A1C3M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| N12 | C11 | sing | 1.47Å | 1.45Å | |
| C13 | N12 | sing | 1.35Å | 1.44Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C17 | C15 | sing | 1.53Å | 1.52Å | |
| C18 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| N19 | C14 | sing | 1.47Å | 1.45Å | |
| C20 | N19 | sing | 1.35Å | 1.44Å | |
| F22 | C21 | sing | 1.40Å | 1.36Å | |
| F23 | C21 | sing | 1.40Å | 1.36Å | |
| F24 | C21 | sing | 1.40Å | 1.38Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| O25 | C20 | doub | 1.21Å | 1.19Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| O26 | C13 | doub | 1.21Å | 1.19Å | |
| C03 | C02 | sing | 1.51Å | 1.55Å | |
| N27 | C02 | sing | 1.35Å | 1.46Å | |
| C28 | N27 | sing | 1.47Å | 1.46Å | |
| C30 | C29 | sing | 1.53Å | 1.52Å | |
| C31 | C30 | sing | 1.50Å | 1.58Å | |
| C33 | N32 | sing | 1.46Å | 1.53Å | |
| C34 | C33 | sing | 1.53Å | 1.48Å | |
| C35 | C34 | sing | 1.53Å | 1.45Å | |
| N32 | C31 | sing | 1.33Å | 1.51Å | |
| O36 | C31 | doub | 1.21Å | 1.18Å | |
| C29 | C28 | sing | 1.53Å | 1.50Å | |
| C37 | C28 | sing | 1.53Å | 1.52Å | |
| O38 | C37 | sing | 1.43Å | 1.39Å | |
| C39 | C37 | sing | 1.51Å | 1.52Å | |
| N40 | C39 | doub | 1.28Å | 1.38Å | Aromatic |
| C41 | N40 | sing | 1.35Å | 1.44Å | Aromatic |
| C43 | C42 | doub | 1.36Å | 1.38Å | Aromatic |
| C44 | C43 | sing | 1.39Å | 1.40Å | Aromatic |
| C45 | C44 | doub | 1.38Å | 1.41Å | Aromatic |
| C42 | C41 | sing | 1.41Å | 1.42Å | Aromatic |
| C46 | C41 | doub | 1.40Å | 1.38Å | Aromatic |
| S47 | C46 | sing | 1.76Å | 1.69Å | Aromatic |
| C03 | N12 | sing | 1.47Å | 1.46Å | |
| C09 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C30 | C35 | sing | 1.53Å | 1.44Å | |
| C39 | S47 | sing | 1.71Å | 1.63Å | Aromatic |
| C45 | C46 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.08Å | 1.08Å | |
| C43 | H431 | sing | 1.08Å | 1.08Å | |
| C44 | H441 | sing | 1.08Å | 1.08Å | |
| C45 | H451 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | 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 | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N27 | H271 | sing | 0.97Å | 1.00Å | |
| N32 | H321 | sing | 0.97Å | 1.00Å | |
| O38 | H381 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 122.0° | 120.0° |
| O01 | C02 | N27 | 122.9° | 120.0° |
| C03 | C04 | C05 | 111.1° | 110.9° |
| C04 | C03 | C02 | 104.5° | 109.8° |
| C04 | C03 | N12 | 116.8° | 107.9° |
| C04 | C03 | H031 | 109.1° | 109.8° |
| C03 | C04 | H042 | 109.1° | 109.2° |
| C03 | C04 | H041 | 109.0° | 109.2° |
| C04 | C05 | C06 | 121.1° | 117.6° |
| C04 | C05 | C10 | 117.4° | 122.8° |
| C05 | C04 | H042 | 109.1° | 109.2° |
| C05 | C04 | H041 | 109.1° | 109.1° |
| C06 | C07 | C08 | 118.8° | 119.8° |
| C07 | C06 | C05 | 119.3° | 120.6° |
| C07 | C06 | H061 | 120.3° | 119.7° |
| C06 | C07 | H071 | 120.6° | 120.1° |
| C07 | C08 | C09 | 121.4° | 119.8° |
| C08 | C07 | H071 | 120.6° | 120.1° |
| C07 | C08 | H081 | 119.3° | 120.1° |
| C08 | C09 | C10 | 119.5° | 120.5° |
| C09 | C08 | H081 | 119.3° | 120.1° |
| C08 | C09 | H091 | 120.3° | 119.8° |
| C06 | C05 | C10 | 121.5° | 119.5° |
| C05 | C06 | H061 | 120.4° | 119.7° |
| C05 | C10 | C11 | 118.9° | 122.4° |
| C05 | C10 | C09 | 119.5° | 119.8° |
| C10 | C11 | N12 | 109.0° | 109.7° |
| C11 | C10 | C09 | 121.6° | 117.8° |
| C10 | C11 | H112 | 109.6° | 109.5° |
| C10 | C11 | H111 | 109.6° | 109.4° |
| C11 | N12 | C13 | 126.4° | 121.4° |
| C11 | N12 | C03 | 116.8° | 117.3° |
| N12 | C11 | H112 | 109.6° | 109.4° |
| N12 | C11 | H111 | 109.6° | 109.4° |
| N12 | C13 | C14 | 121.7° | 120.0° |
| N12 | C13 | O26 | 116.8° | 120.0° |
| C13 | N12 | C03 | 116.8° | 121.3° |
| C16 | C15 | C17 | 109.5° | 109.5° |
| C16 | C15 | C18 | 106.6° | 109.4° |
| C16 | C15 | C14 | 114.2° | 109.4° |
| C15 | C16 | H163 | 109.5° | 109.5° |
| C15 | C16 | H161 | 109.5° | 109.5° |
| C15 | C16 | H162 | 109.5° | 109.5° |
| C17 | C15 | C18 | 109.4° | 109.5° |
| C17 | C15 | C14 | 108.8° | 109.5° |
| C15 | C17 | H173 | 109.5° | 109.5° |
| C15 | C17 | H172 | 109.5° | 109.5° |
| C15 | C17 | H171 | 109.4° | 109.5° |
| C18 | C15 | C14 | 108.2° | 109.5° |
| C15 | C18 | H181 | 109.5° | 109.5° |
| C15 | C18 | H182 | 109.5° | 109.5° |
| C15 | C18 | H183 | 109.5° | 109.5° |
| C15 | C14 | N19 | 112.7° | 109.4° |
| C15 | C14 | C13 | 110.3° | 109.5° |
| C15 | C14 | H141 | 108.6° | 109.5° |
| C14 | N19 | C20 | 118.8° | 120.0° |
| N19 | C14 | C13 | 106.6° | 109.5° |
| N19 | C14 | H141 | 109.9° | 109.4° |
| C14 | N19 | H191 | 120.6° | 120.0° |
| N19 | C20 | C21 | 117.4° | 120.0° |
| N19 | C20 | O25 | 121.2° | 120.0° |
| C20 | N19 | H191 | 120.6° | 120.0° |
| F22 | C21 | F23 | 107.8° | 109.5° |
| F22 | C21 | F24 | 110.2° | 109.4° |
| F22 | C21 | C20 | 107.3° | 109.4° |
| F23 | C21 | F24 | 112.0° | 109.5° |
| F23 | C21 | C20 | 110.5° | 109.5° |
| F24 | C21 | C20 | 108.9° | 109.5° |
| C21 | C20 | O25 | 121.4° | 120.1° |
| C14 | C13 | O26 | 121.5° | 120.0° |
| C13 | C14 | H141 | 108.6° | 109.5° |
| C03 | C02 | N27 | 115.1° | 120.0° |
| C02 | C03 | N12 | 107.0° | 109.8° |
| C02 | C03 | H031 | 108.9° | 109.7° |
| C02 | N27 | C28 | 121.2° | 120.0° |
| C02 | N27 | H271 | 119.4° | 120.1° |
| N27 | C28 | C29 | 111.2° | 109.4° |
| N27 | C28 | C37 | 103.0° | 109.5° |
| N27 | C28 | H281 | 110.6° | 109.4° |
| C28 | N27 | H271 | 119.4° | 120.0° |
| C29 | C30 | C31 | 106.4° | 109.4° |
| C30 | C29 | C28 | 110.7° | 109.5° |
| C29 | C30 | C35 | 115.2° | 109.4° |
| C30 | C29 | H292 | 109.2° | 109.4° |
| C30 | C29 | H291 | 109.1° | 109.4° |
| C29 | C30 | H301 | 105.9° | 109.4° |
| C30 | C31 | N32 | 116.2° | 123.5° |
| C30 | C31 | O36 | 122.2° | 118.3° |
| C31 | C30 | C35 | 116.3° | 109.9° |
| C31 | C30 | H301 | 105.3° | 109.4° |
| N32 | C33 | C34 | 113.1° | 110.5° |
| C33 | N32 | C31 | 117.8° | 124.2° |
| N32 | C33 | H331 | 108.5° | 109.3° |
| N32 | C33 | H332 | 108.5° | 109.4° |
| C33 | N32 | H321 | 121.1° | 117.9° |
| C33 | C34 | C35 | 109.2° | 108.7° |
| C34 | C33 | H331 | 108.6° | 109.3° |
| C34 | C33 | H332 | 108.5° | 109.1° |
| C33 | C34 | H342 | 109.5° | 109.6° |
| C33 | C34 | H341 | 109.5° | 109.6° |
| C34 | C35 | C30 | 113.3° | 108.4° |
| C35 | C34 | H342 | 109.6° | 109.6° |
| C35 | C34 | H341 | 109.5° | 109.7° |
| C34 | C35 | H352 | 108.5° | 109.7° |
| C34 | C35 | H351 | 108.5° | 109.6° |
| N32 | C31 | O36 | 121.6° | 118.3° |
| C31 | N32 | H321 | 121.1° | 117.9° |
| C29 | C28 | C37 | 112.1° | 109.5° |
| C29 | C28 | H281 | 110.0° | 109.5° |
| C28 | C29 | H292 | 109.2° | 109.5° |
| C28 | C29 | H291 | 109.2° | 109.5° |
| C28 | C37 | O38 | 107.9° | 109.5° |
| C28 | C37 | C39 | 102.9° | 109.5° |
| C37 | C28 | H281 | 109.7° | 109.5° |
| C28 | C37 | H371 | 110.8° | 109.5° |
| O38 | C37 | C39 | 111.0° | 109.4° |
| O38 | C37 | H371 | 112.9° | 109.5° |
| C37 | O38 | H381 | 109.5° | 114.0° |
| C37 | C39 | N40 | 123.4° | 124.2° |
| C37 | C39 | S47 | 126.9° | 124.2° |
| C39 | C37 | H371 | 110.8° | 109.5° |
| C39 | N40 | C41 | 111.2° | 117.8° |
| N40 | C39 | S47 | 109.8° | 111.6° |
| N40 | C41 | C42 | 124.1° | 129.7° |
| N40 | C41 | C46 | 114.5° | 111.8° |
| C42 | C43 | C44 | 119.5° | 120.8° |
| C43 | C42 | C41 | 119.8° | 120.4° |
| C43 | C42 | H421 | 120.1° | 119.8° |
| C42 | C43 | H431 | 120.3° | 119.6° |
| C43 | C44 | C45 | 120.3° | 120.0° |
| C44 | C43 | H431 | 120.3° | 119.6° |
| C43 | C44 | H441 | 119.8° | 120.0° |
| C44 | C45 | C46 | 120.4° | 119.9° |
| C45 | C44 | H441 | 119.8° | 119.9° |
| C44 | C45 | H451 | 119.8° | 120.0° |
| C42 | C41 | C46 | 121.4° | 118.5° |
| C41 | C42 | H421 | 120.1° | 119.8° |
| C41 | C46 | S47 | 106.1° | 108.0° |
| C41 | C46 | C45 | 118.5° | 120.3° |
| C46 | S47 | C39 | 98.3° | 90.8° |
| S47 | C46 | C45 | 135.3° | 131.7° |
| N12 | C03 | H031 | 110.1° | 109.8° |
| C10 | C09 | H091 | 120.3° | 119.7° |
| C30 | C35 | H352 | 108.5° | 109.7° |
| C30 | C35 | H351 | 108.5° | 109.7° |
| C35 | C30 | H301 | 106.8° | 109.3° |
| C46 | C45 | H451 | 119.8° | 120.1° |
| H112 | C11 | H111 | 109.5° | 109.4° |
| H163 | C16 | H161 | 109.5° | 109.4° |
| H163 | C16 | H162 | 109.4° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H292 | C29 | H291 | 109.5° | 109.5° |
| H331 | C33 | H332 | 109.5° | 109.3° |
| H342 | C34 | H341 | 109.5° | 109.6° |
| H352 | C35 | H351 | 109.5° | 109.7° |
| H042 | C04 | H041 | 109.5° | 109.2° |
| H173 | C17 | H172 | 109.5° | 109.4° |
| H173 | C17 | H171 | 109.5° | 109.4° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 96.7° | 165.5° |
| O01 | C02 | C03 | N27 | 179.7° | 179.9° |
| O01 | C02 | N27 | C28 | 2.9° | 4.1° |
| O01 | C02 | C03 | N12 | 27.8° | 76.1° |
| O01 | C02 | C03 | H031 | 146.8° | 44.7° |
| O01 | C02 | N27 | H271 | 177.1° | 175.9° |
| C03 | C04 | C05 | H042 | 120.2° | 120.3° |
| C03 | C04 | C05 | H041 | 120.2° | 120.3° |
| C03 | C04 | C05 | C06 | 141.5° | 160.3° |
| C03 | C04 | C05 | C10 | 38.9° | 19.8° |
| C04 | C03 | N12 | C11 | 12.5° | 64.3° |
| C04 | C03 | N12 | C13 | 166.7° | 115.7° |
| C04 | C03 | C02 | N12 | 124.5° | 118.4° |
| C04 | C03 | C02 | H031 | 116.5° | 120.8° |
| C04 | C03 | C02 | N27 | 83.0° | 14.6° |
| C04 | C03 | N12 | H031 | 125.2° | 119.6° |
| C03 | C04 | H042 | H041 | 119.2° | 119.4° |
| C04 | C05 | C06 | C07 | 179.0° | 179.5° |
| C04 | C05 | C06 | C10 | 179.6° | 179.9° |
| C04 | C05 | C10 | C11 | 0.9° | 0.7° |
| C05 | C04 | C03 | C02 | 150.2° | 167.1° |
| C05 | C04 | C03 | N12 | 32.2° | 47.5° |
| C04 | C05 | C10 | C09 | 179.7° | 179.4° |
| C05 | C04 | C03 | H031 | 93.4° | 72.1° |
| C05 | C04 | H042 | H041 | 119.3° | 119.3° |
| C04 | C05 | C06 | H061 | 1.0° | 0.4° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.2° | 0.2° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | C10 | 0.6° | 0.4° |
| C06 | C07 | C08 | H081 | 179.8° | 179.8° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.8° | 0.0° |
| C07 | C08 | C09 | C10 | 1.5° | 0.0° |
| C08 | C07 | C06 | H061 | 179.2° | 180.0° |
| C07 | C08 | C09 | H091 | 178.5° | 179.9° |
| C08 | C09 | C10 | C05 | 1.7° | 0.4° |
| C08 | C09 | C10 | C11 | 179.6° | 179.5° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C09 | C08 | C07 | H071 | 179.8° | 179.8° |
| C06 | C05 | C10 | C11 | 179.5° | 179.3° |
| C06 | C05 | C10 | C09 | 0.7° | 0.6° |
| C06 | C05 | C04 | H042 | 98.2° | 79.4° |
| C06 | C05 | C04 | H041 | 21.3° | 40.0° |
| C05 | C06 | C07 | H071 | 179.2° | 180.0° |
| C05 | C10 | C11 | C09 | 178.7° | 179.9° |
| C05 | C10 | C11 | N12 | 43.9° | 11.0° |
| C05 | C10 | C11 | H112 | 76.0° | 131.1° |
| C05 | C10 | C11 | H111 | 163.8° | 109.0° |
| C10 | C05 | C04 | H042 | 81.4° | 100.6° |
| C10 | C05 | C04 | H041 | 159.1° | 140.1° |
| C10 | C05 | C06 | H061 | 179.5° | 179.7° |
| C05 | C10 | C09 | H091 | 178.2° | 179.7° |
| C10 | C11 | N12 | H112 | 119.9° | 120.1° |
| C10 | C11 | N12 | H111 | 119.9° | 120.1° |
| C10 | C11 | N12 | C13 | 129.3° | 135.8° |
| C10 | C11 | N12 | C03 | 49.9° | 44.2° |
| C10 | C11 | H112 | H111 | 120.2° | 119.9° |
| C11 | C10 | C09 | H091 | 0.5° | 0.4° |
| C11 | N12 | C13 | C03 | 179.2° | 180.0° |
| C11 | N12 | C13 | C14 | 1.8° | 4.4° |
| C11 | N12 | C13 | O26 | 179.9° | 175.6° |
| C11 | N12 | C03 | C02 | 104.1° | 176.0° |
| N12 | C11 | C10 | C09 | 134.8° | 169.1° |
| N12 | C11 | H112 | H111 | 120.2° | 119.8° |
| C11 | N12 | C03 | H031 | 137.7° | 55.3° |
| N12 | C13 | C14 | C15 | 101.1° | 127.5° |
| N12 | C13 | C14 | N19 | 136.3° | 112.5° |
| N12 | C13 | C14 | O26 | 178.2° | 180.0° |
| C13 | N12 | C03 | C02 | 76.7° | 4.0° |
| C13 | N12 | C11 | H112 | 110.7° | 15.7° |
| C13 | N12 | C11 | H111 | 9.4° | 104.2° |
| N12 | C13 | C14 | H141 | 17.9° | 7.5° |
| C13 | N12 | C03 | H031 | 41.6° | 124.7° |
| C16 | C15 | C17 | C18 | 116.5° | 119.9° |
| C16 | C15 | C17 | C14 | 125.4° | 120.0° |
| C16 | C15 | C18 | C14 | 123.2° | 119.9° |
| C16 | C15 | C14 | N19 | 54.5° | 173.8° |
| C16 | C15 | C14 | C13 | 64.4° | 53.8° |
| C16 | C15 | C14 | H141 | 176.6° | 66.3° |
| C15 | C16 | H163 | H161 | 120.0° | 120.0° |
| C15 | C16 | H163 | H162 | 120.0° | 120.1° |
| C15 | C16 | H161 | H162 | 120.0° | 120.1° |
| C16 | C15 | C17 | H173 | 180.0° | 180.0° |
| C16 | C15 | C17 | H172 | 60.0° | 60.0° |
| C16 | C15 | C17 | H171 | 60.0° | 60.1° |
| C16 | C15 | C18 | H181 | 180.0° | 60.0° |
| C16 | C15 | C18 | H182 | 60.0° | 60.0° |
| C16 | C15 | C18 | H183 | 60.0° | 180.0° |
| C17 | C15 | C18 | C14 | 118.5° | 120.1° |
| C17 | C15 | C14 | N19 | 177.2° | 66.2° |
| C17 | C15 | C14 | C13 | 58.3° | 173.8° |
| C17 | C15 | C14 | H141 | 60.7° | 53.7° |
| C17 | C15 | C16 | H163 | 180.0° | 60.6° |
| C17 | C15 | C16 | H161 | 60.0° | 59.3° |
| C17 | C15 | C16 | H162 | 60.0° | 179.4° |
| C15 | C17 | H173 | H172 | 120.0° | 120.1° |
| C15 | C17 | H173 | H171 | 120.0° | 120.0° |
| C15 | C17 | H172 | H171 | 120.0° | 120.1° |
| C17 | C15 | C18 | H181 | 61.7° | 179.9° |
| C17 | C15 | C18 | H182 | 178.3° | 59.9° |
| C17 | C15 | C18 | H183 | 58.3° | 60.0° |
| C18 | C15 | C14 | N19 | 63.9° | 53.8° |
| C18 | C15 | C14 | C13 | 177.1° | 66.2° |
| C18 | C15 | C14 | H141 | 58.1° | 173.8° |
| C18 | C15 | C16 | H163 | 61.7° | 179.4° |
| C18 | C15 | C16 | H161 | 178.3° | 60.6° |
| C18 | C15 | C16 | H162 | 58.3° | 59.4° |
| C18 | C15 | C17 | H173 | 63.5° | 60.1° |
| C18 | C15 | C17 | H172 | 56.5° | 59.9° |
| C18 | C15 | C17 | H171 | 176.5° | 180.0° |
| C15 | C18 | H181 | H182 | 120.0° | 120.0° |
| C15 | C18 | H181 | H183 | 120.0° | 120.0° |
| C15 | C18 | H182 | H183 | 120.0° | 120.0° |
| C15 | C14 | N19 | C13 | 121.1° | 120.0° |
| C15 | C14 | N19 | H141 | 121.3° | 119.9° |
| C15 | C14 | N19 | C20 | 129.7° | 85.0° |
| C15 | C14 | C13 | H141 | 119.0° | 120.0° |
| C15 | C14 | C13 | O26 | 77.1° | 52.4° |
| C14 | C15 | C16 | H163 | 57.7° | 59.5° |
| C14 | C15 | C16 | H161 | 62.3° | 179.4° |
| C14 | C15 | C16 | H162 | 177.7° | 60.5° |
| C14 | C15 | C17 | H173 | 54.6° | 60.0° |
| C14 | C15 | C17 | H172 | 174.6° | 180.0° |
| C14 | C15 | C17 | H171 | 65.4° | 59.9° |
| C14 | C15 | C18 | H181 | 56.8° | 60.0° |
| C14 | C15 | C18 | H182 | 63.2° | 180.0° |
| C14 | C15 | C18 | H183 | 176.8° | 60.1° |
| C15 | C14 | N19 | H191 | 50.3° | 95.0° |
| C14 | N19 | C20 | H191 | 180.0° | 180.0° |
| C14 | N19 | C20 | C21 | 178.8° | 180.0° |
| C14 | N19 | C20 | O25 | 0.4° | 0.0° |
| N19 | C14 | C13 | H141 | 118.4° | 120.0° |
| N19 | C14 | C13 | O26 | 45.5° | 67.5° |
| N19 | C20 | C21 | F22 | 64.9° | 180.0° |
| N19 | C20 | C21 | F23 | 52.4° | 60.0° |
| N19 | C20 | C21 | F24 | 175.8° | 60.1° |
| N19 | C20 | C21 | O25 | 179.1° | 180.0° |
| C20 | N19 | C14 | C13 | 109.1° | 155.0° |
| C20 | N19 | C14 | H141 | 8.4° | 35.0° |
| F22 | C21 | F23 | F24 | 121.4° | 120.0° |
| F22 | C21 | F23 | C20 | 117.0° | 120.0° |
| F22 | C21 | F24 | C20 | 117.5° | 119.9° |
| F22 | C21 | C20 | O25 | 114.2° | 0.0° |
| F23 | C21 | F24 | C20 | 122.5° | 120.0° |
| F23 | C21 | C20 | O25 | 128.5° | 120.0° |
| F24 | C21 | C20 | O25 | 5.1° | 120.0° |
| C21 | C20 | N19 | H191 | 1.2° | 0.0° |
| O25 | C20 | N19 | H191 | 179.6° | 180.0° |
| C14 | C13 | N12 | C03 | 179.0° | 175.6° |
| C13 | C14 | N19 | H191 | 70.9° | 25.0° |
| O26 | C13 | N12 | C03 | 0.7° | 4.4° |
| O26 | C13 | C14 | H141 | 163.9° | 172.5° |
| C03 | C02 | N27 | C28 | 176.7° | 176.0° |
| C02 | C03 | N12 | H031 | 118.2° | 120.7° |
| C02 | C03 | C04 | H042 | 30.0° | 46.7° |
| C02 | C03 | C04 | H041 | 89.5° | 72.6° |
| C03 | C02 | N27 | H271 | 3.3° | 4.0° |
| C02 | N27 | C28 | H271 | 180.0° | 180.0° |
| C02 | N27 | C28 | C29 | 112.8° | 83.7° |
| C02 | N27 | C28 | C37 | 127.0° | 156.3° |
| N27 | C02 | C03 | N12 | 152.5° | 103.9° |
| C02 | N27 | C28 | H281 | 9.8° | 36.3° |
| N27 | C02 | C03 | H031 | 33.5° | 135.4° |
| N27 | C28 | C29 | C30 | 73.2° | 161.5° |
| N27 | C28 | C29 | C37 | 114.7° | 120.0° |
| N27 | C28 | C29 | H281 | 122.9° | 120.0° |
| N27 | C28 | C37 | H281 | 117.8° | 120.0° |
| N27 | C28 | C37 | O38 | 178.6° | 63.1° |
| N27 | C28 | C37 | C39 | 61.2° | 177.0° |
| N27 | C28 | C29 | H292 | 166.6° | 41.6° |
| N27 | C28 | C29 | H291 | 47.0° | 78.5° |
| N27 | C28 | C37 | H371 | 57.3° | 57.0° |
| C29 | C30 | C31 | C35 | 129.8° | 120.2° |
| C29 | C30 | C31 | H301 | 112.1° | 119.8° |
| C29 | C30 | C35 | C34 | 166.4° | 169.0° |
| C29 | C30 | C31 | N32 | 137.2° | 137.7° |
| C29 | C30 | C31 | O36 | 45.6° | 42.5° |
| C30 | C29 | C28 | H292 | 120.2° | 120.0° |
| C30 | C29 | C28 | H291 | 120.2° | 120.0° |
| C30 | C29 | C28 | C37 | 172.2° | 78.5° |
| C29 | C30 | C35 | H301 | 117.3° | 119.8° |
| C30 | C29 | C28 | H281 | 49.8° | 41.6° |
| C30 | C29 | H292 | H291 | 119.4° | 119.9° |
| C29 | C30 | C35 | H352 | 73.1° | 71.2° |
| C29 | C30 | C35 | H351 | 45.8° | 49.3° |
| C30 | C31 | N32 | C33 | 0.2° | 2.2° |
| C31 | C30 | C35 | C34 | 40.9° | 48.9° |
| C30 | C31 | N32 | O36 | 177.3° | 179.7° |
| C31 | C30 | C29 | C28 | 176.3° | 68.0° |
| C31 | C30 | C35 | H301 | 117.2° | 120.1° |
| C31 | C30 | C29 | H292 | 63.5° | 52.1° |
| C31 | C30 | C29 | H291 | 56.1° | 172.0° |
| C31 | C30 | C35 | H352 | 161.5° | 168.6° |
| C31 | C30 | C35 | H351 | 79.6° | 70.8° |
| C30 | C31 | N32 | H321 | 179.8° | 177.7° |
| N32 | C33 | C34 | H331 | 120.6° | 120.3° |
| N32 | C33 | C34 | H332 | 120.5° | 120.3° |
| N32 | C33 | C34 | C35 | 58.2° | 50.7° |
| C33 | N32 | C31 | H321 | 180.0° | 180.0° |
| C33 | N32 | C31 | O36 | 177.5° | 178.1° |
| N32 | C33 | H331 | H332 | 118.3° | 119.7° |
| N32 | C33 | C34 | H342 | 61.7° | 69.0° |
| N32 | C33 | C34 | H341 | 178.2° | 170.7° |
| C33 | C34 | C35 | H342 | 119.9° | 119.8° |
| C33 | C34 | C35 | H341 | 120.0° | 119.9° |
| C34 | C33 | N32 | C31 | 25.4° | 19.0° |
| C33 | C34 | C35 | C30 | 67.4° | 67.5° |
| C34 | C33 | H331 | H332 | 118.3° | 119.3° |
| C33 | C34 | H342 | H341 | 120.1° | 120.3° |
| C33 | C34 | C35 | H352 | 172.1° | 172.7° |
| C33 | C34 | C35 | H351 | 53.2° | 52.2° |
| C34 | C33 | N32 | H321 | 154.6° | 160.9° |
| C34 | C35 | C30 | H352 | 120.5° | 119.8° |
| C34 | C35 | C30 | H351 | 120.6° | 119.7° |
| C35 | C34 | C33 | H331 | 178.8° | 69.6° |
| C35 | C34 | C33 | H332 | 62.3° | 171.0° |
| C35 | C34 | H342 | H341 | 120.2° | 120.4° |
| C34 | C35 | H352 | H351 | 118.3° | 120.5° |
| C34 | C35 | C30 | H301 | 76.3° | 71.2° |
| N32 | C31 | C30 | C35 | 7.4° | 17.6° |
| C31 | N32 | C33 | H331 | 146.0° | 101.2° |
| C31 | N32 | C33 | H332 | 95.1° | 139.1° |
| N32 | C31 | C30 | H301 | 110.7° | 102.5° |
| O36 | C31 | C30 | C35 | 175.4° | 162.7° |
| O36 | C31 | C30 | H301 | 66.6° | 77.2° |
| O36 | C31 | N32 | H321 | 2.5° | 2.0° |
| C29 | C28 | C37 | H281 | 122.6° | 120.1° |
| C29 | C28 | C37 | O38 | 61.8° | 56.9° |
| C29 | C28 | C37 | C39 | 179.2° | 63.0° |
| C28 | C29 | C30 | C35 | 53.2° | 171.5° |
| C28 | C29 | H292 | H291 | 119.4° | 120.1° |
| C28 | C29 | C30 | H301 | 64.6° | 51.8° |
| C29 | C28 | C37 | H371 | 62.4° | 176.9° |
| C29 | C28 | N27 | H271 | 67.2° | 96.3° |
| C28 | C37 | O38 | C39 | 112.0° | 120.0° |
| C28 | C37 | O38 | H371 | 122.8° | 120.1° |
| C28 | C37 | C39 | H371 | 118.4° | 120.1° |
| C28 | C37 | C39 | N40 | 56.5° | 98.8° |
| C28 | C37 | C39 | S47 | 122.9° | 81.1° |
| C37 | C28 | C29 | H292 | 52.0° | 161.6° |
| C37 | C28 | C29 | H291 | 67.7° | 41.5° |
| C37 | C28 | N27 | H271 | 53.0° | 23.7° |
| C28 | C37 | O38 | H381 | 180.0° | 59.9° |
| O38 | C37 | C39 | H371 | 126.3° | 120.0° |
| O38 | C37 | C39 | N40 | 58.7° | 21.2° |
| O38 | C37 | C39 | S47 | 121.8° | 159.0° |
| O38 | C37 | C28 | H281 | 60.8° | 177.0° |
| C37 | C39 | N40 | S47 | 179.5° | 179.9° |
| C37 | C39 | N40 | C41 | 179.7° | 179.9° |
| C37 | C39 | S47 | C46 | 179.4° | 180.0° |
| C39 | C37 | C28 | H281 | 56.6° | 57.0° |
| C39 | C37 | O38 | H381 | 67.9° | 60.0° |
| C39 | N40 | C41 | C42 | 179.5° | 180.0° |
| C39 | N40 | C41 | C46 | 0.4° | 0.2° |
| N40 | C39 | S47 | C46 | 0.1° | 0.1° |
| N40 | C39 | C37 | H371 | 174.9° | 141.2° |
| N40 | C41 | C42 | C43 | 179.6° | 179.9° |
| N40 | C41 | C42 | C46 | 179.9° | 179.8° |
| N40 | C41 | C46 | S47 | 0.4° | 0.1° |
| C41 | N40 | C39 | S47 | 0.1° | 0.2° |
| N40 | C41 | C46 | C45 | 179.6° | 179.6° |
| N40 | C41 | C42 | H421 | 0.4° | 0.1° |
| C42 | C43 | C44 | H431 | 180.0° | 179.9° |
| C42 | C43 | C44 | C45 | 0.2° | 0.1° |
| C43 | C42 | C41 | H421 | 180.0° | 180.0° |
| C43 | C42 | C41 | C46 | 0.6° | 0.3° |
| C42 | C43 | C44 | H441 | 179.8° | 180.0° |
| C43 | C44 | C45 | H441 | 180.0° | 179.9° |
| C44 | C43 | C42 | C41 | 0.4° | 0.0° |
| C43 | C44 | C45 | C46 | 0.1° | 0.4° |
| C44 | C43 | C42 | H421 | 179.6° | 180.0° |
| C43 | C44 | C45 | H451 | 179.9° | 180.0° |
| C44 | C45 | C46 | C41 | 0.2° | 0.6° |
| C44 | C45 | C46 | S47 | 179.7° | 180.0° |
| C44 | C45 | C46 | H451 | 180.0° | 179.6° |
| C45 | C44 | C43 | H431 | 179.9° | 180.0° |
| C42 | C41 | C46 | S47 | 179.5° | 179.9° |
| C42 | C41 | C46 | C45 | 0.5° | 0.6° |
| C41 | C42 | C43 | H431 | 179.6° | 179.9° |
| C41 | C46 | S47 | C45 | 180.0° | 179.4° |
| C41 | C46 | S47 | C39 | 0.3° | 0.0° |
| C46 | C41 | C42 | H421 | 179.4° | 179.7° |
| C41 | C46 | C45 | H451 | 179.8° | 179.8° |
| S47 | C46 | C45 | H451 | 0.3° | 0.4° |
| C03 | N12 | C11 | H112 | 70.1° | 164.3° |
| C03 | N12 | C11 | H111 | 169.8° | 75.8° |
| N12 | C03 | C04 | H042 | 88.0° | 72.9° |
| N12 | C03 | C04 | H041 | 152.5° | 167.7° |
| C09 | C10 | C11 | H112 | 105.3° | 49.0° |
| C09 | C10 | C11 | H111 | 14.9° | 70.9° |
| C10 | C09 | C08 | H081 | 178.5° | 180.0° |
| C35 | C30 | C29 | H292 | 67.0° | 68.4° |
| C35 | C30 | C29 | H291 | 173.4° | 51.5° |
| C30 | C35 | C34 | H342 | 52.6° | 52.3° |
| C30 | C35 | C34 | H341 | 172.7° | 172.6° |
| C30 | C35 | H352 | H351 | 118.3° | 120.5° |
| C39 | S47 | C46 | C45 | 179.8° | 179.4° |
| S47 | C39 | C37 | H371 | 4.5° | 39.0° |
| C46 | C45 | C44 | H441 | 179.9° | 179.7° |
| H141 | C14 | N19 | H191 | 171.6° | 145.0° |
| H163 | C16 | H161 | H162 | 120.0° | 119.9° |
| H281 | C28 | C29 | H292 | 70.4° | 78.4° |
| H281 | C28 | C29 | H291 | 170.0° | 161.6° |
| H281 | C28 | C37 | H371 | 175.0° | 63.0° |
| H281 | C28 | N27 | H271 | 170.2° | 143.7° |
| H292 | C29 | C30 | H301 | 175.2° | 171.9° |
| H291 | C29 | C30 | H301 | 55.6° | 68.2° |
| H331 | C33 | C34 | H342 | 58.8° | 170.7° |
| H331 | C33 | C34 | H341 | 61.3° | 50.3° |
| H331 | C33 | N32 | H321 | 34.0° | 78.8° |
| H332 | C33 | C34 | H342 | 177.7° | 51.2° |
| H332 | C33 | C34 | H341 | 57.6° | 69.1° |
| H332 | C33 | N32 | H321 | 84.9° | 40.8° |
| H342 | C34 | C35 | H352 | 68.0° | 67.5° |
| H342 | C34 | C35 | H351 | 173.1° | 172.0° |
| H341 | C34 | C35 | H352 | 52.2° | 52.9° |
| H341 | C34 | C35 | H351 | 66.8° | 67.6° |
| H352 | C35 | C30 | H301 | 44.2° | 48.6° |
| H351 | C35 | C30 | H301 | 163.1° | 169.1° |
| H421 | C42 | C43 | H431 | 0.4° | 0.1° |
| H431 | C43 | C44 | H441 | 0.2° | 0.1° |
| H441 | C44 | C45 | H451 | 0.1° | 0.1° |
| H031 | C03 | C04 | H042 | 146.4° | 167.5° |
| H031 | C03 | C04 | H041 | 26.9° | 48.1° |
| H061 | C06 | C07 | H071 | 0.8° | 0.0° |
| H071 | C07 | C08 | H081 | 0.2° | 0.2° |
| H081 | C08 | C09 | H091 | 1.5° | 0.1° |
| H173 | C17 | H172 | H171 | 120.0° | 119.9° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H371 | C37 | O38 | H381 | 57.2° | 180.0° |
