4B5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C45 | C43 | doub | 1.38Å | 1.38Å | Aromatic |
| C45 | C46 | sing | 1.38Å | 1.39Å | Aromatic |
| C43 | C41 | sing | 1.38Å | 1.40Å | Aromatic |
| C46 | C44 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | C40 | sing | 1.51Å | 1.56Å | |
| C41 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C06 | sing | 1.53Å | 1.51Å | |
| C44 | C42 | sing | 1.38Å | 1.38Å | Aromatic |
| O47 | C04 | doub | 1.21Å | 1.21Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| C04 | N05 | sing | 1.35Å | 1.46Å | |
| C04 | O03 | sing | 1.35Å | 1.45Å | |
| N05 | C06 | sing | 1.46Å | 1.45Å | |
| O03 | C02 | sing | 1.45Å | 1.45Å | |
| C06 | C07 | sing | 1.53Å | 1.51Å | |
| C30 | C28 | sing | 1.53Å | 1.52Å | |
| C28 | C27 | sing | 1.53Å | 1.57Å | |
| C01 | C02 | sing | 1.53Å | 1.51Å | |
| C02 | C49 | sing | 1.53Å | 1.53Å | |
| C02 | C48 | sing | 1.53Å | 1.54Å | |
| C07 | C08 | sing | 1.53Å | 1.55Å | |
| C07 | O39 | sing | 1.43Å | 1.38Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C27 | C12 | sing | 1.53Å | 1.50Å | |
| C12 | N11 | sing | 1.46Å | 1.46Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C24 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.47Å | |
| C36 | C34 | doub | 1.38Å | 1.41Å | Aromatic |
| C36 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.54Å | |
| C10 | O31 | doub | 1.21Å | 1.21Å | |
| C09 | C32 | sing | 1.53Å | 1.52Å | |
| N14 | C13 | sing | 1.35Å | 1.48Å | |
| N14 | C15 | sing | 1.47Å | 1.42Å | |
| C13 | O26 | doub | 1.21Å | 1.20Å | |
| C38 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C32 | sing | 1.51Å | 1.57Å | |
| C33 | C35 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.54Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C19 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| C23 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C37 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | N17 | sing | 1.35Å | 1.42Å | |
| C16 | O18 | doub | 1.21Å | 1.21Å | |
| C30 | H1 | sing | 1.09Å | 1.10Å | |
| C30 | H2 | sing | 1.09Å | 1.10Å | |
| C30 | H3 | sing | 1.09Å | 1.10Å | |
| C29 | H4 | sing | 1.09Å | 1.10Å | |
| C29 | H5 | sing | 1.09Å | 1.10Å | |
| C29 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| C06 | H18 | sing | 1.09Å | 1.10Å | |
| C01 | H19 | sing | 1.09Å | 1.10Å | |
| C01 | H20 | sing | 1.09Å | 1.10Å | |
| C01 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| N05 | H24 | sing | 0.97Å | 1.00Å | |
| N11 | H25 | sing | 0.97Å | 1.00Å | |
| N14 | H26 | sing | 0.97Å | 1.00Å | |
| N17 | H27 | sing | 0.97Å | 1.00Å | |
| N17 | H28 | sing | 0.97Å | 1.00Å | |
| C25 | H29 | sing | 1.08Å | 1.08Å | |
| C27 | H30 | sing | 1.09Å | 1.10Å | |
| C27 | H31 | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H33 | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| O39 | H39 | sing | 0.97Å | 0.95Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H41 | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C44 | H44 | sing | 1.08Å | 1.08Å | |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C48 | H47 | sing | 1.09Å | 1.10Å | |
| C48 | H48 | sing | 1.09Å | 1.10Å | |
| C48 | H49 | sing | 1.09Å | 1.10Å | |
| C49 | H50 | sing | 1.09Å | 1.10Å | |
| C49 | H51 | sing | 1.09Å | 1.10Å | |
| C49 | H52 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C43 | C45 | C46 | 120.4° | 120.0° |
| C45 | C43 | C41 | 119.7° | 120.0° |
| C45 | C43 | H43 | 120.1° | 120.0° |
| C43 | C45 | H45 | 119.8° | 119.9° |
| C45 | C46 | C44 | 119.8° | 120.0° |
| C46 | C45 | H45 | 119.8° | 120.0° |
| C45 | C46 | H46 | 120.1° | 120.0° |
| C43 | C41 | C40 | 120.2° | 120.0° |
| C43 | C41 | C42 | 119.9° | 120.0° |
| C41 | C43 | H43 | 120.2° | 120.0° |
| C46 | C44 | C42 | 120.2° | 120.0° |
| C46 | C44 | H44 | 119.9° | 120.0° |
| C44 | C46 | H46 | 120.1° | 120.0° |
| C40 | C41 | C42 | 119.8° | 120.0° |
| C41 | C40 | C06 | 114.0° | 109.4° |
| C41 | C40 | H40 | 108.3° | 109.5° |
| C41 | C40 | H41 | 108.3° | 109.5° |
| C41 | C42 | C44 | 119.9° | 120.0° |
| C41 | C42 | H42 | 120.0° | 120.0° |
| C40 | C06 | N05 | 109.0° | 109.5° |
| C40 | C06 | C07 | 108.6° | 109.5° |
| C40 | C06 | H18 | 108.5° | 109.4° |
| C06 | C40 | H40 | 108.3° | 109.4° |
| C06 | C40 | H41 | 108.3° | 109.5° |
| C44 | C42 | H42 | 120.0° | 120.0° |
| C42 | C44 | H44 | 119.9° | 120.0° |
| O47 | C04 | N05 | 120.0° | 120.0° |
| O47 | C04 | O03 | 120.6° | 120.0° |
| C29 | C28 | C30 | 109.9° | 109.4° |
| C29 | C28 | C27 | 109.3° | 109.5° |
| C28 | C29 | H4 | 109.5° | 109.5° |
| C28 | C29 | H5 | 109.4° | 109.5° |
| C28 | C29 | H6 | 109.5° | 109.5° |
| C29 | C28 | H7 | 109.0° | 109.5° |
| N05 | C04 | O03 | 119.4° | 120.0° |
| C04 | N05 | C06 | 119.8° | 120.0° |
| C04 | N05 | H24 | 120.1° | 120.1° |
| C04 | O03 | C02 | 115.7° | 117.0° |
| N05 | C06 | C07 | 112.9° | 109.5° |
| N05 | C06 | H18 | 109.3° | 109.4° |
| C06 | N05 | H24 | 120.1° | 119.9° |
| O03 | C02 | C01 | 108.8° | 109.5° |
| O03 | C02 | C49 | 110.9° | 109.5° |
| O03 | C02 | C48 | 110.0° | 109.5° |
| C06 | C07 | C08 | 105.0° | 109.5° |
| C06 | C07 | O39 | 110.0° | 109.5° |
| C06 | C07 | H17 | 109.5° | 109.5° |
| C07 | C06 | H18 | 108.5° | 109.4° |
| C30 | C28 | C27 | 110.8° | 109.5° |
| C28 | C30 | H1 | 109.5° | 109.5° |
| C28 | C30 | H2 | 109.5° | 109.5° |
| C28 | C30 | H3 | 109.5° | 109.4° |
| C30 | C28 | H7 | 109.2° | 109.5° |
| C28 | C27 | C12 | 107.6° | 109.4° |
| C27 | C28 | H7 | 108.6° | 109.5° |
| C28 | C27 | H30 | 109.9° | 109.5° |
| C28 | C27 | H31 | 109.9° | 109.5° |
| C01 | C02 | C49 | 108.4° | 109.4° |
| C01 | C02 | C48 | 109.3° | 109.5° |
| C02 | C01 | H19 | 109.5° | 109.4° |
| C02 | C01 | H20 | 109.5° | 109.4° |
| C02 | C01 | H21 | 109.5° | 109.5° |
| C49 | C02 | C48 | 109.4° | 109.4° |
| C02 | C49 | H50 | 109.5° | 109.4° |
| C02 | C49 | H51 | 109.5° | 109.5° |
| C02 | C49 | H52 | 109.5° | 109.4° |
| C02 | C48 | H47 | 109.5° | 109.5° |
| C02 | C48 | H48 | 109.5° | 109.5° |
| C02 | C48 | H49 | 109.5° | 109.4° |
| C08 | C07 | O39 | 112.1° | 109.4° |
| C07 | C08 | C09 | 114.6° | 109.5° |
| C07 | C08 | H15 | 108.1° | 109.5° |
| C07 | C08 | H16 | 108.2° | 109.4° |
| C08 | C07 | H17 | 108.9° | 109.5° |
| O39 | C07 | H17 | 111.3° | 109.4° |
| C07 | O39 | H39 | 109.5° | 114.0° |
| C08 | C09 | C10 | 106.5° | 109.5° |
| C08 | C09 | C32 | 113.9° | 109.4° |
| C08 | C09 | H14 | 111.3° | 109.5° |
| C09 | C08 | H15 | 108.2° | 109.5° |
| C09 | C08 | H16 | 108.2° | 109.4° |
| C27 | C12 | N11 | 115.1° | 109.5° |
| C27 | C12 | C13 | 112.6° | 109.5° |
| C27 | C12 | H13 | 107.8° | 109.5° |
| C12 | C27 | H30 | 109.9° | 109.5° |
| C12 | C27 | H31 | 109.9° | 109.5° |
| N11 | C12 | C13 | 105.2° | 109.4° |
| C12 | N11 | C10 | 126.6° | 120.0° |
| N11 | C12 | H13 | 108.4° | 109.5° |
| C12 | N11 | H25 | 116.7° | 120.0° |
| C12 | C13 | N14 | 117.1° | 119.9° |
| C12 | C13 | O26 | 119.9° | 120.0° |
| C13 | C12 | H13 | 107.4° | 109.5° |
| C22 | C24 | C25 | 119.0° | 120.0° |
| C24 | C22 | C20 | 119.5° | 120.0° |
| C24 | C22 | H8 | 120.3° | 120.0° |
| C22 | C24 | H10 | 120.5° | 120.0° |
| C24 | C25 | C23 | 122.2° | 120.0° |
| C25 | C24 | H10 | 120.5° | 120.0° |
| C24 | C25 | H29 | 118.9° | 120.0° |
| N11 | C10 | C09 | 117.6° | 120.0° |
| N11 | C10 | O31 | 122.3° | 120.0° |
| C10 | N11 | H25 | 116.7° | 120.0° |
| C34 | C36 | C38 | 119.7° | 120.0° |
| C36 | C34 | C33 | 120.7° | 120.0° |
| C36 | C34 | H34 | 119.6° | 120.0° |
| C34 | C36 | H36 | 120.2° | 120.0° |
| C36 | C38 | C37 | 120.1° | 120.0° |
| C38 | C36 | H36 | 120.1° | 120.0° |
| C36 | C38 | H38 | 120.0° | 120.0° |
| C22 | C20 | C19 | 118.9° | 120.0° |
| C22 | C20 | C21 | 121.1° | 120.0° |
| C20 | C22 | H8 | 120.2° | 120.0° |
| C34 | C33 | C32 | 122.0° | 120.0° |
| C34 | C33 | C35 | 119.0° | 120.0° |
| C33 | C34 | H34 | 119.7° | 120.0° |
| C25 | C23 | C21 | 118.4° | 120.0° |
| C25 | C23 | H9 | 120.8° | 120.0° |
| C23 | C25 | H29 | 118.9° | 120.1° |
| C09 | C10 | O31 | 120.1° | 120.0° |
| C10 | C09 | C32 | 102.5° | 109.5° |
| C10 | C09 | H14 | 111.0° | 109.5° |
| C09 | C32 | C33 | 119.7° | 109.5° |
| C32 | C09 | H14 | 111.2° | 109.4° |
| C09 | C32 | H32 | 106.9° | 109.5° |
| C09 | C32 | H33 | 106.9° | 109.5° |
| C13 | N14 | C15 | 124.5° | 120.0° |
| N14 | C13 | O26 | 123.0° | 120.0° |
| C13 | N14 | H26 | 117.7° | 120.1° |
| N14 | C15 | C19 | 110.3° | 109.5° |
| N14 | C15 | C16 | 107.8° | 109.5° |
| N14 | C15 | H12 | 109.4° | 109.5° |
| C15 | N14 | H26 | 117.7° | 120.0° |
| C38 | C37 | C35 | 120.2° | 120.0° |
| C38 | C37 | H37 | 119.9° | 120.0° |
| C37 | C38 | H38 | 120.0° | 120.0° |
| C32 | C33 | C35 | 119.0° | 119.9° |
| C33 | C32 | H32 | 106.9° | 109.4° |
| C33 | C32 | H33 | 106.9° | 109.4° |
| C33 | C35 | C37 | 120.2° | 120.0° |
| C33 | C35 | H35 | 119.9° | 120.1° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C20 | C19 | C15 | 109.5° | 109.5° |
| C20 | C19 | H22 | 109.5° | 109.5° |
| C20 | C19 | H23 | 109.5° | 109.4° |
| C20 | C21 | C23 | 119.7° | 120.0° |
| C20 | C21 | H11 | 120.2° | 120.0° |
| C19 | C15 | C16 | 112.7° | 109.5° |
| C19 | C15 | H12 | 108.1° | 109.5° |
| C15 | C19 | H22 | 109.5° | 109.5° |
| C15 | C19 | H23 | 109.5° | 109.5° |
| C15 | C16 | N17 | 119.8° | 120.0° |
| C15 | C16 | O18 | 120.3° | 120.0° |
| C16 | C15 | H12 | 108.5° | 109.5° |
| C21 | C23 | H9 | 120.8° | 120.0° |
| C23 | C21 | H11 | 120.1° | 120.0° |
| C37 | C35 | H35 | 119.9° | 119.9° |
| C35 | C37 | H37 | 119.9° | 120.0° |
| N17 | C16 | O18 | 119.9° | 120.0° |
| C16 | N17 | H27 | 120.0° | 120.0° |
| C16 | N17 | H28 | 120.0° | 120.0° |
| H1 | C30 | H2 | 109.5° | 109.5° |
| H1 | C30 | H3 | 109.4° | 109.5° |
| H2 | C30 | H3 | 109.5° | 109.5° |
| H4 | C29 | H5 | 109.5° | 109.4° |
| H4 | C29 | H6 | 109.4° | 109.5° |
| H5 | C29 | H6 | 109.5° | 109.5° |
| H15 | C08 | H16 | 109.5° | 109.5° |
| H19 | C01 | H20 | 109.5° | 109.5° |
| H19 | C01 | H21 | 109.5° | 109.5° |
| H20 | C01 | H21 | 109.4° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| H27 | N17 | H28 | 120.0° | 120.0° |
| H30 | C27 | H31 | 109.5° | 109.5° |
| H32 | C32 | H33 | 109.4° | 109.5° |
| H40 | C40 | H41 | 109.5° | 109.5° |
| H47 | C48 | H48 | 109.5° | 109.5° |
| H47 | C48 | H49 | 109.4° | 109.4° |
| H48 | C48 | H49 | 109.5° | 109.5° |
| H50 | C49 | H51 | 109.4° | 109.5° |
| H50 | C49 | H52 | 109.5° | 109.4° |
| H51 | C49 | H52 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C43 | C45 | C46 | H45 | 180.0° | 180.0° |
| C45 | C43 | C41 | H43 | 180.0° | 180.0° |
| C43 | C45 | C46 | C44 | 2.9° | 0.4° |
| C45 | C43 | C41 | C40 | 177.1° | 180.0° |
| C45 | C43 | C41 | C42 | 1.8° | 0.3° |
| C43 | C45 | C46 | H46 | 177.1° | 180.0° |
| C46 | C45 | C43 | C41 | 3.5° | 0.0° |
| C45 | C46 | C44 | H46 | 180.0° | 179.6° |
| C45 | C46 | C44 | C42 | 0.7° | 0.3° |
| C46 | C45 | C43 | H43 | 176.5° | 179.9° |
| C45 | C46 | C44 | H44 | 179.2° | 179.7° |
| C43 | C41 | C40 | C42 | 178.8° | 179.6° |
| C43 | C41 | C40 | C06 | 76.9° | 90.4° |
| C43 | C41 | C42 | C44 | 0.4° | 0.4° |
| C43 | C41 | C40 | H40 | 43.7° | 149.7° |
| C43 | C41 | C40 | H41 | 162.4° | 29.7° |
| C43 | C41 | C42 | H42 | 179.6° | 179.7° |
| C41 | C43 | C45 | H45 | 176.5° | 180.0° |
| C46 | C44 | C42 | C41 | 0.9° | 0.0° |
| C46 | C44 | C42 | H44 | 180.0° | 180.0° |
| C46 | C44 | C42 | H42 | 179.0° | 180.0° |
| C44 | C46 | C45 | H45 | 177.1° | 179.7° |
| C41 | C40 | C06 | H40 | 120.6° | 120.0° |
| C41 | C40 | C06 | H41 | 120.7° | 120.0° |
| C40 | C41 | C42 | C44 | 179.3° | 180.0° |
| C41 | C40 | C06 | N05 | 65.8° | 65.0° |
| C41 | C40 | C06 | C07 | 57.6° | 175.0° |
| C41 | C40 | C06 | H18 | 175.3° | 55.0° |
| C41 | C40 | H40 | H41 | 117.9° | 120.1° |
| C40 | C41 | C42 | H42 | 0.7° | 0.0° |
| C40 | C41 | C43 | H43 | 2.9° | 0.1° |
| C42 | C41 | C40 | C06 | 104.2° | 90.0° |
| C41 | C42 | C44 | H42 | 180.0° | 180.0° |
| C42 | C41 | C40 | H40 | 135.1° | 29.9° |
| C42 | C41 | C40 | H41 | 16.4° | 150.0° |
| C42 | C41 | C43 | H43 | 178.2° | 179.7° |
| C41 | C42 | C44 | H44 | 179.1° | 180.0° |
| C40 | C06 | N05 | C04 | 129.1° | 84.9° |
| C40 | C06 | N05 | C07 | 120.8° | 120.1° |
| C40 | C06 | N05 | H18 | 118.4° | 120.0° |
| C40 | C06 | C07 | H18 | 117.8° | 120.0° |
| C40 | C06 | C07 | C08 | 59.3° | 180.0° |
| C40 | C06 | C07 | O39 | 180.0° | 60.0° |
| C40 | C06 | C07 | H17 | 57.4° | 59.9° |
| C40 | C06 | N05 | H24 | 50.9° | 95.0° |
| C06 | C40 | H40 | H41 | 118.0° | 120.0° |
| C42 | C44 | C46 | H46 | 179.3° | 179.9° |
| O47 | C04 | N05 | O03 | 179.6° | 179.7° |
| O47 | C04 | N05 | C06 | 25.1° | 0.1° |
| O47 | C04 | O03 | C02 | 104.0° | 0.0° |
| O47 | C04 | N05 | H24 | 154.9° | 180.0° |
| C29 | C28 | C30 | C27 | 121.0° | 120.0° |
| C29 | C28 | C30 | H7 | 119.5° | 120.0° |
| C29 | C28 | C27 | H7 | 118.8° | 120.0° |
| C29 | C28 | C27 | C12 | 70.8° | 65.0° |
| C29 | C28 | C30 | H1 | 180.0° | 60.0° |
| C29 | C28 | C30 | H2 | 60.0° | 60.0° |
| C29 | C28 | C30 | H3 | 60.0° | 180.0° |
| C28 | C29 | H4 | H5 | 120.0° | 120.0° |
| C28 | C29 | H4 | H6 | 120.0° | 120.0° |
| C28 | C29 | H5 | H6 | 120.0° | 120.0° |
| C29 | C28 | C27 | H30 | 169.5° | 175.0° |
| C29 | C28 | C27 | H31 | 48.9° | 55.0° |
| C04 | N05 | C06 | H24 | 180.0° | 180.0° |
| N05 | C04 | O03 | C02 | 76.4° | 179.7° |
| C04 | N05 | C06 | C07 | 110.1° | 155.0° |
| C04 | N05 | C06 | H18 | 10.7° | 35.0° |
| O03 | C04 | N05 | C06 | 155.3° | 179.7° |
| C04 | O03 | C02 | C01 | 169.4° | 180.0° |
| C04 | O03 | C02 | C49 | 71.5° | 60.0° |
| C04 | O03 | C02 | C48 | 49.7° | 60.0° |
| O03 | C04 | N05 | H24 | 24.7° | 0.3° |
| N05 | C06 | C07 | H18 | 121.2° | 120.0° |
| N05 | C06 | C07 | C08 | 179.7° | 59.9° |
| N05 | C06 | C07 | O39 | 59.0° | 60.0° |
| N05 | C06 | C07 | H17 | 63.6° | 180.0° |
| N05 | C06 | C40 | H40 | 54.9° | 55.1° |
| N05 | C06 | C40 | H41 | 173.5° | 175.0° |
| O03 | C02 | C01 | C49 | 120.6° | 120.0° |
| O03 | C02 | C01 | C48 | 120.2° | 120.0° |
| O03 | C02 | C49 | C48 | 121.5° | 120.0° |
| O03 | C02 | C01 | H19 | 180.0° | 60.0° |
| O03 | C02 | C01 | H20 | 60.0° | 180.0° |
| O03 | C02 | C01 | H21 | 60.0° | 60.0° |
| O03 | C02 | C48 | H47 | 180.0° | 60.0° |
| O03 | C02 | C48 | H48 | 60.0° | 180.0° |
| O03 | C02 | C48 | H49 | 60.0° | 60.0° |
| O03 | C02 | C49 | H50 | 180.0° | 59.9° |
| O03 | C02 | C49 | H51 | 60.0° | 180.0° |
| O03 | C02 | C49 | H52 | 60.0° | 60.0° |
| C06 | C07 | C08 | O39 | 119.3° | 120.0° |
| C06 | C07 | C08 | H17 | 117.1° | 120.1° |
| C06 | C07 | O39 | H17 | 121.5° | 120.0° |
| C06 | C07 | C08 | C09 | 166.3° | 173.0° |
| C06 | C07 | C08 | H15 | 45.6° | 67.0° |
| C06 | C07 | C08 | H16 | 72.9° | 53.1° |
| C07 | C06 | N05 | H24 | 69.9° | 25.0° |
| C06 | C07 | O39 | H39 | 180.0° | 60.0° |
| C07 | C06 | C40 | H40 | 178.2° | 65.0° |
| C07 | C06 | C40 | H41 | 63.1° | 55.0° |
| C30 | C28 | C27 | H7 | 119.9° | 120.0° |
| C30 | C28 | C27 | C12 | 167.9° | 175.0° |
| C28 | C30 | H1 | H2 | 120.0° | 120.0° |
| C28 | C30 | H1 | H3 | 120.0° | 119.9° |
| C28 | C30 | H2 | H3 | 120.0° | 119.9° |
| C30 | C28 | C29 | H4 | 180.0° | 60.0° |
| C30 | C28 | C29 | H5 | 60.0° | 180.0° |
| C30 | C28 | C29 | H6 | 60.0° | 60.0° |
| C30 | C28 | C27 | H30 | 48.2° | 55.0° |
| C30 | C28 | C27 | H31 | 72.4° | 65.0° |
| C28 | C27 | C12 | H30 | 119.7° | 120.0° |
| C28 | C27 | C12 | H31 | 119.7° | 120.0° |
| C28 | C27 | C12 | N11 | 115.9° | 65.0° |
| C28 | C27 | C12 | C13 | 123.5° | 175.0° |
| C27 | C28 | C30 | H1 | 59.0° | 60.0° |
| C27 | C28 | C30 | H2 | 179.1° | 180.0° |
| C27 | C28 | C30 | H3 | 61.0° | 60.0° |
| C27 | C28 | C29 | H4 | 58.1° | 60.0° |
| C27 | C28 | C29 | H5 | 61.9° | 60.0° |
| C27 | C28 | C29 | H6 | 178.1° | 180.0° |
| C28 | C27 | C12 | H13 | 5.2° | 55.0° |
| C28 | C27 | H30 | H31 | 120.9° | 120.0° |
| C01 | C02 | C49 | C48 | 119.1° | 120.0° |
| C02 | C01 | H19 | H20 | 120.0° | 119.9° |
| C02 | C01 | H19 | H21 | 120.0° | 120.0° |
| C02 | C01 | H20 | H21 | 120.0° | 120.0° |
| C01 | C02 | C48 | H47 | 60.6° | 180.0° |
| C01 | C02 | C48 | H48 | 59.4° | 60.0° |
| C01 | C02 | C48 | H49 | 179.4° | 60.1° |
| C01 | C02 | C49 | H50 | 60.7° | 60.1° |
| C01 | C02 | C49 | H51 | 179.3° | 60.0° |
| C01 | C02 | C49 | H52 | 59.3° | 180.0° |
| C49 | C02 | C01 | H19 | 59.4° | 179.9° |
| C49 | C02 | C01 | H20 | 60.6° | 60.0° |
| C49 | C02 | C01 | H21 | 179.4° | 60.0° |
| C49 | C02 | C48 | H47 | 57.9° | 60.1° |
| C49 | C02 | C48 | H48 | 178.0° | 60.0° |
| C49 | C02 | C48 | H49 | 62.0° | 180.0° |
| C02 | C49 | H50 | H51 | 120.0° | 120.0° |
| C02 | C49 | H50 | H52 | 120.0° | 119.9° |
| C02 | C49 | H51 | H52 | 120.0° | 120.0° |
| C48 | C02 | C01 | H19 | 59.8° | 60.0° |
| C48 | C02 | C01 | H20 | 179.8° | 60.0° |
| C48 | C02 | C01 | H21 | 60.2° | 179.9° |
| C02 | C48 | H47 | H48 | 120.0° | 120.1° |
| C02 | C48 | H47 | H49 | 120.0° | 119.9° |
| C02 | C48 | H48 | H49 | 120.0° | 120.0° |
| C48 | C02 | C49 | H50 | 58.4° | 180.0° |
| C48 | C02 | C49 | H51 | 61.5° | 60.0° |
| C48 | C02 | C49 | H52 | 178.4° | 60.1° |
| C08 | C07 | O39 | H17 | 122.2° | 120.0° |
| C07 | C08 | C09 | H15 | 120.7° | 120.1° |
| C07 | C08 | C09 | H16 | 120.8° | 119.9° |
| C07 | C08 | C09 | C10 | 149.7° | 172.5° |
| C07 | C08 | C09 | C32 | 98.1° | 67.5° |
| C07 | C08 | C09 | H14 | 28.6° | 52.5° |
| C07 | C08 | H15 | H16 | 117.7° | 120.0° |
| C08 | C07 | C06 | H18 | 58.5° | 60.0° |
| C08 | C07 | O39 | H39 | 63.7° | 60.0° |
| O39 | C07 | C08 | C09 | 47.0° | 67.1° |
| O39 | C07 | C08 | H15 | 73.7° | 53.0° |
| O39 | C07 | C08 | H16 | 167.7° | 173.0° |
| O39 | C07 | C06 | H18 | 62.2° | 180.0° |
| C08 | C09 | C10 | N11 | 42.4° | 137.4° |
| C08 | C09 | C10 | C32 | 119.9° | 120.0° |
| C08 | C09 | C10 | H14 | 121.3° | 120.1° |
| C08 | C09 | C10 | O31 | 138.9° | 42.7° |
| C08 | C09 | C32 | H14 | 126.8° | 120.0° |
| C08 | C09 | C32 | C33 | 40.4° | 175.1° |
| C09 | C08 | H15 | H16 | 117.6° | 120.0° |
| C09 | C08 | C07 | H17 | 76.6° | 52.9° |
| C08 | C09 | C32 | H32 | 81.0° | 55.2° |
| C08 | C09 | C32 | H33 | 161.9° | 64.9° |
| C27 | C12 | N11 | C13 | 124.6° | 120.0° |
| C27 | C12 | N11 | H13 | 120.8° | 120.0° |
| C27 | C12 | C13 | H13 | 118.6° | 120.0° |
| C27 | C12 | N11 | C10 | 45.2° | 106.6° |
| C27 | C12 | C13 | N14 | 142.0° | 82.0° |
| C27 | C12 | C13 | O26 | 39.7° | 98.0° |
| C12 | C27 | C28 | H7 | 48.0° | 55.0° |
| C27 | C12 | N11 | H25 | 134.8° | 73.3° |
| C12 | C27 | H30 | H31 | 120.8° | 120.0° |
| N11 | C12 | C13 | H13 | 115.3° | 120.0° |
| C12 | N11 | C10 | H25 | 180.0° | 179.9° |
| C12 | N11 | C10 | C09 | 177.9° | 175.2° |
| C12 | N11 | C10 | O31 | 0.8° | 4.9° |
| N11 | C12 | C13 | N14 | 91.9° | 158.0° |
| N11 | C12 | C13 | O26 | 86.4° | 22.0° |
| N11 | C12 | C27 | H30 | 124.4° | 55.0° |
| N11 | C12 | C27 | H31 | 3.8° | 175.0° |
| C13 | C12 | N11 | C10 | 79.4° | 133.4° |
| C12 | C13 | N14 | O26 | 178.2° | 179.9° |
| C12 | C13 | N14 | C15 | 178.4° | 180.0° |
| C13 | C12 | N11 | H25 | 100.6° | 46.7° |
| C12 | C13 | N14 | H26 | 1.6° | 0.1° |
| C13 | C12 | C27 | H30 | 3.8° | 65.0° |
| C13 | C12 | C27 | H31 | 116.7° | 55.0° |
| C22 | C24 | C25 | H10 | 180.0° | 179.9° |
| C24 | C22 | C20 | H8 | 180.0° | 179.9° |
| C22 | C24 | C25 | C23 | 1.6° | 0.2° |
| C24 | C22 | C20 | C19 | 178.1° | 180.0° |
| C24 | C22 | C20 | C21 | 2.0° | 0.4° |
| C22 | C24 | C25 | H29 | 178.4° | 180.0° |
| C25 | C24 | C22 | C20 | 2.5° | 0.1° |
| C24 | C25 | C23 | H29 | 180.0° | 179.8° |
| C24 | C25 | C23 | C21 | 0.3° | 0.3° |
| C25 | C24 | C22 | H8 | 177.5° | 180.0° |
| C24 | C25 | C23 | H9 | 179.7° | 179.7° |
| N11 | C10 | C09 | O31 | 178.7° | 179.9° |
| N11 | C10 | C09 | C32 | 77.6° | 102.6° |
| C10 | N11 | C12 | H13 | 166.0° | 13.4° |
| N11 | C10 | C09 | H14 | 163.6° | 17.3° |
| C34 | C36 | C38 | H36 | 180.0° | 179.9° |
| C36 | C34 | C33 | H34 | 180.0° | 180.0° |
| C34 | C36 | C38 | C37 | 0.3° | 0.4° |
| C36 | C34 | C33 | C32 | 179.4° | 180.0° |
| C36 | C34 | C33 | C35 | 1.8° | 0.3° |
| C34 | C36 | C38 | H38 | 179.7° | 180.0° |
| C38 | C36 | C34 | C33 | 1.2° | 0.0° |
| C36 | C38 | C37 | H38 | 180.0° | 179.6° |
| C36 | C38 | C37 | C35 | 0.1° | 0.4° |
| C38 | C36 | C34 | H34 | 178.8° | 180.0° |
| C36 | C38 | C37 | H37 | 179.9° | 179.7° |
| C22 | C20 | C19 | C21 | 179.9° | 179.6° |
| C22 | C20 | C19 | C15 | 52.2° | 89.7° |
| C22 | C20 | C21 | C23 | 0.7° | 0.3° |
| C20 | C22 | C24 | H10 | 177.5° | 180.0° |
| C22 | C20 | C21 | H11 | 179.3° | 179.7° |
| C22 | C20 | C19 | H22 | 172.2° | 150.3° |
| C22 | C20 | C19 | H23 | 67.8° | 30.3° |
| C34 | C33 | C32 | C09 | 76.5° | 95.4° |
| C34 | C33 | C32 | C35 | 177.6° | 179.7° |
| C34 | C33 | C35 | C37 | 1.6° | 0.2° |
| C34 | C33 | C32 | H32 | 45.0° | 144.6° |
| C34 | C33 | C32 | H33 | 162.1° | 24.6° |
| C34 | C33 | C35 | H35 | 178.4° | 179.7° |
| C33 | C34 | C36 | H36 | 178.8° | 179.9° |
| C25 | C23 | C21 | C20 | 0.2° | 0.0° |
| C25 | C23 | C21 | H9 | 180.0° | 180.0° |
| C23 | C25 | C24 | H10 | 178.4° | 179.7° |
| C25 | C23 | C21 | H11 | 179.8° | 180.0° |
| C10 | C09 | C32 | H14 | 118.6° | 120.0° |
| C10 | C09 | C32 | C33 | 155.1° | 64.9° |
| C10 | C09 | C08 | H15 | 89.6° | 67.4° |
| C10 | C09 | C08 | H16 | 28.9° | 52.6° |
| C09 | C10 | N11 | H25 | 2.0° | 4.7° |
| C10 | C09 | C32 | H32 | 33.6° | 175.2° |
| C10 | C09 | C32 | H33 | 83.5° | 55.1° |
| O31 | C10 | C09 | C32 | 101.2° | 77.2° |
| O31 | C10 | C09 | H14 | 17.6° | 162.8° |
| O31 | C10 | N11 | H25 | 179.2° | 175.2° |
| C09 | C32 | C33 | H32 | 121.5° | 120.0° |
| C09 | C32 | C33 | H33 | 121.4° | 120.0° |
| C09 | C32 | C33 | C35 | 105.9° | 84.3° |
| C32 | C09 | C08 | H15 | 22.6° | 52.6° |
| C32 | C09 | C08 | H16 | 141.1° | 172.6° |
| C09 | C32 | H32 | H33 | 115.4° | 120.1° |
| C13 | N14 | C15 | H26 | 180.0° | 179.9° |
| C13 | N14 | C15 | C19 | 56.5° | 155.0° |
| C13 | N14 | C15 | C16 | 67.0° | 85.0° |
| C13 | N14 | C15 | H12 | 175.2° | 35.0° |
| N14 | C13 | C12 | H13 | 23.4° | 38.1° |
| C15 | N14 | C13 | O26 | 0.2° | 0.1° |
| N14 | C15 | C19 | C20 | 92.9° | 65.0° |
| N14 | C15 | C19 | C16 | 120.6° | 120.0° |
| N14 | C15 | C19 | H12 | 119.6° | 120.0° |
| N14 | C15 | C16 | H12 | 118.4° | 120.0° |
| N14 | C15 | C16 | N17 | 98.1° | 180.0° |
| N14 | C15 | C16 | O18 | 80.9° | 0.1° |
| N14 | C15 | C19 | H22 | 147.1° | 55.0° |
| N14 | C15 | C19 | H23 | 27.1° | 175.0° |
| O26 | C13 | C12 | H13 | 158.3° | 142.0° |
| O26 | C13 | N14 | H26 | 179.8° | 180.0° |
| C38 | C37 | C35 | C33 | 0.7° | 0.1° |
| C38 | C37 | C35 | H37 | 180.0° | 179.9° |
| C38 | C37 | C35 | H35 | 179.3° | 179.9° |
| C37 | C38 | C36 | H36 | 179.7° | 179.8° |
| C32 | C33 | C35 | C37 | 179.3° | 180.0° |
| C33 | C32 | C09 | H14 | 86.3° | 55.1° |
| C33 | C32 | H32 | H33 | 115.4° | 120.0° |
| C32 | C33 | C34 | H34 | 0.5° | 0.0° |
| C32 | C33 | C35 | H35 | 0.7° | 0.0° |
| C33 | C35 | C37 | H35 | 180.0° | 179.9° |
| C35 | C33 | C32 | H32 | 132.6° | 35.7° |
| C35 | C33 | C32 | H33 | 15.5° | 155.7° |
| C35 | C33 | C34 | H34 | 178.1° | 179.7° |
| C33 | C35 | C37 | H37 | 179.3° | 180.0° |
| C20 | C19 | C15 | H22 | 120.0° | 120.0° |
| C20 | C19 | C15 | H23 | 120.0° | 120.0° |
| C20 | C19 | C15 | C16 | 146.5° | 175.0° |
| C19 | C20 | C21 | C23 | 179.4° | 179.9° |
| C19 | C20 | C22 | H8 | 1.9° | 0.1° |
| C19 | C20 | C21 | H11 | 0.6° | 0.0° |
| C20 | C19 | C15 | H12 | 26.7° | 55.0° |
| C20 | C19 | H22 | H23 | 120.0° | 119.9° |
| C21 | C20 | C19 | C15 | 127.9° | 90.0° |
| C20 | C21 | C23 | H11 | 180.0° | 180.0° |
| C21 | C20 | C22 | H8 | 178.0° | 179.7° |
| C20 | C21 | C23 | H9 | 179.8° | 180.0° |
| C21 | C20 | C19 | H22 | 7.9° | 30.1° |
| C21 | C20 | C19 | H23 | 112.1° | 150.0° |
| C19 | C15 | C16 | H12 | 119.6° | 120.0° |
| C19 | C15 | C16 | N17 | 139.9° | 59.9° |
| C19 | C15 | C16 | O18 | 41.1° | 119.9° |
| C15 | C19 | H22 | H23 | 120.0° | 120.0° |
| C19 | C15 | N14 | H26 | 123.5° | 25.0° |
| C15 | C16 | N17 | O18 | 179.0° | 179.9° |
| C16 | C15 | C19 | H22 | 26.6° | 65.0° |
| C16 | C15 | C19 | H23 | 93.5° | 55.0° |
| C16 | C15 | N14 | H26 | 113.0° | 95.1° |
| C15 | C16 | N17 | H27 | 179.0° | 0.0° |
| C15 | C16 | N17 | H28 | 1.0° | 180.0° |
| C21 | C23 | C25 | H29 | 179.8° | 179.9° |
| C35 | C37 | C38 | H38 | 179.9° | 179.9° |
| N17 | C16 | C15 | H12 | 20.3° | 60.1° |
| C16 | N17 | H27 | H28 | 180.0° | 180.0° |
| O18 | C16 | C15 | H12 | 160.7° | 120.1° |
| O18 | C16 | N17 | H27 | 0.0° | 179.9° |
| O18 | C16 | N17 | H28 | 180.0° | 0.1° |
| H1 | C30 | H2 | H3 | 120.0° | 120.0° |
| H1 | C30 | C28 | H7 | 60.5° | 180.0° |
| H2 | C30 | C28 | H7 | 59.5° | 60.0° |
| H3 | C30 | C28 | H7 | 179.5° | 60.0° |
| H4 | C29 | H5 | H6 | 120.0° | 120.0° |
| H4 | C29 | C28 | H7 | 60.4° | 180.0° |
| H5 | C29 | C28 | H7 | 179.6° | 60.0° |
| H6 | C29 | C28 | H7 | 59.6° | 60.0° |
| H7 | C28 | C27 | H30 | 71.7° | 65.0° |
| H7 | C28 | C27 | H31 | 167.7° | 175.0° |
| H8 | C22 | C24 | H10 | 2.5° | 0.0° |
| H9 | C23 | C21 | H11 | 0.2° | 0.0° |
| H9 | C23 | C25 | H29 | 0.2° | 0.1° |
| H10 | C24 | C25 | H29 | 1.6° | 0.1° |
| H12 | C15 | C19 | H22 | 93.3° | 175.0° |
| H12 | C15 | C19 | H23 | 146.7° | 65.0° |
| H12 | C15 | N14 | H26 | 4.8° | 144.9° |
| H13 | C12 | N11 | H25 | 14.0° | 166.7° |
| H13 | C12 | C27 | H30 | 114.5° | 175.0° |
| H13 | C12 | C27 | H31 | 124.9° | 65.0° |
| H14 | C09 | C08 | H15 | 149.4° | 172.6° |
| H14 | C09 | C08 | H16 | 92.2° | 67.4° |
| H14 | C09 | C32 | H32 | 152.2° | 64.9° |
| H14 | C09 | C32 | H33 | 35.1° | 175.0° |
| H15 | C08 | C07 | H17 | 162.7° | 172.9° |
| H16 | C08 | C07 | H17 | 44.2° | 67.0° |
| H17 | C07 | C06 | H18 | 175.2° | 60.0° |
| H17 | C07 | O39 | H39 | 58.5° | 180.0° |
| H18 | C06 | N05 | H24 | 169.3° | 145.0° |
| H18 | C06 | C40 | H40 | 64.0° | 175.0° |
| H18 | C06 | C40 | H41 | 54.6° | 65.0° |
| H19 | C01 | H20 | H21 | 120.0° | 120.1° |
| H34 | C34 | C36 | H36 | 1.3° | 0.1° |
| H35 | C35 | C37 | H37 | 0.7° | 0.0° |
| H36 | C36 | C38 | H38 | 0.3° | 0.1° |
| H37 | C37 | C38 | H38 | 0.1° | 0.0° |
| H42 | C42 | C44 | H44 | 0.9° | 0.0° |
| H43 | C43 | C45 | H45 | 3.5° | 0.0° |
| H44 | C44 | C46 | H46 | 0.7° | 0.0° |
| H45 | C45 | C46 | H46 | 2.9° | 0.1° |
| H47 | C48 | H48 | H49 | 120.0° | 120.0° |
| H50 | C49 | H51 | H52 | 120.0° | 120.0° |
