QE4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C36 | C35 | doub | 1.39Å | 1.42Å | Aromatic |
| C36 | C37 | sing | 1.36Å | 1.42Å | Aromatic |
| C35 | C34 | sing | 1.36Å | 1.43Å | Aromatic |
| C04 | C02 | sing | 1.53Å | 1.58Å | |
| C37 | C38 | doub | 1.40Å | 1.44Å | Aromatic |
| C34 | C33 | doub | 1.41Å | 1.44Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C28 | C29 | doub | 1.38Å | 1.42Å | Aromatic |
| C28 | N27 | sing | 1.32Å | 1.35Å | Aromatic |
| C02 | O05 | sing | 1.45Å | 1.48Å | |
| C02 | C03 | sing | 1.53Å | 1.55Å | |
| C29 | C30 | sing | 1.39Å | 1.43Å | Aromatic |
| C38 | C33 | sing | 1.42Å | 1.38Å | Aromatic |
| C38 | C39 | sing | 1.41Å | 1.44Å | Aromatic |
| C33 | C32 | sing | 1.41Å | 1.44Å | Aromatic |
| O05 | C06 | sing | 1.35Å | 1.43Å | |
| N27 | C26 | doub | 1.32Å | 1.35Å | Aromatic |
| C39 | C40 | doub | 1.36Å | 1.43Å | Aromatic |
| C30 | C25 | doub | 1.39Å | 1.42Å | Aromatic |
| C32 | C31 | sing | 1.51Å | 1.52Å | |
| C32 | C41 | doub | 1.36Å | 1.42Å | Aromatic |
| C31 | C09 | sing | 1.53Å | 1.63Å | |
| C06 | N08 | sing | 1.35Å | 1.47Å | |
| C06 | O07 | doub | 1.22Å | 1.26Å | |
| N08 | C09 | sing | 1.47Å | 1.51Å | |
| C26 | C25 | sing | 1.38Å | 1.43Å | Aromatic |
| C09 | C10 | sing | 1.53Å | 1.61Å | |
| C25 | C24 | sing | 1.51Å | 1.54Å | |
| C40 | C41 | sing | 1.39Å | 1.44Å | Aromatic |
| C24 | C23 | sing | 1.53Å | 1.54Å | |
| C10 | S11 | sing | 1.81Å | 1.81Å | |
| N22 | C23 | sing | 1.47Å | 1.51Å | |
| N22 | C20 | sing | 1.35Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.57Å | |
| C12 | C20 | sing | 1.51Å | 1.56Å | |
| C12 | S11 | sing | 1.81Å | 1.89Å | |
| C19 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.44Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.57Å | |
| C20 | O21 | doub | 1.21Å | 1.27Å | |
| C18 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C26 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | H26 | sing | 1.08Å | 1.08Å | |
| C29 | H27 | sing | 1.08Å | 1.08Å | |
| C30 | H28 | sing | 1.08Å | 1.08Å | |
| C31 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| C34 | H31 | sing | 1.08Å | 1.08Å | |
| C35 | H32 | sing | 1.08Å | 1.08Å | |
| C36 | H33 | sing | 1.08Å | 1.08Å | |
| C37 | H34 | sing | 1.08Å | 1.08Å | |
| C39 | H35 | sing | 1.08Å | 1.08Å | |
| C40 | H36 | sing | 1.08Å | 1.08Å | |
| C41 | H37 | sing | 1.08Å | 1.08Å | |
| N08 | H38 | sing | 0.97Å | 1.00Å | |
| N22 | H39 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C35 | C36 | C37 | 121.0° | 121.0° |
| C36 | C35 | C34 | 120.0° | 121.0° |
| C36 | C35 | H32 | 120.0° | 119.5° |
| C35 | C36 | H33 | 119.5° | 119.5° |
| C36 | C37 | C38 | 118.0° | 119.7° |
| C37 | C36 | H33 | 119.5° | 119.5° |
| C36 | C37 | H34 | 121.0° | 120.2° |
| C35 | C34 | C33 | 118.5° | 119.6° |
| C35 | C34 | H31 | 120.7° | 120.1° |
| C34 | C35 | H32 | 120.0° | 119.5° |
| C04 | C02 | C01 | 108.1° | 109.5° |
| C04 | C02 | O05 | 107.0° | 109.5° |
| C04 | C02 | C03 | 106.7° | 109.5° |
| C02 | C04 | H7 | 109.5° | 109.4° |
| C02 | C04 | H8 | 109.5° | 109.5° |
| C02 | C04 | H9 | 109.5° | 109.5° |
| C37 | C38 | C33 | 121.4° | 119.3° |
| C37 | C38 | C39 | 116.9° | 121.3° |
| C38 | C37 | H34 | 121.0° | 120.1° |
| C34 | C33 | C38 | 121.0° | 119.4° |
| C34 | C33 | C32 | 116.6° | 121.2° |
| C33 | C34 | H31 | 120.7° | 120.2° |
| C01 | C02 | O05 | 110.5° | 109.4° |
| C01 | C02 | C03 | 112.0° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C29 | C28 | N27 | 119.9° | 120.7° |
| C28 | C29 | C30 | 119.2° | 119.2° |
| C29 | C28 | H26 | 120.1° | 119.7° |
| C28 | C29 | H27 | 120.4° | 120.4° |
| C28 | N27 | C26 | 122.2° | 121.7° |
| N27 | C28 | H26 | 120.1° | 119.6° |
| O05 | C02 | C03 | 112.3° | 109.5° |
| C02 | O05 | C06 | 123.4° | 117.0° |
| C02 | C03 | H4 | 109.5° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.5° |
| C02 | C03 | H6 | 109.4° | 109.4° |
| C29 | C30 | C25 | 119.9° | 118.4° |
| C30 | C29 | H27 | 120.4° | 120.4° |
| C29 | C30 | H28 | 120.0° | 120.8° |
| C33 | C38 | C39 | 121.7° | 119.3° |
| C38 | C33 | C32 | 122.4° | 119.4° |
| C38 | C39 | C40 | 117.7° | 119.7° |
| C38 | C39 | H35 | 121.2° | 120.1° |
| C33 | C32 | C31 | 123.7° | 120.2° |
| C33 | C32 | C41 | 116.5° | 119.6° |
| O05 | C06 | N08 | 120.9° | 120.0° |
| O05 | C06 | O07 | 118.9° | 120.0° |
| N27 | C26 | C25 | 121.8° | 120.8° |
| N27 | C26 | H25 | 119.1° | 119.6° |
| C39 | C40 | C41 | 120.0° | 121.0° |
| C40 | C39 | H35 | 121.2° | 120.2° |
| C39 | C40 | H36 | 120.0° | 119.5° |
| C30 | C25 | C26 | 117.0° | 119.1° |
| C30 | C25 | C24 | 121.3° | 120.4° |
| C25 | C30 | H28 | 120.0° | 120.8° |
| C31 | C32 | C41 | 119.7° | 120.2° |
| C32 | C31 | C09 | 113.0° | 109.5° |
| C32 | C31 | H29 | 108.6° | 109.5° |
| C32 | C31 | H30 | 108.6° | 109.5° |
| C32 | C41 | C40 | 121.7° | 121.0° |
| C32 | C41 | H37 | 119.2° | 119.5° |
| C31 | C09 | N08 | 114.2° | 109.5° |
| C31 | C09 | C10 | 110.1° | 109.5° |
| C31 | C09 | H10 | 106.2° | 109.5° |
| C09 | C31 | H29 | 108.6° | 109.5° |
| C09 | C31 | H30 | 108.6° | 109.4° |
| N08 | C06 | O07 | 120.2° | 120.0° |
| C06 | N08 | C09 | 121.4° | 120.0° |
| C06 | N08 | H38 | 119.3° | 120.0° |
| N08 | C09 | C10 | 111.9° | 109.5° |
| N08 | C09 | H10 | 107.5° | 109.5° |
| C09 | N08 | H38 | 119.3° | 120.0° |
| C26 | C25 | C24 | 121.7° | 120.4° |
| C25 | C26 | H25 | 119.1° | 119.6° |
| C09 | C10 | S11 | 108.9° | 109.5° |
| C10 | C09 | H10 | 106.4° | 109.4° |
| C09 | C10 | H11 | 109.6° | 109.5° |
| C09 | C10 | H12 | 109.6° | 109.5° |
| C25 | C24 | C23 | 114.9° | 109.4° |
| C25 | C24 | H23 | 108.1° | 109.4° |
| C25 | C24 | H24 | 108.1° | 109.5° |
| C41 | C40 | H36 | 120.0° | 119.5° |
| C40 | C41 | H37 | 119.1° | 119.5° |
| C24 | C23 | N22 | 116.2° | 109.5° |
| C24 | C23 | H21 | 107.8° | 109.5° |
| C24 | C23 | H22 | 107.7° | 109.5° |
| C23 | C24 | H23 | 108.1° | 109.5° |
| C23 | C24 | H24 | 108.1° | 109.5° |
| C10 | S11 | C12 | 110.2° | 103.0° |
| S11 | C10 | H11 | 109.6° | 109.5° |
| S11 | C10 | H12 | 109.6° | 109.5° |
| C23 | N22 | C20 | 120.6° | 120.0° |
| N22 | C23 | H21 | 107.8° | 109.5° |
| N22 | C23 | H22 | 107.8° | 109.5° |
| C23 | N22 | H39 | 119.7° | 120.0° |
| N22 | C20 | C12 | 126.2° | 120.0° |
| N22 | C20 | O21 | 116.5° | 120.0° |
| C20 | N22 | H39 | 119.7° | 120.0° |
| C13 | C12 | C20 | 117.2° | 109.5° |
| C13 | C12 | S11 | 107.8° | 109.5° |
| C12 | C13 | C14 | 119.1° | 109.5° |
| C13 | C12 | H13 | 109.0° | 109.5° |
| C12 | C13 | H14 | 107.0° | 109.6° |
| C12 | C13 | H15 | 107.0° | 109.4° |
| C20 | C12 | S11 | 107.3° | 109.4° |
| C12 | C20 | O21 | 117.2° | 120.0° |
| C20 | C12 | H13 | 109.2° | 109.4° |
| S11 | C12 | H13 | 105.7° | 109.5° |
| C18 | C19 | C14 | 121.9° | 120.0° |
| C19 | C18 | C17 | 119.0° | 120.0° |
| C19 | C18 | H19 | 120.5° | 120.0° |
| C18 | C19 | H20 | 119.0° | 120.0° |
| C19 | C14 | C13 | 120.4° | 120.0° |
| C19 | C14 | C15 | 118.3° | 120.0° |
| C14 | C19 | H20 | 119.0° | 120.0° |
| C13 | C14 | C15 | 121.4° | 120.0° |
| C14 | C13 | H14 | 107.0° | 109.4° |
| C14 | C13 | H15 | 107.0° | 109.4° |
| C18 | C17 | C16 | 119.9° | 120.0° |
| C18 | C17 | H18 | 120.0° | 120.0° |
| C17 | C18 | H19 | 120.5° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C14 | C15 | H16 | 120.0° | 120.0° |
| C17 | C16 | C15 | 120.8° | 120.0° |
| C17 | C16 | H17 | 119.6° | 120.0° |
| C16 | C17 | H18 | 120.1° | 120.0° |
| C16 | C15 | H16 | 120.0° | 120.0° |
| C15 | C16 | H17 | 119.6° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H4 | C03 | H6 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H7 | C04 | H9 | 109.4° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H21 | C23 | H22 | 109.5° | 109.5° |
| H23 | C24 | H24 | 109.5° | 109.5° |
| H29 | C31 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C35 | C36 | C37 | H33 | 180.0° | 180.0° |
| C36 | C35 | C34 | H32 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 0.1° | 0.0° |
| C36 | C35 | C34 | C33 | 0.2° | 0.1° |
| C36 | C35 | C34 | H31 | 179.9° | 180.0° |
| C35 | C36 | C37 | H34 | 179.8° | 180.0° |
| C37 | C36 | C35 | C34 | 0.1° | 0.0° |
| C36 | C37 | C38 | H34 | 180.0° | 180.0° |
| C36 | C37 | C38 | C33 | 0.3° | 0.0° |
| C36 | C37 | C38 | C39 | 179.8° | 180.0° |
| C37 | C36 | C35 | H32 | 180.0° | 179.9° |
| C35 | C34 | C33 | H31 | 180.0° | 179.9° |
| C35 | C34 | C33 | C38 | 0.1° | 0.1° |
| C35 | C34 | C33 | C32 | 179.7° | 180.0° |
| C34 | C35 | C36 | H33 | 179.9° | 180.0° |
| C04 | C02 | C01 | O05 | 116.7° | 120.0° |
| C04 | C02 | C01 | C03 | 117.2° | 120.0° |
| C04 | C02 | O05 | C03 | 116.7° | 120.0° |
| C04 | C02 | O05 | C06 | 175.8° | 177.0° |
| C04 | C02 | C01 | H1 | 180.0° | 63.5° |
| C04 | C02 | C01 | H2 | 60.0° | 56.5° |
| C04 | C02 | C01 | H3 | 60.0° | 176.5° |
| C04 | C02 | C03 | H4 | 180.0° | 60.0° |
| C04 | C02 | C03 | H5 | 60.0° | 60.0° |
| C04 | C02 | C03 | H6 | 60.0° | 180.0° |
| C02 | C04 | H7 | H8 | 120.0° | 120.0° |
| C02 | C04 | H7 | H9 | 120.0° | 119.9° |
| C02 | C04 | H8 | H9 | 120.0° | 120.0° |
| C37 | C38 | C33 | C34 | 0.2° | 0.0° |
| C37 | C38 | C33 | C39 | 179.9° | 180.0° |
| C37 | C38 | C33 | C32 | 179.4° | 180.0° |
| C37 | C38 | C39 | C40 | 179.7° | 179.9° |
| C38 | C37 | C36 | H33 | 179.9° | 180.0° |
| C37 | C38 | C39 | H35 | 0.3° | 0.0° |
| C34 | C33 | C38 | C32 | 179.6° | 180.0° |
| C34 | C33 | C38 | C39 | 179.9° | 180.0° |
| C34 | C33 | C32 | C31 | 1.9° | 0.0° |
| C34 | C33 | C32 | C41 | 179.6° | 179.7° |
| C33 | C34 | C35 | H32 | 179.9° | 180.0° |
| C01 | C02 | O05 | C03 | 125.9° | 120.0° |
| C01 | C02 | O05 | C06 | 58.4° | 63.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 61.9° | 60.0° |
| C01 | C02 | C03 | H5 | 58.1° | 180.0° |
| C01 | C02 | C03 | H6 | 178.0° | 60.0° |
| C01 | C02 | C04 | H7 | 180.0° | 60.0° |
| C01 | C02 | C04 | H8 | 60.0° | 180.0° |
| C01 | C02 | C04 | H9 | 60.0° | 60.0° |
| C29 | C28 | N27 | H26 | 180.0° | 179.7° |
| C28 | C29 | C30 | H27 | 180.0° | 179.8° |
| C29 | C28 | N27 | C26 | 1.5° | 0.2° |
| C28 | C29 | C30 | C25 | 0.7° | 0.0° |
| C28 | C29 | C30 | H28 | 179.3° | 180.0° |
| N27 | C28 | C29 | C30 | 0.7° | 0.2° |
| C28 | N27 | C26 | C25 | 2.1° | 0.1° |
| C28 | N27 | C26 | H25 | 177.9° | 180.0° |
| N27 | C28 | C29 | H27 | 179.3° | 180.0° |
| C02 | O05 | C06 | N08 | 174.6° | 175.0° |
| C02 | O05 | C06 | O07 | 6.4° | 5.0° |
| O05 | C02 | C01 | H1 | 63.3° | 56.5° |
| O05 | C02 | C01 | H2 | 56.7° | 176.5° |
| O05 | C02 | C01 | H3 | 176.7° | 63.5° |
| O05 | C02 | C03 | H4 | 63.1° | 180.0° |
| O05 | C02 | C03 | H5 | 176.9° | 60.0° |
| O05 | C02 | C03 | H6 | 56.9° | 60.0° |
| O05 | C02 | C04 | H7 | 61.0° | 60.0° |
| O05 | C02 | C04 | H8 | 179.0° | 60.0° |
| O05 | C02 | C04 | H9 | 59.0° | 179.9° |
| C03 | C02 | O05 | C06 | 67.5° | 57.0° |
| C03 | C02 | C01 | H1 | 62.8° | 176.5° |
| C03 | C02 | C01 | H2 | 177.2° | 63.5° |
| C03 | C02 | C01 | H3 | 57.2° | 56.5° |
| C02 | C03 | H4 | H5 | 120.0° | 120.0° |
| C02 | C03 | H4 | H6 | 120.0° | 120.0° |
| C02 | C03 | H5 | H6 | 120.0° | 120.0° |
| C03 | C02 | C04 | H7 | 59.4° | 180.0° |
| C03 | C02 | C04 | H8 | 60.6° | 60.0° |
| C03 | C02 | C04 | H9 | 179.4° | 60.0° |
| C29 | C30 | C25 | H28 | 180.0° | 180.0° |
| C29 | C30 | C25 | C26 | 1.3° | 0.2° |
| C29 | C30 | C25 | C24 | 179.8° | 180.0° |
| C30 | C29 | C28 | H26 | 179.2° | 180.0° |
| C33 | C38 | C39 | C40 | 0.2° | 0.1° |
| C38 | C33 | C32 | C31 | 178.5° | 180.0° |
| C38 | C33 | C32 | C41 | 0.8° | 0.3° |
| C38 | C33 | C34 | H31 | 180.0° | 180.0° |
| C33 | C38 | C37 | H34 | 179.7° | 180.0° |
| C33 | C38 | C39 | H35 | 179.8° | 180.0° |
| C39 | C38 | C33 | C32 | 0.5° | 0.0° |
| C38 | C39 | C40 | H35 | 180.0° | 180.0° |
| C38 | C39 | C40 | C41 | 0.3° | 0.2° |
| C39 | C38 | C37 | H34 | 0.2° | 0.0° |
| C38 | C39 | C40 | H36 | 179.8° | 180.0° |
| C33 | C32 | C31 | C41 | 177.6° | 179.7° |
| C33 | C32 | C31 | C09 | 115.9° | 102.0° |
| C33 | C32 | C41 | C40 | 0.8° | 0.5° |
| C33 | C32 | C31 | H29 | 123.6° | 18.0° |
| C33 | C32 | C31 | H30 | 4.6° | 138.0° |
| C32 | C33 | C34 | H31 | 0.4° | 0.0° |
| C33 | C32 | C41 | H37 | 179.2° | 179.7° |
| O05 | C06 | N08 | O07 | 179.0° | 180.0° |
| O05 | C06 | N08 | C09 | 139.4° | 174.2° |
| O05 | C06 | N08 | H38 | 40.7° | 5.8° |
| N27 | C26 | C25 | C30 | 2.0° | 0.3° |
| N27 | C26 | C25 | H25 | 180.0° | 180.0° |
| N27 | C26 | C25 | C24 | 179.5° | 180.0° |
| C26 | N27 | C28 | H26 | 178.5° | 179.9° |
| C39 | C40 | C41 | C32 | 0.6° | 0.5° |
| C39 | C40 | C41 | H36 | 180.0° | 179.8° |
| C39 | C40 | C41 | H37 | 179.4° | 179.8° |
| C30 | C25 | C26 | C24 | 178.5° | 179.8° |
| C30 | C25 | C24 | C23 | 75.0° | 90.3° |
| C30 | C25 | C24 | H23 | 45.8° | 149.8° |
| C30 | C25 | C24 | H24 | 164.2° | 29.7° |
| C30 | C25 | C26 | H25 | 178.0° | 179.8° |
| C25 | C30 | C29 | H27 | 179.3° | 179.8° |
| C32 | C31 | C09 | H29 | 120.5° | 120.0° |
| C32 | C31 | C09 | H30 | 120.5° | 120.0° |
| C32 | C31 | C09 | N08 | 136.0° | 65.9° |
| C32 | C31 | C09 | C10 | 97.1° | 174.1° |
| C31 | C32 | C41 | C40 | 178.6° | 179.8° |
| C32 | C31 | C09 | H10 | 17.7° | 54.1° |
| C32 | C31 | H29 | H30 | 118.4° | 120.0° |
| C31 | C32 | C41 | H37 | 1.4° | 0.0° |
| C41 | C32 | C31 | C09 | 61.7° | 78.2° |
| C32 | C41 | C40 | H37 | 180.0° | 179.8° |
| C41 | C32 | C31 | H29 | 58.8° | 161.7° |
| C41 | C32 | C31 | H30 | 177.8° | 41.7° |
| C32 | C41 | C40 | H36 | 179.4° | 179.7° |
| C31 | C09 | N08 | C06 | 59.4° | 66.6° |
| C31 | C09 | N08 | C10 | 126.0° | 120.0° |
| C31 | C09 | N08 | H10 | 117.5° | 120.0° |
| C31 | C09 | C10 | H10 | 114.7° | 120.0° |
| C31 | C09 | C10 | S11 | 132.8° | 175.0° |
| C31 | C09 | C10 | H11 | 12.9° | 55.0° |
| C31 | C09 | C10 | H12 | 107.3° | 64.9° |
| C09 | C31 | H29 | H30 | 118.4° | 120.0° |
| C31 | C09 | N08 | H38 | 120.6° | 113.4° |
| C06 | N08 | C09 | H38 | 180.0° | 180.0° |
| C06 | N08 | C09 | C10 | 66.6° | 53.4° |
| C06 | N08 | C09 | H10 | 176.9° | 173.4° |
| O07 | C06 | N08 | C09 | 41.6° | 5.8° |
| O07 | C06 | N08 | H38 | 138.4° | 174.3° |
| N08 | C09 | C10 | H10 | 117.2° | 120.0° |
| N08 | C09 | C10 | S11 | 99.0° | 65.0° |
| N08 | C09 | C10 | H11 | 141.1° | 174.9° |
| N08 | C09 | C10 | H12 | 20.9° | 55.0° |
| N08 | C09 | C31 | H29 | 103.5° | 54.1° |
| N08 | C09 | C31 | H30 | 15.5° | 174.1° |
| C26 | C25 | C24 | C23 | 103.4° | 90.0° |
| C26 | C25 | C24 | H23 | 135.8° | 30.0° |
| C26 | C25 | C24 | H24 | 17.4° | 150.0° |
| C26 | C25 | C30 | H28 | 178.7° | 179.7° |
| C09 | C10 | S11 | H11 | 119.9° | 120.0° |
| C09 | C10 | S11 | H12 | 119.9° | 120.0° |
| C09 | C10 | S11 | C12 | 9.7° | 174.9° |
| C09 | C10 | H11 | H12 | 120.3° | 120.0° |
| C10 | C09 | C31 | H29 | 23.4° | 65.9° |
| C10 | C09 | C31 | H30 | 142.3° | 54.1° |
| C10 | C09 | N08 | H38 | 113.4° | 126.6° |
| C25 | C24 | C23 | H23 | 120.8° | 120.0° |
| C25 | C24 | C23 | H24 | 120.8° | 120.0° |
| C25 | C24 | C23 | N22 | 76.1° | 180.0° |
| C25 | C24 | C23 | H21 | 162.9° | 60.0° |
| C25 | C24 | C23 | H22 | 44.8° | 60.0° |
| C25 | C24 | H23 | H24 | 117.6° | 120.0° |
| C24 | C25 | C26 | H25 | 0.5° | 0.0° |
| C24 | C25 | C30 | H28 | 0.2° | 0.0° |
| C41 | C40 | C39 | H35 | 179.7° | 179.8° |
| C24 | C23 | N22 | H21 | 121.0° | 120.0° |
| C24 | C23 | N22 | H22 | 121.0° | 120.0° |
| C24 | C23 | N22 | C20 | 158.0° | 180.0° |
| C24 | C23 | H21 | H22 | 116.9° | 120.0° |
| C23 | C24 | H23 | H24 | 117.5° | 120.0° |
| C24 | C23 | N22 | H39 | 22.0° | 0.0° |
| C10 | S11 | C12 | C13 | 120.4° | 65.0° |
| C10 | S11 | C12 | C20 | 112.5° | 175.0° |
| S11 | C10 | C09 | H10 | 18.1° | 55.0° |
| S11 | C10 | H11 | H12 | 120.3° | 120.0° |
| C10 | S11 | C12 | H13 | 3.9° | 55.1° |
| C23 | N22 | C20 | H39 | 180.0° | 179.9° |
| C23 | N22 | C20 | C12 | 178.1° | 180.0° |
| C23 | N22 | C20 | O21 | 0.7° | 0.0° |
| N22 | C23 | H21 | H22 | 116.9° | 120.0° |
| N22 | C23 | C24 | H23 | 44.7° | 60.0° |
| N22 | C23 | C24 | H24 | 163.1° | 60.0° |
| N22 | C20 | C12 | C13 | 85.6° | 85.0° |
| N22 | C20 | C12 | O21 | 178.8° | 179.9° |
| N22 | C20 | C12 | S11 | 153.1° | 155.0° |
| N22 | C20 | C12 | H13 | 38.9° | 35.1° |
| C20 | N22 | C23 | H21 | 37.0° | 60.0° |
| C20 | N22 | C23 | H22 | 81.1° | 60.0° |
| C13 | C12 | C20 | S11 | 121.4° | 120.0° |
| C13 | C12 | C20 | H13 | 124.5° | 120.1° |
| C13 | C12 | S11 | H13 | 116.5° | 120.1° |
| C12 | C13 | C14 | C19 | 119.3° | 84.4° |
| C12 | C13 | C14 | H14 | 121.3° | 120.1° |
| C12 | C13 | C14 | H15 | 121.4° | 120.0° |
| C13 | C12 | C20 | O21 | 95.6° | 95.0° |
| C12 | C13 | C14 | C15 | 61.7° | 95.8° |
| C12 | C13 | H14 | H15 | 115.6° | 120.0° |
| C20 | C12 | S11 | H13 | 116.4° | 119.9° |
| C20 | C12 | C13 | C14 | 6.1° | 63.0° |
| C20 | C12 | C13 | H14 | 115.2° | 57.0° |
| C20 | C12 | C13 | H15 | 127.5° | 177.1° |
| C12 | C20 | N22 | H39 | 1.9° | 0.1° |
| S11 | C12 | C13 | C14 | 127.2° | 177.1° |
| S11 | C12 | C20 | O21 | 25.8° | 25.0° |
| C12 | S11 | C10 | H11 | 110.2° | 65.0° |
| C12 | S11 | C10 | H12 | 129.6° | 54.9° |
| S11 | C12 | C13 | H14 | 5.9° | 62.9° |
| S11 | C12 | C13 | H15 | 111.4° | 57.1° |
| C18 | C19 | C14 | H20 | 180.0° | 179.5° |
| C18 | C19 | C14 | C13 | 179.2° | 179.7° |
| C19 | C18 | C17 | H19 | 180.0° | 179.8° |
| C18 | C19 | C14 | C15 | 0.2° | 0.5° |
| C19 | C18 | C17 | C16 | 0.2° | 0.2° |
| C19 | C18 | C17 | H18 | 179.8° | 179.8° |
| C19 | C14 | C13 | C15 | 178.9° | 179.8° |
| C14 | C19 | C18 | C17 | 0.1° | 0.5° |
| C19 | C14 | C15 | C16 | 0.6° | 0.2° |
| C19 | C14 | C13 | H14 | 119.3° | 155.5° |
| C19 | C14 | C13 | H15 | 2.0° | 35.5° |
| C19 | C14 | C15 | H16 | 179.5° | 179.8° |
| C14 | C19 | C18 | H19 | 179.9° | 179.7° |
| C13 | C14 | C15 | C16 | 179.5° | 180.0° |
| C14 | C13 | C12 | H13 | 118.5° | 57.0° |
| C14 | C13 | H14 | H15 | 115.6° | 119.9° |
| C13 | C14 | C15 | H16 | 0.5° | 0.0° |
| C13 | C14 | C19 | H20 | 0.8° | 0.2° |
| O21 | C20 | C12 | H13 | 139.9° | 145.0° |
| O21 | C20 | N22 | H39 | 179.3° | 180.0° |
| C18 | C17 | C16 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | H17 | 179.9° | 180.0° |
| C17 | C18 | C19 | H20 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C14 | C13 | H14 | 59.6° | 24.3° |
| C15 | C14 | C13 | H15 | 176.9° | 144.3° |
| C14 | C15 | C16 | H17 | 179.5° | 180.0° |
| C15 | C14 | C19 | H20 | 179.7° | 180.0° |
| C17 | C16 | C15 | H17 | 180.0° | 180.0° |
| C17 | C16 | C15 | H16 | 179.5° | 180.0° |
| C16 | C17 | C18 | H19 | 179.8° | 180.0° |
| C15 | C16 | C17 | H18 | 179.9° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | H5 | H6 | 120.0° | 120.0° |
| H7 | C04 | H8 | H9 | 120.0° | 120.0° |
| H10 | C09 | C10 | H11 | 101.8° | 65.1° |
| H10 | C09 | C10 | H12 | 138.0° | 175.0° |
| H10 | C09 | C31 | H29 | 138.2° | 174.1° |
| H10 | C09 | C31 | H30 | 102.9° | 65.9° |
| H10 | C09 | N08 | H38 | 3.1° | 6.6° |
| H13 | C12 | C13 | H14 | 120.2° | 177.1° |
| H13 | C12 | C13 | H15 | 2.9° | 62.9° |
| H16 | C15 | C16 | H17 | 0.5° | 0.0° |
| H17 | C16 | C17 | H18 | 0.1° | 0.0° |
| H18 | C17 | C18 | H19 | 0.2° | 0.0° |
| H19 | C18 | C19 | H20 | 0.1° | 0.2° |
| H21 | C23 | C24 | H23 | 76.3° | 60.0° |
| H21 | C23 | C24 | H24 | 42.1° | 180.0° |
| H21 | C23 | N22 | H39 | 143.0° | 120.0° |
| H22 | C23 | C24 | H23 | 165.6° | 180.0° |
| H22 | C23 | C24 | H24 | 76.0° | 60.0° |
| H22 | C23 | N22 | H39 | 98.9° | 119.9° |
| H26 | C28 | C29 | H27 | 0.8° | 0.2° |
| H27 | C29 | C30 | H28 | 0.7° | 0.2° |
| H31 | C34 | C35 | H32 | 0.1° | 0.1° |
| H32 | C35 | C36 | H33 | 0.1° | 0.1° |
| H33 | C36 | C37 | H34 | 0.1° | 0.0° |
| H35 | C39 | C40 | H36 | 0.3° | 0.1° |
| H36 | C40 | C41 | H37 | 0.6° | 0.1° |
