NYF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C40 | C41 | doub | 1.38Å | 1.40Å | Aromatic |
| C40 | C39 | sing | 1.38Å | 1.40Å | Aromatic |
| C41 | N42 | sing | 1.32Å | 1.34Å | Aromatic |
| C39 | C37 | doub | 1.40Å | 1.40Å | Aromatic |
| N42 | C43 | doub | 1.32Å | 1.34Å | Aromatic |
| C37 | C43 | sing | 1.40Å | 1.39Å | Aromatic |
| C37 | C36 | sing | 1.48Å | 1.53Å | |
| C36 | O38 | doub | 1.22Å | 1.21Å | |
| C36 | N35 | sing | 1.35Å | 1.47Å | |
| N35 | C34 | sing | 1.46Å | 1.46Å | |
| O27 | C11 | doub | 1.21Å | 1.21Å | |
| C34 | C11 | sing | 1.51Å | 1.54Å | |
| C11 | N10 | sing | 1.35Å | 1.47Å | |
| C15 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| C14 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| N10 | C09 | sing | 1.46Å | 1.47Å | |
| C13 | C06 | sing | 1.53Å | 1.54Å | |
| C22 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | S07 | sing | 1.81Å | 1.81Å | |
| C06 | C05 | sing | 1.51Å | 1.54Å | |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C20 | sing | 1.53Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.54Å | |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.54Å | |
| C32 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| S07 | C08 | sing | 1.81Å | 1.81Å | |
| C31 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| N04 | C05 | sing | 1.35Å | 1.46Å | |
| N04 | C03 | sing | 1.47Å | 1.47Å | |
| C21 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | O12 | doub | 1.21Å | 1.21Å | |
| C33 | N29 | doub | 1.32Å | 1.34Å | Aromatic |
| C02 | C03 | sing | 1.53Å | 1.54Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C01 | sing | 1.51Å | 1.54Å | |
| C28 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| N29 | C30 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C02 | H15 | sing | 1.09Å | 1.10Å | |
| C02 | H16 | sing | 1.09Å | 1.10Å | |
| C03 | H17 | sing | 1.09Å | 1.10Å | |
| C03 | H18 | sing | 1.09Å | 1.10Å | |
| C06 | H19 | sing | 1.09Å | 1.10Å | |
| C08 | H20 | sing | 1.09Å | 1.10Å | |
| C08 | H21 | sing | 1.09Å | 1.10Å | |
| C09 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | H24 | sing | 1.08Å | 1.08Å | |
| C30 | H25 | sing | 1.08Å | 1.08Å | |
| C31 | H26 | sing | 1.08Å | 1.08Å | |
| C32 | H27 | sing | 1.08Å | 1.08Å | |
| C33 | H28 | sing | 1.08Å | 1.08Å | |
| C34 | H29 | sing | 1.09Å | 1.10Å | |
| C34 | H30 | sing | 1.09Å | 1.10Å | |
| C39 | H31 | sing | 1.08Å | 1.08Å | |
| C40 | H32 | sing | 1.08Å | 1.08Å | |
| C41 | H33 | sing | 1.08Å | 1.08Å | |
| C43 | H34 | sing | 1.08Å | 1.08Å | |
| N04 | H35 | sing | 0.97Å | 1.00Å | |
| N10 | H36 | sing | 0.97Å | 1.00Å | |
| N35 | H37 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C41 | C40 | C39 | 119.3° | 119.3° |
| C40 | C41 | N42 | 121.3° | 121.0° |
| C41 | C40 | H32 | 120.4° | 120.3° |
| C40 | C41 | H33 | 119.3° | 119.5° |
| C40 | C39 | C37 | 117.8° | 118.3° |
| C40 | C39 | H31 | 121.1° | 120.9° |
| C39 | C40 | H32 | 120.3° | 120.3° |
| C41 | N42 | C43 | 120.7° | 121.9° |
| N42 | C41 | H33 | 119.3° | 119.5° |
| C39 | C37 | C43 | 120.1° | 118.9° |
| C39 | C37 | C36 | 121.3° | 120.6° |
| C37 | C39 | H31 | 121.1° | 120.8° |
| N42 | C43 | C37 | 120.9° | 120.5° |
| N42 | C43 | H34 | 119.6° | 119.8° |
| C43 | C37 | C36 | 118.6° | 120.6° |
| C37 | C43 | H34 | 119.6° | 119.7° |
| C37 | C36 | O38 | 119.9° | 120.0° |
| C37 | C36 | N35 | 118.4° | 120.0° |
| O38 | C36 | N35 | 121.7° | 119.9° |
| C36 | N35 | C34 | 120.5° | 120.0° |
| C36 | N35 | H37 | 119.8° | 119.9° |
| N35 | C34 | C11 | 108.4° | 109.5° |
| N35 | C34 | H29 | 109.7° | 109.5° |
| N35 | C34 | H30 | 109.7° | 109.5° |
| C34 | N35 | H37 | 119.7° | 120.0° |
| O27 | C11 | C34 | 120.3° | 120.0° |
| O27 | C11 | N10 | 120.5° | 120.0° |
| C34 | C11 | N10 | 119.1° | 120.0° |
| C11 | C34 | H29 | 109.7° | 109.5° |
| C11 | C34 | H30 | 109.7° | 109.5° |
| C11 | N10 | C09 | 122.7° | 120.0° |
| C11 | N10 | H36 | 118.6° | 120.0° |
| C19 | C15 | C16 | 120.1° | 120.0° |
| C15 | C19 | C14 | 119.9° | 120.0° |
| C19 | C15 | H5 | 120.0° | 120.0° |
| C15 | C19 | H12 | 120.0° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C15 | C16 | H4 | 120.1° | 120.0° |
| C16 | C15 | H5 | 119.9° | 120.0° |
| C19 | C14 | C13 | 119.9° | 120.0° |
| C19 | C14 | C18 | 119.9° | 120.0° |
| C14 | C19 | H12 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C16 | C17 | H3 | 120.0° | 120.0° |
| C17 | C16 | H4 | 120.0° | 120.0° |
| C13 | C14 | C18 | 120.2° | 120.0° |
| C14 | C13 | C06 | 109.2° | 109.5° |
| C14 | C13 | H1 | 109.6° | 109.5° |
| C14 | C13 | H2 | 109.5° | 109.4° |
| C14 | C18 | C17 | 120.1° | 120.0° |
| C14 | C18 | H23 | 119.9° | 120.0° |
| N10 | C09 | C20 | 107.8° | 109.5° |
| N10 | C09 | C08 | 105.0° | 109.5° |
| N10 | C09 | H22 | 111.2° | 109.5° |
| C09 | N10 | H36 | 118.7° | 120.0° |
| C13 | C06 | S07 | 112.0° | 109.5° |
| C13 | C06 | C05 | 108.3° | 109.4° |
| C06 | C13 | H1 | 109.5° | 109.5° |
| C06 | C13 | H2 | 109.5° | 109.5° |
| C13 | C06 | H19 | 110.8° | 109.5° |
| C26 | C22 | C21 | 119.8° | 120.0° |
| C22 | C26 | C25 | 120.1° | 120.0° |
| C26 | C22 | H8 | 120.1° | 120.0° |
| C22 | C26 | H24 | 120.0° | 120.0° |
| C22 | C21 | C20 | 120.9° | 119.9° |
| C22 | C21 | C23 | 120.0° | 120.0° |
| C21 | C22 | H8 | 120.1° | 120.0° |
| S07 | C06 | C05 | 107.4° | 109.5° |
| C06 | S07 | C08 | 103.7° | 103.0° |
| S07 | C06 | H19 | 107.5° | 109.5° |
| C06 | C05 | N04 | 120.3° | 120.0° |
| C06 | C05 | O12 | 120.6° | 120.0° |
| C05 | C06 | H19 | 110.8° | 109.4° |
| C18 | C17 | H3 | 120.0° | 120.0° |
| C17 | C18 | H23 | 119.9° | 120.0° |
| C20 | C09 | C08 | 112.4° | 109.4° |
| C09 | C20 | C21 | 114.6° | 109.4° |
| C09 | C20 | H10 | 108.2° | 109.5° |
| C09 | C20 | H11 | 108.2° | 109.5° |
| C20 | C09 | H22 | 110.2° | 109.5° |
| C09 | C08 | S07 | 103.4° | 109.4° |
| C09 | C08 | H20 | 111.0° | 109.5° |
| C09 | C08 | H21 | 110.9° | 109.5° |
| C08 | C09 | H22 | 110.2° | 109.5° |
| C26 | C25 | C24 | 119.8° | 120.0° |
| C26 | C25 | H9 | 120.1° | 120.0° |
| C25 | C26 | H24 | 119.9° | 119.9° |
| C20 | C21 | C23 | 119.0° | 120.1° |
| C21 | C20 | H10 | 108.2° | 109.5° |
| C21 | C20 | H11 | 108.2° | 109.4° |
| C31 | C32 | C33 | 119.2° | 119.2° |
| C32 | C31 | C28 | 118.2° | 118.4° |
| C32 | C31 | H26 | 120.9° | 120.8° |
| C31 | C32 | H27 | 120.4° | 120.4° |
| C32 | C33 | N29 | 121.6° | 120.8° |
| C33 | C32 | H27 | 120.4° | 120.4° |
| C32 | C33 | H28 | 119.2° | 119.6° |
| S07 | C08 | H20 | 111.0° | 109.4° |
| S07 | C08 | H21 | 111.0° | 109.4° |
| C31 | C28 | C01 | 119.8° | 120.4° |
| C31 | C28 | C30 | 119.5° | 119.1° |
| C28 | C31 | H26 | 120.9° | 120.8° |
| C05 | N04 | C03 | 117.0° | 120.0° |
| N04 | C05 | O12 | 119.1° | 120.0° |
| C05 | N04 | H35 | 121.5° | 120.0° |
| N04 | C03 | C02 | 109.0° | 109.5° |
| N04 | C03 | H17 | 109.6° | 109.5° |
| N04 | C03 | H18 | 109.6° | 109.4° |
| C03 | N04 | H35 | 121.5° | 119.9° |
| C21 | C23 | C24 | 120.3° | 120.0° |
| C21 | C23 | H7 | 119.8° | 119.9° |
| C33 | N29 | C30 | 120.1° | 121.7° |
| N29 | C33 | H28 | 119.2° | 119.6° |
| C03 | C02 | C01 | 111.2° | 109.5° |
| C03 | C02 | H15 | 109.0° | 109.5° |
| C03 | C02 | H16 | 109.0° | 109.5° |
| C02 | C03 | H17 | 109.6° | 109.5° |
| C02 | C03 | H18 | 109.6° | 109.5° |
| C02 | C01 | C28 | 110.2° | 109.5° |
| C02 | C01 | H13 | 109.3° | 109.5° |
| C02 | C01 | H14 | 109.3° | 109.5° |
| C01 | C02 | H15 | 109.0° | 109.5° |
| C01 | C02 | H16 | 109.0° | 109.5° |
| C25 | C24 | C23 | 119.9° | 120.0° |
| C25 | C24 | H6 | 120.1° | 120.0° |
| C24 | C25 | H9 | 120.1° | 120.0° |
| C01 | C28 | C30 | 120.7° | 120.4° |
| C28 | C01 | H13 | 109.3° | 109.5° |
| C28 | C01 | H14 | 109.3° | 109.5° |
| C28 | C30 | N29 | 121.4° | 120.8° |
| C28 | C30 | H25 | 119.3° | 119.6° |
| C23 | C24 | H6 | 120.0° | 120.0° |
| C24 | C23 | H7 | 119.8° | 120.0° |
| N29 | C30 | H25 | 119.3° | 119.6° |
| H1 | C13 | H2 | 109.5° | 109.4° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H13 | C01 | H14 | 109.5° | 109.5° |
| H15 | C02 | H16 | 109.5° | 109.5° |
| H17 | C03 | H18 | 109.5° | 109.5° |
| H20 | C08 | H21 | 109.5° | 109.5° |
| H29 | C34 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C41 | C40 | C39 | H32 | 180.0° | 180.0° |
| C40 | C41 | N42 | H33 | 180.0° | 180.0° |
| C41 | C40 | C39 | C37 | 0.1° | 0.0° |
| C40 | C41 | N42 | C43 | 0.2° | 0.0° |
| C41 | C40 | C39 | H31 | 179.9° | 180.0° |
| C39 | C40 | C41 | N42 | 0.2° | 0.0° |
| C40 | C39 | C37 | H31 | 180.0° | 180.0° |
| C40 | C39 | C37 | C43 | 0.4° | 0.0° |
| C40 | C39 | C37 | C36 | 179.8° | 179.8° |
| C39 | C40 | C41 | H33 | 179.8° | 180.0° |
| C41 | N42 | C43 | C37 | 0.2° | 0.0° |
| N42 | C41 | C40 | H32 | 179.8° | 180.0° |
| C41 | N42 | C43 | H34 | 179.8° | 179.8° |
| C39 | C37 | C43 | N42 | 0.5° | 0.0° |
| C39 | C37 | C43 | C36 | 179.8° | 179.8° |
| C39 | C37 | C36 | O38 | 45.0° | 0.2° |
| C39 | C37 | C36 | N35 | 135.9° | 179.7° |
| C37 | C39 | C40 | H32 | 179.9° | 180.0° |
| C39 | C37 | C43 | H34 | 179.5° | 179.8° |
| N42 | C43 | C37 | H34 | 180.0° | 179.8° |
| N42 | C43 | C37 | C36 | 179.8° | 179.7° |
| C43 | N42 | C41 | H33 | 179.8° | 180.0° |
| C43 | C37 | C36 | O38 | 135.2° | 180.0° |
| C43 | C37 | C36 | N35 | 43.9° | 0.1° |
| C43 | C37 | C39 | H31 | 179.6° | 180.0° |
| C37 | C36 | O38 | N35 | 179.1° | 180.0° |
| C37 | C36 | N35 | C34 | 179.9° | 180.0° |
| C36 | C37 | C39 | H31 | 0.2° | 0.3° |
| C36 | C37 | C43 | H34 | 0.2° | 0.0° |
| C37 | C36 | N35 | H37 | 0.1° | 0.1° |
| O38 | C36 | N35 | C34 | 0.8° | 0.0° |
| O38 | C36 | N35 | H37 | 179.2° | 180.0° |
| C36 | N35 | C34 | H37 | 180.0° | 180.0° |
| C36 | N35 | C34 | C11 | 155.7° | 180.0° |
| C36 | N35 | C34 | H29 | 84.5° | 60.0° |
| C36 | N35 | C34 | H30 | 35.8° | 60.0° |
| N35 | C34 | C11 | O27 | 42.6° | 0.0° |
| N35 | C34 | C11 | H29 | 119.8° | 120.0° |
| N35 | C34 | C11 | H30 | 119.8° | 120.0° |
| N35 | C34 | C11 | N10 | 136.5° | 180.0° |
| N35 | C34 | H29 | H30 | 120.5° | 120.0° |
| O27 | C11 | C34 | N10 | 179.1° | 180.0° |
| O27 | C11 | N10 | C09 | 1.4° | 0.0° |
| O27 | C11 | C34 | H29 | 162.4° | 120.0° |
| O27 | C11 | C34 | H30 | 77.2° | 120.0° |
| O27 | C11 | N10 | H36 | 178.6° | 180.0° |
| C34 | C11 | N10 | C09 | 179.5° | 180.0° |
| C11 | C34 | H29 | H30 | 120.5° | 120.0° |
| C34 | C11 | N10 | H36 | 0.5° | 0.1° |
| C11 | C34 | N35 | H37 | 24.3° | 0.0° |
| C11 | N10 | C09 | H36 | 180.0° | 179.9° |
| C11 | N10 | C09 | C20 | 101.1° | 85.1° |
| C11 | N10 | C09 | C08 | 139.0° | 155.0° |
| C11 | N10 | C09 | H22 | 19.8° | 35.0° |
| N10 | C11 | C34 | H29 | 16.7° | 60.0° |
| N10 | C11 | C34 | H30 | 103.6° | 60.0° |
| C19 | C15 | C16 | H5 | 180.0° | 180.0° |
| C15 | C19 | C14 | H12 | 180.0° | 180.0° |
| C19 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C19 | C14 | C13 | 179.9° | 180.0° |
| C15 | C19 | C14 | C18 | 0.3° | 0.0° |
| C19 | C15 | C16 | H4 | 180.0° | 180.0° |
| C16 | C15 | C19 | C14 | 0.1° | 0.0° |
| C15 | C16 | C17 | H4 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C15 | C16 | C17 | H3 | 179.8° | 179.8° |
| C16 | C15 | C19 | H12 | 179.9° | 180.0° |
| C19 | C14 | C13 | C18 | 179.7° | 179.9° |
| C19 | C14 | C13 | C06 | 63.7° | 84.0° |
| C19 | C14 | C18 | C17 | 0.4° | 0.1° |
| C19 | C14 | C13 | H1 | 56.2° | 36.0° |
| C19 | C14 | C13 | H2 | 176.3° | 155.9° |
| C14 | C19 | C15 | H5 | 179.9° | 180.0° |
| C19 | C14 | C18 | H23 | 179.6° | 179.7° |
| C16 | C17 | C18 | C14 | 0.3° | 0.1° |
| C16 | C17 | C18 | H3 | 180.0° | 179.8° |
| C17 | C16 | C15 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | H23 | 179.7° | 179.7° |
| C14 | C13 | C06 | H1 | 120.0° | 120.0° |
| C14 | C13 | C06 | H2 | 120.0° | 120.0° |
| C14 | C13 | C06 | S07 | 168.2° | 174.5° |
| C14 | C13 | C06 | C05 | 49.9° | 65.5° |
| C13 | C14 | C18 | C17 | 179.9° | 180.0° |
| C14 | C13 | H1 | H2 | 120.1° | 119.9° |
| C13 | C14 | C19 | H12 | 0.0° | 0.0° |
| C14 | C13 | C06 | H19 | 71.7° | 54.4° |
| C13 | C14 | C18 | H23 | 0.0° | 0.3° |
| C18 | C14 | C13 | C06 | 115.9° | 95.9° |
| C14 | C18 | C17 | H23 | 180.0° | 179.6° |
| C18 | C14 | C13 | H1 | 124.1° | 144.1° |
| C18 | C14 | C13 | H2 | 4.0° | 24.1° |
| C14 | C18 | C17 | H3 | 179.7° | 179.7° |
| C18 | C14 | C19 | H12 | 179.7° | 180.0° |
| N10 | C09 | C20 | C08 | 115.2° | 120.0° |
| N10 | C09 | C20 | H22 | 121.5° | 120.0° |
| N10 | C09 | C08 | H22 | 119.8° | 120.1° |
| N10 | C09 | C20 | C21 | 173.2° | 65.1° |
| N10 | C09 | C08 | S07 | 67.7° | 65.0° |
| N10 | C09 | C20 | H10 | 52.4° | 55.0° |
| N10 | C09 | C20 | H11 | 66.0° | 175.1° |
| N10 | C09 | C08 | H20 | 173.3° | 175.0° |
| N10 | C09 | C08 | H21 | 51.4° | 54.9° |
| C13 | C06 | S07 | C05 | 118.8° | 120.0° |
| C13 | C06 | S07 | H19 | 121.9° | 120.0° |
| C13 | C06 | C05 | H19 | 121.7° | 119.9° |
| C13 | C06 | S07 | C08 | 165.5° | 67.9° |
| C13 | C06 | C05 | N04 | 118.0° | 85.0° |
| C13 | C06 | C05 | O12 | 62.3° | 95.0° |
| C06 | C13 | H1 | H2 | 120.1° | 120.0° |
| C26 | C22 | C21 | H8 | 180.0° | 179.7° |
| C22 | C26 | C25 | H24 | 180.0° | 179.7° |
| C26 | C22 | C21 | C20 | 178.8° | 180.0° |
| C26 | C22 | C21 | C23 | 0.4° | 0.2° |
| C22 | C26 | C25 | C24 | 0.0° | 0.0° |
| C22 | C26 | C25 | H9 | 179.9° | 180.0° |
| C22 | C21 | C20 | C09 | 94.5° | 90.0° |
| C21 | C22 | C26 | C25 | 0.1° | 0.3° |
| C22 | C21 | C20 | C23 | 178.4° | 179.8° |
| C22 | C21 | C23 | C24 | 0.4° | 0.1° |
| C22 | C21 | C23 | H7 | 179.6° | 179.9° |
| C22 | C21 | C20 | H10 | 26.3° | 30.0° |
| C22 | C21 | C20 | H11 | 144.8° | 150.0° |
| C21 | C22 | C26 | H24 | 179.9° | 180.0° |
| S07 | C06 | C05 | H19 | 117.1° | 120.0° |
| C06 | S07 | C08 | C09 | 79.1° | 175.5° |
| S07 | C06 | C05 | N04 | 120.8° | 155.0° |
| S07 | C06 | C05 | O12 | 58.9° | 25.0° |
| S07 | C06 | C13 | H1 | 71.8° | 54.4° |
| S07 | C06 | C13 | H2 | 48.3° | 65.6° |
| C06 | S07 | C08 | H20 | 39.9° | 55.5° |
| C06 | S07 | C08 | H21 | 161.9° | 64.5° |
| C05 | C06 | S07 | C08 | 46.7° | 172.1° |
| C06 | C05 | N04 | O12 | 179.7° | 180.0° |
| C06 | C05 | N04 | C03 | 180.0° | 180.0° |
| C05 | C06 | C13 | H1 | 169.9° | 174.5° |
| C05 | C06 | C13 | H2 | 70.0° | 54.5° |
| C06 | C05 | N04 | H35 | 0.0° | 0.0° |
| C18 | C17 | C16 | H4 | 179.9° | 180.0° |
| C20 | C09 | C08 | H22 | 123.3° | 120.0° |
| C09 | C20 | C21 | H10 | 120.7° | 120.0° |
| C09 | C20 | C21 | H11 | 120.8° | 119.9° |
| C20 | C09 | C08 | S07 | 175.4° | 175.0° |
| C09 | C20 | C21 | C23 | 87.1° | 89.7° |
| C09 | C20 | H10 | H11 | 117.6° | 120.1° |
| C20 | C09 | C08 | H20 | 56.4° | 55.1° |
| C20 | C09 | C08 | H21 | 65.5° | 65.0° |
| C20 | C09 | N10 | H36 | 78.9° | 95.0° |
| C08 | C09 | C20 | C21 | 71.6° | 175.0° |
| C09 | C08 | S07 | H20 | 119.0° | 120.0° |
| C09 | C08 | S07 | H21 | 119.0° | 120.0° |
| C08 | C09 | C20 | H10 | 167.7° | 65.0° |
| C08 | C09 | C20 | H11 | 49.2° | 55.1° |
| C09 | C08 | H20 | H21 | 122.8° | 120.1° |
| C08 | C09 | N10 | H36 | 41.1° | 24.9° |
| C26 | C25 | C24 | H9 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.0° | 0.3° |
| C26 | C25 | C24 | H6 | 180.0° | 180.0° |
| C25 | C26 | C22 | H8 | 179.9° | 180.0° |
| C20 | C21 | C23 | C24 | 178.9° | 179.7° |
| C20 | C21 | C23 | H7 | 1.1° | 0.2° |
| C20 | C21 | C22 | H8 | 1.2° | 0.3° |
| C21 | C20 | H10 | H11 | 117.7° | 119.9° |
| C21 | C20 | C09 | H22 | 51.7° | 55.0° |
| C31 | C32 | C33 | H27 | 180.0° | 179.8° |
| C32 | C31 | C28 | H26 | 180.0° | 179.9° |
| C31 | C32 | C33 | N29 | 0.2° | 0.2° |
| C32 | C31 | C28 | C01 | 179.8° | 179.9° |
| C32 | C31 | C28 | C30 | 0.2° | 0.3° |
| C31 | C32 | C33 | H28 | 179.8° | 179.9° |
| C33 | C32 | C31 | C28 | 0.0° | 0.1° |
| C32 | C33 | N29 | H28 | 180.0° | 179.8° |
| C32 | C33 | N29 | C30 | 0.2° | 0.2° |
| C33 | C32 | C31 | H26 | 180.0° | 180.0° |
| C08 | S07 | C06 | H19 | 72.5° | 52.1° |
| S07 | C08 | H20 | H21 | 122.8° | 119.9° |
| S07 | C08 | C09 | H22 | 52.1° | 55.1° |
| C31 | C28 | C01 | C02 | 32.3° | 90.3° |
| C31 | C28 | C01 | C30 | 179.6° | 179.8° |
| C31 | C28 | C30 | N29 | 0.2° | 0.3° |
| C31 | C28 | C01 | H13 | 152.4° | 149.8° |
| C31 | C28 | C01 | H14 | 87.9° | 29.7° |
| C31 | C28 | C30 | H25 | 179.8° | 179.7° |
| C28 | C31 | C32 | H27 | 180.0° | 179.9° |
| C05 | N04 | C03 | H35 | 180.0° | 180.0° |
| C05 | N04 | C03 | C02 | 107.5° | 180.0° |
| C05 | N04 | C03 | H17 | 132.6° | 59.9° |
| C05 | N04 | C03 | H18 | 12.4° | 60.0° |
| N04 | C05 | C06 | H19 | 3.7° | 35.0° |
| C03 | N04 | C05 | O12 | 0.3° | 0.0° |
| N04 | C03 | C02 | H17 | 119.9° | 120.0° |
| N04 | C03 | C02 | H18 | 119.9° | 119.9° |
| N04 | C03 | C02 | C01 | 165.6° | 180.0° |
| N04 | C03 | C02 | H15 | 74.1° | 60.0° |
| N04 | C03 | C02 | H16 | 45.3° | 60.1° |
| N04 | C03 | H17 | H18 | 120.3° | 119.9° |
| C21 | C23 | C24 | C25 | 0.3° | 0.4° |
| C21 | C23 | C24 | H7 | 180.0° | 179.8° |
| C21 | C23 | C24 | H6 | 179.8° | 179.9° |
| C23 | C21 | C22 | H8 | 179.7° | 180.0° |
| C23 | C21 | C20 | H10 | 152.2° | 150.2° |
| C23 | C21 | C20 | H11 | 33.7° | 30.2° |
| O12 | C05 | C06 | H19 | 176.0° | 145.0° |
| O12 | C05 | N04 | H35 | 179.7° | 180.0° |
| C33 | N29 | C30 | C28 | 0.0° | 0.0° |
| C33 | N29 | C30 | H25 | 180.0° | 179.9° |
| N29 | C33 | C32 | H27 | 179.8° | 179.7° |
| C03 | C02 | C01 | H15 | 120.3° | 120.0° |
| C03 | C02 | C01 | H16 | 120.3° | 120.0° |
| C03 | C02 | C01 | C28 | 74.8° | 180.0° |
| C03 | C02 | C01 | H13 | 45.3° | 60.0° |
| C03 | C02 | C01 | H14 | 165.1° | 60.0° |
| C03 | C02 | H15 | H16 | 119.2° | 120.0° |
| C02 | C03 | H17 | H18 | 120.2° | 120.0° |
| C02 | C03 | N04 | H35 | 72.5° | 0.0° |
| C02 | C01 | C28 | H13 | 120.1° | 120.0° |
| C02 | C01 | C28 | H14 | 120.1° | 120.0° |
| C02 | C01 | C28 | C30 | 147.4° | 90.0° |
| C02 | C01 | H13 | H14 | 119.6° | 120.0° |
| C01 | C02 | H15 | H16 | 119.2° | 120.0° |
| C01 | C02 | C03 | H17 | 45.6° | 60.0° |
| C01 | C02 | C03 | H18 | 74.5° | 60.0° |
| C25 | C24 | C23 | H6 | 180.0° | 179.7° |
| C25 | C24 | C23 | H7 | 179.7° | 179.8° |
| C24 | C25 | C26 | H24 | 180.0° | 179.7° |
| C01 | C28 | C30 | N29 | 179.8° | 180.0° |
| C28 | C01 | H13 | H14 | 119.7° | 120.0° |
| C28 | C01 | C02 | H15 | 165.0° | 60.0° |
| C28 | C01 | C02 | H16 | 45.5° | 60.0° |
| C01 | C28 | C30 | H25 | 0.2° | 0.1° |
| C01 | C28 | C31 | H26 | 0.2° | 0.0° |
| C28 | C30 | N29 | H25 | 180.0° | 180.0° |
| C30 | C28 | C01 | H13 | 27.3° | 30.0° |
| C30 | C28 | C01 | H14 | 92.5° | 150.0° |
| C30 | C28 | C31 | H26 | 179.8° | 179.8° |
| C23 | C24 | C25 | H9 | 180.0° | 179.7° |
| C30 | N29 | C33 | H28 | 179.8° | 180.0° |
| H1 | C13 | C06 | H19 | 48.2° | 65.6° |
| H2 | C13 | C06 | H19 | 168.3° | 174.4° |
| H3 | C17 | C16 | H4 | 0.1° | 0.2° |
| H3 | C17 | C18 | H23 | 0.3° | 0.1° |
| H4 | C16 | C15 | H5 | 0.0° | 0.0° |
| H5 | C15 | C19 | H12 | 0.1° | 0.0° |
| H6 | C24 | C23 | H7 | 0.3° | 0.1° |
| H6 | C24 | C25 | H9 | 0.0° | 0.0° |
| H8 | C22 | C26 | H24 | 0.1° | 0.3° |
| H9 | C25 | C26 | H24 | 0.1° | 0.3° |
| H10 | C20 | C09 | H22 | 69.0° | 175.0° |
| H11 | C20 | C09 | H22 | 172.5° | 64.9° |
| H13 | C01 | C02 | H15 | 74.9° | 60.0° |
| H13 | C01 | C02 | H16 | 165.6° | 180.0° |
| H14 | C01 | C02 | H15 | 44.8° | NaN° |
| H14 | C01 | C02 | H16 | 74.7° | 60.0° |
| H15 | C02 | C03 | H17 | 165.9° | 180.0° |
| H15 | C02 | C03 | H18 | 45.8° | 60.0° |
| H16 | C02 | C03 | H17 | 74.6° | 60.0° |
| H16 | C02 | C03 | H18 | 165.2° | 180.0° |
| H17 | C03 | N04 | H35 | 47.4° | 120.0° |
| H18 | C03 | N04 | H35 | 167.6° | 120.0° |
| H20 | C08 | C09 | H22 | 66.9° | 64.9° |
| H21 | C08 | C09 | H22 | 171.2° | 175.0° |
| H22 | C09 | N10 | H36 | 160.2° | 145.0° |
| H26 | C31 | C32 | H27 | 0.0° | 0.1° |
| H27 | C32 | C33 | H28 | 0.2° | 0.1° |
| H29 | C34 | N35 | H37 | 95.5° | 120.0° |
| H30 | C34 | N35 | H37 | 144.2° | 120.0° |
| H31 | C39 | C40 | H32 | 0.1° | 0.0° |
| H32 | C40 | C41 | H33 | 0.2° | 0.0° |
