X1C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C45 | C44 | doub | 1.40Å | 1.41Å | Aromatic |
| C45 | C46 | sing | 1.36Å | 1.41Å | Aromatic |
| C44 | C43 | sing | 1.36Å | 1.41Å | Aromatic |
| C46 | C22 | doub | 1.41Å | 1.41Å | Aromatic |
| C43 | C26 | doub | 1.41Å | 1.41Å | Aromatic |
| C30 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.40Å | 1.40Å | Aromatic |
| C35 | C36 | doub | 1.38Å | 1.38Å | Aromatic |
| C35 | C32 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | C31 | sing | 1.37Å | 1.41Å | Aromatic |
| C36 | C33 | sing | 1.37Å | 1.40Å | Aromatic |
| C54 | C53 | doub | 1.38Å | 1.38Å | Aromatic |
| C54 | N55 | sing | 1.33Å | 1.34Å | Aromatic |
| C53 | C51 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C26 | sing | 1.42Å | 1.42Å | Aromatic |
| C22 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| O52 | C48 | doub | 1.24Å | 1.21Å | |
| C29 | C32 | sing | 1.49Å | 1.41Å | |
| C29 | N14 | doub | 1.35Å | 1.32Å | Aromatic |
| C26 | N23 | sing | 1.37Å | 1.38Å | Aromatic |
| C32 | N34 | doub | 1.35Å | 1.34Å | Aromatic |
| C31 | C28 | doub | 1.37Å | 1.39Å | Aromatic |
| C33 | C38 | sing | 1.51Å | 1.54Å | |
| C33 | C37 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | C24 | doub | 1.35Å | 1.41Å | Aromatic |
| N55 | C56 | doub | 1.33Å | 1.35Å | Aromatic |
| C38 | N47 | sing | 1.46Å | 1.48Å | |
| C51 | C50 | sing | 1.51Å | 1.52Å | |
| C51 | C57 | doub | 1.39Å | 1.37Å | Aromatic |
| N14 | C28 | sing | 1.35Å | 1.35Å | Aromatic |
| N14 | IR07 | sing | 2.20Å | 2.02Å | |
| N34 | C37 | sing | 1.34Å | 1.35Å | Aromatic |
| N34 | IR07 | sing | 2.20Å | 2.03Å | |
| C48 | N47 | sing | 1.34Å | 1.48Å | |
| C48 | C49 | sing | 1.52Å | 1.52Å | |
| C50 | C49 | sing | 1.53Å | 1.53Å | |
| N23 | C21 | doub | 1.32Å | 1.36Å | Aromatic |
| N23 | IR07 | sing | 2.14Å | 1.98Å | |
| C56 | C57 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C21 | sing | 1.42Å | 1.40Å | Aromatic |
| C21 | C18 | sing | 1.49Å | 1.51Å | |
| C01 | C04 | doub | 1.37Å | 1.41Å | Aromatic |
| C01 | C03 | sing | 1.40Å | 1.43Å | Aromatic |
| IR07 | C03 | sing | 2.02Å | 1.97Å | |
| IR07 | N10 | sing | 2.14Å | 1.96Å | |
| IR07 | C15 | sing | 2.02Å | 1.95Å | |
| C04 | C05 | sing | 1.37Å | 1.40Å | Aromatic |
| C03 | C06 | doub | 1.38Å | 1.43Å | Aromatic |
| C39 | C40 | doub | 1.36Å | 1.41Å | Aromatic |
| C39 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C05 | C02 | doub | 1.38Å | 1.42Å | Aromatic |
| N10 | C13 | doub | 1.37Å | 1.37Å | Aromatic |
| N10 | C08 | sing | 1.32Å | 1.37Å | Aromatic |
| C18 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.42Å | 1.40Å | Aromatic |
| C06 | C02 | sing | 1.42Å | 1.42Å | Aromatic |
| C06 | C08 | sing | 1.49Å | 1.54Å | |
| C40 | C41 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C09 | sing | 1.42Å | 1.42Å | Aromatic |
| C08 | C11 | doub | 1.43Å | 1.41Å | Aromatic |
| C19 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C41 | C42 | doub | 1.36Å | 1.40Å | Aromatic |
| C09 | C42 | sing | 1.41Å | 1.41Å | Aromatic |
| C09 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.35Å | 1.43Å | Aromatic |
| C17 | C20 | doub | 1.37Å | 1.40Å | Aromatic |
| C16 | C20 | sing | 1.37Å | 1.41Å | Aromatic |
| C01 | H1 | sing | 0.94Å | 1.08Å | |
| C02 | H2 | sing | 0.94Å | 1.08Å | |
| C04 | H3 | sing | 0.94Å | 1.08Å | |
| C05 | H4 | sing | 0.94Å | 1.08Å | |
| C11 | H5 | sing | 0.94Å | 1.08Å | |
| C12 | H6 | sing | 0.94Å | 1.08Å | |
| C16 | H7 | sing | 0.94Å | 1.08Å | |
| C17 | H8 | sing | 0.94Å | 1.08Å | |
| C19 | H9 | sing | 0.94Å | 1.08Å | |
| C20 | H10 | sing | 0.94Å | 1.08Å | |
| C24 | H11 | sing | 0.94Å | 1.08Å | |
| C25 | H12 | sing | 0.94Å | 1.08Å | |
| C27 | H13 | sing | 0.94Å | 1.08Å | |
| C28 | H14 | sing | 0.94Å | 1.08Å | |
| C30 | H15 | sing | 0.94Å | 1.08Å | |
| C31 | H16 | sing | 0.94Å | 1.08Å | |
| C35 | H17 | sing | 0.94Å | 1.08Å | |
| C36 | H18 | sing | 0.94Å | 1.08Å | |
| C37 | H19 | sing | 0.94Å | 1.08Å | |
| C38 | H20 | sing | 0.98Å | 1.10Å | |
| C38 | H21 | sing | 0.98Å | 1.10Å | |
| C39 | H22 | sing | 0.92Å | 1.08Å | |
| C40 | H23 | sing | 0.94Å | 1.08Å | |
| C41 | H24 | sing | 0.94Å | 1.08Å | |
| C42 | H25 | sing | 0.94Å | 1.08Å | |
| C43 | H26 | sing | 0.92Å | 1.08Å | |
| C44 | H27 | sing | 0.94Å | 1.08Å | |
| C45 | H28 | sing | 0.94Å | 1.08Å | |
| C46 | H29 | sing | 0.94Å | 1.08Å | |
| C49 | H30 | sing | 0.97Å | 1.10Å | |
| C49 | H31 | sing | 0.97Å | 1.10Å | |
| C50 | H32 | sing | 0.98Å | 1.10Å | |
| C50 | H33 | sing | 0.98Å | 1.10Å | |
| C53 | H34 | sing | 0.94Å | 1.08Å | |
| C54 | H35 | sing | 0.94Å | 1.08Å | |
| C56 | H36 | sing | 0.94Å | 1.08Å | |
| C57 | H37 | sing | 0.94Å | 1.08Å | |
| N47 | H38 | sing | 0.89Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C44 | C45 | C46 | 117.9° | 120.2° |
| C45 | C44 | C43 | 119.9° | 120.9° |
| C45 | C44 | H27 | 120.1° | 119.7° |
| C44 | C45 | H28 | 121.1° | 119.9° |
| C45 | C46 | C22 | 120.7° | 120.3° |
| C46 | C45 | H28 | 121.0° | 119.9° |
| C45 | C46 | H29 | 119.7° | 119.8° |
| C44 | C43 | C26 | 124.4° | 120.8° |
| C44 | C43 | H26 | 117.8° | 119.6° |
| C43 | C44 | H27 | 120.1° | 119.5° |
| C46 | C22 | C26 | 123.0° | 119.8° |
| C46 | C22 | C25 | 117.4° | 122.0° |
| C22 | C46 | H29 | 119.7° | 119.9° |
| C43 | C26 | C22 | 114.2° | 118.0° |
| C43 | C26 | N23 | 123.4° | 119.9° |
| C26 | C43 | H26 | 117.8° | 119.6° |
| C27 | C30 | C29 | 119.4° | 119.4° |
| C30 | C27 | C31 | 115.5° | 119.4° |
| C30 | C27 | H13 | 122.2° | 120.2° |
| C27 | C30 | H15 | 120.3° | 119.8° |
| C30 | C29 | C32 | 127.9° | 123.9° |
| C30 | C29 | N14 | 127.0° | 121.4° |
| C29 | C30 | H15 | 120.3° | 120.8° |
| C36 | C35 | C32 | 116.9° | 119.0° |
| C35 | C36 | C33 | 115.8° | 120.6° |
| C36 | C35 | H17 | 121.6° | 119.8° |
| C35 | C36 | H18 | 122.1° | 119.5° |
| C35 | C32 | C29 | 122.0° | 123.9° |
| C35 | C32 | N34 | 130.2° | 121.1° |
| C32 | C35 | H17 | 121.5° | 121.2° |
| C27 | C31 | C28 | 118.7° | 118.4° |
| C31 | C27 | H13 | 122.2° | 120.4° |
| C27 | C31 | H16 | 120.6° | 120.9° |
| C36 | C33 | C38 | 115.6° | 121.7° |
| C36 | C33 | C37 | 122.5° | 116.9° |
| C33 | C36 | H18 | 122.1° | 119.9° |
| C53 | C54 | N55 | 123.3° | 123.6° |
| C54 | C53 | C51 | 114.2° | 119.8° |
| C54 | C53 | H34 | 122.9° | 120.1° |
| C53 | C54 | H35 | 118.4° | 118.3° |
| C54 | N55 | C56 | 119.5° | 116.7° |
| N55 | C54 | H35 | 118.3° | 118.1° |
| C53 | C51 | C50 | 125.2° | 121.8° |
| C53 | C51 | C57 | 125.6° | 116.5° |
| C51 | C53 | H34 | 122.9° | 120.1° |
| C26 | C22 | C25 | 119.5° | 118.1° |
| C22 | C26 | N23 | 122.4° | 122.1° |
| C22 | C25 | C24 | 117.0° | 119.2° |
| C22 | C25 | H12 | 121.5° | 120.0° |
| O52 | C48 | N47 | 116.5° | 122.9° |
| O52 | C48 | C49 | 106.7° | 120.1° |
| C32 | C29 | N14 | 105.1° | 114.7° |
| C29 | C32 | N34 | 107.7° | 115.1° |
| C29 | N14 | C28 | 111.9° | 117.4° |
| C29 | N14 | IR07 | 132.7° | 118.5° |
| C26 | N23 | C21 | 117.8° | 118.3° |
| C26 | N23 | IR07 | 133.4° | 128.1° |
| C32 | N34 | C37 | 112.2° | 118.5° |
| C32 | N34 | IR07 | 129.7° | 118.2° |
| C31 | C28 | N14 | 127.5° | 124.0° |
| C31 | C28 | H14 | 116.3° | 118.0° |
| C28 | C31 | H16 | 120.7° | 120.7° |
| C38 | C33 | C37 | 121.9° | 121.4° |
| C33 | C38 | N47 | 114.6° | 113.1° |
| C33 | C38 | H20 | 108.2° | 108.8° |
| C33 | C38 | H21 | 108.2° | 109.4° |
| C33 | C37 | N34 | 122.2° | 124.0° |
| C33 | C37 | H19 | 118.9° | 118.0° |
| C25 | C24 | C21 | 121.1° | 120.1° |
| C25 | C24 | H11 | 119.5° | 119.8° |
| C24 | C25 | H12 | 121.5° | 120.8° |
| N55 | C56 | C57 | 122.5° | 123.7° |
| N55 | C56 | H36 | 118.8° | 118.0° |
| C38 | N47 | C48 | 120.5° | 125.9° |
| N47 | C38 | H20 | 108.2° | 109.2° |
| N47 | C38 | H21 | 108.2° | 108.6° |
| C38 | N47 | H38 | 119.8° | 114.8° |
| C50 | C51 | C57 | 109.1° | 121.7° |
| C51 | C50 | C49 | 118.7° | 114.5° |
| C51 | C50 | H32 | 107.1° | 109.0° |
| C51 | C50 | H33 | 107.1° | 109.0° |
| C51 | C57 | C56 | 114.8° | 119.8° |
| C51 | C57 | H37 | 122.6° | 120.1° |
| C28 | N14 | IR07 | 115.2° | 124.0° |
| N14 | C28 | H14 | 116.3° | 118.0° |
| N14 | IR07 | N34 | 64.6° | 73.5° |
| N14 | IR07 | N23 | 110.8° | 110.2° |
| N14 | IR07 | C03 | 104.3° | 100.2° |
| N14 | IR07 | N10 | 79.1° | 79.8° |
| N14 | IR07 | C15 | 155.7° | 167.3° |
| C37 | N34 | IR07 | 117.7° | 123.4° |
| N34 | C37 | H19 | 118.9° | 118.0° |
| N34 | IR07 | N23 | 79.9° | 80.0° |
| N34 | IR07 | C03 | 153.4° | 166.7° |
| N34 | IR07 | N10 | 110.5° | 109.9° |
| N34 | IR07 | C15 | 107.8° | 101.3° |
| N47 | C48 | C49 | 136.8° | 117.0° |
| C48 | N47 | H38 | 119.7° | 119.3° |
| C48 | C49 | C50 | 106.6° | 112.7° |
| C48 | C49 | H30 | 110.2° | 108.7° |
| C48 | C49 | H31 | 110.2° | 109.0° |
| C50 | C49 | H30 | 110.2° | 108.9° |
| C50 | C49 | H31 | 110.2° | 109.1° |
| C49 | C50 | H32 | 107.1° | 108.5° |
| C49 | C50 | H33 | 107.1° | 108.5° |
| C21 | N23 | IR07 | 108.8° | 113.4° |
| N23 | C21 | C24 | 122.1° | 122.1° |
| N23 | C21 | C18 | 117.3° | 115.8° |
| N23 | IR07 | C03 | 82.3° | 91.6° |
| N23 | IR07 | N10 | 168.4° | 168.0° |
| N23 | IR07 | C15 | 89.2° | 79.6° |
| C57 | C56 | H36 | 118.7° | 118.3° |
| C56 | C57 | H37 | 122.6° | 120.2° |
| C24 | C21 | C18 | 120.7° | 122.1° |
| C21 | C24 | H11 | 119.5° | 120.2° |
| C21 | C18 | C15 | 116.2° | 115.6° |
| C21 | C18 | C19 | 124.0° | 126.3° |
| C04 | C01 | C03 | 121.9° | 121.6° |
| C01 | C04 | C05 | 118.4° | 119.8° |
| C04 | C01 | H1 | 119.0° | 117.1° |
| C01 | C04 | H3 | 120.8° | 120.2° |
| C01 | C03 | IR07 | 131.1° | 125.0° |
| C01 | C03 | C06 | 120.3° | 119.7° |
| C03 | C01 | H1 | 119.1° | 121.4° |
| C03 | IR07 | N10 | 89.6° | 79.8° |
| C03 | IR07 | C15 | 91.4° | 87.2° |
| IR07 | C03 | C06 | 108.2° | 115.1° |
| N10 | IR07 | C15 | 82.7° | 91.5° |
| IR07 | N10 | C13 | 129.3° | 128.4° |
| IR07 | N10 | C08 | 109.6° | 113.3° |
| IR07 | C15 | C18 | 108.4° | 115.1° |
| IR07 | C15 | C17 | 130.5° | 125.2° |
| C04 | C05 | C02 | 119.9° | 120.0° |
| C05 | C04 | H3 | 120.8° | 120.0° |
| C04 | C05 | H4 | 120.1° | 120.0° |
| C03 | C06 | C02 | 116.0° | 118.1° |
| C03 | C06 | C08 | 115.0° | 115.6° |
| C40 | C39 | C13 | 123.5° | 120.9° |
| C39 | C40 | C41 | 121.0° | 120.9° |
| C40 | C39 | H22 | 118.2° | 119.6° |
| C39 | C40 | H23 | 119.5° | 119.4° |
| C39 | C13 | N10 | 123.0° | 119.9° |
| C39 | C13 | C09 | 114.5° | 117.9° |
| C13 | C39 | H22 | 118.2° | 119.6° |
| C05 | C02 | C06 | 123.3° | 120.9° |
| C05 | C02 | H2 | 118.4° | 118.3° |
| C02 | C05 | H4 | 120.0° | 120.0° |
| C13 | N10 | C08 | 121.1° | 118.2° |
| N10 | C13 | C09 | 122.5° | 122.2° |
| N10 | C08 | C06 | 117.5° | 115.9° |
| N10 | C08 | C11 | 118.2° | 122.2° |
| C15 | C18 | C19 | 119.8° | 118.1° |
| C18 | C15 | C17 | 120.7° | 119.6° |
| C18 | C19 | C16 | 119.7° | 121.0° |
| C18 | C19 | H9 | 120.1° | 120.8° |
| C02 | C06 | C08 | 129.0° | 126.3° |
| C06 | C02 | H2 | 118.3° | 120.8° |
| C06 | C08 | C11 | 124.4° | 121.9° |
| C40 | C41 | C42 | 116.5° | 120.2° |
| C41 | C40 | H23 | 119.5° | 119.7° |
| C40 | C41 | H24 | 121.7° | 119.9° |
| C15 | C17 | C20 | 119.1° | 121.7° |
| C15 | C17 | H8 | 120.4° | 121.4° |
| C13 | C09 | C42 | 122.9° | 119.9° |
| C13 | C09 | C12 | 118.3° | 118.1° |
| C08 | C11 | C12 | 122.8° | 120.1° |
| C08 | C11 | H5 | 118.6° | 120.2° |
| C19 | C16 | C20 | 119.6° | 120.0° |
| C19 | C16 | H7 | 120.2° | 120.1° |
| C16 | C19 | H9 | 120.2° | 118.3° |
| C41 | C42 | C09 | 121.5° | 120.4° |
| C42 | C41 | H24 | 121.8° | 120.0° |
| C41 | C42 | H25 | 119.2° | 119.7° |
| C42 | C09 | C12 | 118.8° | 122.1° |
| C09 | C42 | H25 | 119.2° | 119.9° |
| C09 | C12 | C11 | 117.1° | 119.3° |
| C09 | C12 | H6 | 121.4° | 119.9° |
| C12 | C11 | H5 | 118.6° | 119.8° |
| C11 | C12 | H6 | 121.4° | 120.8° |
| C17 | C20 | C16 | 121.0° | 119.7° |
| C20 | C17 | H8 | 120.5° | 116.9° |
| C17 | C20 | H10 | 119.5° | 120.2° |
| C20 | C16 | H7 | 120.2° | 119.9° |
| C16 | C20 | H10 | 119.5° | 120.0° |
| H20 | C38 | H21 | 109.4° | 107.5° |
| H30 | C49 | H31 | 109.5° | 108.3° |
| H32 | C50 | H33 | 109.5° | 107.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C44 | C45 | C46 | H28 | 180.0° | 179.8° |
| C45 | C44 | C43 | H27 | 180.0° | 179.8° |
| C44 | C45 | C46 | C22 | 0.2° | 0.4° |
| C45 | C44 | C43 | C26 | 0.5° | 0.4° |
| C45 | C44 | C43 | H26 | 179.5° | 179.2° |
| C44 | C45 | C46 | H29 | 179.8° | 179.7° |
| C46 | C45 | C44 | C43 | 0.3° | 0.0° |
| C45 | C46 | C22 | H29 | 180.0° | 179.4° |
| C45 | C46 | C22 | C26 | 0.2° | 0.4° |
| C45 | C46 | C22 | C25 | 179.5° | 179.6° |
| C46 | C45 | C44 | H27 | 179.7° | 179.8° |
| C44 | C43 | C26 | H26 | 180.0° | 178.8° |
| C44 | C43 | C26 | C22 | 0.6° | 0.3° |
| C44 | C43 | C26 | N23 | 179.8° | 179.9° |
| C43 | C44 | C45 | H28 | 179.7° | 179.8° |
| C46 | C22 | C26 | C43 | 0.4° | 0.1° |
| C46 | C22 | C26 | C25 | 179.8° | 180.0° |
| C46 | C22 | C26 | N23 | 179.9° | 179.5° |
| C46 | C22 | C25 | C24 | 179.9° | 179.6° |
| C46 | C22 | C25 | H12 | 0.1° | 0.3° |
| C22 | C46 | C45 | H28 | 179.8° | 179.8° |
| C43 | C26 | C22 | N23 | 179.7° | 179.6° |
| C43 | C26 | C22 | C25 | 179.4° | 179.9° |
| C43 | C26 | N23 | C21 | 179.2° | 178.6° |
| C43 | C26 | N23 | IR07 | 1.4° | 7.3° |
| C26 | C43 | C44 | H27 | 179.5° | 179.8° |
| C27 | C30 | C29 | H15 | 180.0° | 179.9° |
| C30 | C27 | C31 | H13 | 180.0° | 179.9° |
| C27 | C30 | C29 | C32 | 178.9° | 180.0° |
| C27 | C30 | C29 | N14 | 2.8° | 0.0° |
| C30 | C27 | C31 | C28 | 0.4° | 0.0° |
| C30 | C27 | C31 | H16 | 179.6° | 180.0° |
| C30 | C29 | C32 | C35 | 0.2° | 0.9° |
| C29 | C30 | C27 | C31 | 0.5° | 0.1° |
| C30 | C29 | C32 | N14 | 178.6° | 180.0° |
| C30 | C29 | C32 | N34 | 177.6° | 178.9° |
| C30 | C29 | N14 | C28 | 3.6° | 0.0° |
| C30 | C29 | N14 | IR07 | 178.4° | 178.8° |
| C29 | C30 | C27 | H13 | 179.5° | 180.0° |
| C36 | C35 | C32 | H17 | 180.0° | 179.7° |
| C35 | C36 | C33 | H18 | 180.0° | 179.7° |
| C36 | C35 | C32 | C29 | 179.4° | 179.8° |
| C36 | C35 | C32 | N34 | 2.1° | 0.1° |
| C35 | C36 | C33 | C38 | 178.0° | 179.7° |
| C35 | C36 | C33 | C37 | 1.4° | 0.0° |
| C32 | C35 | C36 | C33 | 1.3° | 0.3° |
| C35 | C32 | C29 | N34 | 177.8° | 179.7° |
| C35 | C32 | C29 | N14 | 178.4° | 179.1° |
| C35 | C32 | N34 | C37 | 5.0° | 0.4° |
| C35 | C32 | N34 | IR07 | 178.0° | 177.3° |
| C32 | C35 | C36 | H18 | 178.7° | 180.0° |
| C27 | C31 | C28 | H16 | 180.0° | 180.0° |
| C27 | C31 | C28 | N14 | 0.7° | 0.0° |
| C27 | C31 | C28 | H14 | 179.3° | 179.9° |
| C31 | C27 | C30 | H15 | 179.5° | 180.0° |
| C36 | C33 | C38 | C37 | 179.4° | 179.7° |
| C36 | C33 | C38 | N47 | 83.6° | 66.1° |
| C36 | C33 | C37 | N34 | 1.7° | 0.5° |
| C33 | C36 | C35 | H17 | 178.8° | 180.0° |
| C36 | C33 | C37 | H19 | 178.3° | 180.0° |
| C36 | C33 | C38 | H20 | 155.6° | 55.4° |
| C36 | C33 | C38 | H21 | 37.2° | 172.6° |
| C53 | C54 | N55 | H35 | 180.0° | 180.0° |
| C54 | C53 | C51 | H34 | 180.0° | 180.0° |
| C53 | C54 | N55 | C56 | 2.8° | 0.0° |
| C54 | C53 | C51 | C50 | 177.8° | 179.9° |
| C54 | C53 | C51 | C57 | 0.2° | 0.1° |
| N55 | C54 | C53 | C51 | 2.2° | 0.0° |
| C54 | N55 | C56 | C57 | 1.1° | 0.0° |
| N55 | C54 | C53 | H34 | 177.9° | 180.0° |
| C54 | N55 | C56 | H36 | 178.9° | 180.0° |
| C53 | C51 | C50 | C57 | 177.9° | 179.8° |
| C53 | C51 | C50 | C49 | 104.3° | 91.0° |
| C53 | C51 | C57 | C56 | 1.7° | 0.1° |
| C53 | C51 | C50 | H32 | 134.3° | 30.8° |
| C53 | C51 | C50 | H33 | 16.9° | 147.3° |
| C51 | C53 | C54 | H35 | 177.9° | 180.0° |
| C53 | C51 | C57 | H37 | 178.3° | 180.0° |
| C26 | C22 | C25 | C24 | 0.1° | 0.5° |
| C22 | C26 | N23 | C21 | 0.5° | 1.8° |
| C22 | C26 | N23 | IR07 | 179.0° | 172.3° |
| C26 | C22 | C25 | H12 | 179.9° | 179.7° |
| C22 | C26 | C43 | H26 | 179.4° | 179.1° |
| C26 | C22 | C46 | H29 | 179.7° | 179.8° |
| C25 | C22 | C26 | N23 | 0.3° | 0.5° |
| C22 | C25 | C24 | H12 | 180.0° | 179.2° |
| C22 | C25 | C24 | C21 | 0.0° | 0.1° |
| C22 | C25 | C24 | H11 | 180.0° | 179.8° |
| C25 | C22 | C46 | H29 | 0.5° | 0.2° |
| O52 | C48 | N47 | C38 | 1.4° | 4.7° |
| O52 | C48 | N47 | C49 | 178.4° | 178.0° |
| O52 | C48 | C49 | C50 | 28.1° | 94.9° |
| O52 | C48 | C49 | H30 | 147.6° | 26.0° |
| O52 | C48 | C49 | H31 | 91.5° | 143.8° |
| O52 | C48 | N47 | H38 | 178.5° | 174.9° |
| C32 | C29 | N14 | C28 | 177.8° | 180.0° |
| C32 | C29 | N14 | IR07 | 3.0° | 1.2° |
| C29 | C32 | N34 | C37 | 177.5° | 179.3° |
| C29 | C32 | N34 | IR07 | 4.4° | 3.0° |
| C32 | C29 | C30 | H15 | 1.1° | 0.1° |
| C29 | C32 | C35 | H17 | 0.6° | 0.6° |
| N14 | C29 | C32 | N34 | 3.8° | 1.2° |
| C29 | N14 | C28 | C31 | 2.6° | 0.0° |
| C29 | N14 | C28 | IR07 | 175.8° | 178.7° |
| C29 | N14 | IR07 | N34 | 0.7° | 2.0° |
| C29 | N14 | IR07 | N23 | 66.4° | 70.4° |
| C29 | N14 | IR07 | C03 | 153.5° | 165.9° |
| C29 | N14 | IR07 | N10 | 119.7° | 116.5° |
| C29 | N14 | IR07 | C15 | 77.6° | 69.1° |
| C29 | N14 | C28 | H14 | 177.4° | 179.9° |
| N14 | C29 | C30 | H15 | 177.2° | 179.9° |
| C26 | N23 | IR07 | N14 | 16.1° | 9.3° |
| C26 | N23 | IR07 | N34 | 73.9° | 77.4° |
| C26 | N23 | C21 | IR07 | 179.6° | 174.9° |
| C26 | N23 | C21 | C24 | 0.5° | 2.2° |
| C26 | N23 | C21 | C18 | 179.3° | 179.3° |
| C26 | N23 | IR07 | C03 | 86.3° | 92.2° |
| C26 | N23 | IR07 | N10 | 132.3° | 135.9° |
| C26 | N23 | IR07 | C15 | 177.9° | 179.1° |
| N23 | C26 | C43 | H26 | 0.2° | 1.3° |
| C32 | N34 | C37 | C33 | 4.5° | 0.7° |
| C32 | N34 | IR07 | N14 | 2.4° | 2.7° |
| C32 | N34 | C37 | IR07 | 174.0° | 177.6° |
| C32 | N34 | IR07 | N23 | 121.3° | 112.0° |
| C32 | N34 | IR07 | C03 | 72.7° | 60.4° |
| C32 | N34 | IR07 | N10 | 64.1° | 75.0° |
| C32 | N34 | IR07 | C15 | 152.8° | 170.8° |
| N34 | C32 | C35 | H17 | 177.8° | 179.7° |
| C32 | N34 | C37 | H19 | 175.5° | 179.8° |
| C31 | C28 | N14 | H14 | 180.0° | 179.9° |
| C31 | C28 | N14 | IR07 | 178.4° | 178.7° |
| C28 | C31 | C27 | H13 | 179.6° | 180.0° |
| C33 | C38 | N47 | H20 | 120.8° | 121.3° |
| C33 | C38 | N47 | H21 | 120.8° | 121.7° |
| C38 | C33 | C37 | N34 | 178.9° | 179.8° |
| C33 | C38 | N47 | C48 | 59.2° | 89.6° |
| C38 | C33 | C36 | H18 | 2.0° | 0.0° |
| C38 | C33 | C37 | H19 | 1.1° | 0.3° |
| C33 | C38 | H20 | H21 | 117.6° | 118.4° |
| C33 | C38 | N47 | H38 | 120.8° | 90.7° |
| C37 | C33 | C38 | N47 | 95.8° | 113.6° |
| C33 | C37 | N34 | H19 | 180.0° | 179.5° |
| C33 | C37 | N34 | IR07 | 178.4° | 176.9° |
| C37 | C33 | C36 | H18 | 178.6° | 179.8° |
| C37 | C33 | C38 | H20 | 25.0° | 124.9° |
| C37 | C33 | C38 | H21 | 143.4° | 7.7° |
| C25 | C24 | C21 | N23 | 0.2° | 1.3° |
| C25 | C24 | C21 | H11 | 180.0° | 179.9° |
| C25 | C24 | C21 | C18 | 179.6° | 179.7° |
| N55 | C56 | C57 | C51 | 1.0° | 0.1° |
| N55 | C56 | C57 | H36 | 180.0° | 180.0° |
| C56 | N55 | C54 | H35 | 177.2° | 180.0° |
| N55 | C56 | C57 | H37 | 179.0° | 180.0° |
| C38 | N47 | C48 | H38 | 180.0° | 179.6° |
| C38 | N47 | C48 | C49 | 179.9° | 173.2° |
| N47 | C38 | H20 | H21 | 117.7° | 117.7° |
| C51 | C50 | C49 | C48 | 143.6° | 171.2° |
| C51 | C50 | C49 | H32 | 121.3° | 122.0° |
| C51 | C50 | C49 | H33 | 121.3° | 122.0° |
| C50 | C51 | C57 | C56 | 179.6° | 179.9° |
| C51 | C50 | C49 | H30 | 96.9° | 50.4° |
| C51 | C50 | C49 | H31 | 24.0° | 67.6° |
| C51 | C50 | H32 | H33 | 115.9° | 117.8° |
| C50 | C51 | C53 | H34 | 2.2° | 0.1° |
| C50 | C51 | C57 | H37 | 0.4° | 0.2° |
| C57 | C51 | C50 | C49 | 77.7° | 89.3° |
| C51 | C57 | C56 | H37 | 180.0° | 179.9° |
| C57 | C51 | C50 | H32 | 43.6° | 149.0° |
| C57 | C51 | C50 | H33 | 161.0° | 32.4° |
| C57 | C51 | C53 | H34 | 179.8° | 179.9° |
| C51 | C57 | C56 | H36 | 179.0° | 179.9° |
| C28 | N14 | IR07 | N34 | 175.4° | 179.3° |
| C28 | N14 | IR07 | N23 | 108.3° | 108.2° |
| C28 | N14 | IR07 | C03 | 21.2° | 12.7° |
| C28 | N14 | IR07 | N10 | 65.6° | 64.8° |
| C28 | N14 | IR07 | C15 | 107.8° | 112.3° |
| N14 | C28 | C31 | H16 | 179.3° | 180.0° |
| N14 | IR07 | N34 | C37 | 175.1° | 179.7° |
| N14 | IR07 | N34 | N23 | 118.9° | 114.7° |
| N14 | IR07 | N34 | C03 | 70.3° | 63.1° |
| N14 | IR07 | N34 | N10 | 66.5° | 72.3° |
| N14 | IR07 | N34 | C15 | 155.2° | 168.1° |
| N14 | IR07 | N23 | C21 | 163.4° | 165.1° |
| N14 | IR07 | N23 | C03 | 102.4° | 101.5° |
| N14 | IR07 | N23 | N10 | 148.3° | 145.2° |
| N14 | IR07 | N23 | C15 | 166.0° | 171.7° |
| N14 | IR07 | C03 | C01 | 97.8° | 101.0° |
| N14 | IR07 | C03 | N10 | 78.7° | 77.6° |
| N14 | IR07 | C03 | C15 | 161.4° | 169.6° |
| N14 | IR07 | N10 | C15 | 163.9° | 170.7° |
| N14 | IR07 | C03 | C06 | 74.2° | 72.5° |
| N14 | IR07 | N10 | C13 | 76.7° | 80.5° |
| N14 | IR07 | N10 | C08 | 101.3° | 99.2° |
| N14 | IR07 | C15 | C18 | 143.1° | 135.5° |
| N14 | IR07 | C15 | C17 | 29.3° | 39.3° |
| IR07 | N14 | C28 | H14 | 1.6° | 1.2° |
| C37 | N34 | IR07 | N23 | 66.0° | 65.6° |
| C37 | N34 | IR07 | C03 | 114.6° | 117.2° |
| C37 | N34 | IR07 | N10 | 108.6° | 107.4° |
| C37 | N34 | IR07 | C15 | 19.9° | 11.6° |
| N34 | IR07 | N23 | C21 | 105.6° | 96.9° |
| N34 | IR07 | N23 | C03 | 160.2° | 169.6° |
| N34 | IR07 | N23 | N10 | 153.9° | 146.7° |
| N34 | IR07 | N23 | C15 | 108.2° | 103.5° |
| N34 | IR07 | C03 | C01 | 36.4° | 40.7° |
| N34 | IR07 | C03 | N10 | 140.1° | 137.9° |
| N34 | IR07 | C03 | C15 | 137.2° | 130.1° |
| N34 | IR07 | N10 | C15 | 106.3° | 102.6° |
| N34 | IR07 | C03 | C06 | 135.7° | 132.8° |
| N34 | IR07 | N10 | C13 | 19.1° | 12.4° |
| N34 | IR07 | N10 | C08 | 158.9° | 167.3° |
| N34 | IR07 | C15 | C18 | 75.6° | 71.4° |
| N34 | IR07 | C15 | C17 | 96.9° | 103.5° |
| IR07 | N34 | C37 | H19 | 1.6° | 2.6° |
| N47 | C48 | C49 | C50 | 153.4° | 83.1° |
| C48 | N47 | C38 | H20 | 180.0° | 31.7° |
| C48 | N47 | C38 | H21 | 61.5° | 148.7° |
| N47 | C48 | C49 | H30 | 33.8° | 156.0° |
| N47 | C48 | C49 | H31 | 87.1° | 38.2° |
| C48 | C49 | C50 | H30 | 119.6° | 120.7° |
| C48 | C49 | C50 | H31 | 119.6° | 121.2° |
| C48 | C49 | H30 | H31 | 121.3° | 118.3° |
| C48 | C49 | C50 | H32 | 95.1° | 49.1° |
| C48 | C49 | C50 | H33 | 22.3° | 66.9° |
| C49 | C48 | N47 | H38 | 0.1° | 7.2° |
| C50 | C49 | H30 | H31 | 121.3° | 118.6° |
| C49 | C50 | H32 | H33 | 115.8° | 116.9° |
| N23 | C21 | C24 | C18 | 179.8° | 178.5° |
| C21 | N23 | IR07 | C03 | 94.2° | 93.5° |
| C21 | N23 | IR07 | N10 | 48.2° | 49.7° |
| C21 | N23 | IR07 | C15 | 2.6° | 6.6° |
| N23 | C21 | C18 | C15 | 1.9° | 0.7° |
| N23 | C21 | C18 | C19 | 179.9° | 179.1° |
| N23 | C21 | C24 | H11 | 179.8° | 178.8° |
| IR07 | N23 | C21 | C24 | 179.1° | 172.8° |
| IR07 | N23 | C21 | C18 | 1.1° | 5.8° |
| N23 | IR07 | C03 | C01 | 11.8° | 9.9° |
| N23 | IR07 | C03 | N10 | 171.7° | 171.6° |
| N23 | IR07 | C03 | C15 | 89.0° | 79.5° |
| N23 | IR07 | N10 | C15 | 46.1° | 42.3° |
| N23 | IR07 | C03 | C06 | 176.2° | 176.6° |
| N23 | IR07 | N10 | C13 | 133.3° | 132.4° |
| N23 | IR07 | N10 | C08 | 48.7° | 47.8° |
| N23 | IR07 | C15 | C18 | 3.5° | 6.2° |
| N23 | IR07 | C15 | C17 | 176.0° | 179.0° |
| C24 | C21 | C18 | C15 | 177.9° | 177.8° |
| C24 | C21 | C18 | C19 | 0.3° | 2.4° |
| C21 | C24 | C25 | H12 | 180.0° | 179.3° |
| C21 | C18 | C15 | IR07 | 3.8° | 5.1° |
| C21 | C18 | C15 | C19 | 178.3° | 179.8° |
| C21 | C18 | C15 | C17 | 177.1° | 179.7° |
| C21 | C18 | C19 | C16 | 180.0° | 179.9° |
| C21 | C18 | C19 | H9 | 0.0° | 0.3° |
| C18 | C21 | C24 | H11 | 0.4° | 0.4° |
| C04 | C01 | C03 | H1 | 180.0° | 179.7° |
| C04 | C01 | C03 | IR07 | 175.9° | 172.4° |
| C01 | C04 | C05 | H3 | 180.0° | 179.9° |
| C04 | C01 | C03 | C06 | 4.6° | 0.8° |
| C01 | C04 | C05 | C02 | 0.1° | 0.1° |
| C01 | C04 | C05 | H4 | 179.9° | 179.9° |
| C01 | C03 | IR07 | C06 | 172.1° | 173.5° |
| C01 | C03 | IR07 | N10 | 176.5° | 178.5° |
| C01 | C03 | IR07 | C15 | 100.8° | 89.4° |
| C03 | C01 | C04 | C05 | 2.3° | 0.3° |
| C01 | C03 | C06 | C02 | 4.2° | 1.0° |
| C01 | C03 | C06 | C08 | 177.7° | 180.0° |
| C03 | C01 | C04 | H3 | 177.7° | 179.8° |
| C03 | IR07 | N10 | C15 | 91.5° | 86.9° |
| C03 | IR07 | N10 | C13 | 178.7° | 177.0° |
| C03 | IR07 | N10 | C08 | 3.3° | 3.2° |
| C03 | IR07 | C15 | C18 | 85.8° | 98.3° |
| IR07 | C03 | C06 | C02 | 177.3° | 172.9° |
| IR07 | C03 | C06 | C08 | 4.7° | 6.1° |
| C03 | IR07 | C15 | C17 | 101.8° | 86.8° |
| IR07 | C03 | C01 | H1 | 4.2° | 7.2° |
| N10 | IR07 | C03 | C06 | 4.5° | 5.0° |
| IR07 | N10 | C13 | C39 | 2.7° | 0.8° |
| IR07 | N10 | C13 | C08 | 177.8° | 179.8° |
| N10 | IR07 | C15 | C18 | 175.2° | 178.0° |
| IR07 | N10 | C08 | C06 | 1.4° | 0.9° |
| N10 | IR07 | C15 | C17 | 12.4° | 7.2° |
| IR07 | N10 | C13 | C09 | 177.9° | 179.0° |
| IR07 | N10 | C08 | C11 | 178.0° | 179.1° |
| C15 | IR07 | C03 | C06 | 87.1° | 97.1° |
| C15 | IR07 | N10 | C13 | 87.2° | 90.2° |
| C15 | IR07 | N10 | C08 | 94.8° | 90.1° |
| IR07 | C15 | C18 | C17 | 173.3° | 175.2° |
| IR07 | C15 | C18 | C19 | 177.9° | 175.1° |
| IR07 | C15 | C17 | C20 | 176.5° | 174.4° |
| IR07 | C15 | C17 | H8 | 3.5° | 5.4° |
| C04 | C05 | C02 | H4 | 180.0° | 180.0° |
| C04 | C05 | C02 | C06 | 0.2° | 0.3° |
| C05 | C04 | C01 | H1 | 177.7° | 180.0° |
| C04 | C05 | C02 | H2 | 179.8° | 180.0° |
| C03 | C06 | C02 | C05 | 2.0° | 0.8° |
| C03 | C06 | C08 | N10 | 2.3° | 3.3° |
| C03 | C06 | C02 | C08 | 177.7° | 178.8° |
| C03 | C06 | C08 | C11 | 178.3° | 176.7° |
| C06 | C03 | C01 | H1 | 175.4° | 179.5° |
| C03 | C06 | C02 | H2 | 178.1° | 179.6° |
| C40 | C39 | C13 | H22 | 180.0° | 179.0° |
| C40 | C39 | C13 | N10 | 179.9° | 179.9° |
| C39 | C40 | C41 | H23 | 180.0° | 179.8° |
| C40 | C39 | C13 | C09 | 0.4° | 0.3° |
| C39 | C40 | C41 | C42 | 0.2° | 0.0° |
| C39 | C40 | C41 | H24 | 179.8° | 179.8° |
| C39 | C13 | N10 | C09 | 179.4° | 179.8° |
| C39 | C13 | N10 | C08 | 179.5° | 179.4° |
| C13 | C39 | C40 | C41 | 0.3° | 0.3° |
| C39 | C13 | C09 | C42 | 0.4° | 0.1° |
| C39 | C13 | C09 | C12 | 179.8° | 180.0° |
| C13 | C39 | C40 | H23 | 179.7° | 179.9° |
| C05 | C02 | C06 | H2 | 180.0° | 179.6° |
| C05 | C02 | C06 | C08 | 179.7° | 179.6° |
| C02 | C05 | C04 | H3 | 179.9° | 180.0° |
| C13 | N10 | C08 | C06 | 179.6° | 179.3° |
| C13 | N10 | C08 | C11 | 0.2° | 0.7° |
| N10 | C13 | C09 | C42 | 179.9° | 179.7° |
| N10 | C13 | C09 | C12 | 0.3° | 0.2° |
| N10 | C13 | C39 | H22 | 0.1° | 0.9° |
| N10 | C08 | C06 | C02 | 180.0° | 175.5° |
| N10 | C08 | C06 | C11 | 179.4° | 180.0° |
| C08 | N10 | C13 | C09 | 0.1° | 0.7° |
| N10 | C08 | C11 | C12 | 0.2° | 0.1° |
| N10 | C08 | C11 | H5 | 179.8° | 179.6° |
| C15 | C18 | C19 | C16 | 1.8° | 0.1° |
| C18 | C15 | C17 | C20 | 4.8° | 0.2° |
| C18 | C15 | C17 | H8 | 175.2° | 180.0° |
| C15 | C18 | C19 | H9 | 178.2° | 179.9° |
| C19 | C18 | C15 | C17 | 4.6° | 0.1° |
| C18 | C19 | C16 | H9 | 180.0° | 179.8° |
| C18 | C19 | C16 | C20 | 0.6° | 0.2° |
| C18 | C19 | C16 | H7 | 179.4° | 180.0° |
| C02 | C06 | C08 | C11 | 0.6° | 4.4° |
| C06 | C02 | C05 | H4 | 179.8° | 179.7° |
| C06 | C08 | C11 | C12 | 179.5° | 179.9° |
| C08 | C06 | C02 | H2 | 0.4° | 0.7° |
| C06 | C08 | C11 | H5 | 0.4° | 0.4° |
| C40 | C41 | C42 | H24 | 180.0° | 179.8° |
| C40 | C41 | C42 | C09 | 0.2° | 0.3° |
| C41 | C40 | C39 | H22 | 179.7° | 179.3° |
| C40 | C41 | C42 | H25 | 179.8° | 179.8° |
| C15 | C17 | C20 | H8 | 180.0° | 179.8° |
| C15 | C17 | C20 | C16 | 2.4° | 0.1° |
| C15 | C17 | C20 | H10 | 177.7° | 179.9° |
| C13 | C09 | C42 | C41 | 0.3° | 0.4° |
| C13 | C09 | C42 | C12 | 179.8° | 179.9° |
| C13 | C09 | C12 | C11 | 0.3° | 0.4° |
| C13 | C09 | C12 | H6 | 179.7° | 179.8° |
| C09 | C13 | C39 | H22 | 179.6° | 179.2° |
| C13 | C09 | C42 | H25 | 179.6° | 179.9° |
| C08 | C11 | C12 | C09 | 0.1° | 0.4° |
| C08 | C11 | C12 | H5 | 180.0° | 179.7° |
| C08 | C11 | C12 | H6 | 179.9° | 179.8° |
| C19 | C16 | C20 | C17 | 0.3° | 0.0° |
| C19 | C16 | C20 | H7 | 180.0° | 179.9° |
| C19 | C16 | C20 | H10 | 179.6° | 180.0° |
| C41 | C42 | C09 | H25 | 180.0° | 179.5° |
| C41 | C42 | C09 | C12 | 179.9° | 179.7° |
| C42 | C41 | C40 | H23 | 179.8° | 179.8° |
| C42 | C09 | C12 | C11 | 179.9° | 179.7° |
| C42 | C09 | C12 | H6 | 0.1° | 0.3° |
| C09 | C42 | C41 | H24 | 179.8° | 179.8° |
| C09 | C12 | C11 | H6 | 180.0° | 179.4° |
| C09 | C12 | C11 | H5 | 180.0° | 179.8° |
| C12 | C09 | C42 | H25 | 0.1° | 0.2° |
| C17 | C20 | C16 | H10 | 180.0° | 180.0° |
| C17 | C20 | C16 | H7 | 179.7° | 179.9° |
| C16 | C20 | C17 | H8 | 177.7° | 180.0° |
| C20 | C16 | C19 | H9 | 179.4° | 180.0° |
| H1 | C01 | C04 | H3 | 2.3° | 0.1° |
| H2 | C02 | C05 | H4 | 0.2° | 0.0° |
| H3 | C04 | C05 | H4 | 0.1° | 0.0° |
| H5 | C11 | C12 | H6 | 0.1° | 0.4° |
| H7 | C16 | C19 | H9 | 0.6° | 0.1° |
| H7 | C16 | C20 | H10 | 0.3° | 0.1° |
| H8 | C17 | C20 | H10 | 2.3° | 0.0° |
| H11 | C24 | C25 | H12 | 0.0° | 0.6° |
| H13 | C27 | C30 | H15 | 0.5° | 0.1° |
| H13 | C27 | C31 | H16 | 0.4° | 0.0° |
| H14 | C28 | C31 | H16 | 0.7° | 0.1° |
| H17 | C35 | C36 | H18 | 1.3° | 0.3° |
| H20 | C38 | N47 | H38 | 0.0° | 148.0° |
| H21 | C38 | N47 | H38 | 118.4° | 30.9° |
| H22 | C39 | C40 | H23 | 0.3° | 0.9° |
| H23 | C40 | C41 | H24 | 0.2° | 0.0° |
| H24 | C41 | C42 | H25 | 0.2° | 0.3° |
| H26 | C43 | C44 | H27 | 0.5° | 1.0° |
| H27 | C44 | C45 | H28 | 0.3° | 0.0° |
| H28 | C45 | C46 | H29 | 0.2° | 0.4° |
| H30 | C49 | C50 | H32 | 24.5° | 71.6° |
| H30 | C49 | C50 | H33 | 141.8° | 172.4° |
| H31 | C49 | C50 | H32 | 145.3° | 170.4° |
| H31 | C49 | C50 | H33 | 97.3° | 54.3° |
| H34 | C53 | C54 | H35 | 2.1° | 0.0° |
| H36 | C56 | C57 | H37 | 1.0° | 0.0° |






