QES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| N34 | C33 | sing | 1.37Å | 1.44Å | Aromatic |
| N34 | C35 | sing | 1.38Å | 1.42Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.56Å | |
| C28 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | N27 | sing | 1.32Å | 1.35Å | Aromatic |
| C33 | C32 | doub | 1.34Å | 1.42Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| C02 | O05 | sing | 1.45Å | 1.48Å | |
| C02 | C04 | sing | 1.53Å | 1.54Å | |
| C35 | C40 | doub | 1.39Å | 1.42Å | Aromatic |
| C35 | C36 | sing | 1.41Å | 1.41Å | Aromatic |
| O07 | C06 | doub | 1.22Å | 1.26Å | |
| C40 | C39 | sing | 1.38Å | 1.40Å | Aromatic |
| O05 | C06 | sing | 1.35Å | 1.41Å | |
| N27 | C26 | doub | 1.32Å | 1.34Å | Aromatic |
| C32 | C36 | sing | 1.47Å | 1.47Å | Aromatic |
| C32 | C31 | sing | 1.51Å | 1.49Å | |
| C06 | N08 | sing | 1.35Å | 1.43Å | |
| C30 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C36 | C37 | doub | 1.40Å | 1.40Å | Aromatic |
| C39 | C38 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | C09 | sing | 1.53Å | 1.57Å | |
| C26 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| N08 | C09 | sing | 1.47Å | 1.49Å | |
| C25 | C24 | sing | 1.51Å | 1.55Å | |
| C37 | C38 | sing | 1.37Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.53Å | 1.57Å | |
| C24 | N23 | sing | 1.46Å | 1.49Å | |
| C10 | S11 | sing | 1.81Å | 1.89Å | |
| N23 | C21 | sing | 1.35Å | 1.38Å | |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| O22 | C21 | doub | 1.21Å | 1.25Å | |
| N14 | C15 | sing | 1.40Å | 1.46Å | |
| N14 | C13 | sing | 1.47Å | 1.49Å | |
| C21 | C13 | sing | 1.51Å | 1.56Å | |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | S11 | sing | 1.81Å | 1.88Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | 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 | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | H24 | sing | 1.08Å | 1.08Å | |
| C29 | H25 | sing | 1.08Å | 1.08Å | |
| C30 | H26 | sing | 1.08Å | 1.08Å | |
| C31 | H27 | sing | 1.09Å | 1.10Å | |
| C31 | H28 | sing | 1.09Å | 1.10Å | |
| C33 | H29 | sing | 1.08Å | 1.08Å | |
| C37 | H30 | sing | 1.08Å | 1.08Å | |
| C38 | H31 | sing | 1.08Å | 1.08Å | |
| C39 | H32 | sing | 1.08Å | 1.08Å | |
| C40 | H33 | sing | 1.08Å | 1.08Å | |
| N08 | H34 | sing | 0.97Å | 1.00Å | |
| N14 | H35 | sing | 0.97Å | 1.00Å | |
| N23 | H36 | sing | 0.97Å | 1.00Å | |
| N34 | H37 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C01 | 105.6° | 109.4° |
| C03 | C02 | O05 | 110.8° | 109.5° |
| C03 | C02 | C04 | 110.1° | 109.5° |
| C02 | C03 | H4 | 109.5° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.4° |
| C02 | C03 | H6 | 109.4° | 109.5° |
| C33 | N34 | C35 | 108.0° | 109.9° |
| N34 | C33 | C32 | 109.2° | 109.9° |
| N34 | C33 | H29 | 125.4° | 125.0° |
| C33 | N34 | H37 | 126.0° | 125.0° |
| N34 | C35 | C40 | 128.9° | 133.5° |
| N34 | C35 | C36 | 108.4° | 107.1° |
| C35 | N34 | H37 | 126.0° | 125.1° |
| C01 | C02 | O05 | 116.1° | 109.5° |
| C01 | C02 | C04 | 105.7° | 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 | 120.1° | 120.8° |
| C28 | C29 | C30 | 118.4° | 119.1° |
| C29 | C28 | H24 | 120.0° | 119.6° |
| C28 | C29 | H25 | 120.8° | 120.4° |
| C28 | N27 | C26 | 120.8° | 121.8° |
| N27 | C28 | H24 | 120.0° | 119.7° |
| C33 | C32 | C36 | 105.4° | 107.0° |
| C33 | C32 | C31 | 124.6° | 126.5° |
| C32 | C33 | H29 | 125.4° | 125.1° |
| C29 | C30 | C25 | 122.0° | 118.5° |
| C30 | C29 | H25 | 120.8° | 120.5° |
| C29 | C30 | H26 | 119.0° | 120.7° |
| O05 | C02 | C04 | 108.4° | 109.5° |
| C02 | O05 | C06 | 123.2° | 117.0° |
| C02 | C04 | H7 | 109.5° | 109.5° |
| C02 | C04 | H8 | 109.4° | 109.5° |
| C02 | C04 | H9 | 109.5° | 109.4° |
| C40 | C35 | C36 | 122.7° | 119.3° |
| C35 | C40 | C39 | 117.8° | 119.8° |
| C35 | C40 | H33 | 121.1° | 120.1° |
| C35 | C36 | C32 | 109.0° | 106.1° |
| C35 | C36 | C37 | 117.1° | 119.9° |
| O07 | C06 | O05 | 118.2° | 120.0° |
| O07 | C06 | N08 | 117.1° | 120.0° |
| C40 | C39 | C38 | 120.4° | 120.6° |
| C40 | C39 | H32 | 119.8° | 119.6° |
| C39 | C40 | H33 | 121.1° | 120.1° |
| O05 | C06 | N08 | 123.1° | 120.0° |
| N27 | C26 | C25 | 124.1° | 120.8° |
| N27 | C26 | H23 | 118.0° | 119.7° |
| C36 | C32 | C31 | 130.0° | 126.5° |
| C32 | C36 | C37 | 134.0° | 134.0° |
| C32 | C31 | C09 | 117.6° | 109.5° |
| C32 | C31 | H27 | 107.4° | 109.4° |
| C32 | C31 | H28 | 107.4° | 109.5° |
| C06 | N08 | C09 | 127.6° | 120.0° |
| C06 | N08 | H34 | 116.2° | 120.0° |
| C30 | C25 | C26 | 114.7° | 119.1° |
| C30 | C25 | C24 | 125.3° | 120.5° |
| C25 | C30 | H26 | 119.0° | 120.8° |
| C36 | C37 | C38 | 121.8° | 119.8° |
| C36 | C37 | H30 | 119.1° | 120.2° |
| C39 | C38 | C37 | 120.2° | 120.5° |
| C39 | C38 | H31 | 119.9° | 119.7° |
| C38 | C39 | H32 | 119.8° | 119.7° |
| C31 | C09 | N08 | 116.6° | 109.5° |
| C31 | C09 | C10 | 108.9° | 109.5° |
| C31 | C09 | H10 | 107.0° | 109.5° |
| C09 | C31 | H27 | 107.4° | 109.5° |
| C09 | C31 | H28 | 107.4° | 109.5° |
| C26 | C25 | C24 | 120.0° | 120.4° |
| C25 | C26 | H23 | 118.0° | 119.6° |
| N08 | C09 | C10 | 108.8° | 109.5° |
| N08 | C09 | H10 | 108.1° | 109.5° |
| C09 | N08 | H34 | 116.2° | 120.0° |
| C25 | C24 | N23 | 121.3° | 109.4° |
| C25 | C24 | H21 | 106.4° | 109.5° |
| C25 | C24 | H22 | 106.4° | 109.5° |
| C38 | C37 | H30 | 119.1° | 120.1° |
| C37 | C38 | H31 | 119.9° | 119.8° |
| C09 | C10 | S11 | 110.5° | 109.5° |
| C10 | C09 | H10 | 107.0° | 109.5° |
| C09 | C10 | H11 | 109.2° | 109.5° |
| C09 | C10 | H12 | 109.2° | 109.5° |
| C24 | N23 | C21 | 126.4° | 120.0° |
| N23 | C24 | H21 | 106.5° | 109.4° |
| N23 | C24 | H22 | 106.4° | 109.5° |
| C24 | N23 | H36 | 116.8° | 120.0° |
| C10 | S11 | C12 | 112.0° | 103.0° |
| S11 | C10 | H11 | 109.2° | 109.4° |
| S11 | C10 | H12 | 109.2° | 109.5° |
| N23 | C21 | O22 | 118.2° | 120.0° |
| N23 | C21 | C13 | 122.2° | 120.0° |
| C21 | N23 | H36 | 116.8° | 120.0° |
| C19 | C20 | C15 | 121.9° | 120.0° |
| C20 | C19 | C18 | 120.8° | 120.0° |
| C20 | C19 | H19 | 119.6° | 120.0° |
| C19 | C20 | H20 | 119.0° | 120.0° |
| C20 | C15 | N14 | 122.8° | 120.1° |
| C20 | C15 | C16 | 115.9° | 119.8° |
| C15 | C20 | H20 | 119.0° | 120.1° |
| O22 | C21 | C13 | 119.6° | 120.0° |
| C15 | N14 | C13 | 125.7° | 120.0° |
| N14 | C15 | C16 | 121.3° | 120.1° |
| C15 | N14 | H35 | 105.3° | 120.0° |
| N14 | C13 | C21 | 112.4° | 109.5° |
| N14 | C13 | C12 | 110.4° | 109.4° |
| N14 | C13 | H15 | 107.3° | 109.4° |
| C13 | N14 | H35 | 105.3° | 120.0° |
| C21 | C13 | C12 | 113.0° | 109.5° |
| C21 | C13 | H15 | 106.6° | 109.5° |
| C19 | C18 | C17 | 118.0° | 120.2° |
| C19 | C18 | H18 | 121.0° | 119.9° |
| C18 | C19 | H19 | 119.6° | 120.0° |
| C15 | C16 | C17 | 122.7° | 119.9° |
| C15 | C16 | H16 | 118.7° | 120.0° |
| C13 | C12 | S11 | 109.7° | 109.5° |
| C13 | C12 | H13 | 109.4° | 109.4° |
| C13 | C12 | H14 | 109.4° | 109.5° |
| C12 | C13 | H15 | 106.7° | 109.5° |
| S11 | C12 | H13 | 109.4° | 109.5° |
| S11 | C12 | H14 | 109.4° | 109.5° |
| C18 | C17 | C16 | 120.8° | 120.1° |
| C18 | C17 | H17 | 119.6° | 120.0° |
| C17 | C18 | H18 | 121.0° | 120.0° |
| C17 | C16 | H16 | 118.7° | 120.1° |
| C16 | C17 | H17 | 119.6° | 119.9° |
| 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° | 109.6° |
| H7 | C04 | H9 | 109.4° | 109.4° |
| H8 | C04 | H9 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.4° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H21 | C24 | H22 | 109.5° | 109.5° |
| H27 | C31 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C01 | O05 | 123.2° | 120.0° |
| C03 | C02 | C01 | C04 | 116.7° | 120.0° |
| C03 | C02 | O05 | C04 | 120.9° | 120.0° |
| C03 | C02 | O05 | C06 | 48.7° | 60.0° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 60.0° |
| 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 | 180.0° | 179.9° |
| C03 | C02 | C04 | H8 | 60.0° | 60.0° |
| C03 | C02 | C04 | H9 | 60.0° | 60.0° |
| C33 | N34 | C35 | H37 | 180.0° | 179.7° |
| N34 | C33 | C32 | H29 | 180.0° | 179.9° |
| C33 | N34 | C35 | C40 | 179.9° | 179.9° |
| C33 | N34 | C35 | C36 | 0.1° | 0.5° |
| N34 | C33 | C32 | C36 | 0.1° | 0.1° |
| N34 | C33 | C32 | C31 | 179.9° | 179.7° |
| C35 | N34 | C33 | C32 | 0.0° | 0.3° |
| N34 | C35 | C40 | C36 | 179.8° | 179.4° |
| N34 | C35 | C40 | C39 | 179.7° | 179.4° |
| N34 | C35 | C36 | C32 | 0.1° | 0.4° |
| N34 | C35 | C36 | C37 | 180.0° | 179.6° |
| C35 | N34 | C33 | H29 | 179.9° | 179.8° |
| N34 | C35 | C40 | H33 | 0.3° | 0.6° |
| C01 | C02 | O05 | C04 | 118.7° | 120.0° |
| C01 | C02 | O05 | C06 | 169.2° | 60.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.1° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 180.0° | 60.0° |
| C01 | C02 | C03 | H5 | 60.0° | 180.0° |
| C01 | C02 | C03 | H6 | 60.0° | 60.0° |
| C01 | C02 | C04 | H7 | 66.4° | 59.9° |
| C01 | C02 | C04 | H8 | 53.6° | 180.0° |
| C01 | C02 | C04 | H9 | 173.6° | 60.0° |
| C29 | C28 | N27 | H24 | 180.0° | 179.8° |
| C28 | C29 | C30 | H25 | 180.0° | 179.7° |
| C29 | C28 | N27 | C26 | 0.1° | 0.2° |
| C28 | C29 | C30 | C25 | 0.5° | 0.0° |
| C28 | C29 | C30 | H26 | 179.5° | 180.0° |
| N27 | C28 | C29 | C30 | 0.1° | 0.2° |
| C28 | N27 | C26 | C25 | 0.2° | 0.1° |
| C28 | N27 | C26 | H23 | 179.9° | 180.0° |
| N27 | C28 | C29 | H25 | 179.9° | 180.0° |
| C33 | C32 | C36 | C35 | 0.2° | 0.2° |
| C33 | C32 | C36 | C31 | 180.0° | 179.8° |
| C33 | C32 | C36 | C37 | 180.0° | 179.8° |
| C33 | C32 | C31 | C09 | 166.2° | 94.7° |
| C33 | C32 | C31 | H27 | 45.0° | 145.3° |
| C33 | C32 | C31 | H28 | 72.6° | 25.3° |
| C32 | C33 | N34 | H37 | 180.0° | 180.0° |
| C29 | C30 | C25 | H26 | 180.0° | 180.0° |
| C29 | C30 | C25 | C26 | 0.7° | 0.3° |
| C29 | C30 | C25 | C24 | 179.5° | 180.0° |
| C30 | C29 | C28 | H24 | 179.9° | 180.0° |
| C02 | O05 | C06 | O07 | 116.6° | 0.0° |
| C02 | O05 | C06 | N08 | 77.9° | 180.0° |
| O05 | C02 | C01 | H1 | 56.8° | 60.0° |
| O05 | C02 | C01 | H2 | 63.2° | 180.0° |
| O05 | C02 | C01 | H3 | 176.8° | 60.0° |
| O05 | C02 | C03 | H4 | 53.5° | 180.0° |
| O05 | C02 | C03 | H5 | 173.5° | 60.0° |
| O05 | C02 | C03 | H6 | 66.5° | 60.0° |
| O05 | C02 | C04 | H7 | 58.7° | 60.1° |
| O05 | C02 | C04 | H8 | 178.7° | 60.0° |
| O05 | C02 | C04 | H9 | 61.3° | 180.0° |
| C04 | C02 | O05 | C06 | 72.2° | 180.0° |
| C04 | C02 | C01 | H1 | 63.3° | 60.0° |
| C04 | C02 | C01 | H2 | 176.7° | 60.0° |
| C04 | C02 | C01 | H3 | 56.7° | 180.0° |
| C04 | C02 | C03 | H4 | 66.4° | 60.0° |
| C04 | C02 | C03 | H5 | 53.7° | 60.0° |
| C04 | C02 | C03 | H6 | 173.6° | 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° |
| C35 | C40 | C39 | H33 | 180.0° | 179.9° |
| C40 | C35 | C36 | C32 | 180.0° | 179.9° |
| C40 | C35 | C36 | C37 | 0.1° | 0.0° |
| C35 | C40 | C39 | C38 | 0.6° | 0.0° |
| C35 | C40 | C39 | H32 | 179.4° | 179.9° |
| C40 | C35 | N34 | H37 | 0.0° | 0.4° |
| C36 | C35 | C40 | C39 | 0.1° | 0.1° |
| C35 | C36 | C32 | C37 | 179.9° | 180.0° |
| C35 | C36 | C32 | C31 | 179.8° | 180.0° |
| C35 | C36 | C37 | C38 | 0.1° | 0.0° |
| C35 | C36 | C37 | H30 | 179.9° | 180.0° |
| C36 | C35 | C40 | H33 | 179.9° | 180.0° |
| C36 | C35 | N34 | H37 | 179.9° | 179.9° |
| O07 | C06 | O05 | N08 | 165.5° | 180.0° |
| O07 | C06 | N08 | C09 | 21.4° | 0.0° |
| O07 | C06 | N08 | H34 | 158.6° | 180.0° |
| C40 | C39 | C38 | H32 | 180.0° | 180.0° |
| C40 | C39 | C38 | C37 | 0.8° | 0.0° |
| C40 | C39 | C38 | H31 | 179.2° | 180.0° |
| O05 | C06 | N08 | C09 | 173.0° | 180.0° |
| O05 | C06 | N08 | H34 | 7.0° | 0.0° |
| N27 | C26 | C25 | C30 | 0.6° | 0.3° |
| N27 | C26 | C25 | H23 | 180.0° | 179.9° |
| N27 | C26 | C25 | C24 | 179.6° | 180.0° |
| C26 | N27 | C28 | H24 | 179.9° | 180.0° |
| C36 | C32 | C31 | C09 | 13.8° | 85.0° |
| C32 | C36 | C37 | C38 | 179.7° | 180.0° |
| C36 | C32 | C31 | H27 | 135.0° | 35.0° |
| C36 | C32 | C31 | H28 | 107.3° | 155.0° |
| C36 | C32 | C33 | H29 | 179.9° | 179.9° |
| C32 | C36 | C37 | H30 | 0.3° | 0.0° |
| C31 | C32 | C36 | C37 | 0.0° | 0.0° |
| C32 | C31 | C09 | H27 | 121.2° | 120.0° |
| C32 | C31 | C09 | H28 | 121.2° | 120.0° |
| C32 | C31 | C09 | N08 | 94.0° | 65.0° |
| C32 | C31 | C09 | C10 | 142.5° | 175.0° |
| C32 | C31 | C09 | H10 | 27.1° | 55.0° |
| C32 | C31 | H27 | H28 | 116.3° | 120.0° |
| C31 | C32 | C33 | H29 | 0.2° | 0.2° |
| C06 | N08 | C09 | C31 | 36.9° | 60.0° |
| C06 | N08 | C09 | H34 | 180.0° | 180.0° |
| C06 | N08 | C09 | C10 | 160.6° | 60.0° |
| C06 | N08 | C09 | H10 | 83.6° | 180.0° |
| C30 | C25 | C26 | C24 | 179.8° | 179.7° |
| C30 | C25 | C24 | N23 | 45.2° | 90.3° |
| C30 | C25 | C24 | H21 | 76.5° | 29.7° |
| C30 | C25 | C24 | H22 | 166.8° | 149.7° |
| C30 | C25 | C26 | H23 | 179.5° | 179.8° |
| C25 | C30 | C29 | H25 | 179.5° | 179.7° |
| C36 | C37 | C38 | C39 | 0.6° | 0.0° |
| C36 | C37 | C38 | H30 | 180.0° | 180.0° |
| C36 | C37 | C38 | H31 | 179.4° | 180.0° |
| C39 | C38 | C37 | H31 | 180.0° | 180.0° |
| C39 | C38 | C37 | H30 | 179.4° | 180.0° |
| C38 | C39 | C40 | H33 | 179.4° | 180.0° |
| C31 | C09 | N08 | C10 | 123.6° | 120.0° |
| C31 | C09 | N08 | H10 | 120.5° | 120.0° |
| C31 | C09 | C10 | H10 | 115.4° | 120.0° |
| C31 | C09 | C10 | S11 | 117.2° | 180.0° |
| C31 | C09 | C10 | H11 | 122.6° | 60.0° |
| C31 | C09 | C10 | H12 | 2.9° | 60.0° |
| C09 | C31 | H27 | H28 | 116.3° | 120.0° |
| C31 | C09 | N08 | H34 | 143.0° | 120.0° |
| C26 | C25 | C24 | N23 | 135.0° | 90.0° |
| C26 | C25 | C24 | H21 | 103.3° | 150.0° |
| C26 | C25 | C24 | H22 | 13.4° | 30.0° |
| C26 | C25 | C30 | H26 | 179.3° | 179.7° |
| N08 | C09 | C10 | H10 | 116.6° | 120.0° |
| N08 | C09 | C10 | S11 | 114.7° | 60.0° |
| N08 | C09 | C10 | H11 | 5.5° | 60.0° |
| N08 | C09 | C10 | H12 | 125.1° | 180.0° |
| N08 | C09 | C31 | H27 | 27.2° | 175.0° |
| N08 | C09 | C31 | H28 | 144.9° | 55.0° |
| C25 | C24 | N23 | H21 | 121.6° | 120.0° |
| C25 | C24 | N23 | H22 | 121.7° | 120.0° |
| C25 | C24 | N23 | C21 | 83.7° | 180.0° |
| C25 | C24 | H21 | H22 | 114.7° | 120.1° |
| C24 | C25 | C26 | H23 | 0.3° | 0.1° |
| C24 | C25 | C30 | H26 | 0.6° | 0.1° |
| C25 | C24 | N23 | H36 | 96.3° | 0.0° |
| C37 | C38 | C39 | H32 | 179.2° | 180.0° |
| C09 | C10 | S11 | H11 | 120.2° | 120.0° |
| C09 | C10 | S11 | H12 | 120.2° | 120.0° |
| C09 | C10 | S11 | C12 | 38.1° | 180.0° |
| C09 | C10 | H11 | H12 | 119.5° | 120.0° |
| C10 | C09 | C31 | H27 | 96.3° | 55.0° |
| C10 | C09 | C31 | H28 | 21.3° | 65.0° |
| C10 | C09 | N08 | H34 | 19.4° | 120.0° |
| C24 | N23 | C21 | H36 | 180.0° | 180.0° |
| C24 | N23 | C21 | O22 | 0.8° | 0.0° |
| C24 | N23 | C21 | C13 | 178.3° | 180.0° |
| N23 | C24 | H21 | H22 | 114.7° | 120.0° |
| C10 | S11 | C12 | C13 | 88.7° | 180.0° |
| S11 | C10 | C09 | H10 | 1.9° | 60.0° |
| S11 | C10 | H11 | H12 | 119.5° | 120.0° |
| C10 | S11 | C12 | H13 | 151.2° | 60.0° |
| C10 | S11 | C12 | H14 | 31.3° | 60.0° |
| N23 | C21 | O22 | C13 | 179.1° | 180.0° |
| N23 | C21 | C13 | N14 | 32.9° | 160.0° |
| N23 | C21 | C13 | C12 | 158.7° | 80.0° |
| N23 | C21 | C13 | H15 | 84.4° | 40.0° |
| C21 | N23 | C24 | H21 | 154.6° | 60.0° |
| C21 | N23 | C24 | H22 | 37.9° | 60.0° |
| C19 | C20 | C15 | H20 | 180.0° | 180.0° |
| C19 | C20 | C15 | N14 | 179.8° | 179.7° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C19 | C20 | C15 | C16 | 0.2° | 0.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C20 | C19 | C18 | H18 | 179.9° | 180.0° |
| C20 | C15 | N14 | C16 | 179.6° | 179.7° |
| C20 | C15 | N14 | C13 | 168.3° | 2.0° |
| C15 | C20 | C19 | C18 | 0.2° | 0.0° |
| C20 | C15 | C16 | C17 | 0.0° | 0.0° |
| C20 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C20 | C19 | H19 | 179.9° | 180.0° |
| C20 | C15 | N14 | H35 | 46.2° | 178.0° |
| O22 | C21 | C13 | N14 | 148.0° | 20.0° |
| O22 | C21 | C13 | C12 | 22.2° | 100.0° |
| O22 | C21 | C13 | H15 | 94.7° | 139.9° |
| O22 | C21 | N23 | H36 | 179.2° | 180.0° |
| C15 | N14 | C13 | H35 | 122.2° | 180.0° |
| C15 | N14 | C13 | C21 | 87.6° | 82.8° |
| C15 | N14 | C13 | C12 | 145.2° | 157.2° |
| N14 | C15 | C16 | C17 | 179.6° | 179.7° |
| C15 | N14 | C13 | H15 | 29.2° | 37.2° |
| N14 | C15 | C16 | H16 | 0.4° | 0.3° |
| N14 | C15 | C20 | H20 | 0.1° | 0.3° |
| N14 | C13 | C21 | C12 | 125.8° | 120.0° |
| N14 | C13 | C21 | H15 | 117.3° | 120.0° |
| C13 | N14 | C15 | C16 | 11.3° | 177.7° |
| N14 | C13 | C12 | H15 | 116.3° | 119.9° |
| N14 | C13 | C12 | S11 | 37.5° | 65.3° |
| N14 | C13 | C12 | H13 | 157.5° | 174.7° |
| N14 | C13 | C12 | H14 | 82.6° | 54.7° |
| C21 | C13 | C12 | H15 | 116.8° | 120.0° |
| C21 | C13 | C12 | S11 | 164.3° | 174.7° |
| C21 | C13 | C12 | H13 | 75.7° | 54.6° |
| C21 | C13 | C12 | H14 | 44.3° | 65.3° |
| C21 | C13 | N14 | H35 | 34.6° | 97.2° |
| C13 | C21 | N23 | H36 | 1.7° | 0.0° |
| C19 | C18 | C17 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C19 | C18 | C17 | H17 | 179.7° | 180.0° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | H17 | 179.7° | 180.0° |
| C16 | C15 | C20 | H20 | 179.8° | 180.0° |
| C16 | C15 | N14 | H35 | 133.5° | 2.3° |
| C13 | C12 | S11 | H13 | 120.1° | 120.0° |
| C13 | C12 | S11 | H14 | 120.0° | 120.0° |
| C13 | C12 | H13 | H14 | 119.9° | 119.9° |
| C12 | C13 | N14 | H35 | 92.6° | 22.8° |
| C12 | S11 | C10 | H11 | 158.3° | 60.0° |
| C12 | S11 | C10 | H12 | 82.1° | 60.0° |
| S11 | C12 | H13 | H14 | 119.9° | 120.0° |
| S11 | C12 | C13 | H15 | 78.9° | 54.6° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | H16 | 179.7° | 180.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C16 | C17 | C18 | H18 | 179.7° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H4 | C03 | H5 | H6 | 120.0° | 120.0° |
| H7 | C04 | H8 | H9 | 120.0° | 120.0° |
| H10 | C09 | C10 | H11 | 122.0° | 180.0° |
| H10 | C09 | C10 | H12 | 118.3° | 60.0° |
| H10 | C09 | C31 | H27 | 148.3° | 65.0° |
| H10 | C09 | C31 | H28 | 94.0° | 175.0° |
| H10 | C09 | N08 | H34 | 96.4° | 0.0° |
| H13 | C12 | C13 | H15 | 41.2° | 65.4° |
| H14 | C12 | C13 | H15 | 161.1° | 174.7° |
| H15 | C13 | N14 | H35 | 151.4° | 142.8° |
| H16 | C16 | C17 | H17 | 0.3° | 0.0° |
| H17 | C17 | C18 | H18 | 0.3° | 0.1° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| H19 | C19 | C20 | H20 | 0.2° | 0.0° |
| H21 | C24 | N23 | H36 | 25.4° | 120.0° |
| H22 | C24 | N23 | H36 | 142.1° | 120.0° |
| H24 | C28 | C29 | H25 | 0.1° | 0.2° |
| H25 | C29 | C30 | H26 | 0.5° | 0.2° |
| H29 | C33 | N34 | H37 | 0.0° | 0.1° |
| H30 | C37 | C38 | H31 | 0.6° | 0.0° |
| H31 | C38 | C39 | H32 | 0.8° | 0.1° |
| H32 | C39 | C40 | H33 | 0.6° | 0.0° |
