FWW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.36Å | 1.37Å | |
| C62 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C62 | C61 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C61 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.50Å | |
| C06 | C07 | doub | 1.35Å | 1.34Å | |
| C07 | C09 | sing | 1.46Å | 1.51Å | |
| C07 | C08 | sing | 1.51Å | 1.44Å | |
| N10 | C09 | sing | 1.35Å | 1.40Å | |
| N10 | C11 | sing | 1.39Å | 1.44Å | |
| C59 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C59 | C58 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | O60 | doub | 1.22Å | 1.22Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C58 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| O41 | C39 | doub | 1.22Å | 1.24Å | |
| O43 | C42 | sing | 1.36Å | 1.37Å | |
| C14 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.46Å | |
| O45 | C44 | sing | 1.36Å | 1.38Å | |
| O45 | C46 | sing | 1.43Å | 1.43Å | |
| O57 | C15 | doub | 1.22Å | 1.23Å | |
| C42 | C44 | doub | 1.39Å | 1.40Å | Aromatic |
| C42 | C38 | sing | 1.40Å | 1.39Å | Aromatic |
| C44 | C35 | sing | 1.39Å | 1.41Å | Aromatic |
| O51 | C50 | sing | 1.36Å | 1.38Å | |
| O51 | C52 | sing | 1.43Å | 1.50Å | |
| C15 | N16 | sing | 1.35Å | 1.40Å | |
| O49 | C48 | sing | 1.36Å | 1.37Å | |
| C39 | C38 | sing | 1.47Å | 1.54Å | |
| C39 | O40 | sing | 1.35Å | 1.25Å | |
| C38 | C37 | doub | 1.40Å | 1.39Å | Aromatic |
| C35 | N34 | sing | 1.40Å | 1.43Å | |
| C35 | C36 | doub | 1.39Å | 1.40Å | Aromatic |
| C54 | C55 | doub | 1.38Å | 1.39Å | Aromatic |
| C54 | C26 | sing | 1.40Å | 1.37Å | Aromatic |
| N34 | C33 | sing | 1.35Å | 1.38Å | |
| C50 | C48 | doub | 1.39Å | 1.40Å | Aromatic |
| C50 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C48 | C32 | sing | 1.40Å | 1.42Å | Aromatic |
| C55 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C37 | C36 | sing | 1.38Å | 1.40Å | Aromatic |
| O53 | C27 | doub | 1.22Å | 1.22Å | |
| O20 | C19 | doub | 1.21Å | 1.23Å | |
| C27 | N28 | sing | 1.35Å | 1.38Å | |
| C27 | C26 | sing | 1.48Å | 1.46Å | |
| C29 | N28 | sing | 1.40Å | 1.39Å | |
| C29 | C30 | doub | 1.39Å | 1.41Å | Aromatic |
| C32 | C33 | sing | 1.47Å | 1.50Å | |
| C32 | C31 | doub | 1.40Å | 1.38Å | Aromatic |
| C33 | O47 | doub | 1.22Å | 1.24Å | |
| C26 | C25 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | N22 | sing | 1.34Å | 1.42Å | |
| C19 | C18 | sing | 1.51Å | 1.50Å | |
| C30 | C31 | sing | 1.37Å | 1.39Å | Aromatic |
| C23 | N22 | sing | 1.40Å | 1.39Å | |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| N16 | C17 | sing | 1.46Å | 1.44Å | |
| N22 | C21 | sing | 1.34Å | 1.38Å | |
| C18 | C17 | sing | 1.54Å | 1.50Å | |
| C25 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C17 | sing | 1.51Å | 1.54Å | |
| C21 | O56 | doub | 1.21Å | 1.23Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C30 | H14 | sing | 1.08Å | 1.08Å | |
| C31 | H15 | sing | 1.08Å | 1.08Å | |
| C36 | H16 | sing | 1.08Å | 1.08Å | |
| C37 | H17 | sing | 1.08Å | 1.08Å | |
| C46 | H18 | sing | 1.09Å | 1.10Å | |
| C46 | H19 | sing | 1.09Å | 1.10Å | |
| C46 | H20 | sing | 1.09Å | 1.10Å | |
| C52 | H21 | sing | 1.09Å | 1.10Å | |
| C52 | H22 | sing | 1.09Å | 1.10Å | |
| C52 | H23 | sing | 1.09Å | 1.10Å | |
| C54 | H24 | sing | 1.08Å | 1.08Å | |
| C55 | H25 | sing | 1.08Å | 1.08Å | |
| C58 | H26 | sing | 1.08Å | 1.08Å | |
| C59 | H27 | sing | 1.08Å | 1.08Å | |
| C61 | H28 | sing | 1.08Å | 1.08Å | |
| C62 | H29 | sing | 1.08Å | 1.08Å | |
| N10 | H30 | sing | 0.97Å | 1.00Å | |
| N16 | H31 | sing | 0.97Å | 1.00Å | |
| N28 | H32 | sing | 0.97Å | 1.00Å | |
| N34 | H33 | sing | 0.97Å | 1.00Å | |
| O01 | H34 | sing | 0.97Å | 0.95Å | |
| O40 | H35 | sing | 0.97Å | 0.95Å | |
| O43 | H36 | sing | 0.97Å | 0.95Å | |
| O49 | H37 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C62 | 120.3° | 119.9° |
| O01 | C02 | C03 | 120.9° | 120.0° |
| C02 | O01 | H34 | 109.5° | 114.0° |
| C02 | C62 | C61 | 119.9° | 120.1° |
| C62 | C02 | C03 | 118.8° | 120.2° |
| C02 | C62 | H29 | 120.0° | 120.0° |
| C62 | C61 | C05 | 123.1° | 119.9° |
| C62 | C61 | H28 | 118.4° | 120.1° |
| C61 | C62 | H29 | 120.1° | 119.9° |
| C02 | C03 | C04 | 119.8° | 120.2° |
| C02 | C03 | H4 | 120.1° | 119.9° |
| C61 | C05 | C04 | 114.8° | 119.8° |
| C61 | C05 | C06 | 122.8° | 120.1° |
| C05 | C61 | H28 | 118.4° | 120.0° |
| C03 | C04 | C05 | 123.5° | 119.9° |
| C04 | C03 | H4 | 120.1° | 120.0° |
| C03 | C04 | H5 | 118.3° | 120.0° |
| C04 | C05 | C06 | 122.3° | 120.1° |
| C05 | C04 | H5 | 118.3° | 120.1° |
| C05 | C06 | C07 | 126.4° | 120.0° |
| C05 | C06 | H6 | 116.8° | 120.0° |
| C06 | C07 | C09 | 130.2° | 120.0° |
| C06 | C07 | C08 | 114.7° | 120.0° |
| C07 | C06 | H6 | 116.8° | 120.0° |
| C09 | C07 | C08 | 115.0° | 120.0° |
| C07 | C09 | N10 | 127.4° | 120.0° |
| C07 | C09 | O60 | 115.7° | 120.0° |
| C07 | C08 | H7 | 109.5° | 109.5° |
| C07 | C08 | H8 | 109.5° | 109.5° |
| C07 | C08 | H9 | 109.5° | 109.5° |
| C09 | N10 | C11 | 128.7° | 120.0° |
| N10 | C09 | O60 | 116.8° | 120.0° |
| C09 | N10 | H30 | 115.6° | 120.0° |
| N10 | C11 | C59 | 123.7° | 119.9° |
| N10 | C11 | C12 | 122.1° | 119.9° |
| C11 | N10 | H30 | 115.6° | 120.0° |
| C11 | C59 | C58 | 122.6° | 120.1° |
| C59 | C11 | C12 | 114.1° | 120.2° |
| C11 | C59 | H27 | 118.7° | 119.9° |
| C59 | C58 | C14 | 122.6° | 119.9° |
| C59 | C58 | H26 | 118.7° | 120.0° |
| C58 | C59 | H27 | 118.7° | 120.0° |
| C11 | C12 | C13 | 122.9° | 120.0° |
| C11 | C12 | H10 | 118.6° | 120.0° |
| C58 | C14 | C13 | 114.7° | 119.9° |
| C58 | C14 | C15 | 122.9° | 120.1° |
| C14 | C58 | H26 | 118.7° | 120.0° |
| C12 | C13 | C14 | 123.2° | 119.9° |
| C12 | C13 | H1 | 118.4° | 120.0° |
| C13 | C12 | H10 | 118.5° | 120.0° |
| O41 | C39 | C38 | 116.2° | 120.0° |
| O41 | C39 | O40 | 126.7° | 120.0° |
| O43 | C42 | C44 | 117.6° | 120.1° |
| O43 | C42 | C38 | 119.8° | 120.1° |
| C42 | O43 | H36 | 109.5° | 114.0° |
| C13 | C14 | C15 | 122.4° | 120.0° |
| C14 | C13 | H1 | 118.4° | 120.1° |
| C14 | C15 | O57 | 118.8° | 120.0° |
| C14 | C15 | N16 | 122.8° | 120.0° |
| C44 | O45 | C46 | 114.5° | 117.0° |
| O45 | C44 | C42 | 121.7° | 120.0° |
| O45 | C44 | C35 | 116.6° | 120.0° |
| O45 | C46 | H18 | 109.5° | 109.5° |
| O45 | C46 | H19 | 109.5° | 109.5° |
| O45 | C46 | H20 | 109.5° | 109.5° |
| O57 | C15 | N16 | 118.4° | 120.0° |
| C44 | C42 | C38 | 122.6° | 119.7° |
| C42 | C44 | C35 | 121.7° | 119.9° |
| C42 | C38 | C39 | 121.8° | 120.1° |
| C42 | C38 | C37 | 115.8° | 119.8° |
| C44 | C35 | N34 | 122.0° | 119.9° |
| C44 | C35 | C36 | 115.3° | 120.2° |
| C50 | O51 | C52 | 116.1° | 117.0° |
| O51 | C50 | C48 | 121.7° | 120.0° |
| O51 | C50 | C29 | 116.9° | 120.1° |
| O51 | C52 | H21 | 109.5° | 109.5° |
| O51 | C52 | H22 | 109.5° | 109.5° |
| O51 | C52 | H23 | 109.5° | 109.5° |
| C15 | N16 | C17 | 123.9° | 120.0° |
| C15 | N16 | H31 | 118.0° | 120.0° |
| O49 | C48 | C50 | 115.9° | 120.1° |
| O49 | C48 | C32 | 120.3° | 120.1° |
| C48 | O49 | H37 | 109.5° | 114.0° |
| C38 | C39 | O40 | 117.1° | 120.0° |
| C39 | C38 | C37 | 122.4° | 120.1° |
| C39 | O40 | H35 | 109.5° | 117.0° |
| C38 | C37 | C36 | 122.2° | 120.1° |
| C38 | C37 | H17 | 118.9° | 120.0° |
| N34 | C35 | C36 | 122.6° | 119.9° |
| C35 | N34 | C33 | 130.7° | 120.0° |
| C35 | N34 | H33 | 114.6° | 120.0° |
| C35 | C36 | C37 | 122.4° | 120.3° |
| C35 | C36 | H16 | 118.8° | 119.8° |
| C55 | C54 | C26 | 122.6° | 119.9° |
| C54 | C55 | C23 | 122.0° | 120.1° |
| C55 | C54 | H24 | 118.7° | 120.1° |
| C54 | C55 | H25 | 119.0° | 120.0° |
| C54 | C26 | C27 | 126.5° | 120.1° |
| C54 | C26 | C25 | 114.6° | 119.9° |
| C26 | C54 | H24 | 118.7° | 120.0° |
| N34 | C33 | C32 | 122.7° | 120.0° |
| N34 | C33 | O47 | 120.5° | 120.0° |
| C33 | N34 | H33 | 114.6° | 120.0° |
| C48 | C50 | C29 | 121.4° | 119.9° |
| C50 | C48 | C32 | 123.8° | 119.7° |
| C50 | C29 | N28 | 125.0° | 119.9° |
| C50 | C29 | C30 | 114.8° | 120.2° |
| C48 | C32 | C33 | 122.0° | 120.1° |
| C48 | C32 | C31 | 113.5° | 119.8° |
| C55 | C23 | N22 | 122.1° | 119.9° |
| C55 | C23 | C24 | 115.9° | 120.2° |
| C23 | C55 | H25 | 119.0° | 120.0° |
| C37 | C36 | H16 | 118.8° | 119.9° |
| C36 | C37 | H17 | 118.9° | 119.9° |
| O53 | C27 | N28 | 119.5° | 119.9° |
| O53 | C27 | C26 | 118.1° | 120.0° |
| O20 | C19 | N22 | 124.0° | 125.4° |
| O20 | C19 | C18 | 124.5° | 125.4° |
| N28 | C27 | C26 | 122.3° | 120.0° |
| C27 | N28 | C29 | 130.2° | 120.0° |
| C27 | N28 | H32 | 114.9° | 119.9° |
| C27 | C26 | C25 | 118.8° | 120.1° |
| N28 | C29 | C30 | 120.2° | 119.9° |
| C29 | N28 | H32 | 114.9° | 120.0° |
| C29 | C30 | C31 | 123.4° | 120.3° |
| C29 | C30 | H14 | 118.3° | 119.8° |
| C33 | C32 | C31 | 124.5° | 120.1° |
| C32 | C33 | O47 | 116.8° | 120.0° |
| C32 | C31 | C30 | 123.2° | 120.0° |
| C32 | C31 | H15 | 118.4° | 120.0° |
| C26 | C25 | C24 | 123.5° | 119.9° |
| C26 | C25 | H13 | 118.3° | 120.0° |
| N22 | C19 | C18 | 111.5° | 109.2° |
| C19 | N22 | C23 | 126.8° | 122.8° |
| C19 | N22 | C21 | 106.5° | 114.5° |
| C19 | C18 | C17 | 106.1° | 103.5° |
| C19 | C18 | H11 | 110.3° | 110.6° |
| C19 | C18 | H12 | 110.3° | 110.7° |
| C31 | C30 | H14 | 118.3° | 119.9° |
| C30 | C31 | H15 | 118.4° | 120.0° |
| N22 | C23 | C24 | 122.0° | 119.9° |
| C23 | N22 | C21 | 126.7° | 122.7° |
| C23 | C24 | C25 | 121.4° | 120.1° |
| C23 | C24 | H3 | 119.3° | 120.0° |
| N16 | C17 | C18 | 116.8° | 110.8° |
| N16 | C17 | C21 | 105.2° | 110.6° |
| N16 | C17 | H2 | 111.5° | 110.5° |
| C17 | N16 | H31 | 118.0° | 120.0° |
| N22 | C21 | C17 | 113.8° | 109.2° |
| N22 | C21 | O56 | 123.0° | 125.4° |
| C18 | C17 | C21 | 102.0° | 103.6° |
| C18 | C17 | H2 | 110.5° | 110.6° |
| C17 | C18 | H11 | 110.3° | 110.7° |
| C17 | C18 | H12 | 110.3° | 110.6° |
| C25 | C24 | H3 | 119.3° | 120.0° |
| C24 | C25 | H13 | 118.2° | 120.0° |
| C17 | C21 | O56 | 123.1° | 125.4° |
| C21 | C17 | H2 | 110.0° | 110.6° |
| H7 | C08 | H8 | 109.5° | 109.5° |
| H7 | C08 | H9 | 109.5° | 109.4° |
| H8 | C08 | H9 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 110.6° |
| H18 | C46 | H19 | 109.4° | 109.5° |
| H18 | C46 | H20 | 109.4° | 109.5° |
| H19 | C46 | H20 | 109.5° | 109.4° |
| H21 | C52 | H22 | 109.5° | 109.4° |
| H21 | C52 | H23 | 109.4° | 109.5° |
| H22 | C52 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C62 | C03 | 179.9° | 179.8° |
| O01 | C02 | C62 | C61 | 180.0° | 179.7° |
| O01 | C02 | C03 | C04 | 180.0° | 179.8° |
| O01 | C02 | C03 | H4 | 0.0° | 0.3° |
| O01 | C02 | C62 | H29 | 0.0° | 0.2° |
| C02 | C62 | C61 | H29 | 180.0° | 179.9° |
| C02 | C62 | C61 | C05 | 0.5° | 0.1° |
| C62 | C02 | C03 | C04 | 0.1° | 0.0° |
| C62 | C02 | C03 | H4 | 179.9° | 180.0° |
| C02 | C62 | C61 | H28 | 179.5° | 180.0° |
| C62 | C02 | O01 | H34 | 180.0° | 90.2° |
| C61 | C62 | C02 | C03 | 0.1° | 0.1° |
| C62 | C61 | C05 | H28 | 180.0° | 179.9° |
| C62 | C61 | C05 | C04 | 1.0° | 0.1° |
| C62 | C61 | C05 | C06 | 179.3° | 180.0° |
| C02 | C03 | C04 | H4 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.6° | 0.0° |
| C02 | C03 | C04 | H5 | 179.5° | 180.0° |
| C03 | C02 | C62 | H29 | 179.9° | 180.0° |
| C03 | C02 | O01 | H34 | 0.1° | 90.0° |
| C61 | C05 | C04 | C03 | 1.1° | 0.0° |
| C61 | C05 | C04 | C06 | 178.3° | 180.0° |
| C61 | C05 | C06 | C07 | 119.8° | 37.1° |
| C61 | C05 | C04 | H5 | 179.0° | 180.0° |
| C61 | C05 | C06 | H6 | 60.2° | 142.9° |
| C05 | C61 | C62 | H29 | 179.5° | 180.0° |
| C03 | C04 | C05 | H5 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 179.3° | 180.0° |
| C04 | C05 | C06 | C07 | 58.4° | 142.8° |
| C05 | C04 | C03 | H4 | 179.5° | 180.0° |
| C04 | C05 | C06 | H6 | 121.7° | 37.1° |
| C04 | C05 | C61 | H28 | 179.0° | 180.0° |
| C05 | C06 | C07 | H6 | 180.0° | 180.0° |
| C05 | C06 | C07 | C09 | 178.9° | 172.1° |
| C05 | C06 | C07 | C08 | 1.9° | 7.9° |
| C06 | C05 | C04 | H5 | 0.7° | 0.0° |
| C06 | C05 | C61 | H28 | 0.7° | 0.1° |
| C06 | C07 | C09 | C08 | 177.0° | 179.9° |
| C06 | C07 | C09 | N10 | 17.8° | 180.0° |
| C06 | C07 | C09 | O60 | 164.4° | 0.1° |
| C06 | C07 | C08 | H7 | 180.0° | 90.3° |
| C06 | C07 | C08 | H8 | 60.0° | 149.6° |
| C06 | C07 | C08 | H9 | 60.0° | 29.6° |
| C07 | C09 | N10 | O60 | 177.9° | 179.9° |
| C07 | C09 | N10 | C11 | 178.5° | 175.0° |
| C09 | C07 | C06 | H6 | 1.1° | 8.0° |
| C09 | C07 | C08 | H7 | 2.5° | 89.6° |
| C09 | C07 | C08 | H8 | 122.5° | 30.5° |
| C09 | C07 | C08 | H9 | 117.5° | 150.5° |
| C07 | C09 | N10 | H30 | 1.5° | 4.9° |
| C08 | C07 | C09 | N10 | 159.2° | 0.1° |
| C08 | C07 | C09 | O60 | 18.6° | 180.0° |
| C08 | C07 | C06 | H6 | 178.1° | 172.1° |
| C07 | C08 | H7 | H8 | 120.0° | 120.1° |
| C07 | C08 | H7 | H9 | 120.0° | 120.0° |
| C07 | C08 | H8 | H9 | 120.0° | 120.0° |
| C09 | N10 | C11 | H30 | 180.0° | 179.9° |
| C09 | N10 | C11 | C59 | 173.2° | 144.3° |
| C09 | N10 | C11 | C12 | 4.2° | 35.8° |
| N10 | C11 | C59 | C12 | 177.6° | 179.9° |
| N10 | C11 | C59 | C58 | 179.1° | 179.8° |
| C11 | N10 | C09 | O60 | 0.6° | 5.0° |
| N10 | C11 | C12 | C13 | 179.0° | 179.9° |
| N10 | C11 | C12 | H10 | 1.0° | 0.1° |
| N10 | C11 | C59 | H27 | 0.9° | 0.1° |
| C11 | C59 | C58 | H27 | 180.0° | 179.7° |
| C11 | C59 | C58 | C14 | 1.0° | 0.3° |
| C59 | C11 | C12 | C13 | 1.3° | 0.0° |
| C59 | C11 | C12 | H10 | 178.6° | 180.0° |
| C11 | C59 | C58 | H26 | 178.9° | 179.7° |
| C59 | C11 | N10 | H30 | 6.8° | 35.7° |
| C58 | C59 | C11 | C12 | 1.5° | 0.3° |
| C59 | C58 | C14 | H26 | 180.0° | 180.0° |
| C59 | C58 | C14 | C13 | 0.2° | 0.0° |
| C59 | C58 | C14 | C15 | 179.5° | 180.0° |
| O60 | C09 | N10 | H30 | 179.4° | 175.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.3° |
| C11 | C12 | C13 | H1 | 179.3° | 180.0° |
| C12 | C11 | C59 | H27 | 178.5° | 180.0° |
| C12 | C11 | N10 | H30 | 175.8° | 144.2° |
| C58 | C14 | C13 | C12 | 0.1° | 0.3° |
| C58 | C14 | C13 | C15 | 179.8° | 179.9° |
| C58 | C14 | C15 | O57 | 40.6° | 179.9° |
| C58 | C14 | C15 | N16 | 139.1° | 0.0° |
| C58 | C14 | C13 | H1 | 179.9° | 180.0° |
| C14 | C58 | C59 | H27 | 179.0° | 180.0° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 179.7° | 179.7° |
| O41 | C39 | C38 | C42 | 29.8° | 0.0° |
| O41 | C39 | C38 | O40 | 179.4° | 179.9° |
| O41 | C39 | C38 | C37 | 150.1° | 180.0° |
| O41 | C39 | O40 | H35 | 0.0° | 0.1° |
| O43 | C42 | C44 | O45 | 0.3° | 0.5° |
| O43 | C42 | C44 | C38 | 179.9° | 179.4° |
| O43 | C42 | C44 | C35 | 179.7° | 180.0° |
| O43 | C42 | C38 | C39 | 0.1° | 0.3° |
| O43 | C42 | C38 | C37 | 179.8° | 179.7° |
| C13 | C14 | C15 | O57 | 139.7° | 0.0° |
| C13 | C14 | C15 | N16 | 40.7° | 179.9° |
| C14 | C13 | C12 | H10 | 179.3° | 179.7° |
| C13 | C14 | C58 | H26 | 179.7° | 180.0° |
| C14 | C15 | O57 | N16 | 179.7° | 180.0° |
| C14 | C15 | N16 | C17 | 179.9° | 180.0° |
| C15 | C14 | C13 | H1 | 0.3° | 0.1° |
| C15 | C14 | C58 | H26 | 0.5° | 0.1° |
| C14 | C15 | N16 | H31 | 0.1° | 0.0° |
| O45 | C44 | C42 | C35 | 179.4° | 179.5° |
| O45 | C44 | C42 | C38 | 179.7° | 180.0° |
| O45 | C44 | C35 | N34 | 1.1° | 0.2° |
| O45 | C44 | C35 | C36 | 179.9° | 180.0° |
| C44 | O45 | C46 | H18 | 180.0° | 60.0° |
| C44 | O45 | C46 | H19 | 60.0° | 180.0° |
| C44 | O45 | C46 | H20 | 60.0° | 60.0° |
| C46 | O45 | C44 | C42 | 106.7° | 90.0° |
| C46 | O45 | C44 | C35 | 73.8° | 90.5° |
| O45 | C46 | H18 | H19 | 120.0° | 120.0° |
| O45 | C46 | H18 | H20 | 120.0° | 120.0° |
| O45 | C46 | H19 | H20 | 120.0° | 120.0° |
| O57 | C15 | N16 | C17 | 0.3° | 0.1° |
| O57 | C15 | N16 | H31 | 179.7° | 180.0° |
| C44 | C42 | C38 | C39 | 180.0° | 179.7° |
| C44 | C42 | C38 | C37 | 0.1° | 0.3° |
| C42 | C44 | C35 | N34 | 179.4° | 179.7° |
| C42 | C44 | C35 | C36 | 0.5° | 0.5° |
| C44 | C42 | O43 | H36 | 167.9° | 90.1° |
| C38 | C42 | C44 | C35 | 0.2° | 0.5° |
| C42 | C38 | C39 | C37 | 179.9° | 180.0° |
| C42 | C38 | C39 | O40 | 149.7° | 180.0° |
| C42 | C38 | C37 | C36 | 0.2° | 0.0° |
| C42 | C38 | C37 | H17 | 179.8° | 179.9° |
| C38 | C42 | O43 | H36 | 12.0° | 90.5° |
| C44 | C35 | N34 | C36 | 178.9° | 179.8° |
| C44 | C35 | N34 | C33 | 176.9° | 151.7° |
| C44 | C35 | C36 | C37 | 0.6° | 0.2° |
| C44 | C35 | C36 | H16 | 179.4° | 179.8° |
| C44 | C35 | N34 | H33 | 3.0° | 28.2° |
| O51 | C50 | C48 | O49 | 0.3° | 0.2° |
| O51 | C50 | C48 | C29 | 179.0° | 179.5° |
| O51 | C50 | C48 | C32 | 179.5° | 180.0° |
| O51 | C50 | C29 | N28 | 2.1° | 0.2° |
| O51 | C50 | C29 | C30 | 179.6° | 180.0° |
| C50 | O51 | C52 | H21 | 180.0° | 180.0° |
| C50 | O51 | C52 | H22 | 60.0° | 60.0° |
| C50 | O51 | C52 | H23 | 60.0° | 60.0° |
| C52 | O51 | C50 | C48 | 92.8° | 90.0° |
| C52 | O51 | C50 | C29 | 88.2° | 90.5° |
| O51 | C52 | H21 | H22 | 120.0° | 120.0° |
| O51 | C52 | H21 | H23 | 120.0° | 120.0° |
| O51 | C52 | H22 | H23 | 120.0° | 120.0° |
| C15 | N16 | C17 | H31 | 180.0° | 179.9° |
| C15 | N16 | C17 | C18 | 57.7° | 157.2° |
| C15 | N16 | C17 | C21 | 54.6° | 88.5° |
| C15 | N16 | C17 | H2 | 173.9° | 34.3° |
| O49 | C48 | C50 | C32 | 179.8° | 179.8° |
| O49 | C48 | C50 | C29 | 179.3° | 179.7° |
| O49 | C48 | C32 | C33 | 0.5° | 0.1° |
| O49 | C48 | C32 | C31 | 179.8° | 180.0° |
| C39 | C38 | C37 | C36 | 179.9° | 180.0° |
| C39 | C38 | C37 | H17 | 0.1° | 0.1° |
| C38 | C39 | O40 | H35 | 179.4° | 180.0° |
| O40 | C39 | C38 | C37 | 30.4° | 0.1° |
| C38 | C37 | C36 | C35 | 0.5° | 0.1° |
| C38 | C37 | C36 | H17 | 180.0° | 179.9° |
| C38 | C37 | C36 | H16 | 179.5° | 180.0° |
| C35 | N34 | C33 | H33 | 180.0° | 179.9° |
| N34 | C35 | C36 | C37 | 179.6° | 180.0° |
| C35 | N34 | C33 | C32 | 179.1° | 174.9° |
| C35 | N34 | C33 | O47 | 0.1° | 5.2° |
| N34 | C35 | C36 | H16 | 0.4° | 0.0° |
| C36 | C35 | N34 | C33 | 1.9° | 28.1° |
| C35 | C36 | C37 | H16 | 180.0° | 180.0° |
| C35 | C36 | C37 | H17 | 179.5° | 179.9° |
| C36 | C35 | N34 | H33 | 178.1° | 152.0° |
| C55 | C54 | C26 | H24 | 180.0° | 179.8° |
| C54 | C55 | C23 | H25 | 180.0° | 179.7° |
| C55 | C54 | C26 | C27 | 179.3° | 179.7° |
| C55 | C54 | C26 | C25 | 0.3° | 0.2° |
| C54 | C55 | C23 | N22 | 177.9° | 180.0° |
| C54 | C55 | C23 | C24 | 0.8° | 0.0° |
| C26 | C54 | C55 | C23 | 0.1° | 0.2° |
| C54 | C26 | C27 | O53 | 33.9° | 180.0° |
| C54 | C26 | C27 | N28 | 149.8° | 0.1° |
| C54 | C26 | C27 | C25 | 179.0° | 180.0° |
| C54 | C26 | C25 | C24 | 0.0° | 0.0° |
| C54 | C26 | C25 | H13 | 180.0° | 180.0° |
| C26 | C54 | C55 | H25 | 179.9° | 180.0° |
| N34 | C33 | C32 | C48 | 5.5° | 179.9° |
| N34 | C33 | C32 | O47 | 179.0° | 179.9° |
| N34 | C33 | C32 | C31 | 175.2° | 0.0° |
| C48 | C50 | C29 | N28 | 178.9° | 179.8° |
| C48 | C50 | C29 | C30 | 1.4° | 0.4° |
| C50 | C48 | C32 | C33 | 179.7° | 179.7° |
| C50 | C48 | C32 | C31 | 0.4° | 0.2° |
| C50 | C48 | O49 | H37 | 180.0° | 89.8° |
| C29 | C50 | C48 | C32 | 0.5° | 0.4° |
| C50 | C29 | N28 | C27 | 157.7° | 151.8° |
| C50 | C29 | N28 | C30 | 177.3° | 179.8° |
| C50 | C29 | C30 | C31 | 1.6° | 0.2° |
| C50 | C29 | C30 | H14 | 178.4° | 179.8° |
| C50 | C29 | N28 | H32 | 22.2° | 28.2° |
| C48 | C32 | C33 | C31 | 179.3° | 179.9° |
| C48 | C32 | C33 | O47 | 173.5° | 0.0° |
| C48 | C32 | C31 | C30 | 0.3° | 0.1° |
| C48 | C32 | C31 | H15 | 179.7° | 179.9° |
| C32 | C48 | O49 | H37 | 0.2° | 90.0° |
| C55 | C23 | N22 | C19 | 125.7° | 113.9° |
| C55 | C23 | N22 | C24 | 176.9° | 180.0° |
| C55 | C23 | N22 | C21 | 57.0° | 66.1° |
| C55 | C23 | C24 | C25 | 1.2° | 0.2° |
| C55 | C23 | C24 | H3 | 178.8° | 180.0° |
| C23 | C55 | C54 | H24 | 179.9° | 180.0° |
| O53 | C27 | N28 | C26 | 176.3° | 180.0° |
| O53 | C27 | N28 | C29 | 1.1° | 5.1° |
| O53 | C27 | C26 | C25 | 145.1° | 0.0° |
| O53 | C27 | N28 | H32 | 178.9° | 175.0° |
| O20 | C19 | N22 | C18 | 179.8° | 180.0° |
| O20 | C19 | N22 | C23 | 1.2° | 0.0° |
| O20 | C19 | N22 | C21 | 179.0° | 180.0° |
| O20 | C19 | C18 | C17 | 178.8° | 180.0° |
| O20 | C19 | C18 | H11 | 61.8° | 61.4° |
| O20 | C19 | C18 | H12 | 59.3° | 61.5° |
| C27 | N28 | C29 | H32 | 180.0° | 180.0° |
| C27 | N28 | C29 | C30 | 24.9° | 28.0° |
| N28 | C27 | C26 | C25 | 31.2° | 180.0° |
| C26 | C27 | N28 | C29 | 177.4° | 174.9° |
| C27 | C26 | C25 | C24 | 179.0° | 179.9° |
| C27 | C26 | C25 | H13 | 1.0° | 0.0° |
| C27 | C26 | C54 | H24 | 0.7° | 0.0° |
| C26 | C27 | N28 | H32 | 2.6° | 5.1° |
| N28 | C29 | C30 | C31 | 179.2° | 180.0° |
| N28 | C29 | C30 | H14 | 0.8° | 0.0° |
| C29 | C30 | C31 | C32 | 0.7° | 0.1° |
| C29 | C30 | C31 | H14 | 180.0° | 180.0° |
| C29 | C30 | C31 | H15 | 179.3° | 179.9° |
| C30 | C29 | N28 | H32 | 155.1° | 152.1° |
| C33 | C32 | C31 | C30 | 179.6° | 180.0° |
| C33 | C32 | C31 | H15 | 0.4° | 0.1° |
| C32 | C33 | N34 | H33 | 0.9° | 5.1° |
| C31 | C32 | C33 | O47 | 5.8° | 180.0° |
| C32 | C31 | C30 | H15 | 180.0° | 179.9° |
| C32 | C31 | C30 | H14 | 179.2° | 179.9° |
| O47 | C33 | N34 | H33 | 179.9° | 174.9° |
| C26 | C25 | C24 | C23 | 0.8° | 0.2° |
| C26 | C25 | C24 | H13 | 180.0° | 179.9° |
| C26 | C25 | C24 | H3 | 179.2° | 180.0° |
| C25 | C26 | C54 | H24 | 179.7° | 180.0° |
| C19 | N22 | C23 | C21 | 177.3° | 180.0° |
| C19 | N22 | C23 | C24 | 57.4° | 66.1° |
| N22 | C19 | C18 | C17 | 1.0° | 0.0° |
| C19 | N22 | C21 | C17 | 0.3° | 0.0° |
| C19 | N22 | C21 | O56 | 177.6° | 180.0° |
| N22 | C19 | C18 | H11 | 118.4° | 118.5° |
| N22 | C19 | C18 | H12 | 120.5° | 118.6° |
| C18 | C19 | N22 | C23 | 178.5° | 180.0° |
| C19 | C18 | C17 | N16 | 114.8° | 118.6° |
| C18 | C19 | N22 | C21 | 0.8° | 0.0° |
| C19 | C18 | C17 | H11 | 119.5° | 118.5° |
| C19 | C18 | C17 | H12 | 119.5° | 118.6° |
| C19 | C18 | C17 | C21 | 0.8° | 0.1° |
| C19 | C18 | C17 | H2 | 116.2° | 118.5° |
| C19 | C18 | H11 | H12 | 121.6° | 123.0° |
| N22 | C23 | C24 | C25 | 178.2° | 179.8° |
| C23 | N22 | C21 | C17 | 178.0° | 180.0° |
| C23 | N22 | C21 | O56 | 4.7° | 0.0° |
| N22 | C23 | C24 | H3 | 1.7° | 0.0° |
| N22 | C23 | C55 | H25 | 2.1° | 0.3° |
| C24 | C23 | N22 | C21 | 119.9° | 113.9° |
| C23 | C24 | C25 | H3 | 180.0° | 179.8° |
| C23 | C24 | C25 | H13 | 179.2° | 179.7° |
| C24 | C23 | C55 | H25 | 179.2° | 179.7° |
| N16 | C17 | C21 | N22 | 122.8° | 118.7° |
| N16 | C17 | C18 | C21 | 114.1° | 118.6° |
| N16 | C17 | C18 | H2 | 128.9° | 122.9° |
| N16 | C17 | C21 | H2 | 120.2° | 122.8° |
| N16 | C17 | C21 | O56 | 54.6° | 61.3° |
| N16 | C17 | C18 | H11 | 4.6° | 122.9° |
| N16 | C17 | C18 | H12 | 125.7° | 0.0° |
| N22 | C21 | C17 | C18 | 0.4° | 0.0° |
| N22 | C21 | C17 | O56 | 177.3° | 179.9° |
| N22 | C21 | C17 | H2 | 117.0° | 118.5° |
| C18 | C17 | C21 | H2 | 117.4° | 118.5° |
| C18 | C17 | C21 | O56 | 177.0° | 180.0° |
| C17 | C18 | H11 | H12 | 121.6° | 122.9° |
| C18 | C17 | N16 | H31 | 122.3° | 22.8° |
| C21 | C17 | C18 | H11 | 118.7° | 118.5° |
| C21 | C17 | C18 | H12 | 120.2° | 118.6° |
| C21 | C17 | N16 | H31 | 125.4° | 91.5° |
| O56 | C21 | C17 | H2 | 65.7° | 61.5° |
| H1 | C13 | C12 | H10 | 0.7° | 0.0° |
| H2 | C17 | C18 | H11 | 124.3° | 0.0° |
| H2 | C17 | C18 | H12 | 3.2° | 122.9° |
| H2 | C17 | N16 | H31 | 6.1° | 145.7° |
| H3 | C24 | C25 | H13 | 0.8° | 0.0° |
| H4 | C03 | C04 | H5 | 0.5° | 0.0° |
| H7 | C08 | H8 | H9 | 120.0° | 119.9° |
| H14 | C30 | C31 | H15 | 0.7° | 0.1° |
| H16 | C36 | C37 | H17 | 0.5° | 0.1° |
| H18 | C46 | H19 | H20 | 120.0° | 120.0° |
| H21 | C52 | H22 | H23 | 120.0° | 119.9° |
| H24 | C54 | C55 | H25 | 0.1° | 0.3° |
| H26 | C58 | C59 | H27 | 1.0° | 0.0° |
| H28 | C61 | C62 | H29 | 0.5° | 0.1° |
