2IR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C05 | C06 | doub | 1.38Å | 1.50Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.32Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.34Å | Aromatic |
| C02 | C04 | sing | 1.51Å | 1.55Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C04 | C42 | doub | 1.38Å | 1.52Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.52Å | |
| C07 | C09 | doub | 1.39Å | 1.48Å | Aromatic |
| C42 | C09 | sing | 1.39Å | 1.32Å | Aromatic |
| C09 | O10 | sing | 1.36Å | 1.38Å | |
| O10 | C11 | sing | 1.36Å | 1.37Å | |
| C35 | N34 | sing | 1.47Å | 1.45Å | |
| C32 | N31 | sing | 1.47Å | 1.21Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C30 | N31 | sing | 1.49Å | 1.39Å | |
| C30 | C29 | sing | 1.54Å | 1.50Å | |
| C11 | N12 | doub | 1.32Å | 1.28Å | Aromatic |
| C11 | N41 | sing | 1.32Å | 1.45Å | Aromatic |
| N31 | C37 | sing | 1.49Å | 1.46Å | |
| C33 | N34 | sing | 1.47Å | 1.45Å | |
| N34 | C36 | sing | 1.47Å | 1.46Å | |
| C37 | C38 | sing | 1.54Å | 1.50Å | |
| C29 | C38 | sing | 1.54Å | 1.40Å | |
| C29 | N28 | sing | 1.47Å | 1.54Å | |
| N12 | C13 | sing | 1.33Å | 1.42Å | Aromatic |
| N41 | C40 | doub | 1.32Å | 1.28Å | Aromatic |
| N28 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N28 | C27 | sing | 1.35Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.47Å | 1.51Å | |
| C13 | C39 | doub | 1.40Å | 1.29Å | Aromatic |
| C40 | C39 | sing | 1.38Å | 1.49Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | N26 | doub | 1.31Å | 1.34Å | Aromatic |
| C15 | N26 | sing | 1.34Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.50Å | |
| C25 | C16 | doub | 1.40Å | 1.32Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.52Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.49Å | Aromatic |
| C24 | C19 | doub | 1.38Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.32Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.50Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| F21 | C20 | sing | 1.40Å | 1.35Å | |
| F23 | C20 | sing | 1.40Å | 1.35Å | |
| C20 | F22 | sing | 1.40Å | 1.36Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H083 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H353 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C36 | H363 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.08Å | 1.08Å | |
| C40 | H401 | sing | 1.08Å | 1.08Å | |
| C42 | H421 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C04 | 106.7° | 109.5° |
| C01 | C02 | C03 | 110.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.1° | 109.5° |
| C06 | C05 | C04 | 120.0° | 120.1° |
| C05 | C06 | C07 | 120.2° | 120.1° |
| C06 | C05 | H051 | 120.0° | 119.9° |
| C05 | C06 | H061 | 119.9° | 120.0° |
| C05 | C04 | C02 | 120.1° | 120.0° |
| C05 | C04 | C42 | 119.0° | 120.0° |
| C04 | C05 | H051 | 120.0° | 119.9° |
| C06 | C07 | C08 | 124.7° | 120.0° |
| C06 | C07 | C09 | 119.8° | 119.9° |
| C07 | C06 | H061 | 119.9° | 120.0° |
| C04 | C02 | C03 | 112.5° | 109.5° |
| C02 | C04 | C42 | 121.0° | 120.0° |
| C04 | C02 | H021 | 108.9° | 109.5° |
| C03 | C02 | H021 | 109.1° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.4° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C04 | C42 | C09 | 120.4° | 119.9° |
| C04 | C42 | H421 | 119.8° | 120.0° |
| C08 | C07 | C09 | 115.4° | 120.1° |
| C07 | C08 | H081 | 109.5° | 109.5° |
| C07 | C08 | H082 | 109.4° | 109.4° |
| C07 | C08 | H083 | 109.5° | 109.5° |
| C07 | C09 | C42 | 120.4° | 119.9° |
| C07 | C09 | O10 | 116.2° | 120.0° |
| C42 | C09 | O10 | 123.3° | 120.1° |
| C09 | C42 | H421 | 119.8° | 120.0° |
| C09 | O10 | C11 | 112.5° | 118.0° |
| O10 | C11 | N12 | 120.1° | 119.1° |
| O10 | C11 | N41 | 118.2° | 119.1° |
| C35 | N34 | C33 | 106.3° | 111.0° |
| C35 | N34 | C36 | 110.9° | 111.0° |
| N34 | C35 | H351 | 109.5° | 109.4° |
| N34 | C35 | H353 | 109.5° | 109.5° |
| N34 | C35 | H352 | 109.5° | 109.5° |
| N31 | C32 | C33 | 110.1° | 109.5° |
| C32 | N31 | C30 | 111.1° | 111.1° |
| C32 | N31 | C37 | 111.0° | 111.0° |
| N31 | C32 | H322 | 109.3° | 109.4° |
| N31 | C32 | H321 | 109.3° | 109.5° |
| C32 | C33 | N34 | 109.6° | 109.5° |
| C33 | C32 | H322 | 109.3° | 109.5° |
| C33 | C32 | H321 | 109.3° | 109.5° |
| C32 | C33 | H332 | 109.5° | 109.4° |
| C32 | C33 | H331 | 109.4° | 109.4° |
| N31 | C30 | C29 | 102.7° | 104.6° |
| C30 | N31 | C37 | 107.2° | 104.2° |
| N31 | C30 | H301 | 111.1° | 110.4° |
| N31 | C30 | H302 | 111.2° | 110.4° |
| C30 | C29 | C38 | 108.6° | 105.1° |
| C30 | C29 | N28 | 110.1° | 110.3° |
| C30 | C29 | H291 | 109.9° | 110.5° |
| C29 | C30 | H301 | 111.1° | 110.4° |
| C29 | C30 | H302 | 111.1° | 110.4° |
| N12 | C11 | N41 | 121.6° | 121.8° |
| C11 | N12 | C13 | 120.9° | 120.6° |
| C11 | N41 | C40 | 118.6° | 121.1° |
| N31 | C37 | C38 | 102.0° | 104.6° |
| N31 | C37 | H372 | 111.3° | 110.4° |
| N31 | C37 | H371 | 111.3° | 110.5° |
| C33 | N34 | C36 | 111.8° | 111.0° |
| N34 | C33 | H332 | 109.4° | 109.5° |
| N34 | C33 | H331 | 109.4° | 109.5° |
| N34 | C36 | H363 | 109.5° | 109.4° |
| N34 | C36 | H361 | 109.5° | 109.5° |
| N34 | C36 | H362 | 109.5° | 109.4° |
| C37 | C38 | C29 | 106.2° | 105.1° |
| C38 | C37 | H372 | 111.3° | 110.5° |
| C38 | C37 | H371 | 111.3° | 110.4° |
| C37 | C38 | H382 | 110.3° | 110.3° |
| C37 | C38 | H381 | 110.3° | 110.3° |
| C38 | C29 | N28 | 107.6° | 110.3° |
| C38 | C29 | H291 | 111.4° | 110.3° |
| C29 | C38 | H382 | 110.3° | 110.4° |
| C29 | C38 | H381 | 110.3° | 110.4° |
| C29 | N28 | C14 | 126.3° | 126.3° |
| C29 | N28 | C27 | 124.0° | 126.3° |
| N28 | C29 | H291 | 109.4° | 110.3° |
| N12 | C13 | C14 | 120.3° | 120.6° |
| N12 | C13 | C39 | 119.1° | 118.9° |
| N41 | C40 | C39 | 119.4° | 119.3° |
| N41 | C40 | H401 | 120.3° | 120.4° |
| C14 | N28 | C27 | 109.7° | 107.4° |
| N28 | C14 | C13 | 124.8° | 127.0° |
| N28 | C14 | C15 | 105.7° | 106.1° |
| N28 | C27 | N26 | 105.2° | 109.6° |
| N28 | C27 | H271 | 127.4° | 125.3° |
| C14 | C13 | C39 | 120.5° | 120.5° |
| C13 | C14 | C15 | 129.5° | 126.9° |
| C13 | C39 | C40 | 120.3° | 118.4° |
| C13 | C39 | H391 | 119.9° | 120.8° |
| C40 | C39 | H391 | 119.8° | 120.8° |
| C39 | C40 | H401 | 120.3° | 120.4° |
| C14 | C15 | N26 | 107.2° | 107.4° |
| C14 | C15 | C16 | 130.0° | 126.3° |
| C27 | N26 | C15 | 112.1° | 109.6° |
| N26 | C27 | H271 | 127.4° | 125.2° |
| N26 | C15 | C16 | 122.7° | 126.3° |
| C15 | C16 | C25 | 122.8° | 120.1° |
| C15 | C16 | C17 | 118.0° | 120.1° |
| C16 | C25 | C24 | 119.9° | 119.8° |
| C25 | C16 | C17 | 118.7° | 119.7° |
| C16 | C25 | H251 | 120.1° | 120.1° |
| C25 | C24 | C19 | 120.4° | 120.2° |
| C25 | C24 | H241 | 119.8° | 119.9° |
| C24 | C25 | H251 | 120.0° | 120.1° |
| C16 | C17 | C18 | 122.4° | 119.9° |
| C16 | C17 | H171 | 118.8° | 120.0° |
| C24 | C19 | C18 | 118.7° | 120.2° |
| C24 | C19 | C20 | 123.2° | 119.9° |
| C19 | C24 | H241 | 119.8° | 119.9° |
| C17 | C18 | C19 | 119.6° | 120.1° |
| C18 | C17 | H171 | 118.8° | 120.1° |
| C17 | C18 | H181 | 120.2° | 119.9° |
| C18 | C19 | C20 | 118.0° | 119.9° |
| C19 | C18 | H181 | 120.2° | 119.9° |
| C19 | C20 | F21 | 106.6° | 109.5° |
| C19 | C20 | F23 | 108.8° | 109.5° |
| C19 | C20 | F22 | 112.7° | 109.5° |
| F21 | C20 | F23 | 107.6° | 109.5° |
| F21 | C20 | F22 | 105.9° | 109.5° |
| F23 | C20 | F22 | 114.8° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H033 | C03 | H031 | 109.5° | 109.5° |
| H033 | C03 | H032 | 109.4° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.4° |
| H081 | C08 | H083 | 109.5° | 109.5° |
| H082 | C08 | H083 | 109.5° | 109.5° |
| H301 | C30 | H302 | 109.5° | 110.5° |
| H322 | C32 | H321 | 109.5° | 109.4° |
| H332 | C33 | H331 | 109.5° | 109.5° |
| H351 | C35 | H353 | 109.5° | 109.5° |
| H351 | C35 | H352 | 109.4° | 109.4° |
| H353 | C35 | H352 | 109.5° | 109.5° |
| H363 | C36 | H361 | 109.4° | 109.5° |
| H363 | C36 | H362 | 109.5° | 109.5° |
| H361 | C36 | H362 | 109.5° | 109.5° |
| H372 | C37 | H371 | 109.5° | 110.4° |
| H382 | C38 | H381 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C04 | C05 | 85.8° | 59.7° |
| C01 | C02 | C04 | C03 | 121.3° | 120.0° |
| C01 | C02 | C04 | H021 | 117.7° | 120.0° |
| C01 | C02 | C03 | H021 | 119.9° | 120.0° |
| C01 | C02 | C04 | C42 | 93.4° | 120.0° |
| 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 | C03 | H033 | 180.0° | 60.0° |
| C01 | C02 | C03 | H031 | 60.0° | 180.0° |
| C01 | C02 | C03 | H032 | 60.0° | 60.0° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C06 | C05 | C04 | C02 | 179.7° | 180.0° |
| C06 | C05 | C04 | C42 | 1.1° | 0.3° |
| C05 | C06 | C07 | C08 | 178.0° | 180.0° |
| C05 | C06 | C07 | C09 | 2.6° | 0.0° |
| C04 | C05 | C06 | C07 | 1.8° | 0.0° |
| C05 | C04 | C02 | C42 | 179.1° | 179.7° |
| C05 | C04 | C02 | C03 | 152.9° | 60.3° |
| C05 | C04 | C42 | C09 | 3.4° | 0.6° |
| C05 | C04 | C02 | H021 | 31.9° | 179.7° |
| C04 | C05 | C06 | H061 | 178.2° | 179.9° |
| C05 | C04 | C42 | H421 | 176.7° | 179.7° |
| C06 | C07 | C08 | C09 | 175.5° | 179.9° |
| C06 | C07 | C09 | C42 | 0.4° | 0.2° |
| C06 | C07 | C09 | O10 | 175.7° | 180.0° |
| C07 | C06 | C05 | H051 | 178.2° | 179.9° |
| C06 | C07 | C08 | H081 | 87.4° | 90.0° |
| C06 | C07 | C08 | H082 | 152.7° | 150.1° |
| C06 | C07 | C08 | H083 | 32.7° | 30.0° |
| C04 | C02 | C03 | H021 | 120.9° | 120.0° |
| C02 | C04 | C42 | C09 | 177.5° | 179.8° |
| C04 | C02 | C01 | H011 | 180.0° | 60.0° |
| C04 | C02 | C01 | H012 | 60.0° | 180.0° |
| C04 | C02 | C01 | H013 | 60.0° | 60.0° |
| C04 | C02 | C03 | H033 | 60.9° | 60.0° |
| C04 | C02 | C03 | H031 | 59.1° | 60.0° |
| C04 | C02 | C03 | H032 | 179.1° | 180.0° |
| C02 | C04 | C05 | H051 | 0.3° | 0.1° |
| C02 | C04 | C42 | H421 | 2.5° | 0.0° |
| C03 | C02 | C04 | C42 | 27.9° | 120.0° |
| C03 | C02 | C01 | H011 | 57.4° | 60.0° |
| C03 | C02 | C01 | H012 | 62.6° | 60.0° |
| C03 | C02 | C01 | H013 | 177.4° | 180.0° |
| C02 | C03 | H033 | H031 | 120.0° | 120.0° |
| C02 | C03 | H033 | H032 | 120.0° | 120.0° |
| C02 | C03 | H031 | H032 | 120.0° | 120.0° |
| C04 | C42 | C09 | C07 | 2.6° | 0.5° |
| C04 | C42 | C09 | H421 | 180.0° | 179.8° |
| C04 | C42 | C09 | O10 | 178.3° | 179.7° |
| C42 | C04 | C02 | H021 | 149.0° | 0.0° |
| C42 | C04 | C05 | H051 | 178.9° | 179.8° |
| C08 | C07 | C09 | C42 | 176.1° | 179.7° |
| C08 | C07 | C09 | O10 | 0.1° | 0.1° |
| C08 | C07 | C06 | H061 | 2.1° | 0.1° |
| C07 | C08 | H081 | H082 | 120.0° | 119.9° |
| C07 | C08 | H081 | H083 | 120.0° | 120.1° |
| C07 | C08 | H082 | H083 | 120.0° | 120.1° |
| C07 | C09 | C42 | O10 | 175.7° | 179.8° |
| C07 | C09 | O10 | C11 | 95.0° | 85.7° |
| C09 | C07 | C06 | H061 | 177.4° | 180.0° |
| C09 | C07 | C08 | H081 | 88.2° | 89.9° |
| C09 | C07 | C08 | H082 | 31.8° | 30.0° |
| C09 | C07 | C08 | H083 | 151.8° | 150.0° |
| C07 | C09 | C42 | H421 | 177.4° | 179.7° |
| C42 | C09 | O10 | C11 | 89.1° | 94.1° |
| C09 | O10 | C11 | N12 | 23.5° | 175.0° |
| C09 | O10 | C11 | N41 | 161.0° | 5.3° |
| O10 | C09 | C42 | H421 | 1.7° | 0.1° |
| O10 | C11 | N12 | N41 | 175.4° | 179.7° |
| O10 | C11 | N12 | C13 | 178.5° | 179.7° |
| O10 | C11 | N41 | C40 | 178.6° | 179.7° |
| C35 | N34 | C33 | C32 | 95.5° | 66.0° |
| C35 | N34 | C33 | C36 | 121.2° | 124.0° |
| C35 | N34 | C33 | H332 | 144.5° | 53.9° |
| C35 | N34 | C33 | H331 | 24.5° | 174.0° |
| N34 | C35 | H351 | H353 | 120.0° | 120.0° |
| N34 | C35 | H351 | H352 | 120.0° | 120.0° |
| N34 | C35 | H353 | H352 | 120.0° | 120.0° |
| C35 | N34 | C36 | H363 | 180.0° | 176.0° |
| C35 | N34 | C36 | H361 | 60.0° | 56.0° |
| C35 | N34 | C36 | H362 | 60.0° | 64.0° |
| N31 | C32 | C33 | H322 | 120.1° | 120.0° |
| N31 | C32 | C33 | H321 | 120.1° | 120.0° |
| C32 | N31 | C30 | C37 | 121.4° | 119.5° |
| C32 | N31 | C30 | C29 | 156.5° | 159.0° |
| N31 | C32 | C33 | N34 | 96.7° | 180.0° |
| C32 | N31 | C37 | C38 | 157.4° | 159.1° |
| C32 | N31 | C30 | H301 | 84.6° | 40.2° |
| C32 | N31 | C30 | H302 | 37.6° | 82.2° |
| N31 | C32 | H322 | H321 | 119.7° | 120.0° |
| N31 | C32 | C33 | H332 | 23.3° | 60.0° |
| N31 | C32 | C33 | H331 | 143.3° | 60.0° |
| C32 | N31 | C37 | H372 | 38.6° | 82.1° |
| C32 | N31 | C37 | H371 | 83.8° | 40.2° |
| C33 | C32 | N31 | C30 | 138.7° | 170.0° |
| C33 | C32 | N31 | C37 | 102.2° | 74.6° |
| C32 | C33 | N34 | H332 | 120.0° | 119.9° |
| C32 | C33 | N34 | H331 | 120.0° | 120.0° |
| C32 | C33 | N34 | C36 | 143.3° | 170.0° |
| C33 | C32 | H322 | H321 | 119.7° | 120.0° |
| C32 | C33 | H332 | H331 | 120.0° | 120.0° |
| N31 | C30 | C29 | H301 | 118.9° | 118.8° |
| N31 | C30 | C29 | H302 | 118.9° | 118.8° |
| C30 | N31 | C37 | C38 | 36.0° | 39.4° |
| N31 | C30 | C29 | C38 | 20.9° | 23.8° |
| N31 | C30 | C29 | N28 | 96.5° | 95.0° |
| N31 | C30 | C29 | H291 | 143.0° | 142.8° |
| N31 | C30 | H301 | H302 | 123.2° | 122.4° |
| C30 | N31 | C32 | H322 | 101.2° | 50.0° |
| C30 | N31 | C32 | H321 | 18.6° | 70.0° |
| C30 | N31 | C37 | H372 | 82.8° | 158.3° |
| C30 | N31 | C37 | H371 | 154.7° | 79.4° |
| C29 | C30 | N31 | C37 | 35.2° | 39.5° |
| C30 | C29 | C38 | C37 | 1.0° | 0.0° |
| C30 | C29 | C38 | N28 | 119.0° | 118.9° |
| C30 | C29 | C38 | H291 | 121.1° | 119.1° |
| C30 | C29 | N28 | H291 | 120.8° | 122.3° |
| C30 | C29 | N28 | C14 | 154.8° | 118.0° |
| C30 | C29 | N28 | C27 | 25.3° | 61.8° |
| C29 | C30 | H301 | H302 | 123.1° | 122.4° |
| C30 | C29 | C38 | H382 | 120.5° | 118.9° |
| C30 | C29 | C38 | H381 | 118.5° | 118.9° |
| N12 | C11 | N41 | C40 | 6.0° | 0.0° |
| C11 | N12 | C13 | C14 | 177.8° | 180.0° |
| C11 | N12 | C13 | C39 | 1.9° | 0.0° |
| N41 | C11 | N12 | C13 | 3.1° | 0.0° |
| C11 | N41 | C40 | C39 | 3.8° | 0.1° |
| C11 | N41 | C40 | H401 | 176.2° | 180.0° |
| N31 | C37 | C38 | H372 | 118.8° | 118.8° |
| N31 | C37 | C38 | H371 | 118.8° | 118.8° |
| N31 | C37 | C38 | C29 | 21.4° | 23.8° |
| C37 | N31 | C30 | H301 | 154.0° | 79.3° |
| C37 | N31 | C30 | H302 | 83.8° | 158.3° |
| C37 | N31 | C32 | H322 | 17.9° | 165.4° |
| C37 | N31 | C32 | H321 | 137.8° | 45.5° |
| N31 | C37 | H372 | H371 | 123.5° | 122.4° |
| N31 | C37 | C38 | H382 | 140.9° | 95.1° |
| N31 | C37 | C38 | H381 | 98.1° | 142.8° |
| N34 | C33 | C32 | H322 | 143.2° | 60.0° |
| N34 | C33 | C32 | H321 | 23.4° | 60.0° |
| N34 | C33 | H332 | H331 | 119.9° | 120.1° |
| C33 | N34 | C35 | H351 | 180.0° | 60.0° |
| C33 | N34 | C35 | H353 | 60.0° | 180.0° |
| C33 | N34 | C35 | H352 | 60.0° | 59.9° |
| C33 | N34 | C36 | H363 | 61.4° | 60.0° |
| C33 | N34 | C36 | H361 | 58.5° | 180.0° |
| C33 | N34 | C36 | H362 | 178.5° | 60.0° |
| C36 | N34 | C33 | H332 | 23.2° | 70.1° |
| C36 | N34 | C33 | H331 | 96.7° | 50.0° |
| C36 | N34 | C35 | H351 | 58.2° | 64.0° |
| C36 | N34 | C35 | H353 | 61.8° | 56.0° |
| C36 | N34 | C35 | H352 | 178.2° | 176.1° |
| N34 | C36 | H363 | H361 | 120.0° | 120.0° |
| N34 | C36 | H363 | H362 | 120.0° | 119.9° |
| N34 | C36 | H361 | H362 | 120.0° | 119.9° |
| C37 | C38 | C29 | H382 | 119.5° | 118.9° |
| C37 | C38 | C29 | H381 | 119.5° | 118.9° |
| C37 | C38 | C29 | N28 | 120.1° | 118.9° |
| C37 | C38 | C29 | H291 | 120.1° | 119.0° |
| C38 | C37 | H372 | H371 | 123.4° | 122.4° |
| C37 | C38 | H382 | H381 | 121.5° | 122.1° |
| C38 | C29 | N28 | H291 | 121.1° | 122.1° |
| C38 | C29 | N28 | C14 | 87.1° | 126.4° |
| C38 | C29 | N28 | C27 | 92.7° | 53.8° |
| C38 | C29 | C30 | H301 | 139.9° | 94.9° |
| C38 | C29 | C30 | H302 | 98.0° | 142.6° |
| C29 | C38 | C37 | H372 | 97.4° | 142.6° |
| C29 | C38 | C37 | H371 | 140.2° | 95.0° |
| C29 | C38 | H382 | H381 | 121.5° | 122.2° |
| C29 | N28 | C14 | C27 | 179.9° | 179.8° |
| C29 | N28 | C14 | C13 | 0.1° | 0.1° |
| C29 | N28 | C14 | C15 | 178.3° | 179.8° |
| C29 | N28 | C27 | N26 | 180.0° | 179.8° |
| C29 | N28 | C27 | H271 | 0.0° | 0.1° |
| N28 | C29 | C30 | H301 | 22.4° | 146.2° |
| N28 | C29 | C30 | H302 | 144.5° | 23.8° |
| N28 | C29 | C38 | H382 | 120.5° | 0.0° |
| N28 | C29 | C38 | H381 | 0.6° | 122.2° |
| N12 | C13 | C14 | N28 | 27.0° | 150.3° |
| N12 | C13 | C14 | C39 | 175.8° | 180.0° |
| N12 | C13 | C39 | C40 | 4.0° | 0.0° |
| N12 | C13 | C14 | C15 | 151.1° | 29.3° |
| N12 | C13 | C39 | H391 | 176.0° | 179.9° |
| N41 | C40 | C39 | C13 | 1.1° | 0.0° |
| N41 | C40 | C39 | H401 | 180.0° | 179.9° |
| N41 | C40 | C39 | H391 | 178.9° | 180.0° |
| N28 | C14 | C13 | C15 | 178.0° | 179.6° |
| N28 | C14 | C13 | C39 | 148.9° | 29.7° |
| C14 | N28 | C27 | N26 | 0.1° | 0.4° |
| N28 | C14 | C15 | N26 | 2.8° | 0.3° |
| N28 | C14 | C15 | C16 | 177.2° | 179.7° |
| C14 | N28 | C27 | H271 | 179.9° | 179.9° |
| C14 | N28 | C29 | H291 | 34.0° | 4.3° |
| C27 | N28 | C14 | C13 | 179.8° | 179.9° |
| C27 | N28 | C14 | C15 | 1.8° | 0.4° |
| N28 | C27 | N26 | H271 | 180.0° | 179.7° |
| N28 | C27 | N26 | C15 | 1.8° | 0.2° |
| C27 | N28 | C29 | H291 | 146.2° | 175.9° |
| C14 | C13 | C39 | C40 | 179.9° | 180.0° |
| C13 | C14 | C15 | N26 | 178.9° | 180.0° |
| C13 | C14 | C15 | C16 | 1.1° | 0.1° |
| C14 | C13 | C39 | H391 | 0.1° | 0.0° |
| C13 | C39 | C40 | H391 | 180.0° | 179.9° |
| C39 | C13 | C14 | C15 | 33.1° | 150.7° |
| C13 | C39 | C40 | H401 | 178.9° | 180.0° |
| C14 | C15 | N26 | C27 | 3.0° | 0.1° |
| C14 | C15 | N26 | C16 | 180.0° | 180.0° |
| C14 | C15 | C16 | C25 | 36.1° | 35.3° |
| C14 | C15 | C16 | C17 | 151.8° | 145.0° |
| C27 | N26 | C15 | C16 | 177.1° | 180.0° |
| N26 | C15 | C16 | C25 | 143.9° | 144.7° |
| N26 | C15 | C16 | C17 | 28.2° | 35.0° |
| C15 | N26 | C27 | H271 | 178.2° | 179.9° |
| C15 | C16 | C25 | C17 | 172.0° | 179.7° |
| C15 | C16 | C25 | C24 | 178.3° | 179.8° |
| C15 | C16 | C17 | C18 | 177.5° | 180.0° |
| C15 | C16 | C17 | H171 | 2.5° | 0.1° |
| C15 | C16 | C25 | H251 | 1.7° | 0.0° |
| C16 | C25 | C24 | H251 | 180.0° | 179.8° |
| C16 | C25 | C24 | C19 | 3.6° | 0.5° |
| C25 | C16 | C17 | C18 | 5.1° | 0.3° |
| C25 | C16 | C17 | H171 | 174.9° | 179.8° |
| C16 | C25 | C24 | H241 | 176.5° | 179.8° |
| C24 | C25 | C16 | C17 | 6.3° | 0.5° |
| C25 | C24 | C19 | H241 | 180.0° | 179.7° |
| C25 | C24 | C19 | C18 | 0.8° | 0.3° |
| C25 | C24 | C19 | C20 | 178.0° | 179.8° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.8° | 0.0° |
| C16 | C17 | C18 | H181 | 179.3° | 180.0° |
| C17 | C16 | C25 | H251 | 173.7° | 179.7° |
| C24 | C19 | C18 | C17 | 2.1° | 0.0° |
| C24 | C19 | C18 | C20 | 177.3° | 180.0° |
| C24 | C19 | C20 | F21 | 81.2° | 150.0° |
| C24 | C19 | C20 | F23 | 34.5° | 30.0° |
| C24 | C19 | C20 | F22 | 163.1° | 90.0° |
| C24 | C19 | C18 | H181 | 177.9° | 180.0° |
| C19 | C24 | C25 | H251 | 176.4° | 179.7° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 179.4° | 180.0° |
| C18 | C19 | C20 | F21 | 96.0° | 30.0° |
| C18 | C19 | C20 | F23 | 148.3° | 150.0° |
| C18 | C19 | C20 | F22 | 19.7° | 90.0° |
| C19 | C18 | C17 | H171 | 179.2° | 180.0° |
| C18 | C19 | C24 | H241 | 179.2° | 180.0° |
| C19 | C20 | F21 | F23 | 116.5° | 120.0° |
| C19 | C20 | F21 | F22 | 120.2° | 120.0° |
| C19 | C20 | F23 | F22 | 127.4° | 120.0° |
| C20 | C19 | C18 | H181 | 0.6° | 0.0° |
| C20 | C19 | C24 | H241 | 2.0° | 0.0° |
| F21 | C20 | F23 | F22 | 117.5° | 120.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 62.5° | 180.0° |
| H012 | C01 | C02 | H021 | 177.5° | 60.0° |
| H013 | C01 | C02 | H021 | 57.5° | 60.0° |
| H021 | C02 | C03 | H033 | 60.0° | 180.0° |
| H021 | C02 | C03 | H031 | 179.9° | 60.0° |
| H021 | C02 | C03 | H032 | 59.9° | 60.0° |
| H033 | C03 | H031 | H032 | 120.0° | 120.0° |
| H051 | C05 | C06 | H061 | 1.8° | 0.0° |
| H081 | C08 | H082 | H083 | 120.0° | 120.0° |
| H171 | C17 | C18 | H181 | 0.7° | 0.0° |
| H241 | C24 | C25 | H251 | 3.5° | 0.0° |
| H291 | C29 | C30 | H301 | 98.1° | 24.0° |
| H291 | C29 | C30 | H302 | 24.0° | 98.4° |
| H291 | C29 | C38 | H382 | 0.6° | 122.1° |
| H291 | C29 | C38 | H381 | 120.4° | 0.1° |
| H322 | C32 | C33 | H332 | 96.8° | 60.0° |
| H322 | C32 | C33 | H331 | 23.2° | 180.0° |
| H321 | C32 | C33 | H332 | 143.4° | 180.0° |
| H321 | C32 | C33 | H331 | 96.6° | 60.0° |
| H351 | C35 | H353 | H352 | 120.0° | 120.0° |
| H363 | C36 | H361 | H362 | 120.0° | 120.1° |
| H372 | C37 | C38 | H382 | 22.1° | 23.7° |
| H372 | C37 | C38 | H381 | 143.1° | 98.4° |
| H371 | C37 | C38 | H382 | 100.3° | 146.1° |
| H371 | C37 | C38 | H381 | 20.7° | 23.9° |
| H391 | C39 | C40 | H401 | 1.0° | 0.1° |
