A1JL4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| N03 | C02 | sing | 1.37Å | 1.33Å | Aromatic |
| C04 | N03 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.43Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C07 | doub | 1.37Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C09 | sing | 1.46Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| O13 | C12 | doub | 1.21Å | 1.18Å | |
| N14 | C12 | sing | 1.35Å | 1.46Å | |
| C15 | N14 | sing | 1.47Å | 1.45Å | |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| F20 | C19 | sing | 1.35Å | 1.37Å | |
| C21 | C19 | doub | 1.38Å | 1.36Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| F23 | C22 | sing | 1.35Å | 1.35Å | |
| C24 | C22 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C25 | C15 | sing | 1.51Å | 1.52Å | |
| N26 | C25 | doub | 1.30Å | 1.30Å | Aromatic |
| N27 | N26 | sing | 1.29Å | 1.36Å | Aromatic |
| C28 | N27 | doub | 1.31Å | 1.32Å | Aromatic |
| C30 | S29 | sing | 1.81Å | 1.83Å | |
| C31 | C30 | sing | 1.51Å | 1.55Å | |
| N32 | C31 | sing | 1.35Å | 1.46Å | |
| O33 | C31 | doub | 1.21Å | 1.20Å | |
| S29 | C28 | sing | 1.76Å | 1.81Å | |
| N34 | C28 | sing | 1.37Å | 1.33Å | Aromatic |
| C35 | N34 | sing | 1.40Å | 1.34Å | |
| C36 | C35 | doub | 1.39Å | 1.38Å | Aromatic |
| C37 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| C38 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C39 | doub | 1.38Å | 1.38Å | Aromatic |
| C39 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C41 | C38 | sing | 1.51Å | 1.55Å | |
| C42 | C41 | sing | 1.53Å | 1.53Å | |
| C43 | C41 | sing | 1.53Å | 1.54Å | |
| C44 | C41 | sing | 1.53Å | 1.54Å | |
| C02 | C10 | doub | 1.34Å | 1.38Å | Aromatic |
| C04 | C09 | doub | 1.41Å | 1.38Å | Aromatic |
| C17 | C24 | sing | 1.38Å | 1.36Å | Aromatic |
| C25 | N34 | sing | 1.37Å | 1.34Å | Aromatic |
| C35 | C40 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| N32 | H321 | sing | 0.97Å | 1.00Å | |
| N32 | H322 | sing | 0.97Å | 1.00Å | |
| C36 | H361 | sing | 1.08Å | 1.08Å | |
| C37 | H371 | sing | 1.08Å | 1.08Å | |
| C39 | H391 | sing | 1.08Å | 1.08Å | |
| C40 | H401 | 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 | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C43 | H433 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C44 | H443 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 129.6° | 125.0° |
| C01 | C02 | C10 | 122.3° | 125.0° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | N03 | C04 | 109.8° | 109.9° |
| N03 | C02 | C10 | 108.1° | 110.0° |
| C02 | N03 | H031 | 125.1° | 125.1° |
| N03 | C04 | C05 | 131.8° | 133.5° |
| N03 | C04 | C09 | 108.1° | 107.1° |
| C04 | N03 | H031 | 125.1° | 125.0° |
| C04 | C05 | C06 | 118.2° | 119.8° |
| C05 | C04 | C09 | 120.0° | 119.4° |
| C04 | C05 | H051 | 120.9° | 120.1° |
| C05 | C06 | C07 | 121.8° | 120.6° |
| C06 | C05 | H051 | 120.9° | 120.1° |
| C05 | C06 | H061 | 119.1° | 119.7° |
| C06 | C07 | C08 | 120.1° | 120.5° |
| C07 | C06 | H061 | 119.1° | 119.7° |
| C06 | C07 | H071 | 119.9° | 119.7° |
| C07 | C08 | C09 | 118.9° | 119.8° |
| C08 | C07 | H071 | 120.0° | 119.7° |
| C07 | C08 | H081 | 120.5° | 120.1° |
| C08 | C09 | C10 | 133.0° | 134.0° |
| C08 | C09 | C04 | 120.9° | 119.9° |
| C09 | C08 | H081 | 120.6° | 120.1° |
| C09 | C10 | C11 | 129.1° | 126.6° |
| C09 | C10 | C02 | 108.2° | 107.0° |
| C10 | C09 | C04 | 105.8° | 106.1° |
| C10 | C11 | C12 | 109.8° | 109.5° |
| C11 | C10 | C02 | 122.7° | 126.5° |
| C10 | C11 | H111 | 109.4° | 109.5° |
| C10 | C11 | H112 | 109.4° | 109.4° |
| C11 | C12 | O13 | 117.4° | 120.0° |
| C11 | C12 | N14 | 118.0° | 120.0° |
| C12 | C11 | H111 | 109.4° | 109.5° |
| C12 | C11 | H112 | 109.4° | 109.5° |
| O13 | C12 | N14 | 124.4° | 120.0° |
| C12 | N14 | C15 | 126.2° | 120.0° |
| C12 | N14 | H141 | 116.9° | 120.0° |
| N14 | C15 | C16 | 108.4° | 109.5° |
| N14 | C15 | C25 | 108.0° | 109.5° |
| N14 | C15 | H1 | 113.0° | 109.4° |
| C15 | N14 | H141 | 116.9° | 120.0° |
| C16 | C17 | C18 | 118.7° | 120.0° |
| C17 | C16 | C15 | 108.8° | 109.5° |
| C16 | C17 | C24 | 119.3° | 120.0° |
| C17 | C16 | H161 | 109.6° | 109.4° |
| C17 | C16 | H162 | 109.6° | 109.5° |
| C17 | C18 | C19 | 121.0° | 120.0° |
| C18 | C17 | C24 | 121.7° | 120.1° |
| C17 | C18 | H181 | 119.5° | 120.0° |
| C18 | C19 | F20 | 121.5° | 120.0° |
| C18 | C19 | C21 | 118.0° | 120.0° |
| C19 | C18 | H181 | 119.5° | 120.0° |
| F20 | C19 | C21 | 120.5° | 120.1° |
| C19 | C21 | C22 | 120.3° | 120.0° |
| C19 | C21 | H211 | 119.8° | 120.0° |
| C21 | C22 | F23 | 117.9° | 120.0° |
| C21 | C22 | C24 | 122.4° | 120.0° |
| C22 | C21 | H211 | 119.8° | 120.0° |
| F23 | C22 | C24 | 119.6° | 120.0° |
| C22 | C24 | C17 | 116.4° | 120.0° |
| C22 | C24 | H241 | 121.8° | 120.0° |
| C16 | C15 | C25 | 103.5° | 109.5° |
| C16 | C15 | H1 | 111.6° | 109.5° |
| C15 | C16 | H161 | 109.6° | 109.5° |
| C15 | C16 | H162 | 109.7° | 109.5° |
| C15 | C25 | N26 | 121.6° | 126.4° |
| C15 | C25 | N34 | 127.9° | 126.4° |
| C25 | C15 | H1 | 111.8° | 109.5° |
| C25 | N26 | N27 | 107.5° | 110.2° |
| N26 | C25 | N34 | 109.6° | 107.3° |
| N26 | N27 | C28 | 106.8° | 109.9° |
| N27 | C28 | S29 | 121.7° | 126.5° |
| N27 | C28 | N34 | 109.3° | 107.0° |
| S29 | C30 | C31 | 111.7° | 109.5° |
| C30 | S29 | C28 | 102.5° | 100.0° |
| S29 | C30 | H301 | 108.9° | 109.4° |
| S29 | C30 | H302 | 108.9° | 109.4° |
| C30 | C31 | N32 | 121.5° | 120.0° |
| C30 | C31 | O33 | 119.4° | 120.0° |
| C31 | C30 | H301 | 108.9° | 109.5° |
| C31 | C30 | H302 | 108.9° | 109.5° |
| N32 | C31 | O33 | 119.1° | 120.0° |
| C31 | N32 | H321 | 120.0° | 120.0° |
| C31 | N32 | H322 | 120.0° | 120.0° |
| S29 | C28 | N34 | 128.9° | 126.5° |
| C28 | N34 | C35 | 130.4° | 127.2° |
| C28 | N34 | C25 | 106.4° | 105.6° |
| N34 | C35 | C36 | 121.7° | 120.0° |
| C35 | N34 | C25 | 122.8° | 127.2° |
| N34 | C35 | C40 | 118.4° | 120.0° |
| C35 | C36 | C37 | 120.5° | 119.9° |
| C36 | C35 | C40 | 118.9° | 119.9° |
| C35 | C36 | H361 | 119.8° | 120.1° |
| C36 | C37 | C38 | 120.3° | 120.1° |
| C37 | C36 | H361 | 119.8° | 120.0° |
| C36 | C37 | H371 | 119.9° | 120.0° |
| C37 | C38 | C39 | 119.2° | 120.1° |
| C37 | C38 | C41 | 118.3° | 120.0° |
| C38 | C37 | H371 | 119.8° | 119.9° |
| C40 | C39 | C38 | 120.0° | 120.1° |
| C39 | C40 | C35 | 121.1° | 119.9° |
| C40 | C39 | H391 | 120.0° | 120.0° |
| C39 | C40 | H401 | 119.4° | 120.0° |
| C39 | C38 | C41 | 122.5° | 119.9° |
| C38 | C39 | H391 | 120.0° | 120.0° |
| C38 | C41 | C42 | 105.4° | 109.5° |
| C38 | C41 | C43 | 110.3° | 109.4° |
| C38 | C41 | C44 | 112.7° | 109.5° |
| C42 | C41 | C43 | 111.5° | 109.4° |
| C42 | C41 | C44 | 109.1° | 109.5° |
| C41 | C42 | H421 | 109.5° | 109.5° |
| C41 | C42 | H422 | 109.4° | 109.5° |
| C41 | C42 | H423 | 109.5° | 109.5° |
| C43 | C41 | C44 | 107.9° | 109.5° |
| C41 | C43 | H431 | 109.5° | 109.4° |
| C41 | C43 | H432 | 109.5° | 109.4° |
| C41 | C43 | H433 | 109.5° | 109.5° |
| C41 | C44 | H441 | 109.5° | 109.4° |
| C41 | C44 | H442 | 109.5° | 109.4° |
| C41 | C44 | H443 | 109.5° | 109.5° |
| C17 | C24 | H241 | 121.8° | 120.0° |
| C35 | C40 | H401 | 119.5° | 120.0° |
| H111 | C11 | H112 | 109.4° | 109.4° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H321 | N32 | H322 | 120.1° | 120.0° |
| H421 | C42 | H422 | 109.5° | 109.4° |
| H421 | C42 | H423 | 109.5° | 109.5° |
| H422 | C42 | H423 | 109.5° | 109.5° |
| H431 | C43 | H432 | 109.5° | 109.5° |
| H431 | C43 | H433 | 109.4° | 109.5° |
| H432 | C43 | H433 | 109.5° | 109.4° |
| H441 | C44 | H442 | 109.5° | 109.5° |
| H441 | C44 | H443 | 109.5° | 109.5° |
| H442 | C44 | H443 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C10 | 177.3° | 180.0° |
| C01 | C02 | N03 | C04 | 175.8° | 180.0° |
| C01 | C02 | C10 | C09 | 177.2° | 180.0° |
| C01 | C02 | C10 | C11 | 3.7° | 0.3° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | N03 | H031 | 4.2° | 0.0° |
| C02 | N03 | C04 | H031 | 180.0° | 180.0° |
| C02 | N03 | C04 | C05 | 177.2° | 179.9° |
| N03 | C02 | C10 | C09 | 0.4° | 0.0° |
| N03 | C02 | C10 | C11 | 178.8° | 179.7° |
| C02 | N03 | C04 | C09 | 2.0° | 0.0° |
| N03 | C02 | C01 | H011 | 91.7° | 85.4° |
| N03 | C02 | C01 | H012 | 148.3° | 34.7° |
| N03 | C02 | C01 | H013 | 28.3° | 154.6° |
| N03 | C04 | C05 | C09 | 174.7° | 179.8° |
| N03 | C04 | C05 | C06 | 174.0° | 179.9° |
| N03 | C04 | C09 | C08 | 172.9° | 180.0° |
| N03 | C04 | C09 | C10 | 1.7° | 0.1° |
| C04 | N03 | C02 | C10 | 1.5° | 0.0° |
| N03 | C04 | C05 | H051 | 6.0° | 0.1° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.8° | 0.1° |
| C05 | C04 | C09 | C08 | 3.0° | 0.1° |
| C05 | C04 | C09 | C10 | 177.6° | 179.9° |
| C05 | C04 | N03 | H031 | 2.7° | 0.1° |
| C04 | C05 | C06 | H061 | 179.2° | 180.0° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 3.3° | 0.0° |
| C06 | C05 | C04 | C09 | 0.7° | 0.1° |
| C05 | C06 | C07 | H071 | 176.7° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 5.5° | 0.0° |
| C07 | C06 | C05 | H051 | 179.2° | 180.0° |
| C06 | C07 | C08 | H081 | 174.5° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 178.3° | 180.0° |
| C07 | C08 | C09 | C04 | 5.4° | 0.1° |
| C08 | C07 | C06 | H061 | 176.7° | 180.0° |
| C08 | C09 | C10 | C04 | 173.6° | 180.0° |
| C08 | C09 | C10 | C11 | 6.3° | 0.3° |
| C08 | C09 | C10 | C02 | 172.8° | 180.0° |
| C09 | C08 | C07 | H071 | 174.5° | 180.0° |
| C09 | C10 | C11 | C02 | 179.0° | 179.6° |
| C09 | C10 | C11 | C12 | 87.0° | 85.2° |
| C09 | C10 | C11 | H111 | 152.9° | 154.7° |
| C09 | C10 | C11 | H112 | 33.1° | 34.8° |
| C10 | C09 | C08 | H081 | 1.7° | 0.0° |
| C10 | C11 | C12 | H111 | 120.1° | 120.0° |
| C10 | C11 | C12 | H112 | 120.1° | 120.0° |
| C10 | C11 | C12 | O13 | 41.1° | 5.3° |
| C10 | C11 | C12 | N14 | 134.4° | 174.7° |
| C11 | C10 | C09 | C04 | 180.0° | 179.7° |
| C10 | C11 | H111 | H112 | 119.8° | 119.9° |
| C11 | C12 | O13 | N14 | 175.3° | 180.0° |
| C11 | C12 | N14 | C15 | 179.2° | 175.3° |
| C12 | C11 | C10 | C02 | 94.0° | 94.4° |
| C12 | C11 | H111 | H112 | 119.8° | 120.0° |
| C11 | C12 | N14 | H141 | 0.8° | 4.8° |
| O13 | C12 | N14 | C15 | 5.6° | 4.7° |
| O13 | C12 | C11 | H111 | 161.2° | 114.7° |
| O13 | C12 | C11 | H112 | 79.0° | 125.3° |
| O13 | C12 | N14 | H141 | 174.5° | 175.2° |
| C12 | N14 | C15 | H141 | 180.0° | 180.0° |
| C12 | N14 | C15 | C16 | 141.2° | 151.9° |
| C12 | N14 | C15 | C25 | 107.2° | 88.1° |
| N14 | C12 | C11 | H111 | 14.4° | 65.2° |
| N14 | C12 | C11 | H112 | 105.5° | 54.7° |
| C12 | N14 | C15 | H1 | 17.0° | 31.9° |
| N14 | C15 | C16 | C17 | 83.3° | 65.4° |
| N14 | C15 | C16 | C25 | 114.5° | 120.0° |
| N14 | C15 | C16 | H1 | 125.1° | 120.0° |
| N14 | C15 | C25 | H1 | 124.9° | 120.0° |
| N14 | C15 | C25 | N26 | 40.1° | 44.8° |
| N14 | C15 | C25 | N34 | 151.8° | 135.0° |
| N14 | C15 | C16 | H161 | 156.8° | 54.5° |
| N14 | C15 | C16 | H162 | 36.6° | 174.6° |
| C16 | C17 | C18 | C24 | 173.7° | 179.8° |
| C16 | C17 | C18 | C19 | 176.2° | 180.0° |
| C16 | C17 | C24 | C22 | 177.1° | 179.7° |
| C17 | C16 | C15 | H161 | 119.9° | 120.0° |
| C17 | C16 | C15 | H162 | 119.9° | 120.0° |
| C17 | C16 | C15 | C25 | 162.2° | 174.5° |
| C17 | C16 | C15 | H1 | 41.8° | 54.5° |
| C17 | C16 | H161 | H162 | 120.3° | 120.0° |
| C16 | C17 | C18 | H181 | 3.9° | 0.0° |
| C16 | C17 | C24 | H241 | 2.9° | 0.1° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | F20 | 175.7° | 179.9° |
| C17 | C18 | C19 | C21 | 1.8° | 0.0° |
| C18 | C17 | C24 | C22 | 3.4° | 0.5° |
| C18 | C17 | C16 | C15 | 85.4° | 84.4° |
| C18 | C17 | C16 | H161 | 154.7° | 155.6° |
| C18 | C17 | C16 | H162 | 34.5° | 35.6° |
| C18 | C17 | C24 | H241 | 176.6° | 179.7° |
| C18 | C19 | F20 | C21 | 177.4° | 179.9° |
| C18 | C19 | C21 | C22 | 2.3° | 0.0° |
| C19 | C18 | C17 | C24 | 2.4° | 0.2° |
| C18 | C19 | C21 | H211 | 177.7° | 180.0° |
| F20 | C19 | C21 | C22 | 175.2° | 179.9° |
| F20 | C19 | C18 | H181 | 4.3° | 0.0° |
| F20 | C19 | C21 | H211 | 4.8° | 0.1° |
| C19 | C21 | C22 | H211 | 180.0° | 180.0° |
| C19 | C21 | C22 | F23 | 180.0° | 180.0° |
| C19 | C21 | C22 | C24 | 3.6° | 0.3° |
| C21 | C19 | C18 | H181 | 178.3° | 179.9° |
| C21 | C22 | F23 | C24 | 176.6° | 179.7° |
| C21 | C22 | C24 | C17 | 4.0° | 0.6° |
| C21 | C22 | C24 | H241 | 176.0° | 179.7° |
| F23 | C22 | C24 | C17 | 179.6° | 179.8° |
| F23 | C22 | C21 | H211 | 0.0° | 0.1° |
| F23 | C22 | C24 | H241 | 0.4° | 0.0° |
| C22 | C24 | C17 | H241 | 180.0° | 179.8° |
| C24 | C22 | C21 | H211 | 176.4° | 179.7° |
| C16 | C15 | C25 | H1 | 120.3° | 120.0° |
| C16 | C15 | C25 | N26 | 74.8° | 75.3° |
| C15 | C16 | C17 | C24 | 88.5° | 95.4° |
| C16 | C15 | C25 | N34 | 93.4° | 105.0° |
| C15 | C16 | H161 | H162 | 120.3° | 120.0° |
| C16 | C15 | N14 | H141 | 38.8° | 28.2° |
| C15 | C25 | N26 | N34 | 170.1° | 179.8° |
| C15 | C25 | N26 | N27 | 176.4° | 180.0° |
| C15 | C25 | N34 | C28 | 174.0° | 179.8° |
| C15 | C25 | N34 | C35 | 12.8° | 0.0° |
| C25 | C15 | C16 | H161 | 42.3° | 65.5° |
| C25 | C15 | C16 | H162 | 77.9° | 54.6° |
| C25 | C15 | N14 | H141 | 72.8° | 91.8° |
| C25 | N26 | N27 | C28 | 5.4° | 0.1° |
| N26 | C25 | N34 | C28 | 4.7° | 0.4° |
| N26 | C25 | N34 | C35 | 177.9° | 179.7° |
| N26 | C25 | C15 | H1 | 165.0° | 164.7° |
| N26 | N27 | C28 | S29 | 179.9° | 180.0° |
| N26 | N27 | C28 | N34 | 2.5° | 0.3° |
| N27 | N26 | C25 | N34 | 6.3° | 0.2° |
| N27 | C28 | S29 | C30 | 93.8° | 0.1° |
| N27 | C28 | S29 | N34 | 176.8° | 179.6° |
| N27 | C28 | N34 | C35 | 173.7° | 179.7° |
| N27 | C28 | N34 | C25 | 1.2° | 0.4° |
| S29 | C30 | C31 | H301 | 120.4° | 120.0° |
| S29 | C30 | C31 | H302 | 120.3° | 120.0° |
| S29 | C30 | C31 | N32 | 35.5° | 180.0° |
| S29 | C30 | C31 | O33 | 147.0° | 0.0° |
| C30 | S29 | C28 | N34 | 82.9° | 179.6° |
| S29 | C30 | H301 | H302 | 119.0° | 119.9° |
| C30 | C31 | N32 | O33 | 177.5° | 180.0° |
| C31 | C30 | S29 | C28 | 51.3° | 180.0° |
| C31 | C30 | H301 | H302 | 119.0° | 120.1° |
| C30 | C31 | N32 | H321 | 177.5° | 0.0° |
| C30 | C31 | N32 | H322 | 2.5° | 180.0° |
| N32 | C31 | C30 | H301 | 155.9° | 60.0° |
| N32 | C31 | C30 | H302 | 84.8° | 60.0° |
| C31 | N32 | H321 | H322 | 180.0° | 179.9° |
| O33 | C31 | C30 | H301 | 26.6° | 120.0° |
| O33 | C31 | C30 | H302 | 92.7° | 120.0° |
| O33 | C31 | N32 | H321 | 0.0° | 180.0° |
| O33 | C31 | N32 | H322 | 180.0° | 0.1° |
| S29 | C28 | N34 | C35 | 3.4° | 0.1° |
| S29 | C28 | N34 | C25 | 175.9° | 179.9° |
| C28 | S29 | C30 | H301 | 69.1° | 60.0° |
| C28 | S29 | C30 | H302 | 171.6° | 60.0° |
| C28 | N34 | C35 | C25 | 171.4° | 179.8° |
| C28 | N34 | C35 | C36 | 95.7° | 115.4° |
| C28 | N34 | C35 | C40 | 95.9° | 64.8° |
| N34 | C35 | C36 | C40 | 168.3° | 179.7° |
| N34 | C35 | C36 | C37 | 171.4° | 180.0° |
| N34 | C35 | C40 | C39 | 172.0° | 179.7° |
| N34 | C35 | C36 | H361 | 8.6° | 0.0° |
| N34 | C35 | C40 | H401 | 8.0° | 0.0° |
| C35 | C36 | C37 | H361 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 0.8° | 0.0° |
| C36 | C35 | C40 | C39 | 3.2° | 0.6° |
| C36 | C35 | N34 | C25 | 92.9° | 64.7° |
| C35 | C36 | C37 | H371 | 179.2° | 180.0° |
| C36 | C35 | C40 | H401 | 176.7° | 179.7° |
| C36 | C37 | C38 | H371 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 1.5° | 0.1° |
| C36 | C37 | C38 | C41 | 178.9° | 179.9° |
| C37 | C36 | C35 | C40 | 3.1° | 0.3° |
| C37 | C38 | C39 | C40 | 1.4° | 0.2° |
| C37 | C38 | C39 | C41 | 179.6° | 180.0° |
| C37 | C38 | C41 | C42 | 67.2° | 60.0° |
| C37 | C38 | C41 | C43 | 53.3° | 180.0° |
| C37 | C38 | C41 | C44 | 173.9° | 60.0° |
| C38 | C37 | C36 | H361 | 179.2° | 180.0° |
| C37 | C38 | C39 | H391 | 178.6° | 180.0° |
| C40 | C39 | C38 | H391 | 180.0° | 179.8° |
| C40 | C39 | C38 | C41 | 179.1° | 179.8° |
| C39 | C40 | C35 | H401 | 180.0° | 179.7° |
| C39 | C38 | C41 | C42 | 112.3° | 120.0° |
| C39 | C38 | C41 | C43 | 127.2° | 0.0° |
| C39 | C38 | C41 | C44 | 6.5° | 120.0° |
| C38 | C39 | C40 | C35 | 1.0° | 0.5° |
| C39 | C38 | C37 | H371 | 178.5° | 179.9° |
| C38 | C39 | C40 | H401 | 179.0° | 179.8° |
| C38 | C41 | C42 | C43 | 119.6° | 119.9° |
| C38 | C41 | C42 | C44 | 121.3° | 120.0° |
| C38 | C41 | C43 | C44 | 123.5° | 120.0° |
| C41 | C38 | C37 | H371 | 1.0° | 0.1° |
| C41 | C38 | C39 | H391 | 0.9° | 0.0° |
| C38 | C41 | C42 | H421 | 180.0° | 60.0° |
| C38 | C41 | C42 | H422 | 60.0° | 180.0° |
| C38 | C41 | C42 | H423 | 60.0° | 60.0° |
| C38 | C41 | C43 | H431 | 180.0° | 60.0° |
| C38 | C41 | C43 | H432 | 60.0° | 180.0° |
| C38 | C41 | C43 | H433 | 60.0° | 60.0° |
| C38 | C41 | C44 | H441 | 180.0° | 60.0° |
| C38 | C41 | C44 | H442 | 60.0° | 180.0° |
| C38 | C41 | C44 | H443 | 60.0° | 60.0° |
| C42 | C41 | C43 | C44 | 119.8° | 120.0° |
| C41 | C42 | H421 | H422 | 120.0° | 120.0° |
| C41 | C42 | H421 | H423 | 120.0° | 120.0° |
| C41 | C42 | H422 | H423 | 120.0° | 120.0° |
| C42 | C41 | C43 | H431 | 63.3° | 180.0° |
| C42 | C41 | C43 | H432 | 56.7° | 60.0° |
| C42 | C41 | C43 | H433 | 176.7° | 59.9° |
| C42 | C41 | C44 | H441 | 63.3° | 60.0° |
| C42 | C41 | C44 | H442 | 176.7° | 60.0° |
| C42 | C41 | C44 | H443 | 56.7° | 180.0° |
| C43 | C41 | C42 | H421 | 60.4° | 59.9° |
| C43 | C41 | C42 | H422 | 179.6° | 60.1° |
| C43 | C41 | C42 | H423 | 59.7° | 180.0° |
| C41 | C43 | H431 | H432 | 120.0° | 120.0° |
| C41 | C43 | H431 | H433 | 120.0° | 120.1° |
| C41 | C43 | H432 | H433 | 120.0° | 120.0° |
| C43 | C41 | C44 | H441 | 58.0° | 180.0° |
| C43 | C41 | C44 | H442 | 62.0° | 60.0° |
| C43 | C41 | C44 | H443 | 178.0° | 60.0° |
| C44 | C41 | C42 | H421 | 58.7° | 180.0° |
| C44 | C41 | C42 | H422 | 61.3° | 60.0° |
| C44 | C41 | C42 | H423 | 178.7° | 60.0° |
| C44 | C41 | C43 | H431 | 56.5° | 60.0° |
| C44 | C41 | C43 | H432 | 176.5° | 60.0° |
| C44 | C41 | C43 | H433 | 63.5° | 180.0° |
| C41 | C44 | H441 | H442 | 120.0° | 119.9° |
| C41 | C44 | H441 | H443 | 120.0° | 120.0° |
| C41 | C44 | H442 | H443 | 120.0° | 120.0° |
| C02 | C10 | C09 | C04 | 0.8° | 0.1° |
| C02 | C10 | C11 | H111 | 26.1° | 25.6° |
| C02 | C10 | C11 | H112 | 145.9° | 145.6° |
| C10 | C02 | C01 | H011 | 91.3° | 94.6° |
| C10 | C02 | C01 | H012 | 28.7° | 145.3° |
| C10 | C02 | C01 | H013 | 148.7° | 25.4° |
| C10 | C02 | N03 | H031 | 178.5° | 180.0° |
| C09 | C04 | N03 | H031 | 177.9° | 180.0° |
| C09 | C04 | C05 | H051 | 179.3° | 180.0° |
| C04 | C09 | C08 | H081 | 174.6° | 179.9° |
| C24 | C17 | C16 | H161 | 31.4° | 24.6° |
| C24 | C17 | C16 | H162 | 151.6° | 144.6° |
| C24 | C17 | C18 | H181 | 177.6° | 179.8° |
| C25 | N34 | C35 | C40 | 75.5° | 115.0° |
| N34 | C25 | C15 | H1 | 26.9° | 15.0° |
| C40 | C35 | C36 | H361 | 176.9° | 179.7° |
| C35 | C40 | C39 | H391 | 179.0° | 179.7° |
| H1 | C15 | C16 | H161 | 78.1° | 174.5° |
| H1 | C15 | C16 | H162 | 161.7° | 65.5° |
| H1 | C15 | N14 | H141 | 163.1° | 148.2° |
| H011 | C01 | H012 | H013 | 120.0° | 120.1° |
| H051 | C05 | C06 | H061 | 0.8° | 0.0° |
| H061 | C06 | C07 | H071 | 3.3° | 0.0° |
| H071 | C07 | C08 | H081 | 5.5° | 0.0° |
| H361 | C36 | C37 | H371 | 0.8° | 0.0° |
| H391 | C39 | C40 | H401 | 1.0° | 0.0° |
| H421 | C42 | H422 | H423 | 120.0° | 120.0° |
| H431 | C43 | H432 | H433 | 119.9° | 120.0° |
| H441 | C44 | H442 | H443 | 120.0° | 120.1° |
