BSD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.42Å | 1.42Å | Aromatic |
| C11 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.42Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.42Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.44Å | 1.44Å | Aromatic |
| C16 | C17 | sing | 1.54Å | 1.54Å | |
| C17 | C18 | sing | 1.54Å | 1.54Å | |
| C17 | N21 | sing | 1.48Å | 1.48Å | |
| N21 | C21 | sing | 1.35Å | 1.35Å | |
| C21 | O21 | doub | 1.23Å | 1.23Å | |
| C21 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | C24 | sing | 1.44Å | 1.44Å | Aromatic |
| C23 | C28 | doub | 1.41Å | 1.41Å | Aromatic |
| C24 | C25 | doub | 1.45Å | 1.45Å | Aromatic |
| C25 | C26 | sing | 1.42Å | 1.42Å | Aromatic |
| C25 | N22 | sing | 1.47Å | 1.47Å | |
| C26 | C27 | doub | 1.43Å | 1.43Å | Aromatic |
| C27 | C28 | sing | 1.41Å | 1.41Å | Aromatic |
| C27 | C22 | sing | 1.49Å | 1.49Å | |
| N22 | C29 | sing | 1.50Å | 1.50Å | |
| N22 | S2 | sing | 1.77Å | 1.77Å | |
| S2 | O23 | doub | 1.56Å | 1.56Å | |
| S2 | O24 | doub | 1.58Å | 1.58Å | |
| S2 | C20 | sing | 1.80Å | 1.80Å | |
| C22 | O22 | doub | 1.25Å | 1.25Å | |
| C22 | N3 | sing | 1.37Å | 1.37Å | |
| N3 | C31 | sing | 1.51Å | 1.51Å | |
| C31 | C32 | sing | 1.58Å | 1.58Å | |
| C31 | C39 | sing | 1.56Å | 1.56Å | |
| C32 | C33 | sing | 1.54Å | 1.54Å | |
| C33 | C34 | sing | 1.42Å | 1.42Å | Aromatic |
| C33 | C38 | doub | 1.43Å | 1.43Å | Aromatic |
| C34 | C35 | doub | 1.43Å | 1.43Å | Aromatic |
| C35 | C36 | sing | 1.41Å | 1.41Å | Aromatic |
| C36 | C37 | doub | 1.43Å | 1.43Å | Aromatic |
| C37 | C38 | sing | 1.42Å | 1.42Å | Aromatic |
| C39 | O3 | sing | 1.41Å | 1.41Å | |
| C39 | C30 | sing | 1.53Å | 1.53Å | |
| C30 | N4 | sing | 1.46Å | 1.46Å | |
| N4 | C41 | sing | 1.50Å | 1.50Å | |
| C41 | C42 | sing | 1.53Å | 1.53Å | |
| C42 | C43 | sing | 1.41Å | 1.41Å | Aromatic |
| C42 | C47 | doub | 1.42Å | 1.42Å | Aromatic |
| C43 | C44 | doub | 1.40Å | 1.40Å | Aromatic |
| C44 | C45 | sing | 1.42Å | 1.42Å | Aromatic |
| C44 | O4 | sing | 1.38Å | 1.38Å | |
| C45 | C46 | doub | 1.41Å | 1.41Å | Aromatic |
| C46 | C47 | sing | 1.42Å | 1.42Å | Aromatic |
| O4 | C48 | sing | 1.44Å | 1.44Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.10Å | 1.10Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C18 | H183 | sing | 1.10Å | 1.10Å | |
| N21 | H21 | sing | 1.00Å | 1.00Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.10Å | 1.10Å | |
| C29 | H292 | sing | 1.10Å | 1.10Å | |
| C29 | H293 | sing | 1.10Å | 1.10Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| C20 | H203 | sing | 1.10Å | 1.10Å | |
| N3 | H3 | sing | 1.00Å | 1.00Å | |
| C31 | H31 | sing | 1.10Å | 1.10Å | |
| C32 | H321 | sing | 1.10Å | 1.10Å | |
| C32 | H322 | sing | 1.10Å | 1.10Å | |
| C39 | H39 | sing | 1.10Å | 1.10Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| O3 | HA | sing | 0.95Å | 0.95Å | |
| C30 | H301 | sing | 1.10Å | 1.10Å | |
| C30 | H302 | sing | 1.10Å | 1.10Å | |
| N4 | H4 | sing | 1.00Å | 1.00Å | |
| C41 | H411 | sing | 1.10Å | 1.10Å | |
| C41 | H412 | sing | 1.10Å | 1.10Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C48 | H481 | sing | 1.10Å | 1.10Å | |
| C48 | H482 | sing | 1.10Å | 1.10Å | |
| C48 | H483 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C16 | 120.3° | 120.3° |
| C11 | C12 | C13 | 120.3° | 120.3° |
| C12 | C11 | H11 | 119.9° | 119.9° |
| C11 | C12 | H12 | 119.9° | 119.8° |
| C11 | C16 | C15 | 119.2° | 119.2° |
| C11 | C16 | C17 | 118.6° | 118.6° |
| C16 | C11 | H11 | 119.8° | 119.8° |
| C12 | C13 | C14 | 120.2° | 120.2° |
| C13 | C12 | H12 | 119.9° | 119.9° |
| C12 | C13 | H13 | 119.9° | 119.9° |
| C13 | C14 | C15 | 119.6° | 119.6° |
| C14 | C13 | H13 | 119.9° | 119.9° |
| C13 | C14 | H14 | 120.2° | 120.2° |
| C14 | C15 | C16 | 120.4° | 120.4° |
| C15 | C14 | H14 | 120.2° | 120.2° |
| C14 | C15 | H15 | 119.8° | 119.8° |
| C15 | C16 | C17 | 122.1° | 122.1° |
| C16 | C15 | H15 | 119.8° | 119.8° |
| C16 | C17 | C18 | 114.6° | 114.6° |
| C16 | C17 | N21 | 110.1° | 110.1° |
| C16 | C17 | H17 | 104.9° | 104.8° |
| C18 | C17 | N21 | 107.4° | 107.4° |
| C18 | C17 | H17 | 107.7° | 107.7° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.5° |
| C17 | N21 | C21 | 123.9° | 123.9° |
| N21 | C17 | H17 | 112.3° | 112.4° |
| C17 | N21 | H21 | 118.1° | 118.1° |
| N21 | C21 | O21 | 120.6° | 120.6° |
| N21 | C21 | C23 | 116.7° | 116.7° |
| C21 | N21 | H21 | 118.0° | 118.1° |
| O21 | C21 | C23 | 122.7° | 122.7° |
| C21 | C23 | C24 | 120.6° | 120.6° |
| C21 | C23 | C28 | 121.4° | 121.4° |
| C24 | C23 | C28 | 118.0° | 118.0° |
| C23 | C24 | C25 | 121.4° | 121.4° |
| C23 | C24 | H24 | 119.3° | 119.3° |
| C23 | C28 | C27 | 122.7° | 122.7° |
| C23 | C28 | H28 | 118.6° | 118.7° |
| C24 | C25 | C26 | 117.5° | 117.5° |
| C24 | C25 | N22 | 120.4° | 120.4° |
| C25 | C24 | H24 | 119.3° | 119.3° |
| C26 | C25 | N22 | 122.1° | 122.1° |
| C25 | C26 | C27 | 121.8° | 121.8° |
| C25 | C26 | H26 | 119.1° | 119.1° |
| C25 | N22 | C29 | 117.8° | 117.8° |
| C25 | N22 | S2 | 116.3° | 116.3° |
| C26 | C27 | C28 | 118.6° | 118.6° |
| C26 | C27 | C22 | 119.4° | 119.4° |
| C27 | C26 | H26 | 119.1° | 119.1° |
| C28 | C27 | C22 | 122.0° | 122.0° |
| C27 | C28 | H28 | 118.7° | 118.6° |
| C27 | C22 | O22 | 120.1° | 120.1° |
| C27 | C22 | N3 | 117.3° | 117.3° |
| C29 | N22 | S2 | 109.0° | 109.0° |
| N22 | C29 | H291 | 109.5° | 109.5° |
| N22 | C29 | H292 | 109.5° | 109.5° |
| N22 | C29 | H293 | 109.5° | 109.5° |
| N22 | S2 | O23 | 110.2° | 110.2° |
| N22 | S2 | O24 | 112.9° | 112.9° |
| N22 | S2 | C20 | 108.5° | 108.5° |
| O23 | S2 | O24 | 108.5° | 108.5° |
| O23 | S2 | C20 | 105.5° | 105.5° |
| O24 | S2 | C20 | 111.0° | 111.0° |
| S2 | C20 | H201 | 109.5° | 109.5° |
| S2 | C20 | H202 | 109.5° | 109.5° |
| S2 | C20 | H203 | 109.5° | 109.5° |
| O22 | C22 | N3 | 122.7° | 122.7° |
| C22 | N3 | C31 | 125.4° | 125.4° |
| C22 | N3 | H3 | 117.3° | 117.3° |
| N3 | C31 | C32 | 108.8° | 108.8° |
| N3 | C31 | C39 | 114.5° | 114.5° |
| C31 | N3 | H3 | 117.3° | 117.3° |
| N3 | C31 | H31 | 105.2° | 105.2° |
| C32 | C31 | C39 | 105.0° | 105.0° |
| C31 | C32 | C33 | 121.3° | 121.3° |
| C32 | C31 | H31 | 114.7° | 114.7° |
| C31 | C32 | H321 | 105.7° | 105.7° |
| C31 | C32 | H322 | 103.0° | 103.0° |
| C31 | C39 | O3 | 113.3° | 113.3° |
| C31 | C39 | C30 | 117.2° | 117.2° |
| C39 | C31 | H31 | 109.0° | 109.0° |
| C31 | C39 | H39 | 100.0° | 100.0° |
| C32 | C33 | C34 | 121.2° | 121.2° |
| C32 | C33 | C38 | 119.1° | 119.1° |
| C33 | C32 | H321 | 105.7° | 105.7° |
| C33 | C32 | H322 | 102.9° | 102.9° |
| C34 | C33 | C38 | 119.7° | 119.7° |
| C33 | C34 | C35 | 120.0° | 120.0° |
| C33 | C34 | H34 | 120.0° | 120.0° |
| C33 | C38 | C37 | 120.3° | 120.3° |
| C33 | C38 | H38 | 119.9° | 119.9° |
| C34 | C35 | C36 | 120.0° | 120.0° |
| C35 | C34 | H34 | 120.0° | 120.0° |
| C34 | C35 | H35 | 120.0° | 120.0° |
| C35 | C36 | C37 | 120.4° | 120.4° |
| C36 | C35 | H35 | 120.0° | 120.0° |
| C35 | C36 | H36 | 119.8° | 119.8° |
| C36 | C37 | C38 | 119.6° | 119.6° |
| C37 | C36 | H36 | 119.8° | 119.8° |
| C36 | C37 | H37 | 120.2° | 120.2° |
| C37 | C38 | H38 | 119.9° | 119.9° |
| C38 | C37 | H37 | 120.2° | 120.2° |
| O3 | C39 | C30 | 106.5° | 106.5° |
| O3 | C39 | H39 | 112.0° | 112.0° |
| C39 | O3 | HA | 109.5° | 109.5° |
| C39 | C30 | N4 | 119.6° | 119.6° |
| C30 | C39 | H39 | 107.7° | 107.7° |
| C39 | C30 | H301 | 106.2° | 106.2° |
| C39 | C30 | H302 | 103.9° | 103.8° |
| C30 | N4 | C41 | 118.7° | 118.7° |
| N4 | C30 | H301 | 106.3° | 106.3° |
| N4 | C30 | H302 | 103.9° | 103.9° |
| C30 | N4 | H4 | 106.5° | 106.5° |
| N4 | C41 | C42 | 109.7° | 109.7° |
| C41 | N4 | H4 | 106.5° | 106.5° |
| N4 | C41 | H411 | 109.4° | 109.4° |
| N4 | C41 | H412 | 109.4° | 109.4° |
| C41 | C42 | C43 | 119.1° | 119.1° |
| C41 | C42 | C47 | 121.1° | 121.1° |
| C42 | C41 | H411 | 109.4° | 109.4° |
| C42 | C41 | H412 | 109.3° | 109.3° |
| C43 | C42 | C47 | 119.8° | 119.8° |
| C42 | C43 | C44 | 121.3° | 121.3° |
| C42 | C43 | H43 | 119.4° | 119.4° |
| C42 | C47 | C46 | 119.7° | 119.7° |
| C42 | C47 | H47 | 120.2° | 120.2° |
| C43 | C44 | C45 | 118.9° | 118.9° |
| C43 | C44 | O4 | 124.8° | 124.8° |
| C44 | C43 | H43 | 119.3° | 119.3° |
| C45 | C44 | O4 | 116.3° | 116.3° |
| C44 | C45 | C46 | 120.8° | 120.8° |
| C44 | C45 | H45 | 119.6° | 119.6° |
| C44 | O4 | C48 | 123.4° | 123.4° |
| C45 | C46 | C47 | 119.6° | 119.6° |
| C46 | C45 | H45 | 119.6° | 119.6° |
| C45 | C46 | H46 | 120.2° | 120.2° |
| C46 | C47 | H47 | 120.2° | 120.2° |
| C47 | C46 | H46 | 120.2° | 120.2° |
| O4 | C48 | H481 | 109.5° | 109.5° |
| O4 | C48 | H482 | 109.5° | 109.5° |
| O4 | C48 | H483 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.4° |
| H181 | C18 | H183 | 109.5° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.4° | 109.4° |
| H291 | C29 | H293 | 109.5° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H201 | C20 | H203 | 109.4° | 109.4° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H321 | C32 | H322 | 119.3° | 119.3° |
| H301 | C30 | H302 | 117.8° | 117.8° |
| H411 | C41 | H412 | 109.6° | 109.6° |
| H481 | C48 | H482 | 109.4° | 109.4° |
| H481 | C48 | H483 | 109.5° | 109.4° |
| H482 | C48 | H483 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C16 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C11 | C16 | C15 | 0.2° | 0.2° |
| C12 | C11 | C16 | C17 | 179.7° | 179.7° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| C16 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C16 | C15 | C14 | 0.3° | 0.3° |
| C11 | C16 | C15 | C17 | 179.4° | 179.4° |
| C11 | C16 | C17 | C18 | 121.3° | 121.3° |
| C11 | C16 | C17 | N21 | 117.6° | 117.6° |
| C16 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C16 | C15 | H15 | 179.7° | 179.7° |
| C11 | C16 | C17 | H17 | 3.4° | 3.5° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C12 | H12 | 179.9° | 179.9° |
| C13 | C14 | C15 | H15 | 179.9° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 179.7° | 179.7° |
| C15 | C14 | C13 | H13 | 179.9° | 179.9° |
| C15 | C16 | C17 | C18 | 59.3° | 59.3° |
| C15 | C16 | C17 | N21 | 61.9° | 61.9° |
| C15 | C16 | C11 | H11 | 179.8° | 179.8° |
| C16 | C15 | C14 | H14 | 179.9° | 179.9° |
| C15 | C16 | C17 | H17 | 177.1° | 177.1° |
| C16 | C17 | C18 | N21 | 122.6° | 122.6° |
| C16 | C17 | C18 | H17 | 116.2° | 116.2° |
| C16 | C17 | N21 | H17 | 116.4° | 116.4° |
| C16 | C17 | N21 | C21 | 106.4° | 106.4° |
| C17 | C16 | C11 | H11 | 0.3° | 0.3° |
| C17 | C16 | C15 | H15 | 0.3° | 0.3° |
| C16 | C17 | C18 | H181 | 152.6° | 152.6° |
| C16 | C17 | C18 | H182 | 32.6° | 32.6° |
| C16 | C17 | C18 | H183 | 87.4° | 87.4° |
| C16 | C17 | N21 | H21 | 73.6° | 73.6° |
| C18 | C17 | N21 | H17 | 118.2° | 118.2° |
| C18 | C17 | N21 | C21 | 128.3° | 128.3° |
| C17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C17 | C18 | H181 | H183 | 120.0° | 120.0° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| C18 | C17 | N21 | H21 | 51.7° | 51.8° |
| C17 | N21 | C21 | H21 | 180.0° | 180.0° |
| C17 | N21 | C21 | O21 | 0.3° | 0.3° |
| C17 | N21 | C21 | C23 | 178.3° | 178.3° |
| N21 | C17 | C18 | H181 | 84.8° | 84.8° |
| N21 | C17 | C18 | H182 | 155.2° | 155.2° |
| N21 | C17 | C18 | H183 | 35.2° | 35.2° |
| N21 | C21 | O21 | C23 | 178.5° | 178.5° |
| N21 | C21 | C23 | C24 | 148.5° | 148.5° |
| N21 | C21 | C23 | C28 | 30.5° | 30.5° |
| C21 | N21 | C17 | H17 | 10.0° | 10.0° |
| O21 | C21 | C23 | C24 | 30.1° | 30.1° |
| O21 | C21 | C23 | C28 | 150.9° | 150.9° |
| O21 | C21 | N21 | H21 | 179.7° | 179.7° |
| C21 | C23 | C24 | C28 | 179.1° | 179.1° |
| C21 | C23 | C24 | C25 | 178.9° | 178.9° |
| C21 | C23 | C28 | C27 | 179.0° | 179.0° |
| C23 | C21 | N21 | H21 | 1.7° | 1.7° |
| C21 | C23 | C24 | H24 | 1.1° | 1.1° |
| C21 | C23 | C28 | H28 | 0.9° | 1.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.1° |
| C23 | C24 | C25 | N22 | 178.8° | 178.8° |
| C24 | C23 | C28 | C27 | 0.0° | 0.0° |
| C24 | C23 | C28 | H28 | 180.0° | 180.0° |
| C28 | C23 | C24 | C25 | 0.1° | 0.1° |
| C23 | C28 | C27 | C26 | 0.1° | 0.1° |
| C23 | C28 | C27 | H28 | 180.0° | 180.0° |
| C23 | C28 | C27 | C22 | 179.9° | 179.9° |
| C28 | C23 | C24 | H24 | 179.9° | 179.9° |
| C24 | C25 | C26 | N22 | 178.6° | 178.6° |
| C24 | C25 | C26 | C27 | 0.1° | 0.1° |
| C24 | C25 | N22 | C29 | 173.2° | 173.2° |
| C24 | C25 | N22 | S2 | 41.2° | 41.2° |
| C24 | C25 | C26 | H26 | 179.9° | 179.9° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.1° |
| C25 | C26 | C27 | C22 | 179.9° | 179.9° |
| C26 | C25 | N22 | C29 | 8.3° | 8.3° |
| C26 | C25 | N22 | S2 | 140.3° | 140.3° |
| C26 | C25 | C24 | H24 | 179.8° | 179.8° |
| N22 | C25 | C26 | C27 | 178.7° | 178.7° |
| C25 | N22 | C29 | S2 | 135.2° | 135.2° |
| C25 | N22 | S2 | O23 | 145.0° | 145.0° |
| C25 | N22 | S2 | O24 | 23.5° | 23.5° |
| C25 | N22 | S2 | C20 | 99.9° | 99.9° |
| N22 | C25 | C24 | H24 | 1.2° | 1.2° |
| N22 | C25 | C26 | H26 | 1.3° | 1.3° |
| C25 | N22 | C29 | H291 | 28.4° | 28.4° |
| C25 | N22 | C29 | H292 | 148.4° | 148.4° |
| C25 | N22 | C29 | H293 | 91.6° | 91.6° |
| C26 | C27 | C28 | C22 | 180.0° | 180.0° |
| C26 | C27 | C22 | O22 | 43.6° | 43.6° |
| C26 | C27 | C22 | N3 | 137.4° | 137.4° |
| C26 | C27 | C28 | H28 | 179.9° | 179.9° |
| C28 | C27 | C22 | O22 | 136.4° | 136.4° |
| C28 | C27 | C22 | N3 | 42.7° | 42.7° |
| C28 | C27 | C26 | H26 | 180.0° | 180.0° |
| C27 | C22 | O22 | N3 | 179.0° | 179.0° |
| C27 | C22 | N3 | C31 | 161.8° | 161.8° |
| C22 | C27 | C28 | H28 | 0.1° | 0.1° |
| C22 | C27 | C26 | H26 | 0.1° | 0.1° |
| C27 | C22 | N3 | H3 | 18.2° | 18.2° |
| C29 | N22 | S2 | O23 | 9.0° | 9.0° |
| C29 | N22 | S2 | O24 | 112.5° | 112.5° |
| C29 | N22 | S2 | C20 | 124.1° | 124.1° |
| N22 | C29 | H291 | H292 | 120.0° | 120.0° |
| N22 | C29 | H291 | H293 | 120.0° | 120.0° |
| N22 | C29 | H292 | H293 | 120.0° | 120.0° |
| N22 | S2 | O23 | O24 | 124.1° | 124.1° |
| N22 | S2 | O23 | C20 | 116.9° | 116.9° |
| N22 | S2 | O24 | C20 | 122.0° | 122.0° |
| S2 | N22 | C29 | H291 | 106.8° | 106.8° |
| S2 | N22 | C29 | H292 | 13.2° | 13.2° |
| S2 | N22 | C29 | H293 | 133.2° | 133.2° |
| N22 | S2 | C20 | H201 | 49.4° | 49.4° |
| N22 | S2 | C20 | H202 | 169.4° | 169.4° |
| N22 | S2 | C20 | H203 | 70.5° | 70.5° |
| O23 | S2 | O24 | C20 | 115.5° | 115.5° |
| O23 | S2 | C20 | H201 | 68.7° | 68.7° |
| O23 | S2 | C20 | H202 | 51.3° | 51.3° |
| O23 | S2 | C20 | H203 | 171.3° | 171.3° |
| O24 | S2 | C20 | H201 | 174.0° | 174.0° |
| O24 | S2 | C20 | H202 | 66.0° | 66.0° |
| O24 | S2 | C20 | H203 | 54.0° | 54.0° |
| S2 | C20 | H201 | H202 | 120.0° | 120.0° |
| S2 | C20 | H201 | H203 | 120.0° | 120.0° |
| S2 | C20 | H202 | H203 | 120.0° | 120.0° |
| O22 | C22 | N3 | C31 | 17.3° | 17.3° |
| O22 | C22 | N3 | H3 | 162.7° | 162.8° |
| C22 | N3 | C31 | H3 | 180.0° | 180.0° |
| C22 | N3 | C31 | C32 | 113.2° | 113.2° |
| C22 | N3 | C31 | C39 | 129.7° | 129.7° |
| C22 | N3 | C31 | H31 | 10.1° | 10.1° |
| N3 | C31 | C32 | C39 | 123.0° | 123.0° |
| N3 | C31 | C32 | H31 | 117.4° | 117.4° |
| N3 | C31 | C39 | H31 | 117.4° | 117.4° |
| N3 | C31 | C32 | C33 | 40.9° | 40.9° |
| N3 | C31 | C39 | O3 | 163.9° | 163.9° |
| N3 | C31 | C39 | C30 | 39.2° | 39.2° |
| N3 | C31 | C32 | H321 | 79.1° | 79.1° |
| N3 | C31 | C32 | H322 | 155.1° | 155.1° |
| N3 | C31 | C39 | H39 | 76.7° | 76.7° |
| C32 | C31 | C39 | H31 | 123.3° | 123.3° |
| C31 | C32 | C33 | H321 | 120.0° | 120.0° |
| C31 | C32 | C33 | H322 | 114.1° | 114.1° |
| C31 | C32 | C33 | C34 | 44.2° | 44.2° |
| C31 | C32 | C33 | C38 | 136.4° | 136.4° |
| C32 | C31 | C39 | O3 | 76.9° | 76.9° |
| C32 | C31 | C39 | C30 | 158.4° | 158.4° |
| C32 | C31 | N3 | H3 | 66.8° | 66.7° |
| C31 | C32 | H321 | H322 | 115.1° | 115.1° |
| C32 | C31 | C39 | H39 | 42.5° | 42.5° |
| C39 | C31 | C32 | C33 | 163.9° | 163.9° |
| C31 | C39 | O3 | C30 | 130.3° | 130.3° |
| C31 | C39 | O3 | H39 | 112.2° | 112.2° |
| C31 | C39 | C30 | H39 | 111.6° | 111.6° |
| C31 | C39 | C30 | N4 | 57.5° | 57.5° |
| C39 | C31 | N3 | H3 | 50.3° | 50.3° |
| C39 | C31 | C32 | H321 | 44.0° | 44.0° |
| C39 | C31 | C32 | H322 | 81.9° | 81.9° |
| C31 | C39 | O3 | HA | 130.3° | 130.3° |
| C31 | C39 | C30 | H301 | 177.5° | 177.5° |
| C31 | C39 | C30 | H302 | 57.6° | 57.6° |
| C32 | C33 | C34 | C38 | 179.4° | 179.4° |
| C32 | C33 | C34 | C35 | 179.3° | 179.3° |
| C32 | C33 | C38 | C37 | 179.2° | 179.2° |
| C33 | C32 | C31 | H31 | 76.5° | 76.5° |
| C33 | C32 | H321 | H322 | 115.1° | 115.1° |
| C32 | C33 | C34 | H34 | 0.7° | 0.7° |
| C32 | C33 | C38 | H38 | 0.8° | 0.8° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.1° | 0.1° |
| C34 | C33 | C38 | C37 | 0.2° | 0.2° |
| C34 | C33 | C32 | H321 | 164.2° | 164.2° |
| C34 | C33 | C32 | H322 | 70.0° | 70.0° |
| C34 | C33 | C38 | H38 | 179.8° | 179.8° |
| C33 | C34 | C35 | H35 | 179.8° | 179.8° |
| C38 | C33 | C34 | C35 | 0.1° | 0.1° |
| C33 | C38 | C37 | C36 | 0.0° | 0.0° |
| C33 | C38 | C37 | H38 | 180.0° | 180.0° |
| C38 | C33 | C32 | H321 | 16.4° | 16.4° |
| C38 | C33 | C32 | H322 | 109.4° | 109.4° |
| C38 | C33 | C34 | H34 | 179.9° | 179.9° |
| C33 | C38 | C37 | H37 | 180.0° | 180.0° |
| C34 | C35 | C36 | H35 | 180.0° | 180.0° |
| C34 | C35 | C36 | C37 | 0.2° | 0.2° |
| C34 | C35 | C36 | H36 | 179.8° | 179.8° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 0.2° | 0.2° |
| C36 | C35 | C34 | H34 | 179.9° | 179.9° |
| C35 | C36 | C37 | H37 | 179.8° | 179.8° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C36 | C37 | C38 | H38 | 180.0° | 180.0° |
| C37 | C36 | C35 | H35 | 179.7° | 179.7° |
| C38 | C37 | C36 | H36 | 179.9° | 179.9° |
| O3 | C39 | C30 | H39 | 120.3° | 120.3° |
| O3 | C39 | C30 | N4 | 70.6° | 70.6° |
| O3 | C39 | C31 | H31 | 46.5° | 46.5° |
| O3 | C39 | C30 | H301 | 49.5° | 49.5° |
| O3 | C39 | C30 | H302 | 174.4° | 174.3° |
| C39 | C30 | N4 | H301 | 120.0° | 120.0° |
| C39 | C30 | N4 | H302 | 115.1° | 115.1° |
| C39 | C30 | N4 | C41 | 109.8° | 109.8° |
| C30 | C39 | C31 | H31 | 78.2° | 78.2° |
| C30 | C39 | O3 | HA | 99.4° | 99.4° |
| C39 | C30 | H301 | H302 | 115.8° | 115.8° |
| C39 | C30 | N4 | H4 | 130.2° | 130.2° |
| C30 | N4 | C41 | H4 | 120.0° | 120.0° |
| C30 | N4 | C41 | C42 | 116.9° | 116.9° |
| N4 | C30 | C39 | H39 | 169.1° | 169.1° |
| N4 | C30 | H301 | H302 | 115.8° | 115.9° |
| C30 | N4 | C41 | H411 | 3.1° | 3.1° |
| C30 | N4 | C41 | H412 | 123.2° | 123.2° |
| N4 | C41 | C42 | H411 | 120.0° | 120.0° |
| N4 | C41 | C42 | H412 | 119.9° | 119.9° |
| N4 | C41 | C42 | C43 | 93.1° | 93.1° |
| N4 | C41 | C42 | C47 | 84.7° | 84.7° |
| C41 | N4 | C30 | H301 | 10.2° | 10.2° |
| C41 | N4 | C30 | H302 | 135.1° | 135.1° |
| N4 | C41 | H411 | H412 | 119.9° | 119.9° |
| C41 | C42 | C43 | C47 | 177.8° | 177.8° |
| C41 | C42 | C43 | C44 | 177.7° | 177.7° |
| C41 | C42 | C47 | C46 | 177.8° | 177.8° |
| C42 | C41 | N4 | H4 | 123.1° | 123.1° |
| C42 | C41 | H411 | H412 | 119.9° | 119.9° |
| C41 | C42 | C43 | H43 | 2.3° | 2.3° |
| C41 | C42 | C47 | H47 | 2.2° | 2.2° |
| C42 | C43 | C44 | H43 | 180.0° | 180.0° |
| C42 | C43 | C44 | C45 | 0.0° | 0.0° |
| C42 | C43 | C44 | O4 | 179.2° | 179.2° |
| C43 | C42 | C47 | C46 | 0.1° | 0.1° |
| C43 | C42 | C41 | H411 | 26.9° | 26.9° |
| C43 | C42 | C41 | H412 | 147.0° | 147.0° |
| C43 | C42 | C47 | H47 | 179.9° | 179.9° |
| C47 | C42 | C43 | C44 | 0.0° | 0.0° |
| C42 | C47 | C46 | C45 | 0.3° | 0.3° |
| C42 | C47 | C46 | H47 | 180.0° | 180.0° |
| C47 | C42 | C41 | H411 | 155.3° | 155.3° |
| C47 | C42 | C41 | H412 | 35.3° | 35.3° |
| C47 | C42 | C43 | H43 | 180.0° | 180.0° |
| C42 | C47 | C46 | H46 | 179.7° | 179.7° |
| C43 | C44 | C45 | O4 | 179.2° | 179.2° |
| C43 | C44 | C45 | C46 | 0.2° | 0.2° |
| C43 | C44 | O4 | C48 | 60.0° | 60.0° |
| C43 | C44 | C45 | H45 | 179.8° | 179.8° |
| C44 | C45 | C46 | H45 | 180.0° | 180.0° |
| C44 | C45 | C46 | C47 | 0.3° | 0.3° |
| C45 | C44 | O4 | C48 | 120.8° | 120.8° |
| C45 | C44 | C43 | H43 | 180.0° | 180.0° |
| C44 | C45 | C46 | H46 | 179.7° | 179.7° |
| O4 | C44 | C45 | C46 | 179.4° | 179.4° |
| O4 | C44 | C43 | H43 | 0.8° | 0.8° |
| O4 | C44 | C45 | H45 | 0.6° | 0.6° |
| C44 | O4 | C48 | H481 | 74.7° | 74.7° |
| C44 | O4 | C48 | H482 | 45.3° | 45.3° |
| C44 | O4 | C48 | H483 | 165.3° | 165.3° |
| C45 | C46 | C47 | H46 | 180.0° | 180.0° |
| C45 | C46 | C47 | H47 | 179.7° | 179.7° |
| C47 | C46 | C45 | H45 | 179.7° | 179.7° |
| O4 | C48 | H481 | H482 | 120.0° | 120.0° |
| O4 | C48 | H481 | H483 | 120.0° | 120.0° |
| O4 | C48 | H482 | H483 | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.2° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| H14 | C14 | C15 | H15 | 0.1° | 0.1° |
| H17 | C17 | C18 | H181 | 36.4° | 36.4° |
| H17 | C17 | C18 | H182 | 83.6° | 83.6° |
| H17 | C17 | C18 | H183 | 156.4° | 156.4° |
| H17 | C17 | N21 | H21 | 170.0° | 170.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H291 | C29 | H292 | H293 | 120.0° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 119.9° |
| H3 | N3 | C31 | H31 | 169.9° | 169.9° |
| H31 | C31 | C32 | H321 | 163.5° | 163.5° |
| H31 | C31 | C32 | H322 | 37.6° | 37.6° |
| H31 | C31 | C39 | H39 | 165.8° | 165.8° |
| H39 | C39 | O3 | HA | 18.1° | 18.1° |
| H39 | C39 | C30 | H301 | 70.9° | 70.9° |
| H39 | C39 | C30 | H302 | 54.0° | 54.0° |
| H34 | C34 | C35 | H35 | 0.2° | 0.2° |
| H38 | C38 | C37 | H37 | 0.0° | 0.0° |
| H35 | C35 | C36 | H36 | 0.3° | 0.3° |
| H36 | C36 | C37 | H37 | 0.2° | 0.2° |
| H301 | C30 | N4 | H4 | 109.8° | 109.8° |
| H302 | C30 | N4 | H4 | 15.1° | 15.1° |
| H4 | N4 | C41 | H411 | 116.9° | 116.9° |
| H4 | N4 | C41 | H412 | 3.2° | 3.2° |
| H47 | C47 | C46 | H46 | 0.3° | 0.3° |
| H45 | C45 | C46 | H46 | 0.3° | 0.3° |
| H481 | C48 | H482 | H483 | 120.0° | 120.0° |
