339
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CX | CY | sing | 1.51Å | 1.56Å | |
| CX | CZ | sing | 1.46Å | 1.56Å | |
| CX | OX | doub | 1.21Å | 1.43Å | |
| CY | N1 | sing | 1.46Å | 1.50Å | |
| CY | C2 | sing | 1.53Å | 1.54Å | |
| CY | HY | sing | 1.09Å | 1.10Å | |
| CZ | N9 | doub | 1.33Å | 1.30Å | Aromatic |
| CZ | S12 | sing | 1.79Å | 1.71Å | Aromatic |
| N1 | C15 | sing | 1.35Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21A | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | N5 | sing | 1.47Å | 1.46Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| N5 | C6 | sing | 1.47Å | 1.34Å | |
| N5 | HN5 | sing | 1.01Å | 1.00Å | |
| C6 | N7 | sing | 1.47Å | 1.35Å | |
| C6 | N8 | sing | 1.47Å | 1.33Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N7 | HN71 | sing | 1.01Å | 1.00Å | |
| N7 | HN72 | sing | 1.01Å | 1.00Å | |
| N8 | HN81 | sing | 1.01Å | 1.00Å | |
| N8 | HN82 | sing | 1.01Å | 1.00Å | |
| N9 | C10 | sing | 1.30Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | S12 | sing | 1.74Å | 1.69Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N13 | C14 | sing | 1.47Å | 1.51Å | |
| N13 | C22 | sing | 1.35Å | 1.37Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.56Å | |
| C14 | C17 | sing | 1.53Å | 1.57Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | O16 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C19 | sing | 1.53Å | 1.56Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| N20 | C21 | sing | 1.46Å | 1.46Å | |
| N20 | C31 | sing | 1.35Å | 1.34Å | |
| N20 | H20 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.54Å | |
| C21 | C24 | sing | 1.53Å | 1.53Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | O23 | doub | 1.21Å | 1.23Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.50Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | N27 | sing | 1.46Å | 1.46Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| N27 | C28 | sing | 1.35Å | 1.34Å | |
| N27 | H27 | sing | 0.97Å | 1.00Å | |
| C28 | N29 | sing | 1.35Å | 1.33Å | |
| C28 | O30 | doub | 1.22Å | 1.31Å | |
| N29 | H291 | sing | 0.97Å | 1.00Å | |
| N29 | H292 | sing | 0.97Å | 1.00Å | |
| C31 | O32 | doub | 1.22Å | 1.26Å | |
| C31 | N33 | sing | 1.35Å | 1.37Å | |
| N33 | C34 | sing | 1.46Å | 1.51Å | |
| N33 | H33 | sing | 0.97Å | 1.00Å | |
| C34 | C35 | sing | 1.51Å | 1.58Å | |
| C34 | C42 | sing | 1.53Å | 1.54Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.38Å | 1.46Å | Aromatic |
| C35 | C40 | doub | 1.38Å | 1.49Å | Aromatic |
| C36 | C37 | doub | 1.38Å | 1.45Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | sing | 1.38Å | 1.46Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | C39 | doub | 1.38Å | 1.43Å | Aromatic |
| C38 | BR41 | sing | 1.89Å | 1.88Å | |
| C39 | C40 | sing | 1.38Å | 1.43Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C42 | H423 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CY | CX | CZ | 110.1° | 120.0° |
| CY | CX | OX | 106.4° | 120.0° |
| CX | CY | N1 | 108.3° | 109.5° |
| CX | CY | C2 | 112.2° | 109.5° |
| CX | CY | HY | 107.8° | 109.5° |
| CZ | CX | OX | 109.4° | 120.0° |
| CX | CZ | N9 | 123.0° | 129.4° |
| CX | CZ | S12 | 119.2° | 129.3° |
| N1 | CY | C2 | 107.3° | 109.5° |
| N1 | CY | HY | 112.6° | 109.5° |
| CY | N1 | C15 | 129.3° | 120.0° |
| CY | N1 | HN1 | 115.4° | 120.0° |
| C2 | CY | HY | 108.8° | 109.4° |
| CY | C2 | C3 | 112.3° | 109.4° |
| CY | C2 | H21A | 107.9° | 109.4° |
| CY | C2 | H22 | 108.5° | 109.5° |
| N9 | CZ | S12 | 117.7° | 101.4° |
| CZ | N9 | C10 | 109.3° | 120.0° |
| CZ | S12 | C11 | 88.2° | 97.4° |
| C15 | N1 | HN1 | 115.4° | 120.0° |
| N1 | C15 | C14 | 117.6° | 120.0° |
| N1 | C15 | O16 | 122.1° | 120.0° |
| C3 | C2 | H21A | 107.9° | 109.4° |
| C3 | C2 | H22 | 108.6° | 109.5° |
| C2 | C3 | C4 | 111.2° | 109.4° |
| C2 | C3 | H31 | 108.5° | 109.4° |
| C2 | C3 | H32 | 108.9° | 109.5° |
| H21A | C2 | H22 | 111.7° | 109.5° |
| C4 | C3 | H31 | 108.5° | 109.5° |
| C4 | C3 | H32 | 108.9° | 109.5° |
| C3 | C4 | N5 | 106.7° | 109.4° |
| C3 | C4 | H41 | 111.0° | 109.5° |
| C3 | C4 | H42 | 110.4° | 109.5° |
| H31 | C3 | H32 | 110.9° | 109.5° |
| N5 | C4 | H41 | 111.0° | 109.5° |
| N5 | C4 | H42 | 110.4° | 109.5° |
| C4 | N5 | C6 | 128.3° | 106.7° |
| C4 | N5 | HN5 | 103.6° | 106.7° |
| H41 | C4 | H42 | 107.4° | 109.5° |
| C6 | N5 | HN5 | 103.6° | 106.7° |
| N5 | C6 | N7 | 122.1° | 109.5° |
| N5 | C6 | N8 | 117.3° | 109.5° |
| N5 | C6 | H6 | 103.2° | 109.4° |
| N7 | C6 | N8 | 120.6° | 109.5° |
| N7 | C6 | H6 | 19.2° | 109.5° |
| C6 | N7 | HN71 | 109.5° | 106.6° |
| C6 | N7 | HN72 | 109.5° | 106.7° |
| N8 | C6 | H6 | 139.4° | 109.5° |
| C6 | N8 | HN81 | 109.5° | 106.7° |
| C6 | N8 | HN82 | 109.5° | 106.7° |
| HN71 | N7 | HN72 | 109.4° | 106.7° |
| HN81 | N8 | HN82 | 109.4° | 106.7° |
| N9 | C10 | C11 | 112.5° | 119.8° |
| N9 | C10 | H10 | 123.8° | 120.1° |
| C11 | C10 | H10 | 123.8° | 120.1° |
| C10 | C11 | S12 | 112.4° | 101.5° |
| C10 | C11 | H11 | 123.8° | 129.3° |
| S12 | C11 | H11 | 123.8° | 129.3° |
| C14 | N13 | C22 | 126.9° | 120.0° |
| C14 | N13 | H13 | 116.5° | 120.0° |
| N13 | C14 | C15 | 106.9° | 109.5° |
| N13 | C14 | C17 | 111.7° | 109.5° |
| N13 | C14 | H14 | 109.6° | 109.5° |
| C22 | N13 | H13 | 116.6° | 120.1° |
| N13 | C22 | C21 | 119.6° | 120.0° |
| N13 | C22 | O23 | 123.0° | 120.0° |
| C15 | C14 | C17 | 109.2° | 109.5° |
| C15 | C14 | H14 | 112.1° | 109.5° |
| C14 | C15 | O16 | 120.3° | 120.0° |
| C17 | C14 | H14 | 107.3° | 109.5° |
| C14 | C17 | C18 | 108.0° | 109.5° |
| C14 | C17 | C19 | 114.1° | 109.5° |
| C14 | C17 | H17 | 106.4° | 109.4° |
| C18 | C17 | C19 | 106.4° | 109.5° |
| C18 | C17 | H17 | 114.1° | 109.5° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.5° |
| C19 | C17 | H17 | 108.1° | 109.5° |
| C17 | C19 | H191 | 109.4° | 109.4° |
| C17 | C19 | H192 | 109.4° | 109.5° |
| C17 | C19 | H193 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.4° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.4° |
| C21 | N20 | C31 | 123.4° | 120.0° |
| C21 | N20 | H20 | 118.3° | 120.0° |
| N20 | C21 | C22 | 110.9° | 109.5° |
| N20 | C21 | C24 | 109.4° | 109.5° |
| N20 | C21 | H21 | 109.1° | 109.4° |
| C31 | N20 | H20 | 118.3° | 120.0° |
| N20 | C31 | O32 | 120.7° | 120.0° |
| N20 | C31 | N33 | 117.0° | 120.0° |
| C22 | C21 | C24 | 110.9° | 109.5° |
| C22 | C21 | H21 | 107.5° | 109.5° |
| C21 | C22 | O23 | 117.4° | 120.0° |
| C24 | C21 | H21 | 109.1° | 109.4° |
| C21 | C24 | C25 | 111.2° | 109.5° |
| C21 | C24 | H241 | 108.5° | 109.5° |
| C21 | C24 | H242 | 108.9° | 109.5° |
| C25 | C24 | H241 | 108.5° | 109.4° |
| C25 | C24 | H242 | 108.9° | 109.4° |
| C24 | C25 | C26 | 110.9° | 109.5° |
| C24 | C25 | H251 | 108.7° | 109.5° |
| C24 | C25 | H252 | 109.0° | 109.5° |
| H241 | C24 | H242 | 110.8° | 109.5° |
| C26 | C25 | H251 | 108.7° | 109.5° |
| C26 | C25 | H252 | 109.0° | 109.4° |
| C25 | C26 | N27 | 107.9° | 109.5° |
| C25 | C26 | H261 | 110.3° | 109.5° |
| C25 | C26 | H262 | 110.0° | 109.5° |
| H251 | C25 | H252 | 110.5° | 109.5° |
| N27 | C26 | H261 | 110.3° | 109.5° |
| N27 | C26 | H262 | 110.0° | 109.5° |
| C26 | N27 | C28 | 128.7° | 120.0° |
| C26 | N27 | H27 | 115.7° | 120.0° |
| H261 | C26 | H262 | 108.3° | 109.5° |
| C28 | N27 | H27 | 115.7° | 120.0° |
| N27 | C28 | N29 | 122.0° | 120.0° |
| N27 | C28 | O30 | 118.6° | 120.0° |
| N29 | C28 | O30 | 119.5° | 120.0° |
| C28 | N29 | H291 | 124.6° | 120.0° |
| C28 | N29 | H292 | 110.8° | 120.0° |
| H291 | N29 | H292 | 124.6° | 120.0° |
| O32 | C31 | N33 | 122.3° | 120.0° |
| C31 | N33 | C34 | 126.5° | 120.0° |
| C31 | N33 | H33 | 116.8° | 120.0° |
| C34 | N33 | H33 | 116.8° | 119.9° |
| N33 | C34 | C35 | 109.8° | 109.5° |
| N33 | C34 | C42 | 109.8° | 109.5° |
| N33 | C34 | H34 | 109.0° | 109.5° |
| C35 | C34 | C42 | 109.5° | 109.4° |
| C35 | C34 | H34 | 109.3° | 109.5° |
| C34 | C35 | C36 | 119.5° | 120.0° |
| C34 | C35 | C40 | 123.0° | 120.0° |
| C42 | C34 | H34 | 109.4° | 109.5° |
| C34 | C42 | H421 | 109.5° | 109.5° |
| C34 | C42 | H422 | 109.4° | 109.5° |
| C34 | C42 | H423 | 109.5° | 109.5° |
| C36 | C35 | C40 | 117.5° | 120.0° |
| C35 | C36 | C37 | 120.4° | 120.0° |
| C35 | C36 | H36 | 119.8° | 120.0° |
| C35 | C40 | C39 | 121.4° | 120.0° |
| C35 | C40 | H40 | 119.3° | 120.0° |
| C37 | C36 | H36 | 119.8° | 120.1° |
| C36 | C37 | C38 | 120.6° | 120.0° |
| C36 | C37 | H37 | 119.7° | 120.0° |
| C38 | C37 | H37 | 119.7° | 120.0° |
| C37 | C38 | C39 | 119.7° | 120.0° |
| C37 | C38 | BR41 | 121.6° | 120.0° |
| C39 | C38 | BR41 | 118.7° | 120.0° |
| C38 | C39 | C40 | 120.4° | 120.0° |
| C38 | C39 | H39 | 119.8° | 120.0° |
| C40 | C39 | H39 | 119.8° | 120.0° |
| C39 | C40 | H40 | 119.3° | 120.0° |
| H421 | C42 | H422 | 109.5° | 109.5° |
| H421 | C42 | H423 | 109.5° | 109.4° |
| H422 | C42 | H423 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CY | CX | CZ | OX | 116.6° | 180.0° |
| CX | CY | N1 | C2 | 121.3° | 120.0° |
| CX | CY | N1 | HY | 119.1° | 120.0° |
| CX | CY | C2 | HY | 119.1° | 120.0° |
| CY | CX | CZ | N9 | 103.9° | 0.4° |
| CY | CX | CZ | S12 | 75.6° | 180.0° |
| CX | CY | N1 | C15 | 108.2° | 85.0° |
| CX | CY | N1 | HN1 | 71.8° | 94.9° |
| CX | CY | C2 | C3 | 179.5° | 175.0° |
| CX | CY | C2 | H21A | 60.7° | 65.1° |
| CX | CY | C2 | H22 | 60.5° | 55.0° |
| CZ | CX | CY | N1 | 62.6° | 165.0° |
| CZ | CX | CY | C2 | 179.1° | 75.0° |
| CZ | CX | CY | HY | 59.4° | 45.0° |
| CX | CZ | N9 | S12 | 179.5° | 179.7° |
| CX | CZ | N9 | C10 | 179.6° | 179.8° |
| CX | CZ | S12 | C11 | 179.6° | 180.0° |
| OX | CX | CY | N1 | 178.9° | 15.0° |
| OX | CX | CY | C2 | 60.6° | 105.0° |
| OX | CX | CY | HY | 59.1° | 135.1° |
| OX | CX | CZ | N9 | 139.5° | 179.7° |
| OX | CX | CZ | S12 | 41.0° | 0.0° |
| N1 | CY | C2 | HY | 122.1° | 120.0° |
| CY | N1 | C15 | HN1 | 180.0° | 179.9° |
| N1 | CY | C2 | C3 | 61.7° | 64.9° |
| N1 | CY | C2 | H21A | 179.5° | 55.0° |
| N1 | CY | C2 | H22 | 58.3° | 175.0° |
| CY | N1 | C15 | C14 | 179.4° | 175.0° |
| CY | N1 | C15 | O16 | 0.1° | 5.0° |
| C2 | CY | N1 | C15 | 130.6° | 155.0° |
| C2 | CY | N1 | HN1 | 49.4° | 25.1° |
| CY | C2 | C3 | H21A | 118.8° | 119.9° |
| CY | C2 | C3 | H22 | 120.0° | 120.0° |
| CY | C2 | H21A | H22 | 119.2° | 120.1° |
| CY | C2 | C3 | C4 | 179.6° | 180.0° |
| CY | C2 | C3 | H31 | 60.3° | 60.1° |
| CY | C2 | C3 | H32 | 60.5° | 60.0° |
| HY | CY | N1 | C15 | 10.9° | 35.1° |
| HY | CY | N1 | HN1 | 169.1° | 145.0° |
| HY | CY | C2 | C3 | 60.4° | 55.1° |
| HY | CY | C2 | H21A | 58.4° | 175.0° |
| HY | CY | C2 | H22 | 179.6° | 65.0° |
| CZ | N9 | C10 | C11 | 0.1° | 0.6° |
| CZ | N9 | C10 | H10 | 179.9° | 179.6° |
| N9 | CZ | S12 | C11 | 0.1° | 0.3° |
| S12 | CZ | N9 | C10 | 0.1° | 0.5° |
| CZ | S12 | C11 | C10 | 0.1° | 0.0° |
| CZ | S12 | C11 | H11 | 179.9° | 180.0° |
| N1 | C15 | C14 | N13 | 134.9° | 161.5° |
| N1 | C15 | C14 | O16 | 179.5° | 180.0° |
| N1 | C15 | C14 | C17 | 104.1° | 78.5° |
| N1 | C15 | C14 | H14 | 14.7° | 41.6° |
| HN1 | N1 | C15 | C14 | 0.6° | 4.9° |
| HN1 | N1 | C15 | O16 | 179.9° | 175.1° |
| C3 | C2 | H21A | H22 | 119.2° | 120.0° |
| C2 | C3 | C4 | H31 | 119.3° | 119.9° |
| C2 | C3 | C4 | H32 | 120.0° | 120.0° |
| C2 | C3 | H31 | H32 | 119.5° | 120.0° |
| C2 | C3 | C4 | N5 | 163.2° | 180.0° |
| C2 | C3 | C4 | H41 | 42.2° | 60.0° |
| C2 | C3 | C4 | H42 | 76.8° | 60.0° |
| H21A | C2 | C3 | C4 | 61.6° | 60.0° |
| H21A | C2 | C3 | H31 | 179.1° | 180.0° |
| H21A | C2 | C3 | H32 | 58.3° | 59.9° |
| H22 | C2 | C3 | C4 | 59.6° | 60.0° |
| H22 | C2 | C3 | H31 | 59.7° | 59.9° |
| H22 | C2 | C3 | H32 | 179.5° | 180.0° |
| C4 | C3 | H31 | H32 | 119.5° | 120.0° |
| C3 | C4 | N5 | H41 | 121.0° | 120.0° |
| C3 | C4 | N5 | H42 | 120.0° | 120.0° |
| C3 | C4 | H41 | H42 | 120.7° | 120.0° |
| C3 | C4 | N5 | C6 | 165.7° | 180.0° |
| C3 | C4 | N5 | HN5 | 45.7° | 66.2° |
| H31 | C3 | C4 | N5 | 77.5° | 60.1° |
| H31 | C3 | C4 | H41 | 161.5° | 179.9° |
| H31 | C3 | C4 | H42 | 42.5° | 59.9° |
| H32 | C3 | C4 | N5 | 43.2° | 60.0° |
| H32 | C3 | C4 | H41 | 77.8° | 60.0° |
| H32 | C3 | C4 | H42 | 163.2° | NaN° |
| N5 | C4 | H41 | H42 | 120.8° | 120.0° |
| C4 | N5 | C6 | HN5 | 120.0° | 113.8° |
| C4 | N5 | C6 | N7 | 14.6° | 75.0° |
| C4 | N5 | C6 | N8 | 165.6° | 165.0° |
| C4 | N5 | C6 | H6 | 11.4° | 45.0° |
| H41 | C4 | N5 | C6 | 44.6° | 60.0° |
| H41 | C4 | N5 | HN5 | 75.3° | 173.8° |
| H42 | C4 | N5 | C6 | 74.3° | 60.0° |
| H42 | C4 | N5 | HN5 | 165.7° | 53.8° |
| N5 | C6 | N7 | N8 | 179.8° | 120.0° |
| N5 | C6 | N7 | H6 | 9.5° | 119.9° |
| N5 | C6 | N8 | H6 | 175.4° | 119.9° |
| N5 | C6 | N7 | HN71 | 43.4° | 60.0° |
| N5 | C6 | N7 | HN72 | 163.4° | 173.8° |
| N5 | C6 | N8 | HN81 | 104.4° | 66.2° |
| N5 | C6 | N8 | HN82 | 15.6° | 180.0° |
| HN5 | N5 | C6 | N7 | 134.6° | 38.8° |
| HN5 | N5 | C6 | N8 | 45.6° | 81.2° |
| HN5 | N5 | C6 | H6 | 131.4° | 158.8° |
| N7 | C6 | N8 | H6 | 4.7° | 120.0° |
| C6 | N7 | HN71 | HN72 | 120.0° | 113.8° |
| N7 | C6 | N8 | HN81 | 75.5° | 173.8° |
| N7 | C6 | N8 | HN82 | 164.6° | 60.0° |
| N8 | C6 | N7 | HN71 | 136.4° | 60.0° |
| N8 | C6 | N7 | HN72 | 16.5° | 53.8° |
| C6 | N8 | HN81 | HN82 | 120.0° | 113.8° |
| H6 | C6 | N7 | HN71 | 52.9° | 180.0° |
| H6 | C6 | N7 | HN72 | 172.9° | 66.3° |
| H6 | C6 | N8 | HN81 | 80.2° | 53.8° |
| H6 | C6 | N8 | HN82 | 159.9° | 60.0° |
| N9 | C10 | C11 | H10 | 180.0° | 179.8° |
| N9 | C10 | C11 | S12 | 0.0° | 0.3° |
| N9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C11 | S12 | H11 | 180.0° | 180.0° |
| H10 | C10 | C11 | S12 | 180.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| C14 | N13 | C22 | H13 | 180.0° | 180.0° |
| N13 | C14 | C15 | C17 | 121.0° | 120.0° |
| N13 | C14 | C15 | H14 | 120.1° | 120.0° |
| N13 | C14 | C17 | H14 | 120.2° | 120.0° |
| N13 | C14 | C15 | O16 | 44.6° | 18.5° |
| N13 | C14 | C17 | C18 | 105.3° | 62.7° |
| N13 | C14 | C17 | C19 | 12.8° | 57.4° |
| N13 | C14 | C17 | H17 | 131.8° | 177.4° |
| C14 | N13 | C22 | C21 | 179.2° | 180.0° |
| C14 | N13 | C22 | O23 | 0.4° | 0.0° |
| C22 | N13 | C14 | C15 | 61.2° | 155.0° |
| C22 | N13 | C14 | C17 | 179.3° | 85.0° |
| C22 | N13 | C14 | H14 | 60.5° | 35.0° |
| N13 | C22 | C21 | N20 | 23.9° | 180.0° |
| N13 | C22 | C21 | O23 | 179.6° | 180.0° |
| N13 | C22 | C21 | C24 | 97.8° | 60.0° |
| N13 | C22 | C21 | H21 | 143.0° | 60.0° |
| H13 | N13 | C14 | C15 | 118.8° | 25.0° |
| H13 | N13 | C14 | C17 | 0.7° | 95.0° |
| H13 | N13 | C14 | H14 | 119.5° | 145.0° |
| H13 | N13 | C22 | C21 | 0.8° | 0.0° |
| H13 | N13 | C22 | O23 | 179.6° | 180.0° |
| C15 | C14 | C17 | H14 | 121.8° | 120.0° |
| C15 | C14 | C17 | C18 | 136.7° | 177.4° |
| C15 | C14 | C17 | C19 | 105.3° | 62.6° |
| C15 | C14 | C17 | H17 | 13.7° | 57.4° |
| C17 | C14 | C15 | O16 | 76.4° | 101.5° |
| C14 | C17 | C18 | C19 | 122.9° | 120.0° |
| C14 | C17 | C18 | H17 | 118.1° | 119.9° |
| C14 | C17 | C19 | H17 | 118.1° | 119.9° |
| C14 | C17 | C18 | H181 | 64.8° | 173.2° |
| C14 | C17 | C18 | H182 | 175.1° | 53.2° |
| C14 | C17 | C18 | H183 | 55.1° | 66.8° |
| C14 | C17 | C19 | H191 | 46.9° | 60.1° |
| C14 | C17 | C19 | H192 | 73.1° | 60.0° |
| C14 | C17 | C19 | H193 | 166.9° | 180.0° |
| H14 | C14 | C15 | O16 | 164.8° | 138.4° |
| H14 | C14 | C17 | C18 | 14.9° | 57.4° |
| H14 | C14 | C17 | C19 | 133.0° | 177.4° |
| H14 | C14 | C17 | H17 | 108.0° | 62.6° |
| C18 | C17 | C19 | H17 | 122.9° | 120.0° |
| 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 | C19 | H191 | 165.9° | 60.0° |
| C18 | C17 | C19 | H192 | 45.9° | 180.0° |
| C18 | C17 | C19 | H193 | 74.1° | 60.0° |
| C19 | C17 | C18 | H181 | 172.3° | 66.8° |
| C19 | C17 | C18 | H182 | 52.2° | 173.2° |
| C19 | C17 | C18 | H183 | 67.8° | 53.2° |
| C17 | C19 | H191 | H192 | 120.0° | 120.0° |
| C17 | C19 | H191 | H193 | 120.0° | 120.0° |
| C17 | C19 | H192 | H193 | 120.0° | 120.0° |
| H17 | C17 | C18 | H181 | 53.2° | 53.3° |
| H17 | C17 | C18 | H182 | 66.8° | 66.7° |
| H17 | C17 | C18 | H183 | 173.2° | 173.3° |
| H17 | C17 | C19 | H191 | 71.2° | 180.0° |
| H17 | C17 | C19 | H192 | 168.8° | 59.9° |
| H17 | C17 | C19 | H193 | 48.8° | 60.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| C21 | N20 | C31 | H20 | 180.0° | 180.0° |
| N20 | C21 | C22 | C24 | 121.7° | 120.0° |
| N20 | C21 | C22 | H21 | 119.2° | 120.0° |
| N20 | C21 | C24 | H21 | 119.2° | 120.0° |
| N20 | C21 | C22 | O23 | 155.7° | 0.0° |
| N20 | C21 | C24 | C25 | 74.2° | 65.0° |
| N20 | C21 | C24 | H241 | 166.5° | 55.0° |
| N20 | C21 | C24 | H242 | 45.8° | 175.0° |
| C21 | N20 | C31 | O32 | 0.0° | 0.0° |
| C21 | N20 | C31 | N33 | 179.3° | 180.0° |
| C31 | N20 | C21 | C22 | 88.5° | 155.0° |
| C31 | N20 | C21 | C24 | 148.9° | 85.0° |
| C31 | N20 | C21 | H21 | 29.7° | 35.0° |
| N20 | C31 | O32 | N33 | 179.3° | 180.0° |
| N20 | C31 | N33 | C34 | 178.2° | 180.0° |
| N20 | C31 | N33 | H33 | 1.8° | 0.0° |
| H20 | N20 | C21 | C22 | 91.5° | 25.1° |
| H20 | N20 | C21 | C24 | 31.1° | 95.0° |
| H20 | N20 | C21 | H21 | 150.3° | 145.1° |
| H20 | N20 | C31 | O32 | 180.0° | 180.0° |
| H20 | N20 | C31 | N33 | 0.7° | 0.0° |
| C22 | C21 | C24 | H21 | 118.2° | 120.0° |
| C22 | C21 | C24 | C25 | 163.3° | 175.0° |
| C22 | C21 | C24 | H241 | 44.0° | 65.0° |
| C22 | C21 | C24 | H242 | 76.7° | 55.0° |
| C24 | C21 | C22 | O23 | 82.6° | 120.0° |
| C21 | C24 | C25 | H241 | 119.3° | 120.0° |
| C21 | C24 | C25 | H242 | 120.0° | 120.0° |
| C21 | C24 | H241 | H242 | 119.5° | 120.1° |
| C21 | C24 | C25 | C26 | 179.8° | 180.0° |
| C21 | C24 | C25 | H251 | 60.8° | 60.0° |
| C21 | C24 | C25 | H252 | 59.8° | 60.0° |
| H21 | C21 | C22 | O23 | 36.5° | 120.0° |
| H21 | C21 | C24 | C25 | 45.1° | 55.0° |
| H21 | C21 | C24 | H241 | 74.2° | 174.9° |
| H21 | C21 | C24 | H242 | 165.1° | 65.0° |
| C25 | C24 | H241 | H242 | 119.6° | 119.9° |
| C24 | C25 | C26 | H251 | 119.4° | 120.0° |
| C24 | C25 | C26 | H252 | 120.0° | 120.0° |
| C24 | C25 | H251 | H252 | 119.6° | 120.0° |
| C24 | C25 | C26 | N27 | 159.1° | 180.0° |
| C24 | C25 | C26 | H261 | 38.5° | 60.0° |
| C24 | C25 | C26 | H262 | 80.9° | 60.0° |
| H241 | C24 | C25 | C26 | 60.6° | 60.0° |
| H241 | C24 | C25 | H251 | 180.0° | 180.0° |
| H241 | C24 | C25 | H252 | 59.5° | 60.0° |
| H242 | C24 | C25 | C26 | 60.2° | 60.0° |
| H242 | C24 | C25 | H251 | 59.2° | 60.1° |
| H242 | C24 | C25 | H252 | 179.8° | 179.9° |
| C26 | C25 | H251 | H252 | 119.6° | 120.0° |
| C25 | C26 | N27 | H261 | 120.6° | 120.0° |
| C25 | C26 | N27 | H262 | 120.0° | 120.0° |
| C25 | C26 | H261 | H262 | 120.4° | 120.0° |
| C25 | C26 | N27 | C28 | 165.5° | 180.0° |
| C25 | C26 | N27 | H27 | 14.5° | 0.1° |
| H251 | C25 | C26 | N27 | 81.5° | 60.0° |
| H251 | C25 | C26 | H261 | 157.9° | 180.0° |
| H251 | C25 | C26 | H262 | 38.5° | 60.0° |
| H252 | C25 | C26 | N27 | 39.0° | 60.0° |
| H252 | C25 | C26 | H261 | 81.6° | 60.0° |
| H252 | C25 | C26 | H262 | 159.0° | 180.0° |
| N27 | C26 | H261 | H262 | 120.4° | 120.0° |
| C26 | N27 | C28 | H27 | 180.0° | 179.9° |
| C26 | N27 | C28 | N29 | 161.8° | 180.0° |
| C26 | N27 | C28 | O30 | 18.6° | 0.0° |
| H261 | C26 | N27 | C28 | 73.9° | 60.1° |
| H261 | C26 | N27 | H27 | 106.1° | 119.9° |
| H262 | C26 | N27 | C28 | 45.5° | 60.0° |
| H262 | C26 | N27 | H27 | 134.5° | 120.1° |
| N27 | C28 | N29 | O30 | 179.6° | 180.0° |
| N27 | C28 | N29 | H291 | 0.0° | 0.1° |
| N27 | C28 | N29 | H292 | 180.0° | 180.0° |
| H27 | N27 | C28 | N29 | 18.2° | 0.1° |
| H27 | N27 | C28 | O30 | 161.4° | 179.9° |
| C28 | N29 | H291 | H292 | 180.0° | 179.9° |
| O30 | C28 | N29 | H291 | 179.5° | 179.9° |
| O30 | C28 | N29 | H292 | 0.4° | 0.0° |
| O32 | C31 | N33 | C34 | 1.1° | 0.0° |
| O32 | C31 | N33 | H33 | 178.9° | 180.0° |
| C31 | N33 | C34 | H33 | 180.0° | 180.0° |
| C31 | N33 | C34 | C35 | 62.0° | 155.0° |
| C31 | N33 | C34 | C42 | 177.5° | 85.0° |
| C31 | N33 | C34 | H34 | 57.7° | 35.0° |
| N33 | C34 | C35 | C42 | 120.7° | 120.0° |
| N33 | C34 | C35 | H34 | 119.6° | 120.0° |
| N33 | C34 | C42 | H34 | 119.6° | 120.0° |
| N33 | C34 | C35 | C36 | 163.2° | 39.7° |
| N33 | C34 | C35 | C40 | 16.5° | 139.9° |
| N33 | C34 | C42 | H421 | 162.9° | 60.1° |
| N33 | C34 | C42 | H422 | 42.9° | 60.0° |
| N33 | C34 | C42 | H423 | 77.1° | 180.0° |
| H33 | N33 | C34 | C35 | 118.0° | 25.0° |
| H33 | N33 | C34 | C42 | 2.5° | 95.0° |
| H33 | N33 | C34 | H34 | 122.3° | 145.0° |
| C35 | C34 | C42 | H34 | 119.7° | 120.0° |
| C34 | C35 | C36 | C40 | 179.8° | 179.6° |
| C34 | C35 | C36 | C37 | 179.6° | 179.8° |
| C34 | C35 | C36 | H36 | 0.5° | 0.3° |
| C34 | C35 | C40 | C39 | 179.5° | 180.0° |
| C34 | C35 | C40 | H40 | 0.4° | 0.1° |
| C35 | C34 | C42 | H421 | 76.4° | 60.0° |
| C35 | C34 | C42 | H422 | 163.6° | 179.9° |
| C35 | C34 | C42 | H423 | 43.6° | 60.0° |
| C42 | C34 | C35 | C36 | 76.1° | 80.3° |
| C42 | C34 | C35 | C40 | 104.1° | 100.1° |
| C34 | C42 | H421 | H422 | 120.0° | 120.1° |
| C34 | C42 | H421 | H423 | 120.0° | 120.0° |
| C34 | C42 | H422 | H423 | 120.0° | 120.0° |
| H34 | C34 | C35 | C36 | 43.7° | 159.7° |
| H34 | C34 | C35 | C40 | 136.1° | 19.9° |
| H34 | C34 | C42 | H421 | 43.3° | 179.9° |
| H34 | C34 | C42 | H422 | 76.7° | 60.0° |
| H34 | C34 | C42 | H423 | 163.3° | 60.0° |
| C35 | C36 | C37 | H36 | 180.0° | 179.5° |
| C35 | C36 | C37 | C38 | 0.1° | 0.5° |
| C35 | C36 | C37 | H37 | 179.9° | 179.7° |
| C36 | C35 | C40 | C39 | 0.2° | 0.3° |
| C36 | C35 | C40 | H40 | 179.8° | 179.7° |
| C40 | C35 | C36 | C37 | 0.2° | 0.6° |
| C40 | C35 | C36 | H36 | 179.8° | 179.9° |
| C35 | C40 | C39 | C38 | 0.1° | 0.0° |
| C35 | C40 | C39 | H40 | 180.0° | 179.9° |
| C35 | C40 | C39 | H39 | 179.9° | 179.9° |
| C36 | C37 | C38 | H37 | 180.0° | 179.8° |
| C36 | C37 | C38 | C39 | 0.0° | 0.2° |
| C36 | C37 | C38 | BR41 | 179.8° | 179.7° |
| H36 | C36 | C37 | C38 | 179.9° | 180.0° |
| H36 | C36 | C37 | H37 | 0.1° | 0.2° |
| C37 | C38 | C39 | BR41 | 179.8° | 179.9° |
| C37 | C38 | C39 | C40 | 0.0° | 0.1° |
| C37 | C38 | C39 | H39 | 180.0° | 180.0° |
| H37 | C37 | C38 | C39 | 180.0° | 180.0° |
| H37 | C37 | C38 | BR41 | 0.2° | 0.1° |
| C38 | C39 | C40 | H39 | 180.0° | 180.0° |
| C38 | C39 | C40 | H40 | 179.9° | 179.9° |
| BR41 | C38 | C39 | C40 | 179.8° | 179.9° |
| BR41 | C38 | C39 | H39 | 0.2° | 0.1° |
| H39 | C39 | C40 | H40 | 0.1° | 0.0° |
| H421 | C42 | H422 | H423 | 120.0° | 120.0° |
