IES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C05 | sing | 1.53Å | 1.50Å | |
| C05 | C07 | sing | 1.53Å | 1.49Å | |
| C05 | O11 | sing | 1.45Å | 1.50Å | |
| O11 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | O13 | doub | 1.22Å | 1.21Å | |
| C12 | N14 | sing | 1.35Å | 1.35Å | |
| N14 | C16 | sing | 1.47Å | 1.46Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | C42 | sing | 1.51Å | 1.51Å | |
| C18 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C23 | sing | 1.53Å | 1.52Å | |
| C21 | N27 | sing | 1.47Å | 1.48Å | |
| N27 | C28 | sing | 1.35Å | 1.37Å | |
| N27 | C34 | sing | 1.40Å | 1.43Å | |
| C28 | C29 | sing | 1.51Å | 1.50Å | |
| C28 | O33 | doub | 1.21Å | 1.22Å | |
| C34 | C35 | doub | 1.39Å | 1.39Å | Aromatic |
| C34 | C42 | sing | 1.39Å | 1.40Å | Aromatic |
| C35 | C37 | sing | 1.38Å | 1.38Å | Aromatic |
| C37 | C39 | doub | 1.39Å | 1.39Å | Aromatic |
| C39 | C40 | sing | 1.39Å | 1.40Å | Aromatic |
| C39 | C43 | sing | 1.48Å | 1.49Å | |
| C40 | C42 | doub | 1.38Å | 1.40Å | Aromatic |
| C43 | C44 | sing | 1.39Å | 1.39Å | Aromatic |
| C43 | C79 | doub | 1.39Å | 1.39Å | Aromatic |
| C44 | C46 | doub | 1.38Å | 1.38Å | Aromatic |
| C46 | C48 | sing | 1.39Å | 1.39Å | Aromatic |
| C48 | N49 | sing | 1.40Å | 1.42Å | |
| C48 | C77 | doub | 1.39Å | 1.39Å | Aromatic |
| N49 | C51 | sing | 1.35Å | 1.35Å | |
| C51 | O52 | doub | 1.21Å | 1.23Å | |
| C51 | C53 | sing | 1.51Å | 1.51Å | |
| C53 | C56 | sing | 1.53Å | 1.53Å | |
| C56 | C59 | sing | 1.53Å | 1.53Å | |
| C59 | C62 | sing | 1.53Å | 1.54Å | |
| C62 | C65 | sing | 1.53Å | 1.52Å | |
| C65 | C68 | sing | 1.53Å | 1.53Å | |
| C68 | C71 | sing | 1.51Å | 1.51Å | |
| C71 | O72 | doub | 1.21Å | 1.23Å | |
| C71 | N73 | sing | 1.35Å | 1.32Å | |
| N73 | O75 | sing | 1.42Å | 1.39Å | |
| C77 | C79 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C44 | H44 | sing | 1.08Å | 1.08Å | |
| C79 | H79 | sing | 1.08Å | 1.08Å | |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| N49 | H49 | sing | 0.97Å | 1.00Å | |
| C77 | H77 | sing | 1.08Å | 1.08Å | |
| C53 | H531 | sing | 1.09Å | 1.10Å | |
| C53 | H532 | sing | 1.09Å | 1.10Å | |
| C56 | H561 | sing | 1.09Å | 1.10Å | |
| C56 | H562 | sing | 1.09Å | 1.10Å | |
| C59 | H591 | sing | 1.09Å | 1.10Å | |
| C59 | H592 | sing | 1.09Å | 1.10Å | |
| C62 | H621 | sing | 1.09Å | 1.10Å | |
| C62 | H622 | sing | 1.09Å | 1.10Å | |
| C65 | H651 | sing | 1.09Å | 1.10Å | |
| C65 | H652 | sing | 1.09Å | 1.10Å | |
| C68 | H681 | sing | 1.09Å | 1.10Å | |
| C68 | H682 | sing | 1.09Å | 1.10Å | |
| N73 | H73 | sing | 0.97Å | 1.00Å | |
| O75 | H75 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C05 | C07 | 112.5° | 109.5° |
| C01 | C05 | O11 | 106.5° | 109.5° |
| C05 | C01 | H011 | 109.5° | 109.5° |
| C05 | C01 | H012 | 109.5° | 109.5° |
| C05 | C01 | H013 | 109.5° | 109.5° |
| C01 | C05 | H05 | 109.9° | 109.5° |
| C07 | C05 | O11 | 107.9° | 109.4° |
| C07 | C05 | H05 | 110.0° | 109.5° |
| C05 | C07 | H071 | 109.5° | 109.5° |
| C05 | C07 | H072 | 109.5° | 109.5° |
| C05 | C07 | H073 | 109.4° | 109.5° |
| C05 | O11 | C12 | 116.9° | 117.0° |
| O11 | C05 | H05 | 109.9° | 109.5° |
| O11 | C12 | O13 | 123.8° | 120.0° |
| O11 | C12 | N14 | 110.9° | 120.0° |
| O13 | C12 | N14 | 123.9° | 120.0° |
| C12 | N14 | C16 | 123.2° | 120.0° |
| C12 | N14 | H14 | 118.4° | 120.0° |
| N14 | C16 | C18 | 109.0° | 109.3° |
| N14 | C16 | C42 | 111.1° | 109.2° |
| C16 | N14 | H14 | 118.4° | 120.0° |
| N14 | C16 | H16 | 109.3° | 109.3° |
| C18 | C16 | C42 | 110.1° | 110.5° |
| C16 | C18 | C21 | 113.5° | 108.8° |
| C18 | C16 | H16 | 108.5° | 109.3° |
| C16 | C18 | H181 | 108.5° | 109.6° |
| C16 | C18 | H182 | 108.5° | 109.6° |
| C16 | C42 | C34 | 115.8° | 121.5° |
| C16 | C42 | C40 | 124.8° | 118.9° |
| C42 | C16 | H16 | 108.7° | 109.2° |
| C18 | C21 | C23 | 113.2° | 109.8° |
| C18 | C21 | N27 | 113.1° | 107.8° |
| C21 | C18 | H181 | 108.5° | 109.6° |
| C21 | C18 | H182 | 108.5° | 109.5° |
| C18 | C21 | H21 | 105.9° | 109.8° |
| C23 | C21 | N27 | 111.5° | 109.8° |
| C23 | C21 | H21 | 106.0° | 109.8° |
| C21 | C23 | H231 | 109.5° | 109.5° |
| C21 | C23 | H232 | 109.4° | 109.5° |
| C21 | C23 | H233 | 109.5° | 109.5° |
| C21 | N27 | C28 | 118.6° | 120.6° |
| C21 | N27 | C34 | 116.6° | 118.9° |
| N27 | C21 | H21 | 106.5° | 109.8° |
| C28 | N27 | C34 | 124.8° | 120.6° |
| N27 | C28 | C29 | 118.5° | 120.0° |
| N27 | C28 | O33 | 120.4° | 120.0° |
| N27 | C34 | C35 | 121.2° | 119.0° |
| N27 | C34 | C42 | 118.7° | 120.8° |
| C29 | C28 | O33 | 121.1° | 120.0° |
| C28 | C29 | H291 | 109.5° | 109.5° |
| C28 | C29 | H292 | 109.5° | 109.4° |
| C28 | C29 | H293 | 109.4° | 109.5° |
| C35 | C34 | C42 | 120.1° | 120.2° |
| C34 | C35 | C37 | 119.9° | 120.2° |
| C34 | C35 | H35 | 120.1° | 119.9° |
| C34 | C42 | C40 | 119.2° | 119.7° |
| C35 | C37 | C39 | 121.7° | 119.8° |
| C37 | C35 | H35 | 120.0° | 119.9° |
| C35 | C37 | H37 | 119.1° | 120.1° |
| C37 | C39 | C40 | 118.0° | 119.9° |
| C37 | C39 | C43 | 120.0° | 120.1° |
| C39 | C37 | H37 | 119.1° | 120.2° |
| C40 | C39 | C43 | 122.0° | 120.0° |
| C39 | C40 | C42 | 120.9° | 120.2° |
| C39 | C40 | H40 | 119.5° | 119.9° |
| C39 | C43 | C44 | 121.8° | 120.0° |
| C39 | C43 | C79 | 120.5° | 120.1° |
| C42 | C40 | H40 | 119.5° | 119.9° |
| C44 | C43 | C79 | 117.6° | 119.9° |
| C43 | C44 | C46 | 121.2° | 119.9° |
| C43 | C44 | H44 | 119.4° | 120.0° |
| C43 | C79 | C77 | 121.6° | 119.9° |
| C43 | C79 | H79 | 119.2° | 120.0° |
| C44 | C46 | C48 | 120.2° | 120.1° |
| C46 | C44 | H44 | 119.4° | 120.1° |
| C44 | C46 | H46 | 119.9° | 119.9° |
| C46 | C48 | N49 | 122.0° | 119.9° |
| C46 | C48 | C77 | 119.1° | 120.1° |
| C48 | C46 | H46 | 119.9° | 120.0° |
| N49 | C48 | C77 | 118.7° | 119.9° |
| C48 | N49 | C51 | 128.7° | 120.0° |
| C48 | N49 | H49 | 115.7° | 120.0° |
| C48 | C77 | C79 | 120.3° | 120.0° |
| C48 | C77 | H77 | 119.9° | 120.0° |
| N49 | C51 | O52 | 124.2° | 120.0° |
| N49 | C51 | C53 | 114.7° | 120.0° |
| C51 | N49 | H49 | 115.6° | 120.0° |
| O52 | C51 | C53 | 121.1° | 120.0° |
| C51 | C53 | C56 | 110.7° | 109.5° |
| C51 | C53 | H531 | 109.2° | 109.5° |
| C51 | C53 | H532 | 109.2° | 109.5° |
| C53 | C56 | C59 | 114.7° | 109.5° |
| C56 | C53 | H531 | 109.2° | 109.5° |
| C56 | C53 | H532 | 109.2° | 109.5° |
| C53 | C56 | H561 | 108.1° | 109.5° |
| C53 | C56 | H562 | 108.2° | 109.5° |
| C56 | C59 | C62 | 115.3° | 109.5° |
| C59 | C56 | H561 | 108.1° | 109.5° |
| C59 | C56 | H562 | 108.1° | 109.4° |
| C56 | C59 | H591 | 108.0° | 109.5° |
| C56 | C59 | H592 | 108.0° | 109.5° |
| C59 | C62 | C65 | 114.4° | 109.5° |
| C62 | C59 | H591 | 108.0° | 109.5° |
| C62 | C59 | H592 | 108.0° | 109.5° |
| C59 | C62 | H621 | 108.2° | 109.4° |
| C59 | C62 | H622 | 108.2° | 109.5° |
| C62 | C65 | C68 | 113.1° | 109.5° |
| C65 | C62 | H621 | 108.2° | 109.5° |
| C65 | C62 | H622 | 108.2° | 109.5° |
| C62 | C65 | H651 | 108.6° | 109.5° |
| C62 | C65 | H652 | 108.6° | 109.5° |
| C65 | C68 | C71 | 113.2° | 109.5° |
| C68 | C65 | H651 | 108.6° | 109.4° |
| C68 | C65 | H652 | 108.6° | 109.4° |
| C65 | C68 | H681 | 108.5° | 109.5° |
| C65 | C68 | H682 | 108.5° | 109.4° |
| C68 | C71 | O72 | 121.7° | 120.0° |
| C68 | C71 | N73 | 115.0° | 120.0° |
| C71 | C68 | H681 | 108.5° | 109.5° |
| C71 | C68 | H682 | 108.5° | 109.5° |
| O72 | C71 | N73 | 123.3° | 120.0° |
| C71 | N73 | O75 | 119.2° | 120.0° |
| C71 | N73 | H73 | 120.4° | 120.0° |
| O75 | N73 | H73 | 120.4° | 120.0° |
| N73 | O75 | H75 | 109.5° | 114.0° |
| C77 | C79 | H79 | 119.2° | 120.1° |
| C79 | C77 | H77 | 119.9° | 120.0° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H071 | C07 | H073 | 109.5° | 109.4° |
| H072 | C07 | H073 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.7° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.4° |
| H291 | C29 | H292 | 109.4° | 109.4° |
| H291 | C29 | H293 | 109.5° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.5° |
| H531 | C53 | H532 | 109.4° | 109.5° |
| H561 | C56 | H562 | 109.5° | 109.4° |
| H591 | C59 | H592 | 109.5° | 109.4° |
| H621 | C62 | H622 | 109.5° | 109.5° |
| H651 | C65 | H652 | 109.5° | 109.5° |
| H681 | C68 | H682 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C05 | C07 | O11 | 117.2° | 120.0° |
| C01 | C05 | C07 | H05 | 122.9° | 120.0° |
| C01 | C05 | O11 | H05 | 119.0° | 120.0° |
| C01 | C05 | O11 | C12 | 138.2° | 150.0° |
| C05 | C01 | H011 | H012 | 120.0° | 120.1° |
| C05 | C01 | H011 | H013 | 120.0° | 120.0° |
| C05 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C05 | C07 | H071 | 180.0° | 60.0° |
| C01 | C05 | C07 | H072 | 60.0° | 180.0° |
| C01 | C05 | C07 | H073 | 60.0° | 60.0° |
| C07 | C05 | O11 | H05 | 120.0° | 120.0° |
| C07 | C05 | O11 | C12 | 100.7° | 90.0° |
| C07 | C05 | C01 | H011 | 180.0° | 60.0° |
| C07 | C05 | C01 | H012 | 60.0° | 179.9° |
| C07 | C05 | C01 | H013 | 60.0° | 60.0° |
| C05 | C07 | H071 | H072 | 120.0° | 120.1° |
| C05 | C07 | H071 | H073 | 120.0° | 120.0° |
| C05 | C07 | H072 | H073 | 120.0° | 120.0° |
| C05 | O11 | C12 | O13 | 3.9° | 0.0° |
| C05 | O11 | C12 | N14 | 171.2° | 180.0° |
| O11 | C05 | C01 | H011 | 61.9° | 180.0° |
| O11 | C05 | C01 | H012 | 58.0° | 60.0° |
| O11 | C05 | C01 | H013 | 178.1° | 60.0° |
| O11 | C05 | C07 | H071 | 62.8° | 60.0° |
| O11 | C05 | C07 | H072 | 177.2° | 60.1° |
| O11 | C05 | C07 | H073 | 57.3° | 180.0° |
| O11 | C12 | O13 | N14 | 165.6° | 180.0° |
| O11 | C12 | N14 | C16 | 21.1° | 180.0° |
| C12 | O11 | C05 | H05 | 19.2° | 30.0° |
| O11 | C12 | N14 | H14 | 158.9° | 0.0° |
| O13 | C12 | N14 | C16 | 171.6° | 0.1° |
| O13 | C12 | N14 | H14 | 8.4° | 180.0° |
| C12 | N14 | C16 | H14 | 180.0° | 179.9° |
| C12 | N14 | C16 | C18 | 140.3° | 155.0° |
| C12 | N14 | C16 | C42 | 98.1° | 84.0° |
| C12 | N14 | C16 | H16 | 21.9° | 35.4° |
| N14 | C16 | C18 | C42 | 122.2° | 120.2° |
| N14 | C16 | C18 | H16 | 119.0° | 119.5° |
| N14 | C16 | C42 | H16 | 120.3° | 119.5° |
| N14 | C16 | C18 | C21 | 173.6° | 171.7° |
| N14 | C16 | C42 | C34 | 164.2° | 140.8° |
| N14 | C16 | C42 | C40 | 10.4° | 39.2° |
| N14 | C16 | C18 | H181 | 53.0° | 51.9° |
| N14 | C16 | C18 | H182 | 65.9° | 68.6° |
| C18 | C16 | C42 | H16 | 118.7° | 120.3° |
| C16 | C18 | C21 | H181 | 120.6° | 119.8° |
| C16 | C18 | C21 | H182 | 120.6° | 119.8° |
| C16 | C18 | C21 | C23 | 142.3° | 177.1° |
| C16 | C18 | C21 | N27 | 14.3° | 63.4° |
| C18 | C16 | C42 | C34 | 43.3° | 20.6° |
| C18 | C16 | C42 | C40 | 131.3° | 159.4° |
| C18 | C16 | N14 | H14 | 39.7° | 25.0° |
| C16 | C18 | H181 | H182 | 118.2° | 120.4° |
| C16 | C18 | C21 | H21 | 102.0° | 56.3° |
| C42 | C16 | C18 | C21 | 51.4° | 51.4° |
| C16 | C42 | C34 | N27 | 3.5° | 0.3° |
| C16 | C42 | C34 | C35 | 176.7° | 179.8° |
| C16 | C42 | C34 | C40 | 174.9° | 180.0° |
| C16 | C42 | C40 | C39 | 177.2° | 179.8° |
| C42 | C16 | N14 | H14 | 81.9° | 96.1° |
| C42 | C16 | C18 | H181 | 69.2° | 68.4° |
| C42 | C16 | C18 | H182 | 172.0° | 171.2° |
| C16 | C42 | C40 | H40 | 2.8° | 0.1° |
| C18 | C21 | C23 | N27 | 128.9° | 118.3° |
| C18 | C21 | C23 | H21 | 115.6° | 120.8° |
| C18 | C21 | N27 | H21 | 115.9° | 119.6° |
| C18 | C21 | N27 | C28 | 148.9° | 135.3° |
| C18 | C21 | N27 | C34 | 33.2° | 44.7° |
| C21 | C18 | C16 | H16 | 67.5° | 68.8° |
| C21 | C18 | H181 | H182 | 118.2° | 120.2° |
| C18 | C21 | C23 | H231 | 180.0° | 48.4° |
| C18 | C21 | C23 | H232 | 60.0° | 168.4° |
| C18 | C21 | C23 | H233 | 60.0° | 71.6° |
| C23 | C21 | N27 | H21 | 115.2° | 120.8° |
| C23 | C21 | N27 | C28 | 82.2° | 15.7° |
| C23 | C21 | N27 | C34 | 95.7° | 164.3° |
| C23 | C21 | C18 | H181 | 21.7° | 63.1° |
| C23 | C21 | C18 | H182 | 97.1° | 57.3° |
| C21 | C23 | H231 | H232 | 120.0° | 120.0° |
| C21 | C23 | H231 | H233 | 120.0° | 120.0° |
| C21 | C23 | H232 | H233 | 120.0° | 120.0° |
| C21 | N27 | C28 | C34 | 177.7° | 180.0° |
| C21 | N27 | C28 | C29 | 178.9° | 160.5° |
| C21 | N27 | C28 | O33 | 0.3° | 19.5° |
| C21 | N27 | C34 | C35 | 135.8° | 166.7° |
| C21 | N27 | C34 | C42 | 44.4° | 13.4° |
| N27 | C21 | C18 | H181 | 106.3° | 56.5° |
| N27 | C21 | C18 | H182 | 134.9° | 176.8° |
| N27 | C21 | C23 | H231 | 51.1° | 166.7° |
| N27 | C21 | C23 | H232 | 68.9° | 73.2° |
| N27 | C21 | C23 | H233 | 171.1° | 46.7° |
| N27 | C28 | C29 | O33 | 179.3° | 180.0° |
| C28 | N27 | C34 | C35 | 42.0° | 13.4° |
| C28 | N27 | C34 | C42 | 137.8° | 166.6° |
| C28 | N27 | C21 | H21 | 33.0° | 105.1° |
| N27 | C28 | C29 | H291 | 179.2° | 7.1° |
| N27 | C28 | C29 | H292 | 59.3° | 127.1° |
| N27 | C28 | C29 | H293 | 60.8° | 113.0° |
| C34 | N27 | C28 | C29 | 3.4° | 19.4° |
| C34 | N27 | C28 | O33 | 177.3° | 160.6° |
| N27 | C34 | C35 | C42 | 179.8° | 179.9° |
| N27 | C34 | C35 | C37 | 179.9° | 179.8° |
| N27 | C34 | C42 | C40 | 178.5° | 179.7° |
| C34 | N27 | C21 | H21 | 149.1° | 75.0° |
| N27 | C34 | C35 | H35 | 0.1° | 0.2° |
| C28 | C29 | H291 | H292 | 120.0° | 120.0° |
| C28 | C29 | H291 | H293 | 120.0° | 120.0° |
| C28 | C29 | H292 | H293 | 120.0° | 120.0° |
| O33 | C28 | C29 | H291 | 0.0° | 172.9° |
| O33 | C28 | C29 | H292 | 120.0° | 53.0° |
| O33 | C28 | C29 | H293 | 120.0° | 67.0° |
| C34 | C35 | C37 | H35 | 180.0° | 180.0° |
| C34 | C35 | C37 | C39 | 0.2° | 0.0° |
| C35 | C34 | C42 | C40 | 1.7° | 0.2° |
| C34 | C35 | C37 | H37 | 179.8° | 179.9° |
| C42 | C34 | C35 | C37 | 0.3° | 0.1° |
| C34 | C42 | C40 | C39 | 2.7° | 0.2° |
| C34 | C42 | C16 | H16 | 75.4° | 99.7° |
| C42 | C34 | C35 | H35 | 179.7° | 179.8° |
| C34 | C42 | C40 | H40 | 177.3° | 179.9° |
| C35 | C37 | C39 | H37 | 180.0° | 180.0° |
| C35 | C37 | C39 | C40 | 0.7° | 0.0° |
| C35 | C37 | C39 | C43 | 179.3° | 179.9° |
| C37 | C39 | C40 | C43 | 178.6° | 179.9° |
| C37 | C39 | C40 | C42 | 2.2° | 0.1° |
| C37 | C39 | C43 | C44 | 146.1° | 0.0° |
| C37 | C39 | C43 | C79 | 29.9° | 179.7° |
| C39 | C37 | C35 | H35 | 179.8° | 180.0° |
| C37 | C39 | C40 | H40 | 177.8° | 180.0° |
| C39 | C40 | C42 | H40 | 180.0° | 179.9° |
| C40 | C39 | C43 | C44 | 32.4° | 180.0° |
| C40 | C39 | C43 | C79 | 151.5° | 0.4° |
| C40 | C39 | C37 | H37 | 179.2° | 179.9° |
| C43 | C39 | C40 | C42 | 179.2° | 180.0° |
| C39 | C43 | C44 | C79 | 176.2° | 179.7° |
| C39 | C43 | C44 | C46 | 177.0° | 180.0° |
| C39 | C43 | C79 | C77 | 176.4° | 179.7° |
| C43 | C39 | C37 | H37 | 0.7° | 0.1° |
| C43 | C39 | C40 | H40 | 0.8° | 0.1° |
| C39 | C43 | C44 | H44 | 3.0° | 0.0° |
| C39 | C43 | C79 | H79 | 3.6° | 0.1° |
| C40 | C42 | C16 | H16 | 110.0° | 80.3° |
| C43 | C44 | C46 | H44 | 180.0° | 180.0° |
| C43 | C44 | C46 | C48 | 2.1° | 0.0° |
| C44 | C43 | C79 | C77 | 0.2° | 0.6° |
| C44 | C43 | C79 | H79 | 179.8° | 179.7° |
| C43 | C44 | C46 | H46 | 177.9° | 180.0° |
| C79 | C43 | C44 | C46 | 0.9° | 0.3° |
| C43 | C79 | C77 | C48 | 0.8° | 0.6° |
| C43 | C79 | C77 | H79 | 180.0° | 179.7° |
| C79 | C43 | C44 | H44 | 179.2° | 179.7° |
| C43 | C79 | C77 | H77 | 179.2° | 179.7° |
| C44 | C46 | C48 | H46 | 180.0° | 180.0° |
| C44 | C46 | C48 | N49 | 176.5° | 180.0° |
| C44 | C46 | C48 | C77 | 2.6° | 0.0° |
| C46 | C48 | N49 | C77 | 174.0° | 180.0° |
| C46 | C48 | N49 | C51 | 156.4° | 31.3° |
| C46 | C48 | C77 | C79 | 2.0° | 0.3° |
| C48 | C46 | C44 | H44 | 177.9° | 180.0° |
| C46 | C48 | N49 | H49 | 23.6° | 148.8° |
| C46 | C48 | C77 | H77 | 178.0° | 180.0° |
| C48 | N49 | C51 | H49 | 180.0° | 180.0° |
| C48 | N49 | C51 | O52 | 3.7° | 5.4° |
| C48 | N49 | C51 | C53 | 174.5° | 174.6° |
| N49 | C48 | C77 | C79 | 176.1° | 179.7° |
| N49 | C48 | C46 | H46 | 3.5° | 0.0° |
| N49 | C48 | C77 | H77 | 3.9° | 0.1° |
| C77 | C48 | N49 | C51 | 29.7° | 148.8° |
| C48 | C77 | C79 | H77 | 180.0° | 179.7° |
| C48 | C77 | C79 | H79 | 179.2° | 179.7° |
| C77 | C48 | C46 | H46 | 177.4° | 180.0° |
| C77 | C48 | N49 | H49 | 150.4° | 31.2° |
| N49 | C51 | O52 | C53 | 178.1° | 180.0° |
| N49 | C51 | C53 | C56 | 99.0° | 180.0° |
| N49 | C51 | C53 | H531 | 21.2° | 60.0° |
| N49 | C51 | C53 | H532 | 140.8° | 60.0° |
| O52 | C51 | C53 | C56 | 79.3° | 0.0° |
| O52 | C51 | N49 | H49 | 176.2° | 174.6° |
| O52 | C51 | C53 | H531 | 160.5° | 120.0° |
| O52 | C51 | C53 | H532 | 40.9° | 120.0° |
| C51 | C53 | C56 | H531 | 120.2° | 120.0° |
| C51 | C53 | C56 | H532 | 120.2° | 120.0° |
| C51 | C53 | C56 | C59 | 60.5° | 180.0° |
| C53 | C51 | N49 | H49 | 5.5° | 5.4° |
| C51 | C53 | H531 | H532 | 119.5° | 120.0° |
| C51 | C53 | C56 | H561 | 178.7° | 60.0° |
| C51 | C53 | C56 | H562 | 60.3° | 60.0° |
| C53 | C56 | C59 | H561 | 120.8° | 120.0° |
| C53 | C56 | C59 | H562 | 120.8° | 120.0° |
| C53 | C56 | C59 | C62 | 161.9° | 180.0° |
| C56 | C53 | H531 | H532 | 119.4° | 120.1° |
| C53 | C56 | H561 | H562 | 117.6° | 120.0° |
| C53 | C56 | C59 | H591 | 41.1° | 60.0° |
| C53 | C56 | C59 | H592 | 77.2° | 60.0° |
| C56 | C59 | C62 | H591 | 120.8° | 120.0° |
| C56 | C59 | C62 | H592 | 120.9° | 120.0° |
| C56 | C59 | C62 | C65 | 61.3° | 180.0° |
| C59 | C56 | C53 | H531 | 59.7° | 60.0° |
| C59 | C56 | C53 | H532 | 179.3° | 60.0° |
| C59 | C56 | H561 | H562 | 117.6° | 119.9° |
| C56 | C59 | H591 | H592 | 117.4° | 120.0° |
| C56 | C59 | C62 | H621 | 59.5° | 60.0° |
| C56 | C59 | C62 | H622 | 178.0° | 60.0° |
| C59 | C62 | C65 | H621 | 120.8° | 119.9° |
| C59 | C62 | C65 | H622 | 120.7° | 120.0° |
| C59 | C62 | C65 | C68 | 172.7° | 180.0° |
| C62 | C59 | C56 | H561 | 77.3° | 60.0° |
| C62 | C59 | C56 | H562 | 41.1° | 60.0° |
| C62 | C59 | H591 | H592 | 117.4° | 120.0° |
| C59 | C62 | H621 | H622 | 117.7° | 119.9° |
| C59 | C62 | C65 | H651 | 52.2° | 60.1° |
| C59 | C62 | C65 | H652 | 66.7° | 60.0° |
| C62 | C65 | C68 | H651 | 120.5° | 120.0° |
| C62 | C65 | C68 | H652 | 120.5° | 120.0° |
| C62 | C65 | C68 | C71 | 75.9° | 179.9° |
| C65 | C62 | C59 | H591 | 177.9° | 60.0° |
| C65 | C62 | C59 | H592 | 59.6° | 59.9° |
| C65 | C62 | H621 | H622 | 117.7° | 120.1° |
| C62 | C65 | H651 | H652 | 118.4° | 120.1° |
| C62 | C65 | C68 | H681 | 44.6° | 60.0° |
| C62 | C65 | C68 | H682 | 163.5° | 60.0° |
| C65 | C68 | C71 | H681 | 120.5° | 120.0° |
| C65 | C68 | C71 | H682 | 120.5° | 119.9° |
| C65 | C68 | C71 | O72 | 46.9° | 0.0° |
| C65 | C68 | C71 | N73 | 132.7° | 180.0° |
| C68 | C65 | C62 | H621 | 66.5° | 60.1° |
| C68 | C65 | C62 | H622 | 52.0° | 60.0° |
| C68 | C65 | H651 | H652 | 118.4° | 119.9° |
| C65 | C68 | H681 | H682 | 118.3° | 120.0° |
| C68 | C71 | O72 | N73 | 179.6° | 179.9° |
| C68 | C71 | N73 | O75 | 179.9° | 180.0° |
| C71 | C68 | C65 | H651 | 163.5° | 60.0° |
| C71 | C68 | C65 | H652 | 44.6° | 60.0° |
| C71 | C68 | H681 | H682 | 118.3° | 120.0° |
| C68 | C71 | N73 | H73 | 0.1° | 0.1° |
| O72 | C71 | N73 | O75 | 0.4° | 0.0° |
| O72 | C71 | C68 | H681 | 167.5° | 120.0° |
| O72 | C71 | C68 | H682 | 73.6° | 120.0° |
| O72 | C71 | N73 | H73 | 179.7° | 180.0° |
| C71 | N73 | O75 | H73 | 180.0° | 180.0° |
| N73 | C71 | C68 | H681 | 12.1° | 60.0° |
| N73 | C71 | C68 | H682 | 106.8° | 60.1° |
| C71 | N73 | O75 | H75 | 0.2° | 180.0° |
| H011 | C01 | H012 | H013 | 120.0° | 119.9° |
| H011 | C01 | C05 | H05 | 57.1° | 60.0° |
| H012 | C01 | C05 | H05 | 177.0° | 60.1° |
| H013 | C01 | C05 | H05 | 62.9° | 180.0° |
| H05 | C05 | C07 | H071 | 57.1° | 180.0° |
| H05 | C05 | C07 | H072 | 62.9° | 59.9° |
| H05 | C05 | C07 | H073 | 177.2° | 60.0° |
| H071 | C07 | H072 | H073 | 120.0° | 119.9° |
| H14 | N14 | C16 | H16 | 158.1° | 144.5° |
| H16 | C16 | C18 | H181 | 171.9° | 171.4° |
| H16 | C16 | C18 | H182 | 53.1° | 50.9° |
| H181 | C18 | C21 | H21 | 137.5° | 176.1° |
| H182 | C18 | C21 | H21 | 18.6° | 63.5° |
| H21 | C21 | C23 | H231 | 64.4° | 72.4° |
| H21 | C21 | C23 | H232 | 175.6° | 47.6° |
| H21 | C21 | C23 | H233 | 55.6° | 167.6° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
| H291 | C29 | H292 | H293 | 120.0° | 120.0° |
| H35 | C35 | C37 | H37 | 0.2° | 0.0° |
| H44 | C44 | C46 | H46 | 2.0° | 0.0° |
| H79 | C79 | C77 | H77 | 0.8° | 0.1° |
| H531 | C53 | C56 | H561 | 61.1° | 180.0° |
| H531 | C53 | C56 | H562 | 179.5° | 60.0° |
| H532 | C53 | C56 | H561 | 58.5° | 60.0° |
| H532 | C53 | C56 | H562 | 59.9° | 180.0° |
| H561 | C56 | C59 | H591 | 161.9° | 180.0° |
| H561 | C56 | C59 | H592 | 43.6° | 60.0° |
| H562 | C56 | C59 | H591 | 79.7° | 60.1° |
| H562 | C56 | C59 | H592 | 162.0° | 180.0° |
| H591 | C59 | C62 | H621 | 61.3° | 180.0° |
| H591 | C59 | C62 | H622 | 57.2° | 60.1° |
| H592 | C59 | C62 | H621 | 179.7° | 60.1° |
| H592 | C59 | C62 | H622 | 61.1° | 180.0° |
| H621 | C62 | C65 | H651 | 172.9° | NaN° |
| H621 | C62 | C65 | H652 | 54.0° | 59.9° |
| H622 | C62 | C65 | H651 | 68.5° | 60.0° |
| H622 | C62 | C65 | H652 | 172.5° | 179.9° |
| H651 | C65 | C68 | H681 | 75.9° | 180.0° |
| H651 | C65 | C68 | H682 | 43.0° | 60.0° |
| H652 | C65 | C68 | H681 | 165.1° | 60.0° |
| H652 | C65 | C68 | H682 | 75.9° | 180.0° |
| H73 | N73 | O75 | H75 | 179.9° | 0.0° |
