GED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C27 | sing | 1.43Å | 1.39Å | |
| O26 | C23 | sing | 1.36Å | 1.40Å | |
| C37 | C35 | sing | 1.53Å | 1.54Å | |
| C37 | N46 | sing | 1.47Å | 1.46Å | |
| C35 | C34 | sing | 1.51Å | 1.55Å | |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C47 | N46 | sing | 1.47Å | 1.32Å | |
| C47 | C48 | sing | 1.53Å | 1.39Å | |
| N46 | C51 | sing | 1.47Å | 1.32Å | |
| C34 | N33 | sing | 1.35Å | 1.47Å | |
| C34 | O36 | doub | 1.21Å | 1.18Å | |
| N33 | C30 | sing | 1.40Å | 1.47Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C48 | N49 | sing | 1.47Å | 1.32Å | |
| C30 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C51 | C50 | sing | 1.53Å | 1.39Å | |
| C13 | S14 | sing | 1.76Å | 1.82Å | |
| C32 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| N49 | C50 | sing | 1.47Å | 1.32Å | |
| N49 | C52 | sing | 1.47Å | 1.46Å | |
| O15 | S14 | doub | 1.42Å | 1.47Å | |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| O16 | S14 | doub | 1.42Å | 1.46Å | |
| S14 | N12 | sing | 1.66Å | 1.72Å | |
| C18 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | S17 | sing | 1.76Å | 1.83Å | |
| C52 | C53 | sing | 1.53Å | 1.54Å | |
| O19 | S17 | doub | 1.42Å | 1.47Å | |
| N12 | C07 | sing | 1.40Å | 1.45Å | |
| N12 | C42 | sing | 1.46Å | 1.46Å | |
| S17 | O20 | doub | 1.42Å | 1.47Å | |
| S17 | N11 | sing | 1.66Å | 1.72Å | |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.41Å | 1.43Å | Aromatic |
| O45 | C43 | doub | 1.21Å | 1.18Å | |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.42Å | Aromatic |
| C06 | C01 | sing | 1.42Å | 1.37Å | Aromatic |
| C42 | C43 | sing | 1.51Å | 1.53Å | |
| C43 | N44 | sing | 1.35Å | 1.46Å | |
| C10 | C01 | sing | 1.41Å | 1.43Å | Aromatic |
| C10 | N11 | sing | 1.40Å | 1.46Å | |
| C05 | C04 | sing | 1.36Å | 1.39Å | Aromatic |
| C01 | C02 | doub | 1.40Å | 1.42Å | Aromatic |
| N11 | C38 | sing | 1.47Å | 1.46Å | |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.36Å | 1.39Å | Aromatic |
| C38 | C39 | sing | 1.51Å | 1.51Å | |
| C39 | O41 | doub | 1.21Å | 1.18Å | |
| C39 | N40 | sing | 1.35Å | 1.45Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | 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 | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C50 | H501 | sing | 1.09Å | 1.10Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C52 | H521 | sing | 1.09Å | 1.10Å | |
| C52 | H522 | sing | 1.09Å | 1.10Å | |
| C53 | H533 | sing | 1.09Å | 1.10Å | |
| C53 | H532 | sing | 1.09Å | 1.10Å | |
| C53 | H531 | sing | 1.09Å | 1.10Å | |
| N33 | H331 | sing | 0.97Å | 1.00Å | |
| N40 | H401 | sing | 0.97Å | 1.00Å | |
| N40 | H402 | sing | 0.97Å | 1.00Å | |
| N44 | H442 | sing | 0.97Å | 1.00Å | |
| N44 | H441 | sing | 0.97Å | 1.00Å | |
| C48 | H3 | sing | 1.09Å | 1.10Å | |
| C47 | H4 | sing | 1.09Å | 1.10Å | |
| C51 | H2 | sing | 1.09Å | 1.10Å | |
| C50 | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | O26 | C23 | 114.1° | 117.0° |
| O26 | C27 | H273 | 109.5° | 109.5° |
| O26 | C27 | H271 | 109.5° | 109.5° |
| O26 | C27 | H272 | 109.4° | 109.5° |
| O26 | C23 | C24 | 120.1° | 120.0° |
| O26 | C23 | C22 | 120.0° | 120.0° |
| C35 | C37 | N46 | 113.3° | 109.5° |
| C37 | C35 | C34 | 113.0° | 109.5° |
| C37 | C35 | H351 | 108.6° | 109.4° |
| C37 | C35 | H352 | 108.6° | 109.5° |
| C35 | C37 | H372 | 108.5° | 109.5° |
| C35 | C37 | H371 | 108.5° | 109.5° |
| C37 | N46 | C47 | 118.0° | 111.0° |
| C37 | N46 | C51 | 121.5° | 110.9° |
| N46 | C37 | H372 | 108.5° | 109.5° |
| N46 | C37 | H371 | 108.5° | 109.4° |
| C35 | C34 | N33 | 120.1° | 120.0° |
| C35 | C34 | O36 | 118.1° | 120.0° |
| C34 | C35 | H351 | 108.6° | 109.5° |
| C34 | C35 | H352 | 108.6° | 109.5° |
| C24 | C23 | C22 | 119.9° | 119.9° |
| C23 | C24 | C25 | 120.1° | 119.9° |
| C23 | C24 | H241 | 120.0° | 120.0° |
| C23 | C22 | C21 | 120.0° | 119.9° |
| C23 | C22 | H221 | 120.0° | 120.1° |
| C24 | C25 | C13 | 119.8° | 120.1° |
| C25 | C24 | H241 | 120.0° | 120.1° |
| C24 | C25 | H251 | 120.1° | 120.0° |
| N46 | C47 | C48 | 120.6° | 109.4° |
| C47 | N46 | C51 | 120.5° | 110.9° |
| N46 | C47 | H471 | 106.7° | 109.4° |
| N46 | C47 | H4 | 106.7° | 109.5° |
| C47 | C48 | N49 | 118.9° | 109.4° |
| C48 | C47 | H471 | 106.6° | 109.5° |
| C47 | C48 | H481 | 107.1° | 109.5° |
| C47 | C48 | H3 | 107.1° | 109.5° |
| C48 | C47 | H4 | 106.6° | 109.5° |
| N46 | C51 | C50 | 119.1° | 109.3° |
| N46 | C51 | H511 | 107.0° | 109.5° |
| N46 | C51 | H2 | 107.0° | 109.5° |
| N33 | C34 | O36 | 121.8° | 120.0° |
| C34 | N33 | C30 | 122.2° | 120.0° |
| C34 | N33 | H331 | 118.9° | 120.0° |
| N33 | C30 | C31 | 120.0° | 120.1° |
| N33 | C30 | C29 | 120.4° | 120.1° |
| C30 | N33 | H331 | 118.9° | 120.0° |
| C22 | C21 | C13 | 119.9° | 120.1° |
| C22 | C21 | H211 | 120.1° | 119.9° |
| C21 | C22 | H221 | 120.0° | 120.0° |
| C25 | C13 | C21 | 120.2° | 120.1° |
| C25 | C13 | S14 | 119.7° | 120.0° |
| C13 | C25 | H251 | 120.1° | 120.0° |
| C30 | C31 | C32 | 120.2° | 119.9° |
| C31 | C30 | C29 | 119.6° | 119.9° |
| C30 | C31 | H311 | 119.9° | 120.1° |
| C31 | C32 | C18 | 119.7° | 120.1° |
| C32 | C31 | H311 | 119.9° | 120.0° |
| C31 | C32 | H321 | 120.1° | 120.0° |
| C48 | N49 | C50 | 120.8° | 110.9° |
| C48 | N49 | C52 | 119.7° | 111.0° |
| N49 | C48 | H481 | 107.1° | 109.6° |
| N49 | C48 | H3 | 107.1° | 109.5° |
| C30 | C29 | C28 | 120.2° | 120.0° |
| C30 | C29 | H291 | 119.9° | 120.0° |
| C21 | C13 | S14 | 120.1° | 119.9° |
| C13 | C21 | H211 | 120.0° | 120.0° |
| C51 | C50 | N49 | 120.3° | 109.4° |
| C51 | C50 | H501 | 106.7° | 109.5° |
| C50 | C51 | H511 | 107.0° | 109.4° |
| C50 | C51 | H2 | 107.0° | 109.5° |
| C51 | C50 | H1 | 106.7° | 109.5° |
| C13 | S14 | O15 | 109.1° | 106.4° |
| C13 | S14 | O16 | 110.8° | 106.4° |
| C13 | S14 | N12 | 112.2° | 107.2° |
| C32 | C18 | C28 | 120.1° | 120.1° |
| C32 | C18 | S17 | 120.8° | 120.0° |
| C18 | C32 | H321 | 120.2° | 119.9° |
| C50 | N49 | C52 | 119.5° | 111.0° |
| N49 | C50 | H501 | 106.7° | 109.5° |
| N49 | C50 | H1 | 106.7° | 109.5° |
| N49 | C52 | C53 | 110.6° | 109.4° |
| N49 | C52 | H521 | 109.2° | 109.5° |
| N49 | C52 | H522 | 109.2° | 109.5° |
| O15 | S14 | O16 | 101.5° | 123.1° |
| O15 | S14 | N12 | 112.0° | 106.4° |
| C29 | C28 | C18 | 120.1° | 120.1° |
| C29 | C28 | H281 | 120.0° | 120.0° |
| C28 | C29 | H291 | 119.9° | 120.0° |
| O16 | S14 | N12 | 110.7° | 106.4° |
| S14 | N12 | C07 | 119.0° | 120.0° |
| S14 | N12 | C42 | 120.9° | 120.0° |
| C28 | C18 | S17 | 119.1° | 119.9° |
| C18 | C28 | H281 | 120.0° | 119.9° |
| C18 | S17 | O19 | 113.1° | 106.4° |
| C18 | S17 | O20 | 114.3° | 106.4° |
| C18 | S17 | N11 | 102.7° | 107.2° |
| C53 | C52 | H521 | 109.2° | 109.5° |
| C53 | C52 | H522 | 109.2° | 109.4° |
| C52 | C53 | H533 | 109.5° | 109.4° |
| C52 | C53 | H532 | 109.5° | 109.5° |
| C52 | C53 | H531 | 109.5° | 109.4° |
| O19 | S17 | O20 | 102.2° | 123.1° |
| O19 | S17 | N11 | 112.8° | 106.4° |
| C07 | N12 | C42 | 120.2° | 120.0° |
| N12 | C07 | C08 | 119.4° | 120.2° |
| N12 | C07 | C06 | 120.6° | 120.1° |
| N12 | C42 | C43 | 111.5° | 109.5° |
| N12 | C42 | H422 | 109.0° | 109.4° |
| N12 | C42 | H421 | 109.0° | 109.5° |
| O20 | S17 | N11 | 112.2° | 106.4° |
| S17 | N11 | C10 | 115.1° | 120.0° |
| S17 | N11 | C38 | 117.1° | 120.0° |
| C07 | C08 | C09 | 120.0° | 120.8° |
| C08 | C07 | C06 | 120.0° | 119.7° |
| C07 | C08 | H081 | 120.0° | 119.6° |
| C08 | C09 | C10 | 120.3° | 120.9° |
| C09 | C08 | H081 | 120.0° | 119.6° |
| C08 | C09 | H091 | 119.8° | 119.6° |
| C07 | C06 | C05 | 119.8° | 121.2° |
| C07 | C06 | C01 | 120.1° | 119.4° |
| O45 | C43 | C42 | 120.1° | 120.0° |
| O45 | C43 | N44 | 119.5° | 120.0° |
| C09 | C10 | C01 | 119.8° | 119.7° |
| C09 | C10 | N11 | 117.7° | 120.1° |
| C10 | C09 | H091 | 119.9° | 119.6° |
| C05 | C06 | C01 | 120.1° | 119.4° |
| C06 | C05 | C04 | 120.1° | 119.7° |
| C06 | C05 | H051 | 120.0° | 120.2° |
| C06 | C01 | C10 | 119.7° | 119.5° |
| C06 | C01 | C02 | 119.7° | 119.3° |
| C42 | C43 | N44 | 120.4° | 120.0° |
| C43 | C42 | H422 | 109.0° | 109.5° |
| C43 | C42 | H421 | 109.0° | 109.5° |
| C43 | N44 | H442 | 120.0° | 120.0° |
| C43 | N44 | H441 | 120.0° | 119.9° |
| C01 | C10 | N11 | 122.3° | 120.2° |
| C10 | C01 | C02 | 120.6° | 121.2° |
| C10 | N11 | C38 | 127.6° | 120.0° |
| C05 | C04 | C03 | 119.9° | 120.9° |
| C05 | C04 | H041 | 120.0° | 119.5° |
| C04 | C05 | H051 | 120.0° | 120.1° |
| C01 | C02 | C03 | 120.1° | 119.7° |
| C01 | C02 | H021 | 119.9° | 120.1° |
| N11 | C38 | C39 | 114.2° | 109.4° |
| N11 | C38 | H382 | 108.3° | 109.4° |
| N11 | C38 | H381 | 108.3° | 109.5° |
| C04 | C03 | C02 | 120.1° | 120.9° |
| C04 | C03 | H031 | 120.0° | 119.5° |
| C03 | C04 | H041 | 120.1° | 119.5° |
| C03 | C02 | H021 | 120.0° | 120.1° |
| C02 | C03 | H031 | 119.9° | 119.5° |
| C38 | C39 | O41 | 119.0° | 120.0° |
| C38 | C39 | N40 | 119.3° | 120.0° |
| C39 | C38 | H382 | 108.3° | 109.5° |
| C39 | C38 | H381 | 108.3° | 109.5° |
| O41 | C39 | N40 | 121.7° | 120.0° |
| C39 | N40 | H401 | 120.0° | 120.0° |
| C39 | N40 | H402 | 120.0° | 120.0° |
| H273 | C27 | H271 | 109.5° | 109.5° |
| H273 | C27 | H272 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.4° | 109.4° |
| H351 | C35 | H352 | 109.5° | 109.5° |
| H372 | C37 | H371 | 109.5° | 109.4° |
| H382 | C38 | H381 | 109.5° | 109.5° |
| H422 | C42 | H421 | 109.5° | 109.5° |
| H471 | C47 | H4 | 109.4° | 109.5° |
| H481 | C48 | H3 | 109.5° | 109.5° |
| H501 | C50 | H1 | 109.4° | 109.5° |
| H511 | C51 | H2 | 109.5° | 109.6° |
| H521 | C52 | H522 | 109.5° | 109.5° |
| H533 | C53 | H532 | 109.4° | 109.5° |
| H533 | C53 | H531 | 109.4° | 109.5° |
| H532 | C53 | H531 | 109.5° | 109.5° |
| H401 | N40 | H402 | 120.0° | 120.0° |
| H442 | N44 | H441 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | O26 | C23 | C24 | 104.6° | 180.0° |
| C27 | O26 | C23 | C22 | 75.5° | 0.2° |
| O26 | C27 | H273 | H271 | 120.0° | 120.0° |
| O26 | C27 | H273 | H272 | 120.0° | 120.0° |
| O26 | C27 | H271 | H272 | 120.0° | 120.0° |
| O26 | C23 | C24 | C22 | 179.8° | 179.8° |
| O26 | C23 | C24 | C25 | 179.9° | 180.0° |
| O26 | C23 | C22 | C21 | 179.9° | 179.7° |
| O26 | C23 | C22 | H221 | 0.1° | 0.1° |
| O26 | C23 | C24 | H241 | 0.2° | 0.5° |
| C23 | O26 | C27 | H273 | 180.0° | 60.0° |
| C23 | O26 | C27 | H271 | 60.0° | 60.0° |
| C23 | O26 | C27 | H272 | 60.0° | 180.0° |
| C35 | C37 | N46 | H372 | 120.6° | 120.1° |
| C35 | C37 | N46 | H371 | 120.6° | 120.0° |
| C37 | C35 | C34 | H351 | 120.5° | 120.0° |
| C37 | C35 | C34 | H352 | 120.5° | 120.0° |
| C35 | C37 | N46 | C47 | 160.0° | 170.0° |
| C35 | C37 | N46 | C51 | 20.4° | 46.2° |
| C37 | C35 | C34 | N33 | 49.2° | 180.0° |
| C37 | C35 | C34 | O36 | 130.3° | 0.0° |
| C37 | C35 | H351 | H352 | 118.4° | 120.0° |
| C35 | C37 | H372 | H371 | 118.2° | 120.0° |
| N46 | C37 | C35 | C34 | 80.7° | 180.0° |
| C37 | N46 | C47 | C51 | 179.6° | 123.8° |
| C37 | N46 | C47 | C48 | 179.7° | 176.9° |
| C37 | N46 | C51 | C50 | 179.8° | 176.8° |
| N46 | C37 | C35 | H351 | 39.9° | 60.0° |
| N46 | C37 | C35 | H352 | 158.8° | 60.1° |
| N46 | C37 | H372 | H371 | 118.3° | 119.9° |
| C37 | N46 | C47 | H471 | 58.1° | 56.9° |
| C37 | N46 | C51 | H511 | 58.8° | 63.3° |
| C37 | N46 | C47 | H4 | 58.8° | 63.1° |
| C37 | N46 | C51 | H2 | 58.5° | 56.9° |
| C35 | C34 | N33 | O36 | 179.4° | 179.9° |
| C35 | C34 | N33 | C30 | 179.6° | 174.8° |
| C34 | C35 | H351 | H352 | 118.4° | 120.0° |
| C34 | C35 | C37 | H372 | 39.9° | 60.0° |
| C34 | C35 | C37 | H371 | 158.7° | 60.0° |
| C35 | C34 | N33 | H331 | 0.4° | 5.1° |
| C23 | C24 | C25 | H241 | 180.0° | 179.5° |
| C24 | C23 | C22 | C21 | 0.1° | 0.1° |
| C23 | C24 | C25 | C13 | 0.1° | 0.5° |
| C24 | C23 | C22 | H221 | 179.9° | 179.9° |
| C23 | C24 | C25 | H251 | 179.9° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.2° |
| C23 | C22 | C21 | H221 | 180.0° | 179.8° |
| C23 | C22 | C21 | C13 | 0.0° | 0.1° |
| C23 | C22 | C21 | H211 | 180.0° | 180.0° |
| C22 | C23 | C24 | H241 | 180.0° | 179.7° |
| C24 | C25 | C13 | H251 | 180.0° | 179.5° |
| C24 | C25 | C13 | C21 | 0.2° | 0.5° |
| C24 | C25 | C13 | S14 | 179.8° | 179.8° |
| N46 | C47 | C48 | H471 | 121.6° | 119.9° |
| N46 | C47 | C48 | H4 | 121.6° | 120.0° |
| N46 | C47 | C48 | N49 | 0.1° | 58.4° |
| C47 | N46 | C51 | C50 | 0.2° | 59.3° |
| C47 | N46 | C37 | H372 | 79.5° | 49.9° |
| C47 | N46 | C37 | H371 | 39.4° | 70.0° |
| N46 | C47 | H471 | H4 | 115.0° | 120.0° |
| N46 | C47 | C48 | H481 | 121.2° | 178.4° |
| C47 | N46 | C51 | H511 | 121.6° | 60.6° |
| N46 | C47 | C48 | H3 | 121.5° | 61.6° |
| C47 | N46 | C51 | H2 | 121.1° | 179.3° |
| C48 | C47 | N46 | C51 | 0.1° | 59.3° |
| C47 | C48 | N49 | H481 | 121.3° | 120.0° |
| C47 | C48 | N49 | H3 | 121.3° | 119.9° |
| C47 | C48 | N49 | C50 | 0.2° | 59.3° |
| C47 | C48 | N49 | C52 | 179.9° | 176.8° |
| C48 | C47 | H471 | H4 | 114.9° | 120.1° |
| C47 | C48 | H481 | H3 | 115.8° | 120.0° |
| N46 | C51 | C50 | H511 | 121.4° | 119.9° |
| N46 | C51 | C50 | H2 | 121.4° | 120.0° |
| N46 | C51 | C50 | N49 | 0.2° | 58.4° |
| C51 | N46 | C37 | H372 | 100.1° | 73.9° |
| C51 | N46 | C37 | H371 | 141.0° | 166.2° |
| C51 | N46 | C47 | H471 | 121.5° | 179.3° |
| N46 | C51 | C50 | H501 | 121.4° | 61.6° |
| N46 | C51 | H511 | H2 | 115.7° | 120.2° |
| C51 | N46 | C47 | H4 | 121.6° | 60.6° |
| N46 | C51 | C50 | H1 | 121.7° | 178.4° |
| C34 | N33 | C30 | H331 | 180.0° | 179.9° |
| C34 | N33 | C30 | C31 | 154.8° | 146.8° |
| C34 | N33 | C30 | C29 | 25.9° | 33.2° |
| N33 | C34 | C35 | H351 | 169.7° | 60.0° |
| N33 | C34 | C35 | H352 | 71.3° | 60.1° |
| O36 | C34 | N33 | C30 | 0.2° | 5.2° |
| O36 | C34 | C35 | H351 | 9.7° | 119.9° |
| O36 | C34 | C35 | H352 | 109.2° | 120.0° |
| O36 | C34 | N33 | H331 | 179.8° | 174.8° |
| N33 | C30 | C31 | C29 | 179.3° | 179.9° |
| N33 | C30 | C31 | C32 | 179.7° | 179.8° |
| N33 | C30 | C29 | C28 | 179.8° | 180.0° |
| N33 | C30 | C29 | H291 | 0.2° | 0.1° |
| N33 | C30 | C31 | H311 | 0.3° | 0.0° |
| C22 | C21 | C13 | C25 | 0.2° | 0.2° |
| C22 | C21 | C13 | H211 | 180.0° | 180.0° |
| C22 | C21 | C13 | S14 | 179.8° | 179.9° |
| C25 | C13 | C21 | S14 | 179.6° | 179.7° |
| C25 | C13 | S14 | O15 | 29.3° | 156.1° |
| C25 | C13 | S14 | O16 | 140.3° | 23.2° |
| C25 | C13 | S14 | N12 | 95.4° | 90.3° |
| C25 | C13 | C21 | H211 | 179.8° | 179.7° |
| C13 | C25 | C24 | H241 | 179.9° | 180.0° |
| C30 | C31 | C32 | H311 | 180.0° | 179.8° |
| C30 | C31 | C32 | C18 | 0.4° | 0.3° |
| C31 | C30 | C29 | C28 | 0.5° | 0.1° |
| C31 | C30 | C29 | H291 | 179.5° | 180.0° |
| C30 | C31 | C32 | H321 | 179.6° | 180.0° |
| C31 | C30 | N33 | H331 | 25.2° | 33.3° |
| C32 | C31 | C30 | C29 | 0.5° | 0.3° |
| C31 | C32 | C18 | H321 | 180.0° | 179.7° |
| C31 | C32 | C18 | C28 | 1.3° | 0.0° |
| C31 | C32 | C18 | S17 | 179.5° | 180.0° |
| C48 | N49 | C50 | C51 | 0.1° | 59.3° |
| C48 | N49 | C50 | C52 | 179.7° | 123.9° |
| C48 | N49 | C52 | C53 | 137.5° | 170.0° |
| N49 | C48 | C47 | H471 | 121.7° | 178.3° |
| N49 | C48 | H481 | H3 | 115.7° | 120.1° |
| C48 | N49 | C50 | H501 | 121.6° | 60.6° |
| C48 | N49 | C52 | H521 | 17.3° | 50.1° |
| C48 | N49 | C52 | H522 | 102.3° | 70.0° |
| N49 | C48 | C47 | H4 | 121.4° | 61.6° |
| C48 | N49 | C50 | H1 | 121.5° | 179.3° |
| C30 | C29 | C28 | H291 | 180.0° | 179.9° |
| C30 | C29 | C28 | C18 | 0.4° | 0.2° |
| C30 | C29 | C28 | H281 | 179.6° | 180.0° |
| C29 | C30 | C31 | H311 | 179.6° | 179.9° |
| C29 | C30 | N33 | H331 | 154.1° | 146.8° |
| C21 | C13 | S14 | O15 | 150.3° | 23.5° |
| C21 | C13 | S14 | O16 | 39.3° | 156.4° |
| C21 | C13 | S14 | N12 | 85.0° | 90.0° |
| C13 | C21 | C22 | H221 | 180.0° | 179.9° |
| C21 | C13 | C25 | H251 | 179.8° | 179.9° |
| C51 | C50 | N49 | H501 | 121.5° | 120.0° |
| C51 | C50 | N49 | H1 | 121.5° | 120.0° |
| C51 | C50 | N49 | C52 | 179.8° | 176.8° |
| C51 | C50 | H501 | H1 | 115.1° | 120.0° |
| C50 | C51 | H511 | H2 | 115.6° | 120.0° |
| C13 | S14 | O15 | O16 | 117.1° | 123.0° |
| C13 | S14 | O15 | N12 | 124.9° | 114.1° |
| C13 | S14 | O16 | N12 | 125.2° | 114.0° |
| C13 | S14 | N12 | C07 | 68.7° | 90.0° |
| C13 | S14 | N12 | C42 | 111.6° | 90.1° |
| S14 | C13 | C21 | H211 | 0.2° | 0.0° |
| S14 | C13 | C25 | H251 | 0.2° | 0.3° |
| C32 | C18 | C28 | C29 | 1.3° | 0.2° |
| C32 | C18 | C28 | S17 | 178.2° | 180.0° |
| C32 | C18 | S17 | O19 | 17.4° | 23.6° |
| C32 | C18 | S17 | O20 | 133.7° | 156.5° |
| C32 | C18 | S17 | N11 | 104.5° | 90.0° |
| C32 | C18 | C28 | H281 | 178.7° | 180.0° |
| C18 | C32 | C31 | H311 | 179.5° | 180.0° |
| C50 | N49 | C52 | C53 | 42.3° | 46.2° |
| C50 | N49 | C48 | H481 | 121.1° | 179.2° |
| N49 | C50 | H501 | H1 | 115.1° | 120.1° |
| N49 | C50 | C51 | H511 | 121.5° | 61.6° |
| C50 | N49 | C52 | H521 | 162.4° | 73.8° |
| C50 | N49 | C52 | H522 | 77.9° | 166.2° |
| C50 | N49 | C48 | H3 | 121.5° | 60.6° |
| N49 | C50 | C51 | H2 | 121.2° | 178.4° |
| N49 | C52 | C53 | H521 | 120.1° | 119.9° |
| N49 | C52 | C53 | H522 | 120.2° | 120.0° |
| C52 | N49 | C48 | H481 | 58.6° | 56.8° |
| C52 | N49 | C50 | H501 | 58.7° | 63.2° |
| N49 | C52 | H521 | H522 | 119.5° | 120.1° |
| N49 | C52 | C53 | H533 | 180.0° | 60.0° |
| N49 | C52 | C53 | H532 | 60.0° | 60.1° |
| N49 | C52 | C53 | H531 | 60.0° | 180.0° |
| C52 | N49 | C48 | H3 | 58.7° | 63.3° |
| C52 | N49 | C50 | H1 | 58.3° | 56.8° |
| O15 | S14 | O16 | N12 | 119.0° | 123.0° |
| O15 | S14 | N12 | C07 | 54.4° | 156.4° |
| O15 | S14 | N12 | C42 | 125.3° | 23.5° |
| C29 | C28 | C18 | H281 | 180.0° | 179.8° |
| C29 | C28 | C18 | S17 | 179.5° | 179.8° |
| O16 | S14 | N12 | C07 | 166.8° | 23.5° |
| O16 | S14 | N12 | C42 | 12.8° | 156.4° |
| S14 | N12 | C07 | C42 | 179.7° | 179.9° |
| S14 | N12 | C07 | C08 | 83.0° | 93.5° |
| S14 | N12 | C07 | C06 | 96.3° | 86.5° |
| S14 | N12 | C42 | C43 | 87.8° | 94.2° |
| S14 | N12 | C42 | H422 | 151.9° | 25.7° |
| S14 | N12 | C42 | H421 | 32.5° | 145.7° |
| C28 | C18 | S17 | O19 | 164.4° | 156.5° |
| C28 | C18 | S17 | O20 | 48.0° | 23.6° |
| C28 | C18 | S17 | N11 | 73.7° | 90.0° |
| C18 | C28 | C29 | H291 | 179.6° | 179.7° |
| C28 | C18 | C32 | H321 | 178.7° | 179.7° |
| C18 | S17 | O19 | O20 | 123.3° | 122.9° |
| C18 | S17 | O19 | N11 | 116.0° | 114.1° |
| C18 | S17 | O20 | N11 | 116.4° | 114.1° |
| C18 | S17 | N11 | C10 | 79.9° | 90.0° |
| C18 | S17 | N11 | C38 | 95.0° | 90.0° |
| S17 | C18 | C28 | H281 | 0.5° | 0.0° |
| S17 | C18 | C32 | H321 | 0.5° | 0.3° |
| C53 | C52 | H521 | H522 | 119.5° | 120.0° |
| C52 | C53 | H533 | H532 | 120.0° | 120.0° |
| C52 | C53 | H533 | H531 | 120.0° | 119.9° |
| C52 | C53 | H532 | H531 | 120.0° | 119.9° |
| O19 | S17 | O20 | N11 | 121.1° | 123.0° |
| O19 | S17 | N11 | C10 | 42.2° | 23.6° |
| O19 | S17 | N11 | C38 | 142.9° | 156.5° |
| N12 | C07 | C08 | C06 | 179.3° | 180.0° |
| N12 | C07 | C08 | C09 | 179.5° | 179.8° |
| N12 | C07 | C06 | C05 | 0.5° | 0.0° |
| N12 | C07 | C06 | C01 | 179.5° | 180.0° |
| C07 | N12 | C42 | C43 | 92.5° | 85.7° |
| N12 | C07 | C08 | H081 | 0.5° | 0.0° |
| C07 | N12 | C42 | H422 | 27.8° | 154.4° |
| C07 | N12 | C42 | H421 | 147.2° | 34.4° |
| C42 | N12 | C07 | C08 | 97.3° | 86.4° |
| C42 | N12 | C07 | C06 | 83.4° | 93.6° |
| N12 | C42 | C43 | O45 | 4.9° | 5.8° |
| N12 | C42 | C43 | H422 | 120.3° | 119.9° |
| N12 | C42 | C43 | H421 | 120.3° | 120.0° |
| N12 | C42 | C43 | N44 | 175.1° | 174.2° |
| N12 | C42 | H422 | H421 | 119.1° | 120.0° |
| O20 | S17 | N11 | C10 | 157.0° | 156.5° |
| O20 | S17 | N11 | C38 | 28.2° | 23.6° |
| S17 | N11 | C10 | C09 | 95.2° | 93.2° |
| S17 | N11 | C10 | C01 | 80.5° | 86.5° |
| S17 | N11 | C10 | C38 | 174.3° | 180.0° |
| S17 | N11 | C38 | C39 | 139.5° | 94.2° |
| S17 | N11 | C38 | H382 | 99.8° | 145.8° |
| S17 | N11 | C38 | H381 | 18.8° | 25.8° |
| C07 | C08 | C09 | H081 | 180.0° | 179.8° |
| C07 | C08 | C09 | C10 | 1.0° | 0.5° |
| C08 | C07 | C06 | C05 | 179.8° | 180.0° |
| C08 | C07 | C06 | C01 | 0.2° | 0.0° |
| C07 | C08 | C09 | H091 | 179.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.2° | 0.2° |
| C08 | C09 | C10 | H091 | 180.0° | 179.6° |
| C08 | C09 | C10 | C01 | 2.2° | 0.5° |
| C08 | C09 | C10 | N11 | 178.1° | 179.8° |
| C07 | C06 | C05 | C01 | 180.0° | 180.0° |
| C07 | C06 | C01 | C10 | 1.0° | 0.0° |
| C07 | C06 | C05 | C04 | 179.9° | 180.0° |
| C07 | C06 | C01 | C02 | 180.0° | 180.0° |
| C07 | C06 | C05 | H051 | 0.0° | 0.0° |
| C06 | C07 | C08 | H081 | 179.8° | 180.0° |
| O45 | C43 | C42 | N44 | 180.0° | 180.0° |
| O45 | C43 | C42 | H422 | 115.4° | 114.1° |
| O45 | C43 | C42 | H421 | 125.2° | 125.8° |
| O45 | C43 | N44 | H442 | 0.0° | 179.9° |
| O45 | C43 | N44 | H441 | 180.0° | 0.0° |
| C09 | C10 | C01 | C06 | 2.2° | 0.3° |
| C09 | C10 | C01 | N11 | 175.7° | 179.7° |
| C09 | C10 | C01 | C02 | 178.7° | 179.8° |
| C09 | C10 | N11 | C38 | 79.0° | 86.8° |
| C10 | C09 | C08 | H081 | 179.0° | 179.7° |
| C05 | C06 | C01 | C10 | 179.0° | 180.0° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C05 | C06 | C01 | C02 | 0.1° | 0.0° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | H041 | 179.9° | 180.0° |
| C06 | C01 | C10 | C02 | 179.0° | 179.9° |
| C06 | C01 | C10 | N11 | 177.9° | 180.0° |
| C01 | C06 | C05 | C04 | 0.1° | 0.0° |
| C06 | C01 | C02 | C03 | 0.0° | 0.1° |
| C06 | C01 | C02 | H021 | 180.0° | 180.0° |
| C01 | C06 | C05 | H051 | 179.9° | 180.0° |
| C43 | C42 | H422 | H421 | 119.1° | 120.0° |
| C42 | C43 | N44 | H442 | 180.0° | 0.0° |
| C42 | C43 | N44 | H441 | 0.0° | 180.0° |
| N44 | C43 | C42 | H422 | 64.6° | 65.9° |
| N44 | C43 | C42 | H421 | 54.8° | 54.1° |
| C43 | N44 | H442 | H441 | 180.0° | 179.9° |
| C01 | C10 | N11 | C38 | 105.2° | 93.5° |
| C10 | C01 | C02 | C03 | 179.1° | 180.0° |
| C10 | C01 | C02 | H021 | 0.9° | 0.0° |
| C01 | C10 | C09 | H091 | 177.7° | 179.9° |
| N11 | C10 | C01 | C02 | 3.1° | 0.1° |
| C10 | N11 | C38 | C39 | 46.4° | 85.8° |
| N11 | C10 | C09 | H091 | 1.9° | 0.2° |
| C10 | N11 | C38 | H382 | 74.3° | 34.2° |
| C10 | N11 | C38 | H381 | 167.1° | 154.2° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C05 | C04 | C03 | H031 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.0° | 0.1° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | H031 | 180.0° | 179.9° |
| N11 | C38 | C39 | H382 | 120.7° | 119.9° |
| N11 | C38 | C39 | H381 | 120.7° | 120.0° |
| N11 | C38 | C39 | O41 | 81.5° | 5.9° |
| N11 | C38 | C39 | N40 | 99.5° | 174.1° |
| N11 | C38 | H382 | H381 | 117.8° | 120.0° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C04 | C03 | C02 | H021 | 179.9° | 179.9° |
| C03 | C04 | C05 | H051 | 180.0° | 180.0° |
| C02 | C03 | C04 | H041 | 180.0° | 180.0° |
| C38 | C39 | O41 | N40 | 178.9° | 179.9° |
| C39 | C38 | H382 | H381 | 117.8° | 120.1° |
| C38 | C39 | N40 | H401 | 178.9° | 0.1° |
| C38 | C39 | N40 | H402 | 1.1° | 179.9° |
| O41 | C39 | C38 | H382 | 39.1° | 125.8° |
| O41 | C39 | C38 | H381 | 157.8° | 114.1° |
| O41 | C39 | N40 | H401 | 0.0° | 179.9° |
| O41 | C39 | N40 | H402 | 180.0° | 0.1° |
| N40 | C39 | C38 | H382 | 139.8° | 54.2° |
| N40 | C39 | C38 | H381 | 21.2° | 65.9° |
| C39 | N40 | H401 | H402 | 180.0° | 179.8° |
| H211 | C21 | C22 | H221 | 0.0° | 0.1° |
| H241 | C24 | C25 | H251 | 0.1° | 0.5° |
| H281 | C28 | C29 | H291 | 0.4° | 0.1° |
| H021 | C02 | C03 | H031 | 0.1° | 0.1° |
| H031 | C03 | C04 | H041 | 0.0° | 0.0° |
| H041 | C04 | C05 | H051 | 0.1° | 0.0° |
| H081 | C08 | C09 | H091 | 1.0° | 0.2° |
| H273 | C27 | H271 | H272 | 120.0° | 120.0° |
| H311 | C31 | C32 | H321 | 0.5° | 0.3° |
| H351 | C35 | C37 | H372 | 160.4° | 180.0° |
| H351 | C35 | C37 | H371 | 80.7° | 60.0° |
| H352 | C35 | C37 | H372 | 80.6° | 60.0° |
| H352 | C35 | C37 | H371 | 38.2° | 180.0° |
| H471 | C47 | C48 | H481 | 0.4° | 61.7° |
| H471 | C47 | C48 | H3 | 116.9° | 58.3° |
| H481 | C48 | C47 | H4 | 117.3° | 58.4° |
| H501 | C50 | C51 | H511 | 0.0° | 178.5° |
| H501 | C50 | C51 | H2 | 117.3° | 58.4° |
| H511 | C51 | C50 | H1 | 116.9° | 58.5° |
| H521 | C52 | C53 | H533 | 59.9° | 59.9° |
| H521 | C52 | C53 | H532 | 179.8° | 180.0° |
| H521 | C52 | C53 | H531 | 60.1° | 60.0° |
| H522 | C52 | C53 | H533 | 59.8° | 180.0° |
| H522 | C52 | C53 | H532 | 60.1° | 60.0° |
| H522 | C52 | C53 | H531 | 179.8° | 60.0° |
| H533 | C53 | H532 | H531 | 120.0° | 120.1° |
| H3 | C48 | C47 | H4 | 0.1° | 178.5° |
| H2 | C51 | C50 | H1 | 0.3° | 61.6° |
