XR8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| N14 | C13 | sing | 1.48Å | 1.48Å | |
| N14 | C15 | sing | 1.48Å | 1.46Å | |
| C34 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | N03 | sing | 1.46Å | 1.46Å | |
| C02 | C18 | sing | 1.51Å | 1.55Å | |
| C13 | C12 | sing | 1.54Å | 1.47Å | |
| N03 | C04 | sing | 1.35Å | 1.50Å | |
| C33 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C12 | sing | 1.54Å | 1.49Å | |
| C32 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.48Å | 1.61Å | |
| C04 | O17 | doub | 1.22Å | 1.20Å | |
| C12 | N11 | sing | 1.46Å | 1.44Å | |
| C19 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.56Å | |
| C16 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | C08 | doub | 1.38Å | 1.35Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.40Å | 1.52Å | |
| C08 | C09 | sing | 1.38Å | 1.36Å | Aromatic |
| C20 | C21 | sing | 1.48Å | 1.55Å | |
| C28 | C27 | sing | 1.55Å | 1.33Å | |
| C28 | C29 | sing | 1.55Å | 1.49Å | |
| C21 | S31 | sing | 1.76Å | 1.63Å | Aromatic |
| C21 | C22 | doub | 1.35Å | 1.43Å | Aromatic |
| C27 | N26 | sing | 1.49Å | 1.61Å | |
| S31 | C24 | sing | 1.76Å | 1.65Å | Aromatic |
| C29 | C30 | sing | 1.54Å | 1.57Å | |
| C22 | C23 | sing | 1.38Å | 1.56Å | Aromatic |
| N26 | C30 | sing | 1.48Å | 1.29Å | |
| N26 | C25 | sing | 1.47Å | 1.22Å | |
| C24 | C23 | doub | 1.34Å | 1.44Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.57Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| N03 | H5 | sing | 0.97Å | 1.00Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| N14 | H15 | sing | 1.01Å | 1.00Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| C29 | H31 | sing | 1.09Å | 1.10Å | |
| C30 | H32 | sing | 1.09Å | 1.10Å | |
| C30 | H33 | sing | 1.09Å | 1.10Å | |
| C32 | H34 | sing | 1.08Å | 1.08Å | |
| C33 | H35 | sing | 1.08Å | 1.08Å | |
| C34 | H36 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 111.3° | 109.5° |
| C01 | C02 | C18 | 113.9° | 109.4° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.3° | 109.4° |
| C13 | N14 | C15 | 93.2° | 90.8° |
| N14 | C13 | C12 | 86.8° | 86.2° |
| N14 | C13 | H13 | 114.8° | 113.8° |
| N14 | C13 | H14 | 114.8° | 113.8° |
| C13 | N14 | H15 | 113.4° | 111.0° |
| N14 | C15 | C12 | 86.9° | 86.1° |
| C15 | N14 | H15 | 113.3° | 111.0° |
| N14 | C15 | H17 | 114.8° | 113.8° |
| N14 | C15 | H18 | 114.8° | 113.7° |
| C33 | C34 | C18 | 119.4° | 120.3° |
| C34 | C33 | C32 | 120.0° | 120.1° |
| C34 | C33 | H35 | 120.0° | 120.0° |
| C33 | C34 | H36 | 120.3° | 119.8° |
| C34 | C18 | C02 | 120.4° | 119.9° |
| C34 | C18 | C19 | 120.7° | 120.1° |
| C18 | C34 | H36 | 120.3° | 119.9° |
| N03 | C02 | C18 | 106.2° | 109.5° |
| C02 | N03 | C04 | 122.7° | 120.0° |
| N03 | C02 | H4 | 109.1° | 109.5° |
| C02 | N03 | H5 | 118.6° | 120.0° |
| C02 | C18 | C19 | 118.8° | 120.0° |
| C18 | C02 | H4 | 107.9° | 109.5° |
| C13 | C12 | C15 | 92.4° | 86.4° |
| C13 | C12 | N11 | 117.6° | 113.7° |
| C13 | C12 | H12 | 112.1° | 113.7° |
| C12 | C13 | H13 | 114.8° | 113.8° |
| C12 | C13 | H14 | 114.8° | 113.8° |
| N03 | C04 | C05 | 124.0° | 120.0° |
| N03 | C04 | O17 | 118.7° | 120.0° |
| C04 | N03 | H5 | 118.6° | 120.0° |
| C33 | C32 | C20 | 120.3° | 119.9° |
| C33 | C32 | H34 | 119.9° | 120.1° |
| C32 | C33 | H35 | 120.0° | 120.0° |
| C18 | C19 | C20 | 119.6° | 119.9° |
| C18 | C19 | H20 | 120.2° | 120.0° |
| C15 | C12 | N11 | 108.4° | 113.7° |
| C15 | C12 | H12 | 111.8° | 113.7° |
| C12 | C15 | H17 | 114.8° | 113.8° |
| C12 | C15 | H18 | 114.8° | 113.8° |
| C32 | C20 | C19 | 119.8° | 119.7° |
| C32 | C20 | C21 | 119.2° | 120.2° |
| C20 | C32 | H34 | 119.8° | 120.0° |
| C05 | C04 | O17 | 117.1° | 120.0° |
| C04 | C05 | C16 | 128.6° | 120.1° |
| C04 | C05 | C06 | 113.1° | 120.1° |
| C12 | N11 | C10 | 129.6° | 120.0° |
| C12 | N11 | H11 | 104.2° | 120.0° |
| N11 | C12 | H12 | 112.6° | 113.0° |
| C19 | C20 | C21 | 120.8° | 120.1° |
| C20 | C19 | H20 | 120.2° | 120.1° |
| C16 | C05 | C06 | 118.2° | 119.8° |
| C05 | C16 | C10 | 120.0° | 119.7° |
| C05 | C16 | H19 | 120.0° | 120.2° |
| C05 | C06 | C07 | 121.0° | 120.0° |
| C05 | C06 | C08 | 121.4° | 120.0° |
| C07 | C06 | C08 | 117.6° | 120.1° |
| C06 | C07 | H6 | 109.5° | 109.5° |
| C06 | C07 | H7 | 109.5° | 109.5° |
| C06 | C07 | H8 | 109.5° | 109.5° |
| C16 | C10 | C09 | 118.1° | 120.0° |
| C16 | C10 | N11 | 130.3° | 120.0° |
| C10 | C16 | H19 | 120.0° | 120.1° |
| C06 | C08 | C09 | 120.6° | 120.3° |
| C06 | C08 | H9 | 119.7° | 119.9° |
| C09 | C10 | N11 | 111.5° | 120.0° |
| C10 | C09 | C08 | 121.6° | 120.2° |
| C10 | C09 | H10 | 119.2° | 119.9° |
| C10 | N11 | H11 | 104.3° | 120.0° |
| C09 | C08 | H9 | 119.7° | 119.9° |
| C08 | C09 | H10 | 119.2° | 119.9° |
| C20 | C21 | S31 | 119.9° | 125.3° |
| C20 | C21 | C22 | 129.8° | 125.3° |
| C27 | C28 | C29 | 107.2° | 103.0° |
| C28 | C27 | N26 | 108.7° | 103.2° |
| C28 | C27 | H26 | 109.6° | 110.7° |
| C28 | C27 | H27 | 109.7° | 110.8° |
| C27 | C28 | H28 | 110.1° | 110.7° |
| C27 | C28 | H29 | 110.0° | 110.8° |
| C28 | C29 | C30 | 106.2° | 105.1° |
| C29 | C28 | H28 | 110.0° | 110.7° |
| C29 | C28 | H29 | 110.0° | 110.7° |
| C28 | C29 | H30 | 110.3° | 110.3° |
| C28 | C29 | H31 | 110.3° | 110.3° |
| S31 | C21 | C22 | 110.3° | 109.5° |
| C21 | S31 | C24 | 101.1° | 91.0° |
| C21 | C22 | C23 | 109.4° | 114.7° |
| C21 | C22 | H21 | 125.3° | 122.6° |
| C27 | N26 | C30 | 106.4° | 105.8° |
| C27 | N26 | C25 | 117.5° | 111.0° |
| N26 | C27 | H26 | 109.7° | 110.7° |
| N26 | C27 | H27 | 109.7° | 110.7° |
| S31 | C24 | C23 | 109.1° | 109.7° |
| S31 | C24 | C25 | 122.2° | 125.1° |
| C29 | C30 | N26 | 106.3° | 107.1° |
| C30 | C29 | H30 | 110.3° | 110.3° |
| C30 | C29 | H31 | 110.3° | 110.3° |
| C29 | C30 | H32 | 110.2° | 109.9° |
| C29 | C30 | H33 | 110.2° | 109.9° |
| C22 | C23 | C24 | 110.0° | 115.1° |
| C23 | C22 | H21 | 125.3° | 122.6° |
| C22 | C23 | H22 | 125.0° | 122.4° |
| C30 | N26 | C25 | 118.0° | 111.0° |
| N26 | C30 | H32 | 110.2° | 109.9° |
| N26 | C30 | H33 | 110.3° | 109.9° |
| N26 | C25 | C24 | 107.8° | 109.5° |
| N26 | C25 | H23 | 109.9° | 109.5° |
| N26 | C25 | H24 | 109.9° | 109.5° |
| C23 | C24 | C25 | 128.6° | 125.2° |
| C24 | C23 | H22 | 125.0° | 122.5° |
| C24 | C25 | H23 | 109.9° | 109.5° |
| C24 | C25 | H24 | 109.9° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H6 | C07 | H7 | 109.5° | 109.4° |
| H6 | C07 | H8 | 109.5° | 109.5° |
| H7 | C07 | H8 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 112.9° |
| H17 | C15 | H18 | 109.5° | 113.1° |
| H23 | C25 | H24 | 109.5° | 109.5° |
| H26 | C27 | H27 | 109.5° | 110.6° |
| H28 | C28 | H29 | 109.5° | 110.8° |
| H30 | C29 | H31 | 109.5° | 110.4° |
| H32 | C30 | H33 | 109.4° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C18 | C34 | 70.7° | 80.3° |
| C01 | C02 | N03 | C18 | 124.5° | 120.0° |
| C01 | C02 | N03 | H4 | 119.4° | 120.0° |
| C01 | C02 | C18 | H4 | 120.3° | 119.9° |
| C01 | C02 | N03 | C04 | 162.0° | 85.0° |
| C01 | C02 | C18 | C19 | 112.8° | 100.0° |
| 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 | N03 | H5 | 18.0° | 95.0° |
| C13 | N14 | C15 | H15 | 117.2° | 112.9° |
| N14 | C13 | C12 | H13 | 115.9° | 114.3° |
| N14 | C13 | C12 | H14 | 115.9° | 114.4° |
| C13 | N14 | C15 | C12 | 5.6° | 24.7° |
| N14 | C13 | C12 | N11 | 106.7° | 90.6° |
| N14 | C13 | C12 | H12 | 120.4° | 138.1° |
| N14 | C13 | H13 | H14 | 130.8° | 131.7° |
| C13 | N14 | C15 | H17 | 121.6° | 89.6° |
| C13 | N14 | C15 | H18 | 110.3° | 139.0° |
| N14 | C15 | C12 | H17 | 115.9° | 114.3° |
| N14 | C15 | C12 | H18 | 115.9° | 114.2° |
| N14 | C15 | C12 | N11 | 114.5° | 90.7° |
| N14 | C15 | C12 | H12 | 120.7° | 138.1° |
| C15 | N14 | C13 | H13 | 110.2° | 139.1° |
| C15 | N14 | C13 | H14 | 121.6° | 89.6° |
| N14 | C15 | H17 | H18 | 130.7° | 131.7° |
| C33 | C34 | C18 | H36 | 180.0° | 179.5° |
| C33 | C34 | C18 | C02 | 177.3° | 179.8° |
| C34 | C33 | C32 | H35 | 180.0° | 179.8° |
| C33 | C34 | C18 | C19 | 0.9° | 0.5° |
| C34 | C33 | C32 | C20 | 2.8° | 0.2° |
| C34 | C33 | C32 | H34 | 177.2° | 179.8° |
| C34 | C18 | C02 | N03 | 52.1° | 39.7° |
| C34 | C18 | C02 | C19 | 176.4° | 179.7° |
| C18 | C34 | C33 | C32 | 0.1° | 0.5° |
| C34 | C18 | C19 | C20 | 1.3° | 0.2° |
| C34 | C18 | C02 | H4 | 169.0° | 159.7° |
| C34 | C18 | C19 | H20 | 178.7° | 179.7° |
| C18 | C34 | C33 | H35 | 179.9° | 179.7° |
| N03 | C02 | C18 | H4 | 116.8° | 120.0° |
| C02 | N03 | C04 | H5 | 180.0° | 180.0° |
| N03 | C02 | C18 | C19 | 124.3° | 140.0° |
| C02 | N03 | C04 | C05 | 178.7° | 180.0° |
| C02 | N03 | C04 | O17 | 4.3° | 0.0° |
| N03 | C02 | C01 | H1 | 180.0° | 60.0° |
| N03 | C02 | C01 | H2 | 60.0° | 180.0° |
| N03 | C02 | C01 | H3 | 60.0° | 60.0° |
| C18 | C02 | N03 | C04 | 73.5° | 155.0° |
| C02 | C18 | C19 | C20 | 175.1° | 179.9° |
| C18 | C02 | C01 | H1 | 60.0° | 180.0° |
| C18 | C02 | C01 | H2 | 60.0° | 60.0° |
| C18 | C02 | C01 | H3 | 180.0° | 60.1° |
| C18 | C02 | N03 | H5 | 106.5° | 25.0° |
| C02 | C18 | C19 | H20 | 4.9° | 0.1° |
| C02 | C18 | C34 | H36 | 2.8° | 0.3° |
| C13 | C12 | C15 | N11 | 120.2° | 114.4° |
| C13 | C12 | C15 | H12 | 115.0° | 114.4° |
| C13 | C12 | N11 | H12 | 132.7° | 131.6° |
| C13 | C12 | N11 | C10 | 44.3° | 156.9° |
| C13 | C12 | N11 | H11 | 78.3° | 23.0° |
| C12 | C13 | H13 | H14 | 130.8° | 131.6° |
| C12 | C13 | N14 | H15 | 111.5° | 88.2° |
| C13 | C12 | C15 | H17 | 121.6° | 90.6° |
| C13 | C12 | C15 | H18 | 110.3° | 137.9° |
| N03 | C04 | C05 | O17 | 174.5° | 180.0° |
| N03 | C04 | C05 | C16 | 85.7° | 6.2° |
| N03 | C04 | C05 | C06 | 96.1° | 174.0° |
| C04 | N03 | C02 | H4 | 42.6° | 35.0° |
| C33 | C32 | C20 | H34 | 180.0° | 180.0° |
| C33 | C32 | C20 | C19 | 5.1° | 0.0° |
| C33 | C32 | C20 | C21 | 180.0° | 180.0° |
| C32 | C33 | C34 | H36 | 179.9° | 180.0° |
| C18 | C19 | C20 | C32 | 4.3° | 0.0° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 179.2° | 180.0° |
| C19 | C18 | C02 | H4 | 7.5° | 19.9° |
| C19 | C18 | C34 | H36 | 179.1° | 180.0° |
| C15 | C12 | N11 | H12 | 124.3° | 131.5° |
| C15 | C12 | N11 | C10 | 147.3° | 106.3° |
| C15 | C12 | N11 | H11 | 24.7° | 73.8° |
| C15 | C12 | C13 | H13 | 110.3° | 138.1° |
| C15 | C12 | C13 | H14 | 121.5° | 90.6° |
| C12 | C15 | N14 | H15 | 111.5° | 88.2° |
| C12 | C15 | H17 | H18 | 130.8° | 131.8° |
| C32 | C20 | C19 | C21 | 174.9° | 180.0° |
| C32 | C20 | C21 | S31 | 150.4° | 180.0° |
| C32 | C20 | C21 | C22 | 28.6° | 0.3° |
| C32 | C20 | C19 | H20 | 175.7° | 180.0° |
| C20 | C32 | C33 | H35 | 177.2° | 180.0° |
| C04 | C05 | C16 | C06 | 178.1° | 179.8° |
| C04 | C05 | C06 | C07 | 2.0° | 0.0° |
| C04 | C05 | C16 | C10 | 178.9° | 179.7° |
| C04 | C05 | C06 | C08 | 178.5° | 180.0° |
| C05 | C04 | N03 | H5 | 1.3° | 0.0° |
| C04 | C05 | C16 | H19 | 1.1° | 0.0° |
| O17 | C04 | C05 | C16 | 99.8° | 173.8° |
| O17 | C04 | C05 | C06 | 78.4° | 6.0° |
| O17 | C04 | N03 | H5 | 175.7° | 180.0° |
| C12 | N11 | C10 | C16 | 33.7° | 179.7° |
| C12 | N11 | C10 | C09 | 149.4° | 0.1° |
| C12 | N11 | C10 | H11 | 122.6° | 179.9° |
| N11 | C12 | C13 | H13 | 137.4° | 23.7° |
| N11 | C12 | C13 | H14 | 9.2° | 155.0° |
| N11 | C12 | C15 | H17 | 1.4° | 155.0° |
| N11 | C12 | C15 | H18 | 129.5° | 23.5° |
| C19 | C20 | C21 | S31 | 24.5° | 0.0° |
| C19 | C20 | C21 | C22 | 156.5° | 179.7° |
| C19 | C20 | C32 | H34 | 174.9° | 179.9° |
| C16 | C05 | C06 | C07 | 179.6° | 179.8° |
| C05 | C16 | C10 | H19 | 180.0° | 179.7° |
| C16 | C05 | C06 | C08 | 0.1° | 0.2° |
| C05 | C16 | C10 | C09 | 1.3° | 0.6° |
| C05 | C16 | C10 | N11 | 178.0° | 179.8° |
| C05 | C06 | C07 | C08 | 179.5° | 180.0° |
| C06 | C05 | C16 | C10 | 0.8° | 0.5° |
| C05 | C06 | C08 | C09 | 0.0° | 0.0° |
| C05 | C06 | C07 | H6 | 89.7° | 83.4° |
| C05 | C06 | C07 | H7 | 150.3° | 156.7° |
| C05 | C06 | C07 | H8 | 30.3° | 36.6° |
| C05 | C06 | C08 | H9 | 180.0° | 180.0° |
| C06 | C05 | C16 | H19 | 179.2° | 179.8° |
| C07 | C06 | C08 | C09 | 179.5° | 180.0° |
| C06 | C07 | H6 | H7 | 120.0° | 120.0° |
| C06 | C07 | H6 | H8 | 120.0° | 120.0° |
| C06 | C07 | H7 | H8 | 120.0° | 120.0° |
| C07 | C06 | C08 | H9 | 0.5° | 0.0° |
| C16 | C10 | C09 | N11 | 177.3° | 179.7° |
| C16 | C10 | C09 | C08 | 1.1° | 0.3° |
| C16 | C10 | C09 | H10 | 178.9° | 179.7° |
| C16 | C10 | N11 | H11 | 156.3° | 0.3° |
| C06 | C08 | C09 | C10 | 0.5° | 0.0° |
| C06 | C08 | C09 | H9 | 180.0° | 180.0° |
| C08 | C06 | C07 | H6 | 89.8° | 96.6° |
| C08 | C06 | C07 | H7 | 30.2° | 23.3° |
| C08 | C06 | C07 | H8 | 150.2° | 143.4° |
| C06 | C08 | C09 | H10 | 179.5° | 180.0° |
| C10 | C09 | C08 | H10 | 180.0° | 180.0° |
| C10 | C09 | C08 | H9 | 179.5° | 180.0° |
| C09 | C10 | N11 | H11 | 26.8° | 180.0° |
| C09 | C10 | C16 | H19 | 178.7° | 179.7° |
| N11 | C10 | C09 | C08 | 178.4° | 180.0° |
| N11 | C10 | C09 | H10 | 1.6° | 0.0° |
| C10 | N11 | C12 | H12 | 88.4° | 25.3° |
| N11 | C10 | C16 | H19 | 2.0° | 0.0° |
| C20 | C21 | S31 | C22 | 179.2° | 179.8° |
| C20 | C21 | S31 | C24 | 177.1° | 180.0° |
| C20 | C21 | C22 | C23 | 177.7° | 180.0° |
| C21 | C20 | C19 | H20 | 0.9° | 0.0° |
| C20 | C21 | C22 | H21 | 2.3° | 0.1° |
| C21 | C20 | C32 | H34 | 0.0° | 0.0° |
| C27 | C28 | C29 | H28 | 119.7° | 118.3° |
| C27 | C28 | C29 | H29 | 119.6° | 118.4° |
| C28 | C27 | N26 | H26 | 119.9° | 118.5° |
| C28 | C27 | N26 | H27 | 119.9° | 118.6° |
| C27 | C28 | C29 | C30 | 6.4° | 21.9° |
| C28 | C27 | N26 | C30 | 20.0° | 39.2° |
| C28 | C27 | N26 | C25 | 154.9° | 159.7° |
| C28 | C27 | H26 | H27 | 120.3° | 123.1° |
| C27 | C28 | H28 | H29 | 121.1° | 123.3° |
| C27 | C28 | C29 | H30 | 113.0° | 140.8° |
| C27 | C28 | C29 | H31 | 125.9° | 97.0° |
| C29 | C28 | C27 | N26 | 6.4° | 37.4° |
| C28 | C29 | C30 | H30 | 119.5° | 118.9° |
| C28 | C29 | C30 | H31 | 119.5° | 118.9° |
| C28 | C29 | C30 | N26 | 19.7° | 1.2° |
| C29 | C28 | C27 | H26 | 113.4° | 155.8° |
| C29 | C28 | C27 | H27 | 126.3° | 81.1° |
| C29 | C28 | H28 | H29 | 121.0° | 123.2° |
| C28 | C29 | H30 | H31 | 121.5° | 122.2° |
| C28 | C29 | C30 | H32 | 139.2° | 118.1° |
| C28 | C29 | C30 | H33 | 99.8° | 120.6° |
| S31 | C21 | C22 | C23 | 1.4° | 0.2° |
| C21 | S31 | C24 | C23 | 2.1° | 0.3° |
| C21 | S31 | C24 | C25 | 176.9° | 179.9° |
| S31 | C21 | C22 | H21 | 178.6° | 179.8° |
| C22 | C21 | S31 | C24 | 2.1° | 0.3° |
| C21 | C22 | C23 | H21 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | H22 | 179.9° | 179.9° |
| C27 | N26 | C30 | C29 | 22.6° | 25.3° |
| C27 | N26 | C30 | C25 | 134.7° | 120.5° |
| C27 | N26 | C25 | C24 | 93.7° | 72.6° |
| C27 | N26 | C25 | H23 | 146.5° | 47.4° |
| C27 | N26 | C25 | H24 | 26.0° | 167.4° |
| N26 | C27 | H26 | H27 | 120.4° | 123.0° |
| N26 | C27 | C28 | H28 | 113.2° | 81.0° |
| N26 | C27 | C28 | H29 | 126.1° | 155.8° |
| C27 | N26 | C30 | H32 | 142.1° | 94.0° |
| C27 | N26 | C30 | H33 | 96.9° | 144.7° |
| S31 | C24 | C23 | C22 | 1.5° | 0.3° |
| S31 | C24 | C25 | N26 | 70.5° | 89.8° |
| S31 | C24 | C23 | C25 | 178.9° | 179.8° |
| S31 | C24 | C23 | H22 | 178.5° | 179.8° |
| S31 | C24 | C25 | H23 | 169.7° | 30.2° |
| S31 | C24 | C25 | H24 | 49.2° | 150.3° |
| C29 | C30 | N26 | H32 | 119.5° | 119.3° |
| C29 | C30 | N26 | H33 | 119.5° | 119.4° |
| C29 | C30 | N26 | C25 | 157.3° | 145.8° |
| C30 | C29 | C28 | H28 | 126.1° | 96.4° |
| C30 | C29 | C28 | H29 | 113.2° | 140.3° |
| C30 | C29 | H30 | H31 | 121.5° | 122.1° |
| C29 | C30 | H32 | H33 | 121.4° | 121.2° |
| C22 | C23 | C24 | H22 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 177.4° | 180.0° |
| C30 | N26 | C25 | C24 | 136.5° | 170.0° |
| C30 | N26 | C25 | H23 | 16.8° | 70.0° |
| C30 | N26 | C25 | H24 | 103.7° | 50.1° |
| C30 | N26 | C27 | H26 | 99.9° | 157.6° |
| C30 | N26 | C27 | H27 | 139.9° | 79.4° |
| N26 | C30 | C29 | H30 | 99.7° | 117.7° |
| N26 | C30 | C29 | H31 | 139.2° | 120.1° |
| N26 | C30 | H32 | H33 | 121.5° | 121.2° |
| N26 | C25 | C24 | C23 | 108.2° | 89.9° |
| N26 | C25 | C24 | H23 | 119.7° | 120.0° |
| N26 | C25 | C24 | H24 | 119.7° | 120.0° |
| N26 | C25 | H23 | H24 | 120.7° | 120.0° |
| C25 | N26 | C27 | H26 | 35.1° | 81.9° |
| C25 | N26 | C27 | H27 | 85.2° | 41.1° |
| C25 | N26 | C30 | H32 | 83.2° | 26.5° |
| C25 | N26 | C30 | H33 | 37.7° | 94.8° |
| C24 | C23 | C22 | H21 | 179.9° | 179.9° |
| C23 | C24 | C25 | H23 | 11.5° | 150.0° |
| C23 | C24 | C25 | H24 | 132.0° | 30.0° |
| C25 | C24 | C23 | H22 | 2.6° | 0.1° |
| C24 | C25 | H23 | H24 | 120.8° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 60.1° | 60.0° |
| H2 | C01 | C02 | H4 | 179.9° | 60.0° |
| H3 | C01 | C02 | H4 | 59.9° | 180.0° |
| H4 | C02 | N03 | H5 | 137.5° | 145.0° |
| H6 | C07 | H7 | H8 | 120.0° | 120.0° |
| H9 | C08 | C09 | H10 | 0.5° | 0.0° |
| H11 | N11 | C12 | H12 | 149.0° | 154.7° |
| H12 | C12 | C13 | H13 | 4.4° | 107.5° |
| H12 | C12 | C13 | H14 | 123.7° | 23.7° |
| H12 | C12 | C15 | H17 | 123.4° | 23.8° |
| H12 | C12 | C15 | H18 | 4.8° | 107.7° |
| H13 | C13 | N14 | H15 | 132.6° | 26.1° |
| H14 | C13 | N14 | H15 | 4.4° | 157.4° |
| H15 | N14 | C15 | H17 | 4.4° | 157.5° |
| H15 | N14 | C15 | H18 | 132.5° | 26.1° |
| H21 | C22 | C23 | H22 | 0.1° | 0.0° |
| H26 | C27 | C28 | H28 | 126.9° | 37.5° |
| H26 | C27 | C28 | H29 | 6.2° | 85.8° |
| H27 | C27 | C28 | H28 | 6.7° | 160.5° |
| H27 | C27 | C28 | H29 | 114.1° | 37.3° |
| H28 | C28 | C29 | H30 | 6.6° | 22.4° |
| H28 | C28 | C29 | H31 | 114.4° | 144.7° |
| H29 | C28 | C29 | H30 | 127.3° | 100.8° |
| H29 | C28 | C29 | H31 | 6.3° | 21.5° |
| H30 | C29 | C30 | H32 | 19.8° | 123.0° |
| H30 | C29 | C30 | H33 | 140.7° | 1.7° |
| H31 | C29 | C30 | H32 | 101.3° | 0.8° |
| H31 | C29 | C30 | H33 | 19.7° | 120.5° |
| H34 | C32 | C33 | H35 | 2.8° | 0.0° |
| H35 | C33 | C34 | H36 | 0.1° | 0.2° |
