8V9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | S02 | sing | 1.81Å | 1.77Å | |
| O06 | C29 | doub | 1.21Å | 1.20Å | |
| C27 | C24 | doub | 1.38Å | 1.54Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.33Å | Aromatic |
| C33 | C35 | doub | 1.38Å | 1.55Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.34Å | Aromatic |
| C30 | C29 | sing | 1.51Å | 1.57Å | |
| C30 | C32 | sing | 1.51Å | 1.56Å | |
| C29 | N04 | sing | 1.35Å | 1.45Å | |
| C24 | C20 | sing | 1.38Å | 1.31Å | Aromatic |
| C28 | C26 | doub | 1.38Å | 1.51Å | Aromatic |
| C35 | C37 | sing | 1.39Å | 1.32Å | Aromatic |
| C32 | C34 | doub | 1.38Å | 1.54Å | Aromatic |
| S02 | C25 | sing | 1.81Å | 1.75Å | |
| N04 | C22 | sing | 1.47Å | 1.43Å | |
| C22 | C25 | sing | 1.53Å | 1.50Å | |
| C22 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | C17 | sing | 1.51Å | 1.58Å | |
| C20 | C23 | doub | 1.38Å | 1.53Å | Aromatic |
| C37 | O07 | sing | 1.36Å | 1.42Å | |
| C37 | C36 | doub | 1.39Å | 1.55Å | Aromatic |
| C26 | C23 | sing | 1.38Å | 1.34Å | Aromatic |
| N03 | C21 | sing | 1.35Å | 1.47Å | |
| N03 | C14 | sing | 1.46Å | 1.45Å | |
| C34 | C36 | sing | 1.38Å | 1.34Å | Aromatic |
| C17 | C14 | sing | 1.53Å | 1.53Å | |
| C21 | O05 | doub | 1.21Å | 1.19Å | |
| C14 | C13 | sing | 1.53Å | 1.56Å | |
| O03 | C13 | sing | 1.43Å | 1.37Å | |
| C13 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | O04 | doub | 1.21Å | 1.20Å | |
| C12 | N01 | sing | 1.35Å | 1.47Å | |
| C18 | C19 | doub | 1.38Å | 1.36Å | Aromatic |
| C18 | C15 | sing | 1.38Å | 1.26Å | Aromatic |
| C19 | C16 | sing | 1.38Å | 1.50Å | Aromatic |
| C15 | C09 | doub | 1.38Å | 1.35Å | Aromatic |
| N01 | C04 | sing | 1.48Å | 1.50Å | |
| N01 | C01 | sing | 1.46Å | 1.45Å | |
| C04 | S01 | sing | 1.84Å | 1.81Å | |
| C16 | C11 | doub | 1.38Å | 1.61Å | Aromatic |
| C09 | C11 | sing | 1.38Å | 1.46Å | Aromatic |
| C09 | C03 | sing | 1.51Å | 1.67Å | |
| C01 | C05 | sing | 1.51Å | 1.54Å | |
| C01 | C02 | sing | 1.54Å | 1.55Å | |
| O02 | C05 | doub | 1.21Å | 1.18Å | |
| C05 | N02 | sing | 1.35Å | 1.45Å | |
| S01 | C02 | sing | 1.84Å | 1.84Å | |
| C11 | C10 | sing | 1.51Å | 1.41Å | |
| C07 | C02 | sing | 1.53Å | 1.54Å | |
| N02 | C03 | sing | 1.47Å | 1.37Å | |
| C02 | C08 | sing | 1.53Å | 1.55Å | |
| C03 | C06 | sing | 1.54Å | 1.49Å | |
| C10 | C06 | sing | 1.54Å | 1.35Å | |
| O01 | C06 | sing | 1.43Å | 1.52Å | |
| C34 | H1 | sing | 1.08Å | 1.08Å | |
| C35 | H2 | sing | 1.08Å | 1.08Å | |
| C36 | H3 | sing | 1.08Å | 1.08Å | |
| C27 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C30 | H6 | sing | 1.09Å | 1.10Å | |
| C30 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| O01 | H10 | sing | 0.97Å | 0.95Å | |
| O03 | H11 | sing | 0.97Å | 0.95Å | |
| O07 | H12 | sing | 0.97Å | 0.95Å | |
| N02 | H13 | sing | 0.97Å | 1.00Å | |
| N03 | H14 | sing | 0.97Å | 1.00Å | |
| N04 | H15 | sing | 0.97Å | 1.00Å | |
| C01 | H16 | sing | 1.09Å | 1.10Å | |
| C03 | H17 | sing | 1.09Å | 1.10Å | |
| C04 | H18 | sing | 1.09Å | 1.10Å | |
| C04 | H19 | sing | 1.09Å | 1.10Å | |
| C06 | H20 | sing | 1.09Å | 1.10Å | |
| C07 | H21 | sing | 1.09Å | 1.10Å | |
| C07 | H22 | sing | 1.09Å | 1.10Å | |
| C07 | H23 | sing | 1.09Å | 1.10Å | |
| C08 | H24 | sing | 1.09Å | 1.10Å | |
| C08 | H25 | sing | 1.09Å | 1.10Å | |
| C08 | H26 | sing | 1.09Å | 1.10Å | |
| C13 | H27 | sing | 1.09Å | 1.10Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| C15 | H29 | sing | 1.08Å | 1.08Å | |
| C16 | H30 | sing | 1.08Å | 1.08Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.08Å | 1.08Å | |
| C19 | H34 | sing | 1.08Å | 1.08Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.08Å | 1.08Å | |
| C24 | H37 | sing | 1.08Å | 1.08Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.08Å | 1.08Å | |
| C31 | H41 | sing | 1.09Å | 1.10Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| C31 | H43 | sing | 1.09Å | 1.10Å | |
| C33 | H44 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | S02 | C25 | 111.3° | 103.0° |
| S02 | C31 | H41 | 109.5° | 109.4° |
| S02 | C31 | H42 | 109.5° | 109.5° |
| S02 | C31 | H43 | 109.5° | 109.5° |
| O06 | C29 | C30 | 123.1° | 120.0° |
| O06 | C29 | N04 | 118.9° | 120.0° |
| C24 | C27 | C28 | 119.7° | 120.0° |
| C27 | C24 | C20 | 119.9° | 120.0° |
| C24 | C27 | H4 | 120.2° | 120.0° |
| C27 | C24 | H37 | 120.1° | 120.0° |
| C27 | C28 | C26 | 120.5° | 120.0° |
| C28 | C27 | H4 | 120.1° | 120.0° |
| C27 | C28 | H5 | 119.7° | 120.0° |
| C35 | C33 | C32 | 120.0° | 120.0° |
| C33 | C35 | C37 | 120.3° | 119.9° |
| C33 | C35 | H2 | 119.8° | 120.0° |
| C35 | C33 | H44 | 120.0° | 120.0° |
| C33 | C32 | C30 | 119.8° | 119.9° |
| C33 | C32 | C34 | 119.6° | 120.1° |
| C32 | C33 | H44 | 120.0° | 120.0° |
| C29 | C30 | C32 | 111.2° | 109.5° |
| C30 | C29 | N04 | 118.0° | 120.0° |
| C29 | C30 | H6 | 109.0° | 109.5° |
| C29 | C30 | H7 | 109.1° | 109.5° |
| C30 | C32 | C34 | 120.6° | 119.9° |
| C32 | C30 | H6 | 109.1° | 109.4° |
| C32 | C30 | H7 | 109.0° | 109.5° |
| C29 | N04 | C22 | 118.6° | 120.0° |
| C29 | N04 | H15 | 120.7° | 120.0° |
| C24 | C20 | C17 | 118.8° | 120.0° |
| C24 | C20 | C23 | 120.6° | 120.0° |
| C20 | C24 | H37 | 120.1° | 120.0° |
| C28 | C26 | C23 | 120.0° | 120.0° |
| C26 | C28 | H5 | 119.8° | 120.0° |
| C28 | C26 | H40 | 120.0° | 120.0° |
| C35 | C37 | O07 | 119.7° | 120.0° |
| C35 | C37 | C36 | 119.7° | 119.9° |
| C37 | C35 | H2 | 119.9° | 120.1° |
| C32 | C34 | C36 | 120.1° | 120.1° |
| C32 | C34 | H1 | 120.0° | 120.0° |
| S02 | C25 | C22 | 111.9° | 109.5° |
| S02 | C25 | H38 | 108.9° | 109.5° |
| S02 | C25 | H39 | 108.9° | 109.5° |
| N04 | C22 | C25 | 109.4° | 109.5° |
| N04 | C22 | C21 | 115.0° | 109.5° |
| C22 | N04 | H15 | 120.7° | 120.0° |
| N04 | C22 | H35 | 112.0° | 109.4° |
| C25 | C22 | C21 | 98.2° | 109.5° |
| C25 | C22 | H35 | 110.9° | 109.4° |
| C22 | C25 | H38 | 108.8° | 109.5° |
| C22 | C25 | H39 | 108.9° | 109.4° |
| C22 | C21 | N03 | 114.3° | 120.1° |
| C22 | C21 | O05 | 122.0° | 120.0° |
| C21 | C22 | H35 | 110.6° | 109.5° |
| C17 | C20 | C23 | 120.5° | 120.0° |
| C20 | C17 | C14 | 108.1° | 109.5° |
| C20 | C17 | H31 | 109.8° | 109.5° |
| C20 | C17 | H32 | 109.8° | 109.5° |
| C20 | C23 | C26 | 119.3° | 120.0° |
| C20 | C23 | H36 | 120.3° | 120.0° |
| O07 | C37 | C36 | 120.5° | 120.0° |
| C37 | O07 | H12 | 109.5° | 114.0° |
| C37 | C36 | C34 | 120.2° | 119.9° |
| C37 | C36 | H3 | 119.9° | 120.0° |
| C26 | C23 | H36 | 120.4° | 120.0° |
| C23 | C26 | H40 | 120.0° | 120.0° |
| C21 | N03 | C14 | 121.3° | 120.0° |
| N03 | C21 | O05 | 123.1° | 120.0° |
| C21 | N03 | H14 | 119.3° | 120.0° |
| N03 | C14 | C17 | 112.1° | 109.5° |
| N03 | C14 | C13 | 100.2° | 109.5° |
| C14 | N03 | H14 | 119.4° | 120.0° |
| N03 | C14 | H28 | 111.5° | 109.4° |
| C36 | C34 | H1 | 119.9° | 119.9° |
| C34 | C36 | H3 | 119.9° | 120.1° |
| C17 | C14 | C13 | 112.3° | 109.5° |
| C17 | C14 | H28 | 110.3° | 109.5° |
| C14 | C17 | H31 | 109.8° | 109.4° |
| C14 | C17 | H32 | 109.8° | 109.5° |
| C14 | C13 | O03 | 113.2° | 109.4° |
| C14 | C13 | C12 | 108.8° | 109.5° |
| C14 | C13 | H27 | 107.6° | 109.4° |
| C13 | C14 | H28 | 110.0° | 109.5° |
| O03 | C13 | C12 | 109.5° | 109.5° |
| C13 | O03 | H11 | 109.5° | 114.0° |
| O03 | C13 | H27 | 110.0° | 109.5° |
| C13 | C12 | O04 | 122.7° | 120.0° |
| C13 | C12 | N01 | 117.2° | 120.0° |
| C12 | C13 | H27 | 107.7° | 109.5° |
| O04 | C12 | N01 | 120.1° | 120.0° |
| C12 | N01 | C04 | 127.2° | 122.4° |
| C12 | N01 | C01 | 122.9° | 122.4° |
| C19 | C18 | C15 | 129.2° | 119.9° |
| C18 | C19 | C16 | 115.2° | 119.9° |
| C19 | C18 | H33 | 115.4° | 120.0° |
| C18 | C19 | H34 | 122.4° | 120.1° |
| C18 | C15 | C09 | 125.5° | 120.2° |
| C18 | C15 | H29 | 117.3° | 119.9° |
| C15 | C18 | H33 | 115.4° | 120.0° |
| C19 | C16 | C11 | 115.7° | 120.2° |
| C19 | C16 | H30 | 122.1° | 119.9° |
| C16 | C19 | H34 | 122.4° | 120.0° |
| C15 | C09 | C11 | 118.3° | 119.8° |
| C15 | C09 | C03 | 138.5° | 130.4° |
| C09 | C15 | H29 | 117.3° | 119.9° |
| C04 | N01 | C01 | 109.7° | 115.2° |
| N01 | C04 | S01 | 101.8° | 102.6° |
| N01 | C04 | H18 | 111.4° | 110.8° |
| N01 | C04 | H19 | 111.4° | 110.8° |
| N01 | C01 | C05 | 114.4° | 108.7° |
| N01 | C01 | C02 | 103.7° | 113.2° |
| N01 | C01 | H16 | 108.9° | 108.7° |
| C04 | S01 | C02 | 95.7° | 93.9° |
| S01 | C04 | H18 | 111.3° | 110.7° |
| S01 | C04 | H19 | 111.3° | 110.8° |
| C16 | C11 | C09 | 116.1° | 119.9° |
| C16 | C11 | C10 | 140.3° | 130.4° |
| C11 | C16 | H30 | 122.2° | 119.9° |
| C11 | C09 | C03 | 103.2° | 109.8° |
| C09 | C11 | C10 | 103.6° | 109.7° |
| C09 | C03 | N02 | 109.0° | 110.3° |
| C09 | C03 | C06 | 102.9° | 105.2° |
| C09 | C03 | H17 | 108.8° | 110.4° |
| C05 | C01 | C02 | 114.0° | 108.8° |
| C01 | C05 | O02 | 123.3° | 119.9° |
| C01 | C05 | N02 | 116.7° | 120.0° |
| C05 | C01 | H16 | 107.8° | 108.7° |
| C01 | C02 | S01 | 102.7° | 101.3° |
| C01 | C02 | C07 | 108.5° | 111.1° |
| C01 | C02 | C08 | 114.4° | 111.1° |
| C02 | C01 | H16 | 107.8° | 108.6° |
| O02 | C05 | N02 | 119.9° | 120.1° |
| C05 | N02 | C03 | 121.7° | 120.0° |
| C05 | N02 | H13 | 119.1° | 120.0° |
| S01 | C02 | C07 | 108.5° | 111.1° |
| S01 | C02 | C08 | 110.0° | 111.0° |
| C11 | C10 | C06 | 119.2° | 105.2° |
| C11 | C10 | H8 | 107.0° | 110.3° |
| C11 | C10 | H9 | 107.0° | 110.4° |
| C07 | C02 | C08 | 112.2° | 110.9° |
| C02 | C07 | H21 | 109.5° | 109.5° |
| C02 | C07 | H22 | 109.5° | 109.4° |
| C02 | C07 | H23 | 109.5° | 109.4° |
| N02 | C03 | C06 | 110.9° | 110.3° |
| C03 | N02 | H13 | 119.1° | 120.0° |
| N02 | C03 | H17 | 113.3° | 110.3° |
| C02 | C08 | H24 | 109.5° | 109.5° |
| C02 | C08 | H25 | 109.5° | 109.4° |
| C02 | C08 | H26 | 109.4° | 109.5° |
| C03 | C06 | C10 | 100.7° | 102.4° |
| C03 | C06 | O01 | 109.3° | 110.9° |
| C06 | C03 | H17 | 111.3° | 110.3° |
| C03 | C06 | H20 | 111.1° | 111.0° |
| C10 | C06 | O01 | 111.3° | 110.8° |
| C06 | C10 | H8 | 107.0° | 110.3° |
| C06 | C10 | H9 | 107.0° | 110.3° |
| C10 | C06 | H20 | 113.4° | 110.8° |
| C06 | O01 | H10 | 109.5° | 114.0° |
| O01 | C06 | H20 | 110.7° | 110.7° |
| H6 | C30 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 110.3° |
| H18 | C04 | H19 | 109.5° | 110.9° |
| H21 | C07 | H22 | 109.5° | 109.5° |
| H21 | C07 | H23 | 109.5° | 109.5° |
| H22 | C07 | H23 | 109.4° | 109.5° |
| H24 | C08 | H25 | 109.5° | 109.4° |
| H24 | C08 | H26 | 109.5° | 109.4° |
| H25 | C08 | H26 | 109.5° | 109.5° |
| H31 | C17 | H32 | 109.4° | 109.5° |
| H38 | C25 | H39 | 109.5° | 109.4° |
| H41 | C31 | H42 | 109.4° | 109.5° |
| H41 | C31 | H43 | 109.4° | 109.4° |
| H42 | C31 | H43 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | S02 | C25 | C22 | 53.8° | 180.0° |
| C31 | S02 | C25 | H38 | 66.5° | 60.0° |
| C31 | S02 | C25 | H39 | 174.2° | 60.0° |
| S02 | C31 | H41 | H42 | 120.0° | 120.0° |
| S02 | C31 | H41 | H43 | 120.0° | 119.9° |
| S02 | C31 | H42 | H43 | 120.0° | 120.0° |
| O06 | C29 | C30 | N04 | 179.6° | 180.0° |
| O06 | C29 | C30 | C32 | 59.5° | 0.0° |
| O06 | C29 | N04 | C22 | 0.0° | 0.0° |
| O06 | C29 | C30 | H6 | 179.8° | 119.9° |
| O06 | C29 | C30 | H7 | 60.7° | 120.0° |
| O06 | C29 | N04 | H15 | 180.0° | 179.9° |
| C24 | C27 | C28 | H4 | 180.0° | 179.7° |
| C27 | C24 | C20 | H37 | 180.0° | 179.9° |
| C24 | C27 | C28 | C26 | 0.4° | 0.0° |
| C27 | C24 | C20 | C17 | 180.0° | 180.0° |
| C27 | C24 | C20 | C23 | 0.3° | 0.1° |
| C24 | C27 | C28 | H5 | 179.5° | 180.0° |
| C28 | C27 | C24 | C20 | 0.4° | 0.0° |
| C27 | C28 | C26 | H5 | 180.0° | 180.0° |
| C27 | C28 | C26 | C23 | 0.5° | 0.0° |
| C28 | C27 | C24 | H37 | 179.6° | 180.0° |
| C27 | C28 | C26 | H40 | 179.5° | 179.9° |
| C35 | C33 | C32 | H44 | 180.0° | 179.2° |
| C35 | C33 | C32 | C30 | 179.8° | 179.5° |
| C33 | C35 | C37 | H2 | 180.0° | 179.4° |
| C35 | C33 | C32 | C34 | 0.2° | 0.5° |
| C33 | C35 | C37 | O07 | 179.6° | 179.4° |
| C33 | C35 | C37 | C36 | 0.1° | 0.5° |
| C33 | C32 | C30 | C29 | 71.6° | 89.9° |
| C33 | C32 | C30 | C34 | 179.6° | 179.9° |
| C32 | C33 | C35 | C37 | 0.1° | 0.8° |
| C33 | C32 | C34 | C36 | 0.1° | 0.1° |
| C33 | C32 | C34 | H1 | 180.0° | 179.7° |
| C32 | C33 | C35 | H2 | 179.9° | 179.8° |
| C33 | C32 | C30 | H6 | 168.2° | 30.0° |
| C33 | C32 | C30 | H7 | 48.7° | 150.1° |
| C29 | C30 | C32 | H6 | 120.2° | 120.0° |
| C29 | C30 | C32 | H7 | 120.3° | 120.0° |
| C29 | C30 | C32 | C34 | 108.9° | 90.0° |
| C30 | C29 | N04 | C22 | 179.6° | 180.0° |
| C29 | C30 | H6 | H7 | 119.2° | 120.0° |
| C30 | C29 | N04 | H15 | 0.4° | 0.1° |
| C32 | C30 | C29 | N04 | 120.9° | 180.0° |
| C30 | C32 | C34 | C36 | 179.6° | 180.0° |
| C30 | C32 | C34 | H1 | 0.4° | 0.3° |
| C32 | C30 | H6 | H7 | 119.2° | 120.0° |
| C30 | C32 | C33 | H44 | 0.2° | 0.2° |
| C29 | N04 | C22 | H15 | 180.0° | 179.9° |
| C29 | N04 | C22 | C25 | 172.6° | 84.9° |
| C29 | N04 | C22 | C21 | 78.1° | 155.0° |
| N04 | C29 | C30 | H6 | 0.6° | 60.1° |
| N04 | C29 | C30 | H7 | 118.9° | 60.0° |
| C29 | N04 | C22 | H35 | 49.2° | 35.0° |
| C24 | C20 | C17 | C23 | 179.7° | 179.9° |
| C24 | C20 | C23 | C26 | 0.3° | 0.1° |
| C24 | C20 | C17 | C14 | 82.4° | 89.9° |
| C20 | C24 | C27 | H4 | 179.6° | 179.8° |
| C24 | C20 | C17 | H31 | 157.8° | 150.1° |
| C24 | C20 | C17 | H32 | 37.4° | 30.1° |
| C24 | C20 | C23 | H36 | 179.7° | 180.0° |
| C28 | C26 | C23 | C20 | 0.4° | 0.1° |
| C28 | C26 | C23 | H40 | 180.0° | 179.9° |
| C26 | C28 | C27 | H4 | 179.6° | 179.7° |
| C28 | C26 | C23 | H36 | 179.6° | 180.0° |
| C35 | C37 | O07 | C36 | 179.7° | 180.0° |
| C35 | C37 | C36 | C34 | 0.3° | 0.0° |
| C35 | C37 | C36 | H3 | 179.7° | 180.0° |
| C35 | C37 | O07 | H12 | 180.0° | 90.0° |
| C37 | C35 | C33 | H44 | 179.9° | 180.0° |
| C32 | C34 | C36 | C37 | 0.2° | 0.3° |
| C32 | C34 | C36 | H1 | 180.0° | 179.7° |
| C32 | C34 | C36 | H3 | 179.8° | 179.7° |
| C34 | C32 | C30 | H6 | 11.4° | 150.0° |
| C34 | C32 | C30 | H7 | 130.9° | 30.0° |
| C34 | C32 | C33 | H44 | 179.8° | 179.7° |
| S02 | C25 | C22 | N04 | 64.4° | 60.0° |
| S02 | C25 | C22 | H38 | 120.4° | 120.0° |
| S02 | C25 | C22 | H39 | 120.4° | 120.0° |
| S02 | C25 | C22 | C21 | 175.5° | 180.0° |
| S02 | C25 | C22 | H35 | 59.7° | 60.0° |
| S02 | C25 | H38 | H39 | 118.9° | 120.0° |
| C25 | S02 | C31 | H41 | 180.0° | 60.0° |
| C25 | S02 | C31 | H42 | 60.0° | 60.0° |
| C25 | S02 | C31 | H43 | 60.0° | 180.0° |
| N04 | C22 | C25 | C21 | 120.2° | 120.0° |
| N04 | C22 | C25 | H35 | 124.1° | 119.9° |
| N04 | C22 | C21 | H35 | 128.1° | 120.0° |
| N04 | C22 | C21 | N03 | 152.5° | 180.0° |
| N04 | C22 | C21 | O05 | 35.3° | 0.0° |
| N04 | C22 | C25 | H38 | 175.2° | 180.0° |
| N04 | C22 | C25 | H39 | 56.0° | 60.1° |
| C25 | C22 | C21 | H35 | 116.1° | 120.0° |
| C25 | C22 | C21 | N03 | 91.6° | 60.0° |
| C25 | C22 | C21 | O05 | 80.6° | 120.1° |
| C25 | C22 | N04 | H15 | 7.4° | 94.9° |
| C22 | C25 | H38 | H39 | 118.9° | 119.9° |
| C22 | C21 | N03 | O05 | 172.1° | 180.0° |
| C22 | C21 | N03 | C14 | 172.6° | 179.9° |
| C22 | C21 | N03 | H14 | 7.4° | 0.0° |
| C21 | C22 | N04 | H15 | 101.9° | 25.1° |
| C21 | C22 | C25 | H38 | 55.1° | 60.0° |
| C21 | C22 | C25 | H39 | 64.2° | 60.0° |
| C17 | C20 | C23 | C26 | 180.0° | 180.0° |
| C20 | C17 | C14 | N03 | 77.8° | 65.0° |
| C20 | C17 | C14 | H31 | 119.8° | 120.0° |
| C20 | C17 | C14 | H32 | 119.8° | 120.0° |
| C20 | C17 | C14 | C13 | 170.3° | 175.0° |
| C20 | C17 | C14 | H28 | 47.2° | 55.0° |
| C20 | C17 | H31 | H32 | 120.6° | 120.0° |
| C17 | C20 | C23 | H36 | 0.1° | 0.1° |
| C17 | C20 | C24 | H37 | 0.0° | 0.1° |
| C20 | C23 | C26 | H36 | 180.0° | 179.9° |
| C23 | C20 | C17 | C14 | 97.4° | 89.9° |
| C23 | C20 | C17 | H31 | 22.4° | 30.0° |
| C23 | C20 | C17 | H32 | 142.8° | 150.1° |
| C23 | C20 | C24 | H37 | 179.7° | 180.0° |
| C20 | C23 | C26 | H40 | 179.6° | 179.9° |
| O07 | C37 | C36 | C34 | 179.4° | 179.9° |
| O07 | C37 | C35 | H2 | 0.4° | 0.0° |
| O07 | C37 | C36 | H3 | 0.6° | 0.0° |
| C37 | C36 | C34 | H3 | 180.0° | 180.0° |
| C37 | C36 | C34 | H1 | 179.8° | 180.0° |
| C36 | C37 | C35 | H2 | 179.9° | 180.0° |
| C36 | C37 | O07 | H12 | 0.3° | 90.0° |
| C23 | C26 | C28 | H5 | 179.5° | 180.0° |
| C21 | N03 | C14 | H14 | 180.0° | 179.9° |
| C21 | N03 | C14 | C17 | 148.2° | 85.0° |
| C21 | N03 | C14 | C13 | 92.5° | 155.0° |
| C21 | N03 | C14 | H28 | 23.9° | 35.0° |
| N03 | C21 | C22 | H35 | 24.4° | 60.0° |
| N03 | C14 | C17 | C13 | 111.9° | 120.0° |
| N03 | C14 | C17 | H28 | 125.0° | 119.9° |
| C14 | N03 | C21 | O05 | 0.5° | 0.0° |
| N03 | C14 | C13 | H28 | 117.5° | 119.9° |
| N03 | C14 | C13 | O03 | 70.5° | 65.1° |
| N03 | C14 | C13 | C12 | 167.6° | 175.0° |
| N03 | C14 | C13 | H27 | 51.3° | 55.0° |
| N03 | C14 | C17 | H31 | 162.4° | 55.0° |
| N03 | C14 | C17 | H32 | 42.0° | 175.0° |
| C17 | C14 | C13 | H28 | 123.3° | 120.0° |
| C17 | C14 | C13 | O03 | 48.6° | 55.0° |
| C17 | C14 | C13 | C12 | 73.3° | 65.0° |
| C17 | C14 | N03 | H14 | 31.8° | 95.0° |
| C17 | C14 | C13 | H27 | 170.4° | 175.0° |
| C14 | C17 | H31 | H32 | 120.6° | 120.0° |
| O05 | C21 | N03 | H14 | 179.5° | 179.9° |
| O05 | C21 | C22 | H35 | 163.3° | 120.0° |
| C14 | C13 | O03 | C12 | 121.5° | 120.0° |
| C14 | C13 | O03 | H27 | 120.4° | 120.0° |
| C14 | C13 | C12 | H27 | 116.3° | 120.0° |
| C14 | C13 | C12 | O04 | 98.6° | 115.0° |
| C14 | C13 | C12 | N01 | 79.3° | 65.0° |
| C14 | C13 | O03 | H11 | 111.1° | 60.0° |
| C13 | C14 | N03 | H14 | 87.5° | 25.1° |
| C13 | C14 | C17 | H31 | 50.6° | 65.0° |
| C13 | C14 | C17 | H32 | 69.8° | 55.0° |
| O03 | C13 | C12 | H27 | 119.5° | 120.1° |
| O03 | C13 | C12 | O04 | 25.6° | 5.0° |
| O03 | C13 | C12 | N01 | 156.5° | 175.1° |
| O03 | C13 | C14 | H28 | 172.0° | 175.0° |
| C13 | C12 | O04 | N01 | 177.9° | 180.0° |
| C13 | C12 | N01 | C04 | 4.1° | 0.1° |
| C13 | C12 | N01 | C01 | 178.3° | 180.0° |
| C12 | C13 | O03 | H11 | 10.4° | 60.0° |
| C12 | C13 | C14 | H28 | 50.1° | 55.0° |
| O04 | C12 | N01 | C04 | 177.9° | 180.0° |
| O04 | C12 | N01 | C01 | 3.7° | 0.0° |
| O04 | C12 | C13 | H27 | 145.1° | 125.0° |
| C12 | N01 | C04 | C01 | 174.9° | 179.9° |
| C12 | N01 | C04 | S01 | 132.7° | 155.2° |
| C12 | N01 | C01 | C05 | 116.5° | 60.1° |
| C12 | N01 | C01 | C02 | 118.7° | 178.9° |
| C12 | N01 | C01 | H16 | 4.2° | 58.1° |
| C12 | N01 | C04 | H18 | 14.0° | 86.6° |
| C12 | N01 | C04 | H19 | 108.5° | 36.9° |
| N01 | C12 | C13 | H27 | 37.0° | 55.0° |
| C19 | C18 | C15 | H33 | 180.0° | 179.9° |
| C18 | C19 | C16 | H34 | 180.0° | 180.0° |
| C19 | C18 | C15 | C09 | 1.8° | 0.1° |
| C18 | C19 | C16 | C11 | 0.3° | 0.0° |
| C19 | C18 | C15 | H29 | 178.2° | 180.0° |
| C18 | C19 | C16 | H30 | 179.7° | 180.0° |
| C15 | C18 | C19 | C16 | 1.0° | 0.0° |
| C18 | C15 | C09 | H29 | 180.0° | 180.0° |
| C18 | C15 | C09 | C11 | 1.8° | 0.1° |
| C18 | C15 | C09 | C03 | 179.4° | 180.0° |
| C15 | C18 | C19 | H34 | 179.0° | 180.0° |
| C19 | C16 | C11 | H30 | 180.0° | 180.0° |
| C19 | C16 | C11 | C09 | 0.5° | 0.0° |
| C19 | C16 | C11 | C10 | 179.2° | 180.0° |
| C16 | C19 | C18 | H33 | 179.0° | 179.9° |
| C15 | C09 | C11 | C16 | 1.1° | 0.0° |
| C15 | C09 | C11 | C03 | 178.4° | 179.9° |
| C15 | C09 | C11 | C10 | 178.7° | 180.0° |
| C15 | C09 | C03 | N02 | 42.3° | 78.4° |
| C15 | C09 | C03 | C06 | 160.1° | 162.8° |
| C15 | C09 | C03 | H17 | 81.8° | 43.8° |
| C09 | C15 | C18 | H33 | 178.2° | 180.0° |
| N01 | C04 | S01 | H18 | 118.8° | 118.3° |
| N01 | C04 | S01 | H19 | 118.8° | 118.3° |
| C04 | N01 | C01 | C05 | 68.4° | 119.9° |
| C04 | N01 | C01 | C02 | 56.4° | 1.1° |
| N01 | C04 | S01 | C02 | 13.0° | 33.4° |
| C04 | N01 | C01 | H16 | 170.9° | 121.8° |
| N01 | C04 | H18 | H19 | 123.6° | 123.4° |
| C01 | N01 | C04 | S01 | 42.1° | 24.8° |
| N01 | C01 | C05 | C02 | 119.2° | 123.6° |
| N01 | C01 | C05 | H16 | 121.3° | 118.3° |
| N01 | C01 | C02 | H16 | 115.3° | 120.9° |
| N01 | C01 | C05 | O02 | 44.3° | 18.5° |
| N01 | C01 | C05 | N02 | 139.0° | 161.5° |
| N01 | C01 | C02 | S01 | 41.2° | 23.1° |
| N01 | C01 | C02 | C07 | 73.6° | 141.1° |
| N01 | C01 | C02 | C08 | 160.4° | 94.9° |
| C01 | N01 | C04 | H18 | 160.9° | 93.5° |
| C01 | N01 | C04 | H19 | 76.6° | 143.0° |
| C04 | S01 | C02 | C01 | 15.8° | 32.2° |
| C04 | S01 | C02 | C07 | 98.9° | 150.3° |
| C04 | S01 | C02 | C08 | 138.0° | 85.8° |
| S01 | C04 | H18 | H19 | 123.5° | 123.4° |
| C16 | C11 | C09 | C10 | 179.8° | 180.0° |
| C16 | C11 | C09 | C03 | 179.5° | 179.9° |
| C16 | C11 | C10 | C06 | 157.0° | 162.8° |
| C16 | C11 | C10 | H8 | 81.6° | 78.3° |
| C16 | C11 | C10 | H9 | 35.7° | 43.8° |
| C11 | C16 | C19 | H34 | 179.7° | 180.0° |
| C11 | C09 | C03 | N02 | 135.6° | 101.7° |
| C11 | C09 | C03 | C06 | 17.8° | 17.1° |
| C09 | C11 | C10 | C06 | 22.7° | 17.2° |
| C09 | C11 | C10 | H8 | 98.7° | 101.7° |
| C09 | C11 | C10 | H9 | 144.0° | 136.2° |
| C11 | C09 | C03 | H17 | 100.4° | 136.1° |
| C11 | C09 | C15 | H29 | 178.2° | 180.0° |
| C09 | C11 | C16 | H30 | 179.6° | 180.0° |
| C09 | C03 | N02 | C05 | 87.6° | 89.3° |
| C03 | C09 | C11 | C10 | 0.3° | 0.0° |
| C09 | C03 | N02 | C06 | 112.6° | 115.7° |
| C09 | C03 | N02 | H17 | 121.4° | 122.2° |
| C09 | C03 | C06 | H17 | 116.4° | 119.1° |
| C09 | C03 | C06 | C10 | 28.5° | 26.3° |
| C09 | C03 | C06 | O01 | 88.7° | 144.5° |
| C09 | C03 | N02 | H13 | 92.4° | 90.7° |
| C09 | C03 | C06 | H20 | 148.9° | 92.0° |
| C03 | C09 | C15 | H29 | 0.6° | 0.1° |
| C05 | C01 | C02 | H16 | 119.6° | 118.2° |
| C01 | C05 | O02 | N02 | 176.6° | 180.0° |
| C05 | C01 | C02 | S01 | 83.9° | 144.1° |
| C05 | C01 | C02 | C07 | 161.4° | 97.9° |
| C01 | C05 | N02 | C03 | 175.6° | 180.0° |
| C05 | C01 | C02 | C08 | 35.3° | 26.1° |
| C01 | C05 | N02 | H13 | 4.4° | 0.0° |
| C02 | C01 | C05 | O02 | 74.8° | 105.1° |
| C02 | C01 | C05 | N02 | 101.9° | 74.9° |
| C01 | C02 | S01 | C07 | 114.7° | 118.0° |
| C01 | C02 | S01 | C08 | 122.2° | 118.0° |
| C01 | C02 | C07 | C08 | 127.4° | 124.1° |
| C01 | C02 | C07 | H21 | 180.0° | 173.4° |
| C01 | C02 | C07 | H22 | 60.0° | 66.6° |
| C01 | C02 | C07 | H23 | 60.0° | 53.4° |
| C01 | C02 | C08 | H24 | 180.0° | 53.4° |
| C01 | C02 | C08 | H25 | 60.0° | 66.6° |
| C01 | C02 | C08 | H26 | 60.0° | 173.4° |
| O02 | C05 | N02 | C03 | 1.2° | 0.0° |
| O02 | C05 | N02 | H13 | 178.8° | 180.0° |
| O02 | C05 | C01 | H16 | 165.6° | 136.8° |
| C05 | N02 | C03 | H13 | 180.0° | 179.9° |
| C05 | N02 | C03 | C06 | 159.8° | 155.0° |
| N02 | C05 | C01 | H16 | 17.7° | 43.2° |
| C05 | N02 | C03 | H17 | 33.8° | 33.0° |
| S01 | C02 | C07 | C08 | 121.7° | 124.0° |
| S01 | C02 | C01 | H16 | 156.5° | 97.8° |
| C02 | S01 | C04 | H18 | 131.8° | 84.9° |
| C02 | S01 | C04 | H19 | 105.8° | 151.7° |
| S01 | C02 | C07 | H21 | 69.1° | 61.4° |
| S01 | C02 | C07 | H22 | 170.9° | 178.5° |
| S01 | C02 | C07 | H23 | 50.9° | 58.6° |
| S01 | C02 | C08 | H24 | 65.0° | 58.6° |
| S01 | C02 | C08 | H25 | 55.0° | 178.5° |
| S01 | C02 | C08 | H26 | 175.0° | 61.4° |
| C11 | C10 | C06 | C03 | 34.6° | 26.3° |
| C11 | C10 | C06 | H8 | 121.4° | 118.9° |
| C11 | C10 | C06 | H9 | 121.4° | 119.0° |
| C11 | C10 | C06 | O01 | 81.2° | 144.6° |
| C11 | C10 | H8 | H9 | 115.6° | 122.2° |
| C11 | C10 | C06 | H20 | 153.3° | 92.1° |
| C10 | C11 | C16 | H30 | 0.8° | 0.1° |
| C07 | C02 | C01 | H16 | 41.8° | 20.2° |
| C02 | C07 | H21 | H22 | 120.0° | 120.0° |
| C02 | C07 | H21 | H23 | 120.0° | 119.9° |
| C02 | C07 | H22 | H23 | 120.0° | 119.9° |
| C07 | C02 | C08 | H24 | 55.9° | 177.4° |
| C07 | C02 | C08 | H25 | 175.9° | 57.5° |
| C07 | C02 | C08 | H26 | 64.1° | 62.6° |
| N02 | C03 | C06 | H17 | 127.1° | 122.0° |
| N02 | C03 | C06 | C10 | 145.0° | 92.6° |
| N02 | C03 | C06 | O01 | 27.8° | 25.6° |
| N02 | C03 | C06 | H20 | 94.7° | 149.1° |
| C08 | C02 | C01 | H16 | 84.3° | 144.2° |
| C08 | C02 | C07 | H21 | 52.7° | 62.6° |
| C08 | C02 | C07 | H22 | 67.4° | 57.5° |
| C08 | C02 | C07 | H23 | 172.7° | 177.5° |
| C02 | C08 | H24 | H25 | 120.0° | 119.9° |
| C02 | C08 | H24 | H26 | 120.0° | 120.0° |
| C02 | C08 | H25 | H26 | 120.0° | 120.1° |
| C03 | C06 | C10 | O01 | 115.7° | 118.2° |
| C03 | C06 | C10 | H20 | 118.8° | 118.5° |
| C03 | C06 | O01 | H20 | 122.7° | 123.7° |
| C03 | C06 | C10 | H8 | 86.8° | 92.5° |
| C03 | C06 | C10 | H9 | 155.9° | 145.3° |
| C03 | C06 | O01 | H10 | 180.0° | 174.4° |
| C06 | C03 | N02 | H13 | 20.2° | 25.0° |
| C10 | C06 | O01 | H20 | 127.0° | 123.4° |
| C06 | C10 | H8 | H9 | 115.6° | 122.1° |
| C10 | C06 | O01 | H10 | 69.7° | 61.4° |
| C10 | C06 | C03 | H17 | 87.9° | 145.4° |
| O01 | C06 | C10 | H8 | 157.4° | 25.7° |
| O01 | C06 | C10 | H9 | 40.2° | 96.4° |
| O01 | C06 | C03 | H17 | 154.9° | 96.4° |
| H1 | C34 | C36 | H3 | 0.2° | 0.0° |
| H2 | C35 | C33 | H44 | 0.1° | 0.6° |
| H4 | C27 | C28 | H5 | 0.5° | 0.3° |
| H4 | C27 | C24 | H37 | 0.4° | 0.3° |
| H5 | C28 | C26 | H40 | 0.5° | 0.1° |
| H8 | C10 | C06 | H20 | 31.9° | 149.0° |
| H9 | C10 | C06 | H20 | 85.3° | 26.9° |
| H10 | O01 | C06 | H20 | 57.3° | 61.9° |
| H11 | O03 | C13 | H27 | 128.5° | 180.0° |
| H13 | N02 | C03 | H17 | 146.2° | 147.1° |
| H14 | N03 | C14 | H28 | 156.1° | 145.1° |
| H15 | N04 | C22 | H35 | 130.8° | 145.1° |
| H17 | C03 | C06 | H20 | 32.5° | 27.1° |
| H21 | C07 | H22 | H23 | 120.0° | 120.1° |
| H24 | C08 | H25 | H26 | 120.0° | 120.0° |
| H27 | C13 | C14 | H28 | 66.3° | 65.0° |
| H28 | C14 | C17 | H31 | 72.6° | 174.9° |
| H28 | C14 | C17 | H32 | 167.0° | 65.0° |
| H29 | C15 | C18 | H33 | 1.8° | 0.1° |
| H30 | C16 | C19 | H34 | 0.3° | 0.0° |
| H33 | C18 | C19 | H34 | 1.0° | 0.1° |
| H35 | C22 | C25 | H38 | 60.7° | 60.1° |
| H35 | C22 | C25 | H39 | 180.0° | NaN° |
| H36 | C23 | C26 | H40 | 0.4° | 0.1° |
| H41 | C31 | H42 | H43 | 119.9° | 120.0° |
