QH1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| N36 | C35 | doub | 1.32Å | 1.36Å | Aromatic |
| N36 | C37 | sing | 1.32Å | 1.36Å | Aromatic |
| C35 | N34 | sing | 1.32Å | 1.36Å | Aromatic |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C37 | C32 | doub | 1.40Å | 1.42Å | Aromatic |
| C03 | S04 | sing | 1.81Å | 1.84Å | |
| N34 | C33 | doub | 1.32Å | 1.36Å | Aromatic |
| C32 | C33 | sing | 1.40Å | 1.42Å | Aromatic |
| C32 | C14 | sing | 1.48Å | 1.49Å | |
| C13 | C14 | doub | 1.36Å | 1.40Å | Aromatic |
| C13 | N12 | sing | 1.36Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.48Å | Aromatic |
| O06 | S04 | doub | 1.42Å | 1.64Å | |
| S04 | O05 | doub | 1.42Å | 1.64Å | |
| S04 | N07 | sing | 1.66Å | 1.71Å | |
| F39 | C38 | sing | 1.35Å | 1.35Å | |
| C38 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| C38 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C40 | C41 | sing | 1.38Å | 1.39Å | Aromatic |
| N12 | C11 | sing | 1.40Å | 1.46Å | |
| N12 | C16 | sing | 1.38Å | 1.45Å | Aromatic |
| C11 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| C41 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.42Å | Aromatic |
| C09 | F10 | sing | 1.35Å | 1.36Å | |
| C08 | N07 | sing | 1.40Å | 1.43Å | |
| C15 | C16 | doub | 1.40Å | 1.44Å | Aromatic |
| C15 | N20 | sing | 1.33Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| N20 | C19 | doub | 1.32Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.53Å | 1.37Å | |
| C27 | N26 | sing | 1.47Å | 1.43Å | |
| C28 | C23 | sing | 1.53Å | 1.54Å | |
| O31 | C29 | doub | 1.21Å | 1.22Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.44Å | Aromatic |
| C19 | N21 | sing | 1.39Å | 1.48Å | |
| C23 | N21 | sing | 1.47Å | 1.55Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| N26 | C29 | sing | 1.35Å | 1.47Å | |
| N26 | C25 | sing | 1.47Å | 1.45Å | |
| C29 | C30 | sing | 1.51Å | 1.53Å | |
| N21 | C22 | sing | 1.47Å | 1.48Å | |
| C25 | C24 | sing | 1.53Å | 1.37Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H23 | sing | 1.09Å | 1.10Å | |
| C33 | H24 | sing | 1.08Å | 1.08Å | |
| C35 | H25 | sing | 1.08Å | 1.08Å | |
| C37 | H26 | sing | 1.08Å | 1.08Å | |
| C40 | H27 | sing | 1.08Å | 1.08Å | |
| C41 | H28 | sing | 1.08Å | 1.08Å | |
| N07 | H29 | sing | 0.97Å | 1.00Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | H31 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 116.1° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C01 | C02 | H5 | 107.8° | 109.5° |
| C01 | C02 | H6 | 107.8° | 109.5° |
| C35 | N36 | C37 | 116.9° | 121.0° |
| N36 | C35 | N34 | 123.5° | 122.1° |
| N36 | C35 | H25 | 118.2° | 119.0° |
| N36 | C37 | C32 | 126.0° | 118.9° |
| N36 | C37 | H26 | 117.0° | 120.5° |
| C35 | N34 | C33 | 116.8° | 120.9° |
| N34 | C35 | H25 | 118.3° | 118.9° |
| C02 | C03 | S04 | 117.2° | 109.5° |
| C03 | C02 | H5 | 107.8° | 109.5° |
| C03 | C02 | H6 | 107.8° | 109.4° |
| C02 | C03 | H7 | 107.5° | 109.5° |
| C02 | C03 | H8 | 107.5° | 109.4° |
| C37 | C32 | C33 | 110.8° | 118.2° |
| C37 | C32 | C14 | 123.7° | 120.9° |
| C32 | C37 | H26 | 117.0° | 120.6° |
| C03 | S04 | O06 | 105.9° | 110.5° |
| C03 | S04 | O05 | 106.9° | 110.6° |
| C03 | S04 | N07 | 117.9° | 104.5° |
| S04 | C03 | H7 | 107.5° | 109.5° |
| S04 | C03 | H8 | 107.5° | 109.4° |
| N34 | C33 | C32 | 126.0° | 119.0° |
| N34 | C33 | H24 | 117.0° | 120.5° |
| C33 | C32 | C14 | 125.5° | 121.0° |
| C32 | C33 | H24 | 117.0° | 120.5° |
| C32 | C14 | C13 | 125.9° | 126.5° |
| C32 | C14 | C15 | 128.8° | 126.6° |
| C14 | C13 | N12 | 113.2° | 109.7° |
| C13 | C14 | C15 | 105.3° | 106.8° |
| C14 | C13 | H1 | 123.4° | 125.2° |
| C13 | N12 | C11 | 124.0° | 125.1° |
| C13 | N12 | C16 | 105.3° | 110.0° |
| N12 | C13 | H1 | 123.4° | 125.1° |
| C14 | C15 | C16 | 107.3° | 105.9° |
| C14 | C15 | N20 | 129.8° | 133.5° |
| O06 | S04 | O05 | 102.6° | 121.0° |
| O06 | S04 | N07 | 114.0° | 104.3° |
| O05 | S04 | N07 | 108.4° | 104.3° |
| S04 | N07 | C08 | 130.6° | 120.0° |
| S04 | N07 | H29 | 103.9° | 120.0° |
| F39 | C38 | C40 | 116.7° | 120.0° |
| F39 | C38 | C11 | 118.1° | 120.0° |
| C40 | C38 | C11 | 125.2° | 120.0° |
| C38 | C40 | C41 | 118.9° | 120.1° |
| C38 | C40 | H27 | 120.6° | 119.9° |
| C38 | C11 | N12 | 122.1° | 120.0° |
| C38 | C11 | C09 | 111.3° | 119.9° |
| C40 | C41 | C08 | 122.0° | 120.1° |
| C41 | C40 | H27 | 120.6° | 119.9° |
| C40 | C41 | H28 | 119.0° | 120.0° |
| C11 | N12 | C16 | 130.7° | 125.0° |
| N12 | C11 | C09 | 126.6° | 120.1° |
| N12 | C16 | C15 | 109.0° | 107.6° |
| N12 | C16 | C17 | 134.7° | 133.4° |
| C11 | C09 | C08 | 128.2° | 119.9° |
| C11 | C09 | F10 | 115.9° | 120.1° |
| C41 | C08 | C09 | 114.5° | 119.9° |
| C41 | C08 | N07 | 120.6° | 120.0° |
| C08 | C41 | H28 | 119.0° | 119.9° |
| C08 | C09 | F10 | 115.9° | 120.1° |
| C09 | C08 | N07 | 124.9° | 120.0° |
| C08 | N07 | H29 | 104.0° | 120.0° |
| C16 | C15 | N20 | 122.9° | 120.6° |
| C15 | C16 | C17 | 116.4° | 119.1° |
| C15 | N20 | C19 | 121.0° | 121.3° |
| C16 | C17 | C18 | 120.3° | 118.4° |
| C16 | C17 | H9 | 119.9° | 120.8° |
| N20 | C19 | C18 | 117.6° | 121.0° |
| N20 | C19 | N21 | 119.5° | 119.5° |
| C28 | C27 | N26 | 124.4° | 108.8° |
| C27 | C28 | C23 | 127.1° | 109.2° |
| C28 | C27 | H17 | 105.7° | 109.5° |
| C28 | C27 | H18 | 105.6° | 109.6° |
| C27 | C28 | H19 | 104.9° | 109.5° |
| C27 | C28 | H20 | 104.9° | 109.5° |
| C27 | N26 | C29 | 124.2° | 120.6° |
| C27 | N26 | C25 | 111.6° | 118.7° |
| N26 | C27 | H17 | 105.6° | 109.6° |
| N26 | C27 | H18 | 105.6° | 109.6° |
| C28 | C23 | N21 | 117.8° | 109.5° |
| C28 | C23 | C24 | 103.1° | 109.6° |
| C28 | C23 | H14 | 105.6° | 109.5° |
| C23 | C28 | H19 | 104.9° | 109.5° |
| C23 | C28 | H20 | 104.9° | 109.5° |
| O31 | C29 | N26 | 119.4° | 120.1° |
| O31 | C29 | C30 | 116.5° | 120.0° |
| C17 | C18 | C19 | 121.8° | 119.6° |
| C18 | C17 | H9 | 119.8° | 120.8° |
| C17 | C18 | H10 | 119.1° | 120.2° |
| C18 | C19 | N21 | 122.9° | 119.4° |
| C19 | C18 | H10 | 119.1° | 120.2° |
| C19 | N21 | C23 | 129.5° | 120.1° |
| C19 | N21 | C22 | 118.6° | 120.0° |
| N21 | C23 | C24 | 118.1° | 109.4° |
| C23 | N21 | C22 | 111.8° | 120.0° |
| N21 | C23 | H14 | 105.5° | 109.4° |
| C23 | C24 | C25 | 127.0° | 109.3° |
| C24 | C23 | H14 | 105.6° | 109.5° |
| C23 | C24 | H15 | 104.9° | 109.5° |
| C23 | C24 | H30 | 104.9° | 109.4° |
| C29 | N26 | C25 | 124.2° | 120.7° |
| N26 | C29 | C30 | 124.1° | 120.0° |
| N26 | C25 | C24 | 124.2° | 108.8° |
| N26 | C25 | H16 | 105.6° | 109.6° |
| N26 | C25 | H31 | 105.7° | 109.7° |
| C29 | C30 | H21 | 109.5° | 109.5° |
| C29 | C30 | H22 | 109.5° | 109.5° |
| C29 | C30 | H23 | 109.5° | 109.5° |
| N21 | C22 | H11 | 109.5° | 109.4° |
| N21 | C22 | H12 | 109.5° | 109.5° |
| N21 | C22 | H13 | 109.5° | 109.5° |
| C25 | C24 | H15 | 104.9° | 109.6° |
| C24 | C25 | H16 | 105.7° | 109.6° |
| C25 | C24 | H30 | 104.9° | 109.6° |
| C24 | C25 | H31 | 105.7° | 109.6° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H5 | C02 | H6 | 109.5° | 109.5° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H11 | C22 | H13 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H15 | C24 | H30 | 109.5° | 109.5° |
| H16 | C25 | H31 | 109.5° | 109.6° |
| H17 | C27 | H18 | 109.5° | 109.7° |
| H19 | C28 | H20 | 109.5° | 109.6° |
| H21 | C30 | H22 | 109.5° | 109.4° |
| H21 | C30 | H23 | 109.5° | 109.5° |
| H22 | C30 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H5 | 121.0° | 120.1° |
| C01 | C02 | C03 | H6 | 121.0° | 120.0° |
| C01 | C02 | C03 | S04 | 106.1° | 180.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 120.1° |
| C02 | C01 | H3 | H4 | 120.0° | 120.1° |
| C01 | C02 | H5 | H6 | 116.9° | 120.0° |
| C01 | C02 | C03 | H7 | 15.0° | 60.0° |
| C01 | C02 | C03 | H8 | 132.8° | 60.1° |
| N36 | C35 | N34 | H25 | 180.0° | 179.4° |
| C35 | N36 | C37 | C32 | 0.1° | 0.6° |
| N36 | C35 | N34 | C33 | 0.0° | 0.6° |
| C35 | N36 | C37 | H26 | 179.9° | 179.4° |
| C37 | N36 | C35 | N34 | 0.1° | 0.9° |
| N36 | C37 | C32 | H26 | 180.0° | 180.0° |
| N36 | C37 | C32 | C33 | 0.3° | 0.0° |
| N36 | C37 | C32 | C14 | 179.9° | 179.8° |
| C37 | N36 | C35 | H25 | 179.9° | 179.7° |
| C35 | N34 | C33 | C32 | 0.2° | 0.0° |
| C35 | N34 | C33 | H24 | 179.8° | 180.0° |
| C02 | C03 | S04 | H7 | 121.1° | 120.1° |
| C02 | C03 | S04 | H8 | 121.1° | 119.9° |
| C02 | C03 | S04 | O06 | 23.6° | 68.4° |
| C02 | C03 | S04 | O05 | 132.4° | 68.3° |
| C02 | C03 | S04 | N07 | 105.4° | 180.0° |
| C03 | C02 | C01 | H2 | 180.0° | 180.0° |
| C03 | C02 | C01 | H3 | 60.0° | 60.0° |
| C03 | C02 | C01 | H4 | 60.0° | 60.0° |
| C03 | C02 | H5 | H6 | 117.0° | 120.0° |
| C02 | C03 | H7 | H8 | 116.5° | 120.0° |
| C37 | C32 | C33 | N34 | 0.3° | 0.3° |
| C37 | C32 | C33 | C14 | 179.6° | 179.8° |
| C37 | C32 | C14 | C13 | 26.2° | 129.8° |
| C37 | C32 | C14 | C15 | 153.9° | 50.2° |
| C37 | C32 | C33 | H24 | 179.7° | 179.8° |
| C03 | S04 | O06 | O05 | 111.9° | 131.5° |
| C03 | S04 | O06 | N07 | 131.2° | 111.7° |
| C03 | S04 | O05 | N07 | 128.0° | 111.8° |
| C03 | S04 | N07 | C08 | 72.8° | 58.8° |
| S04 | C03 | C02 | H5 | 132.9° | 59.9° |
| S04 | C03 | C02 | H6 | 14.9° | 60.0° |
| S04 | C03 | H7 | H8 | 116.5° | 120.0° |
| C03 | S04 | N07 | H29 | 49.9° | 121.1° |
| N34 | C33 | C32 | H24 | 180.0° | 180.0° |
| N34 | C33 | C32 | C14 | 180.0° | 179.9° |
| C33 | N34 | C35 | H25 | 180.0° | 180.0° |
| C33 | C32 | C14 | C13 | 153.4° | 50.0° |
| C33 | C32 | C14 | C15 | 26.5° | 130.0° |
| C33 | C32 | C37 | H26 | 179.7° | 180.0° |
| C32 | C14 | C13 | C15 | 179.9° | 180.0° |
| C32 | C14 | C13 | N12 | 179.5° | 180.0° |
| C32 | C14 | C15 | C16 | 179.8° | 180.0° |
| C32 | C14 | C15 | N20 | 0.2° | 0.0° |
| C32 | C14 | C13 | H1 | 0.5° | 0.3° |
| C14 | C32 | C33 | H24 | 0.0° | 0.0° |
| C14 | C32 | C37 | H26 | 0.1° | 0.2° |
| C14 | C13 | N12 | H1 | 180.0° | 179.7° |
| C14 | C13 | N12 | C11 | 179.8° | 179.9° |
| C14 | C13 | N12 | C16 | 0.6° | 0.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | N20 | 179.9° | 180.0° |
| N12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | N12 | C11 | C38 | 52.4° | 90.3° |
| C13 | N12 | C11 | C16 | 179.0° | 179.9° |
| C13 | N12 | C11 | C09 | 125.3° | 89.9° |
| C13 | N12 | C16 | C15 | 0.5° | 0.1° |
| C13 | N12 | C16 | C17 | 179.8° | 180.0° |
| C14 | C15 | C16 | N12 | 0.2° | 0.1° |
| C14 | C15 | C16 | N20 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 180.0° | 180.0° |
| C14 | C15 | N20 | C19 | 180.0° | 179.9° |
| C15 | C14 | C13 | H1 | 179.6° | 179.7° |
| O06 | S04 | O05 | N07 | 120.8° | 116.7° |
| O06 | S04 | N07 | C08 | 52.3° | 174.9° |
| O06 | S04 | C03 | H7 | 144.7° | 51.6° |
| O06 | S04 | C03 | H8 | 97.5° | 171.7° |
| O06 | S04 | N07 | H29 | 175.0° | 5.1° |
| O05 | S04 | N07 | C08 | 165.8° | 57.3° |
| O05 | S04 | C03 | H7 | 106.4° | 171.6° |
| O05 | S04 | C03 | H8 | 11.3° | 51.6° |
| O05 | S04 | N07 | H29 | 71.5° | 122.8° |
| S04 | N07 | C08 | C41 | 46.4° | 35.7° |
| S04 | N07 | C08 | C09 | 133.2° | 144.4° |
| S04 | N07 | C08 | H29 | 122.7° | 180.0° |
| N07 | S04 | C03 | H7 | 15.8° | 60.0° |
| N07 | S04 | C03 | H8 | 133.5° | 60.0° |
| F39 | C38 | C40 | C11 | 179.7° | 179.9° |
| F39 | C38 | C40 | C41 | 179.8° | 180.0° |
| F39 | C38 | C11 | N12 | 1.3° | 0.2° |
| F39 | C38 | C11 | C09 | 179.3° | 180.0° |
| F39 | C38 | C40 | H27 | 0.2° | 0.1° |
| C38 | C40 | C41 | H27 | 180.0° | 179.9° |
| C40 | C38 | C11 | N12 | 179.0° | 179.7° |
| C40 | C38 | C11 | C09 | 1.0° | 0.1° |
| C38 | C40 | C41 | C08 | 0.3° | 0.0° |
| C38 | C40 | C41 | H28 | 179.7° | 180.0° |
| C11 | C38 | C40 | C41 | 0.2° | 0.1° |
| C38 | C11 | N12 | C09 | 177.7° | 179.8° |
| C38 | C11 | N12 | C16 | 128.5° | 89.9° |
| C38 | C11 | C09 | C08 | 1.6° | 0.0° |
| C38 | C11 | C09 | F10 | 179.9° | 179.9° |
| C11 | C38 | C40 | H27 | 179.8° | 180.0° |
| C40 | C41 | C08 | H28 | 180.0° | 180.0° |
| C40 | C41 | C08 | C09 | 0.1° | 0.0° |
| C40 | C41 | C08 | N07 | 179.8° | 180.0° |
| N12 | C11 | C09 | C08 | 179.5° | 179.8° |
| N12 | C11 | C09 | F10 | 1.9° | 0.3° |
| C11 | N12 | C16 | C15 | 179.7° | 179.9° |
| C11 | N12 | C16 | C17 | 0.6° | 0.1° |
| C11 | N12 | C13 | H1 | 0.2° | 0.4° |
| C16 | N12 | C11 | C09 | 53.7° | 89.9° |
| N12 | C16 | C15 | C17 | 179.8° | 179.9° |
| N12 | C16 | C15 | N20 | 179.8° | 180.0° |
| N12 | C16 | C17 | C18 | 179.8° | 179.9° |
| C16 | N12 | C13 | H1 | 179.4° | 179.7° |
| N12 | C16 | C17 | H9 | 0.2° | 0.1° |
| C11 | C09 | C08 | C41 | 1.2° | 0.0° |
| C11 | C09 | C08 | F10 | 178.6° | 180.0° |
| C11 | C09 | C08 | N07 | 179.2° | 180.0° |
| C41 | C08 | C09 | N07 | 179.6° | 179.9° |
| C41 | C08 | C09 | F10 | 179.8° | 180.0° |
| C08 | C41 | C40 | H27 | 179.7° | 180.0° |
| C41 | C08 | N07 | H29 | 169.1° | 144.4° |
| C09 | C08 | C41 | H28 | 179.8° | 180.0° |
| C09 | C08 | N07 | H29 | 10.5° | 35.6° |
| F10 | C09 | C08 | N07 | 0.6° | 0.1° |
| N07 | C08 | C41 | H28 | 0.2° | 0.0° |
| C16 | C15 | N20 | C19 | 0.0° | 0.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| N20 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | N20 | C19 | C18 | 0.0° | 0.1° |
| C15 | N20 | C19 | N21 | 180.0° | 180.0° |
| C16 | C17 | C18 | H9 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H10 | 179.9° | 180.0° |
| N20 | C19 | C18 | C17 | 0.0° | 0.1° |
| N20 | C19 | C18 | N21 | 180.0° | 179.9° |
| N20 | C19 | N21 | C23 | 43.5° | 168.5° |
| N20 | C19 | N21 | C22 | 136.4° | 11.5° |
| N20 | C19 | C18 | H10 | 179.9° | 179.9° |
| C28 | C27 | N26 | H17 | 122.0° | 119.7° |
| C28 | C27 | N26 | H18 | 122.0° | 119.8° |
| C27 | C28 | C23 | H19 | 122.3° | 120.0° |
| C27 | C28 | C23 | H20 | 122.3° | 119.9° |
| C27 | C28 | C23 | N21 | 146.3° | 178.6° |
| C27 | C28 | C23 | C24 | 14.3° | 61.4° |
| C28 | C27 | N26 | C29 | 168.8° | 126.4° |
| C28 | C27 | N26 | C25 | 11.3° | 53.6° |
| C27 | C28 | C23 | H14 | 96.3° | 58.7° |
| C28 | C27 | H17 | H18 | 113.3° | 120.4° |
| C27 | C28 | H19 | H20 | 112.1° | 120.1° |
| N26 | C27 | C28 | C23 | 15.8° | 54.7° |
| C27 | N26 | C29 | O31 | 0.0° | 0.0° |
| C27 | N26 | C29 | C25 | 180.0° | 180.0° |
| C27 | N26 | C29 | C30 | 179.9° | 180.0° |
| C27 | N26 | C25 | C24 | 10.0° | 53.6° |
| C27 | N26 | C25 | H16 | 131.9° | 66.2° |
| N26 | C27 | H17 | H18 | 113.3° | 120.4° |
| N26 | C27 | C28 | H19 | 138.1° | 65.3° |
| N26 | C27 | C28 | H20 | 106.6° | 174.6° |
| C27 | N26 | C25 | H31 | 112.0° | 173.5° |
| C28 | C23 | N21 | C19 | 78.5° | 114.2° |
| C28 | C23 | N21 | C24 | 124.8° | 120.1° |
| C28 | C23 | N21 | H14 | 117.5° | 120.0° |
| C28 | C23 | C24 | H14 | 110.6° | 120.1° |
| C28 | C23 | N21 | C22 | 101.4° | 65.8° |
| C28 | C23 | C24 | C25 | 12.9° | 61.4° |
| C28 | C23 | C24 | H15 | 135.2° | 178.6° |
| C23 | C28 | C27 | H17 | 137.8° | 174.4° |
| C23 | C28 | C27 | H18 | 106.3° | 65.2° |
| C23 | C28 | H19 | H20 | 112.1° | 120.1° |
| C28 | C23 | C24 | H30 | 109.4° | 58.6° |
| O31 | C29 | N26 | C30 | 179.9° | 179.9° |
| O31 | C29 | N26 | C25 | 180.0° | 180.0° |
| O31 | C29 | C30 | H21 | 0.0° | 120.0° |
| O31 | C29 | C30 | H22 | 120.0° | 0.1° |
| O31 | C29 | C30 | H23 | 120.0° | 120.0° |
| C17 | C18 | C19 | H10 | 180.0° | 180.0° |
| C17 | C18 | C19 | N21 | 180.0° | 180.0° |
| C18 | C19 | N21 | C23 | 136.5° | 11.6° |
| C18 | C19 | N21 | C22 | 43.6° | 168.4° |
| C19 | C18 | C17 | H9 | 179.9° | 180.0° |
| C19 | N21 | C23 | C22 | 179.9° | 180.0° |
| C19 | N21 | C23 | C24 | 156.7° | 125.7° |
| N21 | C19 | C18 | H10 | 0.1° | 0.0° |
| C19 | N21 | C22 | H11 | 180.0° | 90.0° |
| C19 | N21 | C22 | H12 | 60.0° | 150.0° |
| C19 | N21 | C22 | H13 | 60.0° | 30.0° |
| C19 | N21 | C23 | H14 | 39.0° | 5.8° |
| N21 | C23 | C24 | H14 | 117.6° | 119.9° |
| N21 | C23 | C24 | C25 | 144.7° | 178.6° |
| C23 | N21 | C22 | H11 | 0.0° | 90.0° |
| C23 | N21 | C22 | H12 | 120.0° | 30.0° |
| C23 | N21 | C22 | H13 | 120.0° | 150.0° |
| N21 | C23 | C24 | H15 | 93.0° | 58.6° |
| N21 | C23 | C28 | H19 | 91.4° | 61.4° |
| N21 | C23 | C28 | H20 | 23.9° | 58.7° |
| N21 | C23 | C24 | H30 | 22.4° | 61.4° |
| C23 | C24 | C25 | N26 | 12.9° | 54.6° |
| C24 | C23 | N21 | C22 | 23.4° | 54.3° |
| C23 | C24 | C25 | H15 | 122.3° | 120.0° |
| C23 | C24 | C25 | H30 | 122.3° | 119.9° |
| C23 | C24 | H15 | H30 | 112.2° | 120.0° |
| C23 | C24 | C25 | H16 | 134.9° | 65.2° |
| C24 | C23 | C28 | H19 | 136.6° | 58.6° |
| C24 | C23 | C28 | H20 | 108.1° | 178.7° |
| C23 | C24 | C25 | H31 | 109.0° | 174.5° |
| C29 | N26 | C25 | C24 | 170.1° | 126.4° |
| C29 | N26 | C25 | H16 | 48.1° | 113.8° |
| C29 | N26 | C27 | H17 | 46.7° | 6.6° |
| C29 | N26 | C27 | H18 | 69.2° | 113.8° |
| N26 | C29 | C30 | H21 | 179.9° | 60.0° |
| N26 | C29 | C30 | H22 | 60.1° | 180.0° |
| N26 | C29 | C30 | H23 | 59.9° | 60.1° |
| C29 | N26 | C25 | H31 | 68.0° | 6.5° |
| C25 | N26 | C29 | C30 | 0.1° | 0.0° |
| N26 | C25 | C24 | H16 | 122.0° | 119.8° |
| N26 | C25 | C24 | H31 | 122.0° | 119.9° |
| N26 | C25 | C24 | H15 | 135.3° | 174.6° |
| N26 | C25 | H16 | H31 | 113.4° | 120.4° |
| C25 | N26 | C27 | H17 | 133.3° | 173.4° |
| C25 | N26 | C27 | H18 | 110.8° | 66.2° |
| N26 | C25 | C24 | H30 | 109.4° | 65.3° |
| C29 | C30 | H21 | H22 | 120.0° | 120.1° |
| C29 | C30 | H21 | H23 | 120.0° | 120.1° |
| C29 | C30 | H22 | H23 | 120.0° | 120.0° |
| N21 | C22 | H11 | H12 | 120.0° | 120.0° |
| N21 | C22 | H11 | H13 | 120.0° | 120.0° |
| N21 | C22 | H12 | H13 | 120.0° | 120.0° |
| C22 | N21 | C23 | H14 | 141.1° | 174.3° |
| C25 | C24 | C23 | H14 | 97.6° | 58.7° |
| C25 | C24 | H15 | H30 | 112.1° | 120.2° |
| C24 | C25 | H16 | H31 | 113.4° | 120.3° |
| H2 | C01 | H3 | H4 | 120.0° | 119.9° |
| H2 | C01 | C02 | H5 | 59.0° | 60.0° |
| H2 | C01 | C02 | H6 | 59.0° | 60.0° |
| H3 | C01 | C02 | H5 | 61.0° | 60.0° |
| H3 | C01 | C02 | H6 | 179.0° | 180.0° |
| H4 | C01 | C02 | H5 | 179.0° | NaN° |
| H4 | C01 | C02 | H6 | 61.0° | 60.0° |
| H5 | C02 | C03 | H7 | 106.0° | 180.0° |
| H5 | C02 | C03 | H8 | 11.8° | 60.0° |
| H6 | C02 | C03 | H7 | 136.0° | 60.0° |
| H6 | C02 | C03 | H8 | 106.3° | 179.9° |
| H9 | C17 | C18 | H10 | 0.1° | 0.0° |
| H11 | C22 | H12 | H13 | 120.0° | 120.0° |
| H14 | C23 | C24 | H15 | 24.7° | 61.3° |
| H14 | C23 | C28 | H19 | 26.0° | 178.6° |
| H14 | C23 | C28 | H20 | 141.3° | 61.2° |
| H14 | C23 | C24 | H30 | 140.0° | 178.7° |
| H15 | C24 | C25 | H16 | 102.8° | 54.8° |
| H15 | C24 | C25 | H31 | 13.3° | 65.5° |
| H16 | C25 | C24 | H30 | 12.6° | 174.9° |
| H17 | C27 | C28 | H19 | 99.9° | 54.5° |
| H17 | C27 | C28 | H20 | 15.5° | 65.7° |
| H18 | C27 | C28 | H19 | 16.1° | 174.9° |
| H18 | C27 | C28 | H20 | 131.4° | 54.7° |
| H21 | C30 | H22 | H23 | 120.0° | 119.9° |
| H27 | C40 | C41 | H28 | 0.3° | 0.0° |
| H30 | C24 | C25 | H31 | 128.6° | 54.6° |
