| C37 | C41 | N38 | 120.6° | 122.8° |
| C37 | C41 | H19 | 119.7° | 118.1° |
| C37 | C40 | C39 | 116.6° | 120.0° |
| C37 | C40 | H18 | 121.7° | 120.3° |
| C45 | C44 | O48 | 113.4° | 115.7° |
| C44 | C45 | C46 | 124.7° | 116.9° |
| C44 | C45 | N54 | 107.9° | 107.6° |
| C44 | C45 | H21 | 106.2° | 107.2° |
| C46 | C47 | C50 | 120.7° | 121.9° |
| C47 | C46 | C45 | 104.3° | 117.2° |
| C47 | C46 | H22 | 110.8° | 107.9° |
| C47 | C46 | H23 | 110.8° | 108.7° |
| C47 | C50 | C49 | 118.2° | 119.8° |
| C47 | C50 | H25 | 120.9° | 120.0° |
| O56 | C55 | N54 | 128.3° | 109.0° |
| O56 | C55 | O58 | 116.6° | 126.6° |
| C46 | C45 | N54 | 104.1° | 108.4° |
| C46 | C45 | H21 | 106.1° | 107.8° |
| C45 | C46 | H22 | 110.8° | 108.2° |
| C45 | C46 | H23 | 110.7° | 108.0° |
| C45 | N54 | C55 | 115.7° | 127.6° |
| N54 | C45 | H21 | 106.8° | 108.8° |
| C45 | N54 | H37 | 122.2° | 115.4° |
| C11 | C15 | N12 | 125.4° | 125.4° |
| C15 | C11 | H3 | 118.2° | 120.7° |
| C11 | C15 | H6 | 117.3° | 116.7° |
| C41 | N38 | C36 | 120.8° | 118.5° |
| C41 | N38 | IR07 | 123.2° | 118.7° |
| N38 | C41 | H19 | 119.7° | 117.9° |
| C40 | C39 | C36 | 120.2° | 118.2° |
| C40 | C39 | H17 | 119.8° | 120.9° |
| C39 | C40 | H18 | 121.7° | 119.6° |
| C01 | C03 | IR07 | 125.5° | 127.8° |
| C03 | C01 | H1 | 120.7° | 122.2° |
| C03 | IR07 | N12 | 81.3° | 76.4° |
| C03 | IR07 | N38 | 95.4° | 102.3° |
| C03 | IR07 | C17 | 80.6° | 88.2° |
| C03 | IR07 | N16 | 175.0° | 172.9° |
| C03 | IR07 | N27 | 107.1° | 96.5° |
| C15 | N12 | IR07 | 121.8° | 125.6° |
| N12 | C15 | H6 | 117.3° | 117.9° |
| N12 | IR07 | N38 | 80.0° | 60.0° |
| N12 | IR07 | C17 | 96.2° | 164.4° |
| N12 | IR07 | N16 | 96.5° | 109.3° |
| N12 | IR07 | N27 | 170.3° | 116.5° |
| C50 | C49 | H24 | 119.7° | 118.3° |
| C49 | C50 | H25 | 120.9° | 120.2° |
| N54 | C55 | O58 | 115.1° | 124.5° |
| C55 | N54 | H37 | 122.1° | 117.0° |
| C36 | N38 | IR07 | 116.0° | 83.7° |
| N38 | C36 | C39 | 121.2° | 122.6° |
| N38 | C36 | C33 | 114.4° | 113.9° |
| N38 | IR07 | C17 | 174.9° | 122.1° |
| N38 | IR07 | N16 | 79.8° | 84.4° |
| N38 | IR07 | N27 | 103.6° | 158.8° |
| C39 | C36 | C33 | 124.4° | 123.5° |
| C36 | C39 | H17 | 119.9° | 120.8° |
| F25 | C22 | C19 | 120.2° | 120.6° |
| F25 | C22 | C18 | 120.1° | 119.4° |
| C22 | C19 | C17 | 119.1° | 124.7° |
| C19 | C22 | C18 | 119.7° | 120.0° |
| C22 | C19 | H8 | 120.5° | 116.7° |
| C19 | C17 | IR07 | 123.5° | 116.8° |
| C19 | C17 | C20 | 121.9° | 112.7° |
| C17 | C19 | H8 | 120.4° | 118.6° |
| C36 | C33 | N16 | 114.4° | 113.1° |
| C36 | C33 | C34 | 123.7° | 123.4° |
| C17 | IR07 | N16 | 104.1° | 86.2° |
| C17 | IR07 | N27 | 80.7° | 67.7° |
| IR07 | C17 | C20 | 114.6° | 129.9° |
| N16 | IR07 | N27 | 75.6° | 77.3° |
| IR07 | N16 | C33 | 115.5° | 92.6° |
| IR07 | N16 | C32 | 124.5° | 133.1° |
| IR07 | N27 | C30 | 121.9° | 116.8° |
| IR07 | N27 | C23 | 116.6° | 124.7° |
| C22 | C18 | C21 | 120.4° | 119.3° |
| C22 | C18 | H7 | 119.8° | 120.3° |
| C17 | C20 | C21 | 118.3° | 124.2° |
| C17 | C20 | C23 | 113.4° | 103.5° |
| N16 | C33 | C34 | 121.9° | 123.4° |
| C33 | N16 | C32 | 120.0° | 117.0° |
| C33 | C34 | C31 | 120.0° | 118.6° |
| C33 | C34 | H15 | 120.0° | 120.5° |
| N16 | C32 | C35 | 120.7° | 123.6° |
| N16 | C32 | H14 | 119.7° | 118.0° |
| C18 | C21 | C20 | 120.6° | 119.1° |
| C18 | C21 | F24 | 118.2° | 118.4° |
| C21 | C18 | H7 | 119.8° | 120.4° |
| C30 | N27 | C23 | 121.4° | 116.3° |
| N27 | C30 | C26 | 121.1° | 124.0° |
| N27 | C30 | H12 | 119.5° | 117.7° |
| N27 | C23 | C20 | 114.5° | 112.3° |
| N27 | C23 | C28 | 120.4° | 123.5° |
| C21 | C20 | C23 | 128.2° | 132.2° |
| C20 | C21 | F24 | 121.2° | 122.5° |
| C20 | C23 | C28 | 125.1° | 124.0° |
| C34 | C31 | C35 | 116.5° | 118.9° |
| C34 | C31 | H13 | 121.7° | 120.5° |
| C31 | C34 | H15 | 120.0° | 120.8° |
| C30 | C26 | C29 | 119.2° | 118.5° |
| C30 | C26 | H9 | 120.4° | 120.7° |
| C26 | C30 | H12 | 119.4° | 118.4° |
| C23 | C28 | C29 | 119.9° | 118.9° |
| C23 | C28 | H10 | 120.0° | 120.6° |
| C32 | C35 | C31 | 120.9° | 118.4° |
| C35 | C32 | H14 | 119.6° | 118.3° |
| C32 | C35 | H16 | 119.5° | 120.8° |
| C35 | C31 | H13 | 121.8° | 120.7° |
| C31 | C35 | H16 | 119.6° | 120.8° |
| C26 | C29 | C28 | 118.0° | 118.8° |
| C29 | C26 | H9 | 120.4° | 120.8° |
| C26 | C29 | H11 | 121.0° | 120.7° |
| C29 | C28 | H10 | 120.1° | 120.5° |
| C28 | C29 | H11 | 121.0° | 120.5° |
| H22 | C46 | H23 | 109.5° | 106.4° |
| H28 | C59 | H29 | 109.5° | 109.2° |
| H28 | C59 | H30 | 109.5° | 109.2° |
| H29 | C59 | H30 | 109.5° | 108.9° |
| H31 | C60 | H32 | 109.4° | 108.9° |
| H31 | C60 | H33 | 109.4° | 109.2° |
| H32 | C60 | H33 | 109.5° | 109.3° |
| H34 | C61 | H35 | 109.5° | 109.3° |
| H34 | C61 | H36 | 109.5° | 109.2° |
| H35 | C61 | H36 | 109.4° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F10 | C02 | C05 | C06 | 180.0° | 177.5° |
| F10 | C02 | C05 | C04 | 179.9° | 179.3° |
| F10 | C02 | C06 | C09 | 0.1° | 3.5° |
| F10 | C02 | C06 | C03 | 179.9° | 179.5° |
| F10 | C02 | C05 | H2 | 0.1° | 1.1° |
| C02 | C05 | C04 | H2 | 180.0° | 179.6° |
| C05 | C02 | C06 | C09 | 180.0° | 179.3° |
| C05 | C02 | C06 | C03 | 0.0° | 3.2° |
| C02 | C05 | C04 | F08 | 180.0° | 179.5° |
| C02 | C05 | C04 | C01 | 0.1° | 0.5° |
| C06 | C02 | C05 | C04 | 0.0° | 1.8° |
| C02 | C06 | C09 | C13 | 0.1° | 12.2° |
| C02 | C06 | C09 | C03 | 180.0° | 176.3° |
| C02 | C06 | C09 | N12 | 179.8° | 167.7° |
| C02 | C06 | C03 | C01 | 0.1° | 3.1° |
| C02 | C06 | C03 | IR07 | 179.9° | 169.5° |
| C06 | C02 | C05 | H2 | 180.0° | 178.6° |
| C05 | C04 | F08 | C01 | 179.9° | 180.0° |
| C05 | C04 | C01 | C03 | 0.1° | 0.7° |
| C05 | C04 | C01 | H1 | 179.9° | 180.0° |
| C51 | C52 | N53 | H27 | 180.0° | 179.9° |
| C52 | C51 | C47 | H26 | 180.0° | 179.5° |
| C51 | C52 | N53 | C49 | 0.2° | 0.0° |
| C52 | C51 | C47 | C46 | 178.3° | 179.3° |
| C52 | C51 | C47 | C50 | 2.9° | 1.2° |
| N53 | C52 | C51 | C47 | 1.5° | 0.5° |
| C52 | N53 | C49 | C50 | 0.4° | 0.2° |
| C52 | N53 | C49 | H24 | 179.6° | 180.0° |
| N53 | C52 | C51 | H26 | 178.6° | 180.0° |
| N43 | C42 | C37 | H20 | 180.0° | 179.8° |
| N43 | C42 | C37 | C41 | 102.8° | 125.3° |
| N43 | C42 | C37 | C40 | 75.0° | 64.6° |
| C42 | N43 | C44 | C45 | 179.0° | 179.0° |
| C42 | N43 | C44 | O48 | 1.2° | 5.3° |
| C37 | C42 | N43 | C44 | 13.6° | 30.6° |
| C42 | C37 | C41 | C40 | 177.8° | 170.7° |
| C42 | C37 | C41 | N38 | 178.5° | 177.7° |
| C42 | C37 | C40 | C39 | 179.1° | 177.2° |
| C42 | C37 | C40 | H18 | 0.8° | 6.0° |
| C42 | C37 | C41 | H19 | 1.5° | 10.4° |
| C61 | C57 | C60 | O56 | 118.0° | 110.9° |
| C61 | C57 | C60 | C59 | 118.4° | 124.7° |
| C61 | C57 | O56 | C59 | 118.8° | 116.9° |
| C61 | C57 | O56 | C55 | 165.8° | 177.7° |
| C61 | C57 | C59 | H28 | 180.0° | 61.2° |
| C61 | C57 | C59 | H29 | 60.0° | 59.1° |
| C61 | C57 | C59 | H30 | 60.0° | 178.6° |
| C61 | C57 | C60 | H31 | 180.0° | 179.4° |
| C61 | C57 | C60 | H32 | 60.0° | 59.9° |
| C61 | C57 | C60 | H33 | 60.0° | 60.5° |
| C57 | C61 | H34 | H35 | 120.0° | 120.5° |
| C57 | C61 | H34 | H36 | 120.0° | 120.6° |
| C57 | C61 | H35 | H36 | 120.0° | 120.2° |
| C14 | C13 | C09 | H4 | 180.0° | 178.6° |
| C13 | C14 | C11 | H5 | 180.0° | 179.6° |
| C14 | C13 | C09 | C06 | 180.0° | 179.7° |
| C14 | C13 | C09 | N12 | 0.1° | 0.5° |
| C13 | C14 | C11 | C15 | 0.2° | 0.4° |
| C13 | C14 | C11 | H3 | 179.8° | 179.7° |
| C09 | C13 | C14 | C11 | 0.1° | 0.7° |
| C13 | C09 | C06 | N12 | 179.9° | 179.8° |
| C13 | C09 | C06 | C03 | 180.0° | 164.2° |
| C13 | C09 | N12 | C15 | 0.3° | 0.0° |
| C13 | C09 | N12 | IR07 | 179.9° | 150.2° |
| C09 | C13 | C14 | H5 | 179.9° | 179.7° |
| N43 | C44 | C45 | O48 | 177.9° | 175.8° |
| N43 | C44 | C45 | C46 | 78.6° | 13.6° |
| N43 | C44 | C45 | N54 | 159.1° | 135.8° |
| C44 | N43 | C42 | H20 | 166.4° | 149.6° |
| N43 | C44 | C45 | H21 | 44.9° | 107.4° |
| C51 | C47 | C46 | C50 | 175.4° | 178.0° |
| C51 | C47 | C46 | C45 | 75.7° | 111.6° |
| C51 | C47 | C50 | C49 | 3.0° | 1.4° |
| C51 | C47 | C46 | H22 | 43.5° | 126.1° |
| C51 | C47 | C46 | H23 | 165.2° | 11.2° |
| C51 | C47 | C50 | H25 | 177.0° | 179.9° |
| C47 | C51 | C52 | H27 | 178.5° | 179.5° |
| C60 | C57 | O56 | C59 | 122.5° | 125.5° |
| C60 | C57 | O56 | C55 | 75.5° | 60.1° |
| C60 | C57 | C59 | H28 | 61.6° | 63.6° |
| C60 | C57 | C59 | H29 | 58.4° | 176.2° |
| C60 | C57 | C59 | H30 | 178.4° | 56.6° |
| C57 | C60 | H31 | H32 | 120.0° | 120.1° |
| C57 | C60 | H31 | H33 | 120.0° | 120.6° |
| C57 | C60 | H32 | H33 | 120.0° | 120.7° |
| C60 | C57 | C61 | H34 | 180.0° | 61.1° |
| C60 | C57 | C61 | H35 | 60.0° | 59.1° |
| C60 | C57 | C61 | H36 | 60.0° | 178.7° |
| C14 | C11 | C15 | H3 | 180.0° | 179.9° |
| C14 | C11 | C15 | N12 | 0.1° | 0.2° |
| C11 | C14 | C13 | H4 | 179.9° | 179.3° |
| C14 | C11 | C15 | H6 | 179.9° | 179.9° |
| C09 | C06 | C03 | C01 | 179.9° | 179.7° |
| C09 | C06 | C03 | IR07 | 0.1° | 7.1° |
| C06 | C09 | N12 | C15 | 179.8° | 179.8° |
| C06 | C09 | N12 | IR07 | 0.2° | 29.9° |
| C06 | C09 | C13 | H4 | 0.0° | 1.0° |
| C03 | C06 | C09 | N12 | 0.1° | 16.0° |
| C06 | C03 | C01 | C04 | 0.1° | 2.0° |
| C06 | C03 | C01 | IR07 | 179.8° | 171.6° |
| C06 | C03 | IR07 | N12 | 0.0° | 17.4° |
| C06 | C03 | IR07 | N38 | 79.0° | 72.0° |
| C06 | C03 | IR07 | C17 | 97.9° | 165.6° |
| C06 | C03 | IR07 | N16 | 63.7° | 127.4° |
| C06 | C03 | IR07 | N27 | 175.1° | 98.3° |
| C06 | C03 | C01 | H1 | 179.9° | 178.8° |
| C57 | O56 | C55 | N54 | 118.7° | 178.2° |
| C57 | O56 | C55 | O58 | 64.3° | 2.2° |
| O56 | C57 | C59 | H28 | 61.8° | 171.1° |
| O56 | C57 | C59 | H29 | 178.2° | 50.9° |
| O56 | C57 | C59 | H30 | 58.2° | 68.7° |
| O56 | C57 | C60 | H31 | 62.0° | 68.5° |
| O56 | C57 | C60 | H32 | 58.0° | 51.0° |
| O56 | C57 | C60 | H33 | 178.0° | 171.4° |
| O56 | C57 | C61 | H34 | 59.7° | 179.4° |
| O56 | C57 | C61 | H35 | 179.7° | 59.2° |
| O56 | C57 | C61 | H36 | 60.3° | 60.4° |
| C59 | C57 | O56 | C55 | 47.0° | 65.4° |
| C57 | C59 | H28 | H29 | 120.0° | 120.5° |
| C57 | C59 | H28 | H30 | 120.0° | 120.5° |
| C57 | C59 | H29 | H30 | 120.0° | 120.1° |
| C59 | C57 | C60 | H31 | 61.6° | 55.9° |
| C59 | C57 | C60 | H32 | 178.4° | 175.4° |
| C59 | C57 | C60 | H33 | 58.4° | 64.3° |
| C59 | C57 | C61 | H34 | 61.0° | 64.3° |
| C59 | C57 | C61 | H35 | 59.0° | 175.5° |
| C59 | C57 | C61 | H36 | 179.0° | 55.9° |
| C09 | N12 | C15 | C11 | 0.2° | 0.3° |
| C09 | N12 | IR07 | C03 | 0.1° | 25.6° |
| C09 | N12 | C15 | IR07 | 179.6° | 145.4° |
| C09 | N12 | IR07 | N38 | 97.0° | 138.8° |
| C09 | N12 | IR07 | C17 | 79.6° | 36.7° |
| C09 | N12 | IR07 | N16 | 175.4° | 150.0° |
| C09 | N12 | IR07 | N27 | 150.7° | 65.0° |
| N12 | C09 | C13 | H4 | 179.9° | 179.1° |
| C09 | N12 | C15 | H6 | 179.8° | 179.9° |
| N53 | C49 | C50 | C47 | 1.8° | 1.0° |
| N53 | C49 | C50 | H24 | 180.0° | 179.8° |
| N53 | C49 | C50 | H25 | 178.3° | 179.7° |
| C49 | N53 | C52 | H27 | 179.8° | 180.0° |
| F08 | C04 | C01 | C03 | 180.0° | 179.3° |
| F08 | C04 | C01 | H1 | 0.0° | 0.0° |
| F08 | C04 | C05 | H2 | 0.0° | 0.1° |
| C04 | C01 | C03 | H1 | 180.0° | 179.3° |
| C04 | C01 | C03 | IR07 | 180.0° | 169.7° |
| C01 | C04 | C05 | H2 | 179.9° | 179.9° |
| C37 | C41 | N38 | H19 | 180.0° | 167.3° |
| C41 | C37 | C40 | C39 | 1.4° | 6.9° |
| C37 | C41 | N38 | C36 | 0.7° | 9.4° |
| C37 | C41 | N38 | IR07 | 178.7° | 89.5° |
| C41 | C37 | C40 | H18 | 178.6° | 176.3° |
| C41 | C37 | C42 | H20 | 77.2° | 54.9° |
| C40 | C37 | C41 | N38 | 0.7° | 11.6° |
| C37 | C40 | C39 | H18 | 180.0° | 176.9° |
| C37 | C40 | C39 | C36 | 0.7° | 0.5° |
| C37 | C40 | C39 | H17 | 179.3° | 175.8° |
| C40 | C37 | C41 | H19 | 179.2° | 178.9° |
| C40 | C37 | C42 | H20 | 105.0° | 115.2° |
| C44 | C45 | C46 | C47 | 163.7° | 83.6° |
| C44 | C45 | C46 | N54 | 124.0° | 121.7° |
| C44 | C45 | C46 | H21 | 123.5° | 120.7° |
| C44 | C45 | N54 | H21 | 113.7° | 115.8° |
| C44 | C45 | N54 | C55 | 85.6° | 127.8° |
| C44 | C45 | C46 | H22 | 44.5° | 154.3° |
| C44 | C45 | C46 | H23 | 77.1° | 39.6° |
| C44 | C45 | N54 | H37 | 94.3° | 52.1° |
| O48 | C44 | C45 | C46 | 103.4° | 162.2° |
| O48 | C44 | C45 | N54 | 18.9° | 40.0° |
| O48 | C44 | C45 | H21 | 133.0° | 76.8° |
| C47 | C46 | C45 | H22 | 119.2° | 122.1° |
| C47 | C46 | C45 | H23 | 119.2° | 123.1° |
| C47 | C46 | C45 | N54 | 72.3° | 154.7° |
| C46 | C47 | C50 | C49 | 178.4° | 179.5° |
| C47 | C46 | C45 | H21 | 40.2° | 37.1° |
| C47 | C46 | H22 | H23 | 122.4° | 116.5° |
| C46 | C47 | C50 | H25 | 1.7° | 1.8° |
| C46 | C47 | C51 | H26 | 1.7° | 1.2° |
| C50 | C47 | C46 | C45 | 99.7° | 70.4° |
| C47 | C50 | C49 | H25 | 180.0° | 178.7° |
| C50 | C47 | C46 | H22 | 141.1° | 51.9° |
| C50 | C47 | C46 | H23 | 19.4° | 166.8° |
| C47 | C50 | C49 | H24 | 178.2° | 179.3° |
| C50 | C47 | C51 | H26 | 177.1° | 179.3° |
| O56 | C55 | N54 | C45 | 2.7° | 179.8° |
| O56 | C55 | N54 | O58 | 177.0° | 179.6° |
| O56 | C55 | N54 | H37 | 177.3° | 0.2° |
| C46 | C45 | N54 | H21 | 112.0° | 116.9° |
| C46 | C45 | N54 | C55 | 140.1° | 104.9° |
| C45 | C46 | H22 | H23 | 122.4° | 115.9° |
| C46 | C45 | N54 | H37 | 39.9° | 75.1° |
| C45 | N54 | C55 | H37 | 180.0° | 179.9° |
| C45 | N54 | C55 | O58 | 179.7° | 0.6° |
| N54 | C45 | C46 | H22 | 168.5° | 32.6° |
| N54 | C45 | C46 | H23 | 46.8° | 82.2° |
| C11 | C15 | N12 | H6 | 180.0° | 179.7° |
| C11 | C15 | N12 | IR07 | 179.8° | 145.0° |
| C15 | C11 | C14 | H5 | 179.8° | 179.9° |
| C41 | N38 | IR07 | C03 | 0.0° | 28.9° |
| C41 | N38 | IR07 | N12 | 80.1° | 95.1° |
| C41 | N38 | C36 | IR07 | 178.1° | 119.3° |
| C41 | N38 | C36 | C39 | 1.4° | 2.3° |
| C41 | N38 | C36 | C33 | 179.1° | 175.1° |
| C41 | N38 | IR07 | C17 | 38.1° | 66.8° |
| C41 | N38 | IR07 | N16 | 178.6° | 148.7° |
| C41 | N38 | IR07 | N27 | 109.1° | 178.7° |
| C40 | C39 | C36 | N38 | 0.7° | 2.0° |
| C40 | C39 | C36 | H17 | 180.0° | 176.3° |
| C40 | C39 | C36 | C33 | 180.0° | 179.2° |
| C01 | C03 | IR07 | N12 | 179.8° | 171.1° |
| C01 | C03 | IR07 | N38 | 101.2° | 116.5° |
| C01 | C03 | IR07 | C17 | 82.0° | 5.9° |
| C01 | C03 | IR07 | N16 | 116.5° | 44.1° |
| C01 | C03 | IR07 | N27 | 4.8° | 73.2° |
| C03 | IR07 | N12 | C15 | 179.8° | 172.0° |
| C03 | IR07 | N12 | N38 | 97.1° | 113.2° |
| C03 | IR07 | N12 | C17 | 79.5° | 11.1° |
| C03 | IR07 | N12 | N16 | 175.5° | 175.7° |
| C03 | IR07 | N12 | N27 | 150.6° | 90.6° |
| C03 | IR07 | N38 | C36 | 178.1° | 148.1° |
| C03 | IR07 | N38 | C17 | 38.1° | 95.7° |
| C03 | IR07 | N38 | N16 | 178.7° | 177.6° |
| C03 | IR07 | N38 | N27 | 109.0° | 152.3° |
| C03 | IR07 | C17 | C19 | 69.2° | 90.5° |
| C03 | IR07 | C17 | N16 | 178.4° | 175.6° |
| C03 | IR07 | C17 | N27 | 109.2° | 97.8° |
| C03 | IR07 | N16 | N27 | 122.5° | 29.6° |
| C03 | IR07 | C17 | C20 | 109.9° | 99.6° |
| C03 | IR07 | N16 | C33 | 15.6° | 167.6° |
| C03 | IR07 | N16 | C32 | 165.7° | 60.8° |
| C03 | IR07 | N27 | C30 | 105.1° | 85.2° |
| C03 | IR07 | N27 | C23 | 78.9° | 77.1° |
| IR07 | C03 | C01 | H1 | 0.1° | 9.6° |
| C15 | N12 | IR07 | N38 | 82.7° | 74.9° |
| C15 | N12 | IR07 | C17 | 100.7° | 176.9° |
| C15 | N12 | IR07 | N16 | 4.3° | 3.7° |
| C15 | N12 | IR07 | N27 | 29.7° | 81.3° |
| N12 | C15 | C11 | H3 | 179.9° | 179.8° |
| N12 | IR07 | N38 | C36 | 97.9° | 145.7° |
| N12 | IR07 | N38 | C17 | 42.0° | 161.9° |
| N12 | IR07 | N38 | N16 | 98.5° | 116.2° |
| N12 | IR07 | N38 | N27 | 170.8° | 86.1° |
| N12 | IR07 | C17 | C19 | 10.9° | 79.6° |
| N12 | IR07 | C17 | N16 | 98.3° | 173.6° |
| N12 | IR07 | C17 | N27 | 170.7° | 108.6° |
| N12 | IR07 | N16 | N27 | 174.4° | 113.9° |
| N12 | IR07 | C17 | C20 | 170.0° | 110.4° |
| N12 | IR07 | N16 | C33 | 78.6° | 48.9° |
| N12 | IR07 | N16 | C32 | 102.7° | 82.8° |
| N12 | IR07 | N27 | C30 | 105.5° | 7.2° |
| N12 | IR07 | N27 | C23 | 70.5° | 155.2° |
| IR07 | N12 | C15 | H6 | 0.2° | 34.7° |
| C55 | N54 | C45 | H21 | 28.1° | 12.0° |
| O58 | C55 | N54 | H37 | 0.2° | 179.4° |
| N38 | C36 | C39 | C33 | 179.4° | 177.2° |
| C36 | N38 | IR07 | C17 | 140.0° | 52.4° |
| C36 | N38 | IR07 | N16 | 0.6° | 29.5° |
| C36 | N38 | IR07 | N27 | 72.9° | 59.6° |
| N38 | C36 | C33 | N16 | 1.1° | 93.5° |
| N38 | C36 | C33 | C34 | 179.3° | 90.3° |
| N38 | C36 | C39 | H17 | 179.3° | 178.3° |
| C36 | N38 | C41 | H19 | 179.3° | 176.7° |
| IR07 | N38 | C36 | C39 | 179.5° | 117.0° |
| N38 | IR07 | C17 | C19 | 30.7° | 13.0° |
| IR07 | N38 | C36 | C33 | 1.0° | 65.6° |
| N38 | IR07 | C17 | N16 | 139.8° | 80.9° |
| N38 | IR07 | C17 | N27 | 147.7° | 158.7° |
| N38 | IR07 | N16 | N27 | 107.0° | 169.3° |
| N38 | IR07 | C17 | C20 | 148.5° | 156.9° |
| N38 | IR07 | N16 | C33 | 0.1° | 6.6° |
| N38 | IR07 | N16 | C32 | 178.8° | 138.2° |
| N38 | IR07 | N27 | C30 | 5.0° | 67.6° |
| N38 | IR07 | N27 | C23 | 179.0° | 130.1° |
| IR07 | N38 | C41 | H19 | 1.3° | 77.9° |
| C39 | C36 | C33 | N16 | 179.5° | 89.1° |
| C39 | C36 | C33 | C34 | 0.1° | 87.1° |
| C36 | C39 | C40 | H18 | 179.2° | 177.4° |
| F25 | C22 | C19 | C18 | 180.0° | 179.6° |
| F25 | C22 | C19 | C17 | 179.5° | 180.0° |
| F25 | C22 | C18 | C21 | 179.9° | 180.0° |
| F25 | C22 | C18 | H7 | 0.1° | 0.1° |
| F25 | C22 | C19 | H8 | 0.5° | 1.3° |
| C22 | C19 | C17 | H8 | 180.0° | 178.6° |
| C22 | C19 | C17 | IR07 | 179.9° | 171.0° |
| C22 | C19 | C17 | C20 | 1.0° | 0.7° |
| C19 | C22 | C18 | C21 | 0.0° | 0.4° |
| C19 | C22 | C18 | H7 | 180.0° | 179.7° |
| C19 | C17 | IR07 | C20 | 179.2° | 169.9° |
| C19 | C17 | IR07 | N16 | 109.1° | 93.9° |
| C19 | C17 | IR07 | N27 | 178.4° | 171.8° |
| C17 | C19 | C22 | C18 | 0.5° | 0.4° |
| C19 | C17 | C20 | C21 | 1.0° | 1.8° |
| C19 | C17 | C20 | C23 | 179.4° | 179.5° |
| C36 | C33 | N16 | IR07 | 0.6° | 40.6° |
| C36 | C33 | N16 | C34 | 179.6° | 176.2° |
| C36 | C33 | N16 | C32 | 179.4° | 177.2° |
| C36 | C33 | C34 | C31 | 180.0° | 178.5° |
| C36 | C33 | C34 | H15 | 0.0° | 4.0° |
| C33 | C36 | C39 | H17 | 0.0° | 4.6° |
| C17 | IR07 | N16 | N27 | 76.3° | 67.9° |
| C17 | IR07 | N16 | C33 | 176.7° | 129.3° |
| C17 | IR07 | N16 | C32 | 4.6° | 99.0° |
| C17 | IR07 | N27 | C30 | 177.8° | 170.6° |
| C17 | IR07 | N27 | C23 | 1.8° | 8.3° |
| IR07 | C17 | C20 | C21 | 179.8° | 168.4° |
| IR07 | C17 | C20 | C23 | 0.3° | 9.2° |
| IR07 | C17 | C19 | H8 | 0.1° | 10.4° |
| N16 | IR07 | C17 | C20 | 71.7° | 76.0° |
| IR07 | N16 | C33 | C32 | 178.8° | 142.2° |
| IR07 | N16 | C33 | C34 | 179.8° | 143.2° |
| N16 | IR07 | N27 | C30 | 70.5° | 98.3° |
| N16 | IR07 | N27 | C23 | 105.5° | 99.4° |
| IR07 | N16 | C32 | C35 | 179.7° | 121.7° |
| IR07 | N16 | C32 | H14 | 0.3° | 55.4° |
| N27 | IR07 | C17 | C20 | 0.8° | 1.8° |
| N27 | IR07 | N16 | C33 | 106.9° | 162.7° |
| N27 | IR07 | N16 | C32 | 71.8° | 31.1° |
| IR07 | N27 | C30 | C23 | 175.8° | 163.8° |
| IR07 | N27 | C23 | C20 | 2.4° | 15.7° |
| IR07 | N27 | C30 | C26 | 178.6° | 162.5° |
| IR07 | N27 | C23 | C28 | 178.8° | 159.1° |
| IR07 | N27 | C30 | H12 | 1.4° | 18.0° |
| C22 | C18 | C21 | H7 | 180.0° | 179.9° |
| C22 | C18 | C21 | C20 | 0.1° | 0.7° |
| C22 | C18 | C21 | F24 | 179.8° | 180.0° |
| C18 | C22 | C19 | H8 | 179.5° | 179.1° |
| C17 | C20 | C21 | C18 | 0.5° | 1.9° |
| C17 | C20 | C23 | N27 | 1.7° | 13.8° |
| C17 | C20 | C21 | C23 | 179.5° | 176.9° |
| C17 | C20 | C21 | F24 | 179.3° | 178.8° |
| C17 | C20 | C23 | C28 | 179.5° | 161.0° |
| C20 | C17 | C19 | H8 | 179.1° | 178.0° |
| N16 | C33 | C34 | C31 | 0.5° | 2.6° |
| C33 | N16 | C32 | C35 | 1.1° | 1.4° |
| C33 | N16 | C32 | H14 | 178.9° | 178.5° |
| N16 | C33 | C34 | H15 | 179.5° | 179.8° |
| C34 | C33 | N16 | C32 | 1.0° | 1.0° |
| C33 | C34 | C31 | H15 | 180.0° | 177.5° |
| C33 | C34 | C31 | C35 | 0.0° | 1.9° |
| C33 | C34 | C31 | H13 | 180.0° | 178.5° |
| N16 | C32 | C35 | H14 | 180.0° | 177.1° |
| N16 | C32 | C35 | C31 | 0.6° | 2.1° |
| N16 | C32 | C35 | H16 | 179.4° | 178.6° |
| C18 | C21 | C20 | F24 | 179.9° | 179.3° |
| C18 | C21 | C20 | C23 | 180.0° | 178.8° |
| C30 | N27 | C23 | C20 | 178.4° | 178.1° |
| N27 | C30 | C26 | H12 | 180.0° | 179.6° |
| C30 | N27 | C23 | C28 | 2.8° | 3.3° |
| N27 | C30 | C26 | C29 | 1.4° | 0.2° |
| N27 | C30 | C26 | H9 | 178.7° | 179.9° |
| N27 | C23 | C20 | C21 | 178.7° | 163.5° |
| N27 | C23 | C20 | C28 | 178.7° | 174.8° |
| C23 | N27 | C30 | C26 | 2.8° | 1.4° |
| N27 | C23 | C28 | C29 | 1.4° | 3.6° |
| N27 | C23 | C28 | H10 | 178.6° | 178.4° |
| C23 | N27 | C30 | H12 | 177.2° | 178.2° |
| C21 | C20 | C23 | C28 | 0.0° | 21.7° |
| C20 | C21 | C18 | H7 | 179.9° | 179.2° |
| C23 | C20 | C21 | F24 | 0.2° | 1.9° |
| C20 | C23 | C28 | C29 | 179.9° | 177.8° |
| C20 | C23 | C28 | H10 | 0.1° | 4.1° |
| C34 | C31 | C35 | C32 | 0.1° | 0.3° |
| C34 | C31 | C35 | H13 | 180.0° | 179.6° |
| C34 | C31 | C35 | H16 | 179.9° | 179.6° |
| C30 | C26 | C29 | H9 | 180.0° | 179.9° |
| C30 | C26 | C29 | C28 | 0.1° | 0.0° |
| C30 | C26 | C29 | H11 | 179.9° | 179.9° |
| F24 | C21 | C18 | H7 | 0.2° | 0.1° |
| C23 | C28 | C29 | C26 | 0.1° | 1.7° |
| C23 | C28 | C29 | H10 | 180.0° | 178.1° |
| C23 | C28 | C29 | H11 | 179.9° | 178.3° |
| C32 | C35 | C31 | H16 | 180.0° | 179.3° |
| C32 | C35 | C31 | H13 | 179.9° | 179.3° |
| C31 | C35 | C32 | H14 | 179.4° | 179.1° |
| C35 | C31 | C34 | H15 | 180.0° | 179.4° |
| C26 | C29 | C28 | H11 | 180.0° | 180.0° |
| C26 | C29 | C28 | H10 | 179.9° | 179.8° |
| C29 | C26 | C30 | H12 | 178.6° | 179.8° |
| C28 | C29 | C26 | H9 | 180.0° | 179.9° |
| H3 | C11 | C14 | H5 | 0.2° | 0.1° |
| H3 | C11 | C15 | H6 | 0.1° | 0.0° |
| H4 | C13 | C14 | H5 | 0.1° | 1.1° |
| H9 | C26 | C29 | H11 | 0.0° | 0.0° |
| H9 | C26 | C30 | H12 | 1.4° | 0.3° |
| H10 | C28 | C29 | H11 | 0.1° | 0.2° |
| H13 | C31 | C34 | H15 | 0.0° | 0.9° |
| H13 | C31 | C35 | H16 | 0.0° | 0.0° |
| H14 | C32 | C35 | H16 | 0.6° | 1.6° |
| H17 | C39 | C40 | H18 | 0.8° | 1.1° |
| H21 | C45 | C46 | H22 | 79.0° | 85.0° |
| H21 | C45 | C46 | H23 | 159.3° | 160.2° |
| H21 | C45 | N54 | H37 | 151.9° | 167.9° |
| H24 | C49 | C50 | H25 | 1.7° | 0.5° |
| H26 | C51 | C52 | H27 | 1.4° | 0.0° |
| H28 | C59 | H29 | H30 | 120.0° | 119.2° |
| H31 | C60 | H32 | H33 | 119.9° | 119.2° |
| H34 | C61 | H35 | H36 | 120.0° | 119.1° |
