00R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.64Å | |
| C01 | C06 | sing | 1.53Å | 1.66Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C02 | C03 | sing | 1.53Å | 1.56Å | |
| C02 | N20 | sing | 1.47Å | 1.49Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C03 | C04 | sing | 1.53Å | 1.66Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C03 | H03A | sing | 1.09Å | 1.10Å | |
| C04 | C05 | sing | 1.53Å | 1.64Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| C04 | H04A | sing | 1.09Å | 1.10Å | |
| C06 | C05 | sing | 1.53Å | 1.57Å | |
| C05 | C22 | sing | 1.51Å | 1.24Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H06A | sing | 1.09Å | 1.10Å | |
| C08 | N07 | sing | 1.35Å | 1.40Å | |
| C12 | N07 | sing | 1.35Å | 1.39Å | |
| N07 | C31 | sing | 1.46Å | 1.45Å | |
| N10 | C08 | sing | 1.33Å | 1.39Å | |
| O09 | C08 | doub | 1.22Å | 1.24Å | |
| C14 | N10 | sing | 1.47Å | 1.45Å | |
| N10 | N11 | sing | 1.42Å | 1.39Å | |
| C17 | N11 | sing | 1.47Å | 1.46Å | |
| N11 | C12 | sing | 1.33Å | 1.39Å | |
| C12 | O13 | doub | 1.22Å | 1.23Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.31Å | 1.35Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | sing | 1.51Å | 1.55Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| O19 | C18 | doub | 1.21Å | 1.46Å | |
| C18 | N20 | sing | 1.35Å | 1.60Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| C22 | C26 | doub | 1.34Å | 1.32Å | Aromatic |
| C22 | N23 | sing | 1.38Å | 1.40Å | Aromatic |
| N23 | C24 | sing | 1.36Å | 1.36Å | Aromatic |
| N25 | C24 | doub | 1.31Å | 1.32Å | Aromatic |
| C24 | N27 | sing | 1.39Å | 1.34Å | |
| C26 | N25 | sing | 1.34Å | 1.48Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| N27 | HN2A | sing | 0.97Å | 1.00Å | |
| C31 | C32 | sing | 1.53Å | 1.51Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C32 | S33 | sing | 1.81Å | 1.79Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C36 | S33 | sing | 1.76Å | 1.77Å | |
| S33 | O34 | doub | 1.42Å | 1.48Å | |
| S33 | O35 | doub | 1.42Å | 1.45Å | |
| C41 | C36 | doub | 1.38Å | 1.41Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C38 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C39 | C38 | sing | 1.38Å | 1.38Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C40 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | C41 | sing | 1.38Å | 1.39Å | Aromatic |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 108.4° | 109.5° |
| C02 | C01 | H01 | 109.8° | 109.4° |
| C02 | C01 | H01A | 109.8° | 109.5° |
| C01 | C02 | C03 | 109.2° | 109.5° |
| C01 | C02 | N20 | 113.5° | 109.4° |
| C01 | C02 | H02 | 108.3° | 109.5° |
| C06 | C01 | H01 | 109.9° | 109.5° |
| C06 | C01 | H01A | 109.8° | 109.5° |
| C01 | C06 | C05 | 112.1° | 109.5° |
| C01 | C06 | H06 | 108.6° | 109.5° |
| C01 | C06 | H06A | 108.6° | 109.5° |
| H01 | C01 | H01A | 109.1° | 109.5° |
| C03 | C02 | N20 | 113.1° | 109.4° |
| C03 | C02 | H02 | 108.6° | 109.5° |
| C02 | C03 | C04 | 114.7° | 109.4° |
| C02 | C03 | H03 | 107.8° | 109.5° |
| C02 | C03 | H03A | 107.8° | 109.5° |
| N20 | C02 | H02 | 103.9° | 109.5° |
| C02 | N20 | C18 | 114.8° | 120.0° |
| C02 | N20 | HN20 | 122.6° | 120.1° |
| C04 | C03 | H03 | 107.8° | 109.5° |
| C04 | C03 | H03A | 107.7° | 109.5° |
| C03 | C04 | C05 | 107.2° | 109.5° |
| C03 | C04 | H04 | 110.2° | 109.5° |
| C03 | C04 | H04A | 110.2° | 109.5° |
| H03 | C03 | H03A | 111.1° | 109.5° |
| C05 | C04 | H04 | 110.2° | 109.5° |
| C05 | C04 | H04A | 110.2° | 109.5° |
| C04 | C05 | C06 | 113.5° | 109.5° |
| C04 | C05 | C22 | 107.7° | 109.5° |
| C04 | C05 | H05 | 108.3° | 109.5° |
| H04 | C04 | H04A | 108.7° | 109.5° |
| C06 | C05 | C22 | 110.5° | 109.5° |
| C06 | C05 | H05 | 105.4° | 109.4° |
| C05 | C06 | H06 | 108.6° | 109.4° |
| C05 | C06 | H06A | 108.6° | 109.4° |
| C22 | C05 | H05 | 111.5° | 109.5° |
| C05 | C22 | C26 | 125.9° | 126.5° |
| C05 | C22 | N23 | 127.7° | 126.5° |
| H06 | C06 | H06A | 110.4° | 109.5° |
| C08 | N07 | C12 | 109.4° | 109.3° |
| C08 | N07 | C31 | 126.2° | 125.4° |
| N07 | C08 | N10 | 107.3° | 108.2° |
| N07 | C08 | O09 | 127.5° | 125.9° |
| C12 | N07 | C31 | 124.3° | 125.3° |
| N07 | C12 | N11 | 106.3° | 108.1° |
| N07 | C12 | O13 | 125.8° | 125.9° |
| N07 | C31 | C32 | 113.0° | 109.5° |
| N07 | C31 | H31 | 108.3° | 109.5° |
| N07 | C31 | H31A | 108.3° | 109.4° |
| N10 | C08 | O09 | 125.2° | 125.9° |
| C08 | N10 | C14 | 126.4° | 131.9° |
| C08 | N10 | N11 | 107.4° | 107.2° |
| C14 | N10 | N11 | 122.7° | 121.0° |
| N10 | C14 | C15 | 112.6° | 107.5° |
| N10 | C14 | H14 | 108.4° | 109.9° |
| N10 | C14 | H14A | 108.4° | 109.8° |
| N10 | N11 | C17 | 120.9° | 121.0° |
| N10 | N11 | C12 | 109.6° | 107.2° |
| C17 | N11 | C12 | 128.5° | 131.8° |
| N11 | C17 | C16 | 111.1° | 107.4° |
| N11 | C17 | C18 | 107.1° | 109.8° |
| N11 | C17 | H17 | 111.3° | 109.8° |
| N11 | C12 | O13 | 127.8° | 126.0° |
| C15 | C14 | H14 | 108.4° | 109.8° |
| C15 | C14 | H14A | 108.4° | 109.9° |
| C14 | C15 | C16 | 120.0° | 122.4° |
| C14 | C15 | H15 | 120.0° | 118.8° |
| H14 | C14 | H14A | 110.5° | 109.9° |
| C16 | C15 | H15 | 120.0° | 118.8° |
| C15 | C16 | C17 | 126.2° | 122.3° |
| C15 | C16 | H16 | 116.9° | 118.9° |
| C17 | C16 | H16 | 116.9° | 118.8° |
| C16 | C17 | C18 | 113.2° | 109.9° |
| C16 | C17 | H17 | 105.0° | 109.8° |
| C18 | C17 | H17 | 109.2° | 110.0° |
| C17 | C18 | O19 | 122.9° | 120.1° |
| C17 | C18 | N20 | 118.2° | 120.0° |
| O19 | C18 | N20 | 118.8° | 120.0° |
| C18 | N20 | HN20 | 122.6° | 119.9° |
| C26 | C22 | N23 | 106.2° | 106.9° |
| C22 | C26 | N25 | 108.8° | 108.3° |
| C22 | C26 | H26 | 125.6° | 125.8° |
| C22 | N23 | C24 | 109.8° | 107.0° |
| C22 | N23 | HN23 | 125.1° | 126.4° |
| N23 | C24 | N25 | 109.5° | 108.4° |
| N23 | C24 | N27 | 119.7° | 125.7° |
| C24 | N23 | HN23 | 125.1° | 126.6° |
| N25 | C24 | N27 | 130.8° | 125.8° |
| C24 | N25 | C26 | 105.7° | 109.3° |
| C24 | N27 | HN27 | 109.5° | 120.0° |
| C24 | N27 | HN2A | 109.4° | 119.9° |
| N25 | C26 | H26 | 125.6° | 125.9° |
| HN27 | N27 | HN2A | 109.5° | 120.0° |
| C32 | C31 | H31 | 108.3° | 109.5° |
| C32 | C31 | H31A | 108.3° | 109.5° |
| C31 | C32 | S33 | 113.7° | 109.4° |
| C31 | C32 | H32 | 108.1° | 109.5° |
| C31 | C32 | H32A | 108.1° | 109.4° |
| H31 | C31 | H31A | 110.6° | 109.4° |
| S33 | C32 | H32 | 108.1° | 109.5° |
| S33 | C32 | H32A | 108.1° | 109.5° |
| C32 | S33 | C36 | 106.5° | 104.4° |
| C32 | S33 | O34 | 105.5° | 110.5° |
| C32 | S33 | O35 | 107.1° | 110.6° |
| H32 | C32 | H32A | 110.8° | 109.5° |
| C36 | S33 | O34 | 109.3° | 104.2° |
| C36 | S33 | O35 | 112.6° | 104.3° |
| S33 | C36 | C41 | 120.5° | 119.9° |
| S33 | C36 | C37 | 121.1° | 120.0° |
| O34 | S33 | O35 | 115.2° | 121.0° |
| C41 | C36 | C37 | 118.4° | 120.0° |
| C36 | C41 | C40 | 121.3° | 119.9° |
| C36 | C41 | H41 | 119.4° | 120.0° |
| C36 | C37 | C38 | 120.0° | 120.0° |
| C36 | C37 | H37 | 120.0° | 120.0° |
| C38 | C37 | H37 | 120.0° | 120.0° |
| C37 | C38 | C39 | 120.7° | 120.0° |
| C37 | C38 | H38 | 119.7° | 120.0° |
| C39 | C38 | H38 | 119.6° | 120.0° |
| C38 | C39 | C40 | 120.5° | 120.0° |
| C38 | C39 | H39 | 119.7° | 120.0° |
| C40 | C39 | H39 | 119.8° | 120.0° |
| C39 | C40 | C41 | 119.1° | 120.0° |
| C39 | C40 | H40 | 120.5° | 120.0° |
| C41 | C40 | H40 | 120.4° | 120.0° |
| C40 | C41 | H41 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H01 | 120.0° | 119.9° |
| C02 | C01 | C06 | H01A | 120.0° | 120.0° |
| C02 | C01 | H01 | H01A | 120.4° | 120.0° |
| C01 | C02 | C03 | N20 | 127.4° | 120.0° |
| C01 | C02 | C03 | H02 | 117.9° | 120.0° |
| C01 | C02 | N20 | H02 | 117.3° | 120.0° |
| C01 | C02 | C03 | C04 | 43.7° | 60.0° |
| C01 | C02 | C03 | H03 | 76.3° | 180.0° |
| C01 | C02 | C03 | H03A | 163.7° | 60.0° |
| C02 | C01 | C06 | C05 | 24.1° | 59.9° |
| C02 | C01 | C06 | H06 | 95.8° | 179.9° |
| C02 | C01 | C06 | H06A | 144.1° | 60.0° |
| C01 | C02 | N20 | C18 | 141.8° | 155.0° |
| C01 | C02 | N20 | HN20 | 38.3° | 25.0° |
| C06 | C01 | H01 | H01A | 120.5° | 120.1° |
| C06 | C01 | C02 | C03 | 67.0° | 60.0° |
| C06 | C01 | C02 | N20 | 60.2° | 180.0° |
| C06 | C01 | C02 | H02 | 174.9° | 60.1° |
| C01 | C06 | C05 | C04 | 38.7° | 60.0° |
| C01 | C06 | C05 | H06 | 120.0° | 120.0° |
| C01 | C06 | C05 | H06A | 120.0° | 120.0° |
| C01 | C06 | C05 | C22 | 159.9° | 180.0° |
| C01 | C06 | C05 | H05 | 79.6° | 60.0° |
| C01 | C06 | H06 | H06A | 118.9° | 120.0° |
| H01 | C01 | C02 | C03 | 173.0° | 60.0° |
| H01 | C01 | C02 | N20 | 59.9° | 60.0° |
| H01 | C01 | C02 | H02 | 54.9° | 180.0° |
| H01 | C01 | C06 | C05 | 144.1° | 60.0° |
| H01 | C01 | C06 | H06 | 24.2° | 60.0° |
| H01 | C01 | C06 | H06A | 95.9° | 179.9° |
| H01A | C01 | C02 | C03 | 53.0° | 179.9° |
| H01A | C01 | C02 | N20 | 179.8° | 60.0° |
| H01A | C01 | C02 | H02 | 65.1° | 60.0° |
| H01A | C01 | C06 | C05 | 95.9° | 180.0° |
| H01A | C01 | C06 | H06 | 144.2° | 60.0° |
| H01A | C01 | C06 | H06A | 24.1° | 60.0° |
| C03 | C02 | N20 | H02 | 117.6° | 120.0° |
| C02 | C03 | C04 | H03 | 120.0° | 120.0° |
| C02 | C03 | C04 | H03A | 120.0° | 120.0° |
| C02 | C03 | H03 | H03A | 117.9° | 120.0° |
| C02 | C03 | C04 | C05 | 17.2° | 60.0° |
| C02 | C03 | C04 | H04 | 102.8° | 60.0° |
| C02 | C03 | C04 | H04A | 137.2° | 180.0° |
| C03 | C02 | N20 | C18 | 93.1° | 85.0° |
| C03 | C02 | N20 | HN20 | 86.9° | 95.0° |
| N20 | C02 | C03 | C04 | 83.7° | 180.0° |
| N20 | C02 | C03 | H03 | 156.3° | 60.1° |
| N20 | C02 | C03 | H03A | 36.3° | 60.0° |
| C02 | N20 | C18 | C17 | 174.1° | 180.0° |
| C02 | N20 | C18 | O19 | 3.1° | 0.0° |
| C02 | N20 | C18 | HN20 | 180.0° | 180.0° |
| H02 | C02 | C03 | C04 | 161.6° | 60.0° |
| H02 | C02 | C03 | H03 | 41.6° | 59.9° |
| H02 | C02 | C03 | H03A | 78.4° | 180.0° |
| H02 | C02 | N20 | C18 | 24.4° | 35.0° |
| H02 | C02 | N20 | HN20 | 155.6° | 145.0° |
| C04 | C03 | H03 | H03A | 117.8° | 120.0° |
| C03 | C04 | C05 | H04 | 120.0° | 120.0° |
| C03 | C04 | C05 | H04A | 120.0° | 120.0° |
| C03 | C04 | H04 | H04A | 120.9° | 120.0° |
| C03 | C04 | C05 | C06 | 61.6° | 60.0° |
| C03 | C04 | C05 | C22 | 175.7° | 180.0° |
| C03 | C04 | C05 | H05 | 55.1° | 59.9° |
| H03 | C03 | C04 | C05 | 137.2° | 180.0° |
| H03 | C03 | C04 | H04 | 17.2° | 60.0° |
| H03 | C03 | C04 | H04A | 102.8° | 60.0° |
| H03A | C03 | C04 | C05 | 102.8° | 60.0° |
| H03A | C03 | C04 | H04 | 137.2° | 179.9° |
| H03A | C03 | C04 | H04A | 17.2° | 60.1° |
| C05 | C04 | H04 | H04A | 120.9° | 120.0° |
| C04 | C05 | C06 | C22 | 121.1° | 120.0° |
| C04 | C05 | C06 | H05 | 118.4° | 119.9° |
| C04 | C05 | C22 | H05 | 118.7° | 120.0° |
| C04 | C05 | C06 | H06 | 158.7° | 180.0° |
| C04 | C05 | C06 | H06A | 81.2° | 60.0° |
| C04 | C05 | C22 | C26 | 131.0° | 35.0° |
| C04 | C05 | C22 | N23 | 54.3° | 145.3° |
| H04 | C04 | C05 | C06 | 58.4° | 60.0° |
| H04 | C04 | C05 | C22 | 64.3° | 60.0° |
| H04 | C04 | C05 | H05 | 175.1° | 179.9° |
| H04A | C04 | C05 | C06 | 178.4° | 180.0° |
| H04A | C04 | C05 | C22 | 55.7° | 60.0° |
| H04A | C04 | C05 | H05 | 64.9° | 60.1° |
| C06 | C05 | C22 | H05 | 116.8° | 120.0° |
| C05 | C06 | H06 | H06A | 119.0° | 120.0° |
| C06 | C05 | C22 | C26 | 6.5° | 85.0° |
| C06 | C05 | C22 | N23 | 178.8° | 94.7° |
| C22 | C05 | C06 | H06 | 80.1° | 60.0° |
| C22 | C05 | C06 | H06A | 39.9° | 60.0° |
| C05 | C22 | C26 | N23 | 175.6° | 179.7° |
| C05 | C22 | N23 | C24 | 176.9° | 180.0° |
| C05 | C22 | C26 | N25 | 177.0° | 179.9° |
| C05 | C22 | C26 | H26 | 3.1° | 0.0° |
| C05 | C22 | N23 | HN23 | 3.1° | 0.1° |
| H05 | C05 | C06 | H06 | 40.4° | 60.0° |
| H05 | C05 | C06 | H06A | 160.4° | 179.9° |
| H05 | C05 | C22 | C26 | 110.3° | 155.1° |
| H05 | C05 | C22 | N23 | 64.4° | 25.3° |
| C08 | N07 | C12 | C31 | 176.5° | 179.8° |
| N07 | C08 | N10 | O09 | 179.2° | 180.0° |
| N07 | C08 | N10 | C14 | 158.4° | 180.0° |
| N07 | C08 | N10 | N11 | 0.6° | 0.0° |
| C08 | N07 | C12 | N11 | 1.5° | 0.4° |
| C08 | N07 | C12 | O13 | 178.8° | 180.0° |
| C08 | N07 | C31 | C32 | 47.2° | 90.0° |
| C08 | N07 | C31 | H31 | 167.2° | 150.0° |
| C08 | N07 | C31 | H31A | 72.8° | 30.0° |
| C12 | N07 | C08 | N10 | 0.6° | 0.2° |
| C12 | N07 | C08 | O09 | 179.7° | 179.7° |
| N07 | C12 | N11 | N10 | 1.9° | 0.4° |
| N07 | C12 | N11 | C17 | 166.2° | 179.9° |
| N07 | C12 | N11 | O13 | 177.2° | 179.6° |
| C12 | N07 | C31 | C32 | 136.8° | 90.3° |
| C12 | N07 | C31 | H31 | 16.8° | 29.8° |
| C12 | N07 | C31 | H31A | 103.2° | 149.7° |
| C31 | N07 | C08 | N10 | 175.9° | 180.0° |
| C31 | N07 | C08 | O09 | 3.3° | 0.0° |
| C31 | N07 | C12 | N11 | 175.0° | 179.8° |
| C31 | N07 | C12 | O13 | 2.3° | 0.2° |
| N07 | C31 | C32 | H31 | 120.0° | 120.0° |
| N07 | C31 | C32 | H31A | 120.0° | 120.0° |
| N07 | C31 | H31 | H31A | 118.5° | 119.9° |
| N07 | C31 | C32 | S33 | 81.9° | 180.0° |
| N07 | C31 | C32 | H32 | 158.1° | 60.0° |
| N07 | C31 | C32 | H32A | 38.1° | 60.1° |
| C08 | N10 | C14 | N11 | 156.0° | 180.0° |
| C08 | N10 | N11 | C17 | 167.6° | 180.0° |
| C08 | N10 | N11 | C12 | 1.5° | 0.3° |
| C08 | N10 | C14 | C15 | 178.2° | 147.4° |
| C08 | N10 | C14 | H14 | 61.8° | 28.0° |
| C08 | N10 | C14 | H14A | 58.2° | 93.0° |
| O09 | C08 | N10 | C14 | 22.5° | 0.0° |
| O09 | C08 | N10 | N11 | 178.6° | 180.0° |
| C14 | N10 | N11 | C17 | 32.5° | 0.0° |
| C14 | N10 | N11 | C12 | 158.4° | 179.7° |
| N10 | C14 | C15 | H14 | 120.0° | 119.5° |
| N10 | C14 | C15 | H14A | 120.0° | 119.5° |
| N10 | C14 | H14 | H14A | 118.7° | 120.9° |
| N10 | C14 | C15 | C16 | 9.9° | 33.1° |
| N10 | C14 | C15 | H15 | 170.1° | 146.8° |
| N10 | N11 | C17 | C12 | 166.9° | 179.7° |
| N10 | N11 | C12 | O13 | 179.1° | 180.0° |
| N11 | N10 | C14 | C15 | 25.8° | 32.6° |
| N11 | N10 | C14 | H14 | 94.2° | 152.1° |
| N11 | N10 | C14 | H14A | 145.8° | 86.9° |
| N10 | N11 | C17 | C16 | 19.5° | 32.6° |
| N10 | N11 | C17 | C18 | 104.5° | 86.9° |
| N10 | N11 | C17 | H17 | 136.2° | 152.0° |
| C17 | N11 | C12 | O13 | 11.0° | 0.3° |
| N11 | C17 | C16 | C15 | 4.6° | 33.2° |
| N11 | C17 | C16 | C18 | 120.5° | 119.4° |
| N11 | C17 | C16 | H17 | 120.5° | 119.5° |
| N11 | C17 | C16 | H16 | 175.4° | 146.9° |
| N11 | C17 | C18 | H17 | 120.6° | 121.0° |
| N11 | C17 | C18 | O19 | 77.7° | 2.0° |
| N11 | C17 | C18 | N20 | 105.2° | 178.0° |
| C12 | N11 | C17 | C16 | 173.6° | 147.8° |
| C12 | N11 | C17 | C18 | 62.4° | 92.8° |
| C12 | N11 | C17 | H17 | 56.9° | 28.3° |
| C15 | C14 | H14 | H14A | 118.7° | 121.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.6° | 0.1° |
| C14 | C15 | C16 | H16 | 179.4° | 180.0° |
| H14 | C14 | C15 | C16 | 110.1° | 152.6° |
| H14 | C14 | C15 | H15 | 69.9° | 27.4° |
| H14A | C14 | C15 | C16 | 129.9° | 86.4° |
| H14A | C14 | C15 | H15 | 50.1° | 93.7° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 116.0° | 86.3° |
| C15 | C16 | C17 | H17 | 125.0° | 152.6° |
| H15 | C15 | C16 | C17 | 179.4° | 180.0° |
| H15 | C15 | C16 | H16 | 0.6° | 0.1° |
| C16 | C17 | C18 | H17 | 116.6° | 121.0° |
| C16 | C17 | C18 | O19 | 45.1° | 120.0° |
| C16 | C17 | C18 | N20 | 132.0° | 60.0° |
| H16 | C16 | C17 | C18 | 64.1° | 93.6° |
| H16 | C16 | C17 | H17 | 54.9° | 27.5° |
| C17 | C18 | O19 | N20 | 177.1° | 180.0° |
| C17 | C18 | N20 | HN20 | 5.9° | 0.0° |
| H17 | C17 | C18 | O19 | 161.7° | 119.0° |
| H17 | C17 | C18 | N20 | 15.4° | 61.0° |
| O19 | C18 | N20 | HN20 | 176.9° | 180.0° |
| C26 | C22 | N23 | C24 | 1.4° | 0.3° |
| C22 | C26 | N25 | C24 | 0.8° | 0.4° |
| C22 | C26 | N25 | H26 | 180.0° | 179.9° |
| C26 | C22 | N23 | HN23 | 178.6° | 179.8° |
| C22 | N23 | C24 | HN23 | 180.0° | 179.9° |
| C22 | N23 | C24 | N25 | 0.9° | 0.0° |
| C22 | N23 | C24 | N27 | 177.7° | 180.0° |
| N23 | C22 | C26 | N25 | 1.3° | 0.4° |
| N23 | C22 | C26 | H26 | 178.7° | 179.7° |
| N23 | C24 | N25 | N27 | 178.4° | 180.0° |
| N23 | C24 | N25 | C26 | 0.1° | 0.2° |
| N23 | C24 | N27 | HN27 | 178.3° | 0.0° |
| N23 | C24 | N27 | HN2A | 58.3° | 180.0° |
| C24 | N25 | C26 | H26 | 179.2° | 179.7° |
| N25 | C24 | N27 | HN27 | 0.0° | 180.0° |
| N25 | C24 | N27 | HN2A | 120.0° | 0.0° |
| N25 | C24 | N23 | HN23 | 179.1° | 179.9° |
| N27 | C24 | N25 | C26 | 178.4° | 179.7° |
| C24 | N27 | HN27 | HN2A | 120.0° | 180.0° |
| N27 | C24 | N23 | HN23 | 2.2° | 0.1° |
| C32 | C31 | H31 | H31A | 118.5° | 120.0° |
| C31 | C32 | S33 | H32 | 120.0° | 120.0° |
| C31 | C32 | S33 | H32A | 120.0° | 119.9° |
| C31 | C32 | H32 | H32A | 118.2° | 120.0° |
| C31 | C32 | S33 | C36 | 83.4° | 180.0° |
| C31 | C32 | S33 | O34 | 32.7° | 68.4° |
| C31 | C32 | S33 | O35 | 156.0° | 68.4° |
| H31 | C31 | C32 | S33 | 38.1° | 60.0° |
| H31 | C31 | C32 | H32 | 81.9° | 180.0° |
| H31 | C31 | C32 | H32A | 158.1° | 60.0° |
| H31A | C31 | C32 | S33 | 158.1° | 60.0° |
| H31A | C31 | C32 | H32 | 38.1° | 60.0° |
| H31A | C31 | C32 | H32A | 81.9° | 180.0° |
| S33 | C32 | H32 | H32A | 118.3° | 120.1° |
| C32 | S33 | C36 | O34 | 113.6° | 116.0° |
| C32 | S33 | C36 | O35 | 117.1° | 116.1° |
| C32 | S33 | O34 | O35 | 117.9° | 131.6° |
| C32 | S33 | C36 | C41 | 45.4° | 90.3° |
| C32 | S33 | C36 | C37 | 132.8° | 90.0° |
| H32 | C32 | S33 | C36 | 156.6° | 60.1° |
| H32 | C32 | S33 | O34 | 87.3° | 171.6° |
| H32 | C32 | S33 | O35 | 36.0° | 51.6° |
| H32A | C32 | S33 | C36 | 36.6° | 60.0° |
| H32A | C32 | S33 | O34 | 152.7° | 51.5° |
| H32A | C32 | S33 | O35 | 84.1° | 171.7° |
| C36 | S33 | O34 | O35 | 127.9° | 116.7° |
| S33 | C36 | C41 | C37 | 178.2° | 179.7° |
| S33 | C36 | C37 | C38 | 177.3° | 180.0° |
| S33 | C36 | C37 | H37 | 2.7° | 0.0° |
| S33 | C36 | C41 | C40 | 177.5° | 179.7° |
| S33 | C36 | C41 | H41 | 2.5° | 0.2° |
| O34 | S33 | C36 | C41 | 158.9° | 153.7° |
| O34 | S33 | C36 | C37 | 19.2° | 26.1° |
| O35 | S33 | C36 | C41 | 71.7° | 25.8° |
| O35 | S33 | C36 | C37 | 110.1° | 153.9° |
| C41 | C36 | C37 | C38 | 0.8° | 0.3° |
| C41 | C36 | C37 | H37 | 179.1° | 179.7° |
| C36 | C41 | C40 | C39 | 0.0° | 0.6° |
| C36 | C41 | C40 | H41 | 180.0° | 179.4° |
| C36 | C41 | C40 | H40 | 180.0° | 179.7° |
| C36 | C37 | C38 | H37 | 180.0° | 179.9° |
| C36 | C37 | C38 | C39 | 0.3° | 0.0° |
| C36 | C37 | C38 | H38 | 179.7° | 180.0° |
| C37 | C36 | C41 | C40 | 0.7° | 0.6° |
| C37 | C36 | C41 | H41 | 179.3° | 180.0° |
| C37 | C38 | C39 | H38 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 0.3° | 0.0° |
| C37 | C38 | C39 | H39 | 179.7° | 180.0° |
| H37 | C37 | C38 | C39 | 179.6° | 180.0° |
| H37 | C37 | C38 | H38 | 0.4° | 0.0° |
| C38 | C39 | C40 | H39 | 180.0° | 180.0° |
| C38 | C39 | C40 | C41 | 0.5° | 0.3° |
| C38 | C39 | C40 | H40 | 179.5° | 180.0° |
| H38 | C38 | C39 | C40 | 179.7° | 180.0° |
| H38 | C38 | C39 | H39 | 0.3° | 0.0° |
| C39 | C40 | C41 | H40 | 180.0° | 179.7° |
| C39 | C40 | C41 | H41 | 180.0° | 180.0° |
| H39 | C39 | C40 | C41 | 179.5° | 179.7° |
| H39 | C39 | C40 | H40 | 0.5° | 0.0° |
| H40 | C40 | C41 | H41 | 0.0° | 0.3° |
