3M7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| C11 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | O12 | sing | 1.40Å | 1.40Å | |
| C10 | N09 | sing | 1.28Å | 1.28Å | Aromatic |
| C13 | O12 | sing | 1.40Å | 1.40Å | |
| C01 | C02 | doub | 1.35Å | 1.35Å | Aromatic |
| C01 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.37Å | 1.37Å | Aromatic |
| C03 | CL1 | sing | 1.69Å | 1.69Å | |
| C03 | C05 | doub | 1.37Å | 1.37Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.35Å | 1.35Å | Aromatic |
| C06 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | N09 | doub | 1.30Å | 1.30Å | Aromatic |
| C08 | O14 | sing | 1.39Å | 1.39Å | |
| O14 | C15 | sing | 1.38Å | 1.38Å | |
| C15 | C16 | sing | 1.47Å | 1.47Å | |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | N22 | sing | 1.31Å | 1.31Å | |
| C17 | C18 | sing | 1.41Å | 1.41Å | |
| C18 | C19 | sing | 1.55Å | 1.55Å | |
| C18 | N22 | sing | 1.45Å | 1.45Å | |
| C19 | O20 | doub | 1.16Å | 1.16Å | |
| C19 | N21 | sing | 1.41Å | 1.41Å | |
| N21 | C43 | sing | 1.40Å | 1.40Å | |
| N22 | C23 | sing | 1.42Å | 1.42Å | |
| C23 | O24 | doub | 1.13Å | 1.13Å | |
| C23 | C25 | sing | 1.50Å | 1.50Å | |
| C25 | N26 | sing | 1.40Å | 1.40Å | |
| C25 | C34 | sing | 1.53Å | 1.53Å | |
| N26 | C27 | sing | 1.39Å | 1.39Å | |
| C27 | O28 | doub | 1.15Å | 1.15Å | |
| C27 | O29 | sing | 1.34Å | 1.34Å | |
| O29 | C30 | sing | 1.40Å | 1.40Å | |
| C30 | C31 | sing | 1.52Å | 1.52Å | |
| C30 | C32 | sing | 1.51Å | 1.51Å | |
| C30 | C33 | sing | 1.51Å | 1.51Å | |
| C34 | C35 | sing | 1.50Å | 1.50Å | |
| C35 | C36 | sing | 1.49Å | 1.49Å | |
| C36 | C37 | sing | 1.51Å | 1.51Å | |
| C37 | C38 | sing | 1.52Å | 1.52Å | |
| C38 | C39 | sing | 1.51Å | 1.51Å | |
| C39 | C40 | doub | 1.34Å | 1.34Å | |
| C40 | C41 | sing | 1.50Å | 1.50Å | |
| C41 | C42 | sing | 1.59Å | 1.59Å | |
| C41 | C43 | sing | 1.62Å | 1.62Å | |
| C42 | C43 | sing | 1.57Å | 1.57Å | |
| C44 | O45 | doub | 1.13Å | 1.13Å | |
| C44 | N46 | sing | 1.36Å | 1.36Å | |
| N46 | S47 | sing | 1.54Å | 1.54Å | |
| S47 | O48 | doub | 1.30Å | 1.30Å | |
| S47 | O49 | doub | 1.28Å | 1.28Å | |
| S47 | C50 | sing | 1.77Å | 1.77Å | |
| C50 | C51 | sing | 1.51Å | 1.51Å | |
| C50 | C52 | sing | 1.50Å | 1.50Å | |
| C51 | C52 | sing | 1.47Å | 1.47Å | |
| C43 | C44 | sing | 1.75Å | 1.75Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C13 | H133 | sing | 1.10Å | 1.10Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å | |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C17 | H172 | sing | 1.10Å | 1.10Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| N21 | H211 | sing | 1.00Å | 1.00Å | |
| C25 | H251 | sing | 1.10Å | 1.10Å | |
| N26 | H261 | sing | 1.00Å | 1.00Å | |
| C31 | H311 | sing | 1.10Å | 1.10Å | |
| C31 | H312 | sing | 1.10Å | 1.10Å | |
| C31 | H313 | sing | 1.10Å | 1.10Å | |
| C32 | H321 | sing | 1.10Å | 1.10Å | |
| C32 | H322 | sing | 1.10Å | 1.10Å | |
| C32 | H323 | sing | 1.10Å | 1.10Å | |
| C33 | H331 | sing | 1.10Å | 1.10Å | |
| C33 | H332 | sing | 1.10Å | 1.10Å | |
| C33 | H333 | sing | 1.10Å | 1.10Å | |
| C34 | H341 | sing | 1.10Å | 1.10Å | |
| C34 | H342 | sing | 1.10Å | 1.10Å | |
| C35 | H351 | sing | 1.10Å | 1.10Å | |
| C35 | H352 | sing | 1.10Å | 1.10Å | |
| C36 | H361 | sing | 1.10Å | 1.10Å | |
| C36 | H362 | sing | 1.10Å | 1.10Å | |
| C37 | H371 | sing | 1.10Å | 1.10Å | |
| C37 | H372 | sing | 1.10Å | 1.10Å | |
| C38 | H381 | sing | 1.10Å | 1.10Å | |
| C38 | H382 | sing | 1.10Å | 1.10Å | |
| C39 | H391 | sing | 1.08Å | 1.08Å | |
| C40 | H401 | sing | 1.08Å | 1.08Å | |
| C41 | H411 | sing | 1.10Å | 1.10Å | |
| C42 | H421 | sing | 1.10Å | 1.10Å | |
| C42 | H422 | sing | 1.10Å | 1.10Å | |
| N46 | H461 | sing | 1.00Å | 1.00Å | |
| C50 | H501 | sing | 1.10Å | 1.10Å | |
| C51 | H511 | sing | 1.10Å | 1.10Å | |
| C51 | H512 | sing | 1.10Å | 1.10Å | |
| C52 | H521 | sing | 1.10Å | 1.10Å | |
| C52 | H522 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C07 | 118.2° | 118.2° |
| C10 | C11 | O12 | 121.2° | 121.2° |
| C11 | C10 | N09 | 124.1° | 124.1° |
| C11 | C10 | H101 | 118.0° | 118.0° |
| C07 | C11 | O12 | 120.6° | 120.6° |
| C11 | C07 | C01 | 121.5° | 121.5° |
| C11 | C07 | C06 | 117.1° | 117.1° |
| C11 | O12 | C13 | 120.2° | 120.2° |
| C10 | N09 | C08 | 119.9° | 119.9° |
| N09 | C10 | H101 | 118.0° | 118.0° |
| O12 | C13 | H131 | 109.5° | 109.5° |
| O12 | C13 | H132 | 109.4° | 109.5° |
| O12 | C13 | H133 | 109.5° | 109.5° |
| C02 | C01 | C07 | 118.8° | 118.8° |
| C01 | C02 | C03 | 121.3° | 121.3° |
| C02 | C01 | H011 | 120.6° | 120.6° |
| C01 | C02 | H021 | 119.3° | 119.3° |
| C01 | C07 | C06 | 121.4° | 121.4° |
| C07 | C01 | H011 | 120.6° | 120.6° |
| C02 | C03 | CL1 | 117.4° | 117.4° |
| C02 | C03 | C05 | 119.6° | 119.6° |
| C03 | C02 | H021 | 119.4° | 119.4° |
| CL1 | C03 | C05 | 122.9° | 122.9° |
| C03 | C05 | C06 | 119.7° | 119.7° |
| C03 | C05 | H051 | 120.1° | 120.1° |
| C05 | C06 | C07 | 119.1° | 119.1° |
| C05 | C06 | C08 | 120.3° | 120.3° |
| C06 | C05 | H051 | 120.1° | 120.1° |
| C07 | C06 | C08 | 120.6° | 120.6° |
| C06 | C08 | N09 | 120.2° | 120.2° |
| C06 | C08 | O14 | 119.0° | 119.0° |
| N09 | C08 | O14 | 120.8° | 120.8° |
| C08 | O14 | C15 | 118.4° | 118.4° |
| O14 | C15 | C16 | 110.5° | 110.5° |
| O14 | C15 | C17 | 113.5° | 113.5° |
| O14 | C15 | H151 | 112.6° | 112.6° |
| C16 | C15 | C17 | 97.4° | 97.4° |
| C15 | C16 | N22 | 102.4° | 102.4° |
| C16 | C15 | H151 | 111.3° | 111.3° |
| C15 | C16 | H161 | 111.2° | 111.2° |
| C15 | C16 | H162 | 111.2° | 111.2° |
| C15 | C17 | C18 | 104.4° | 104.4° |
| C17 | C15 | H151 | 110.6° | 110.6° |
| C15 | C17 | H171 | 110.7° | 110.7° |
| C15 | C17 | H172 | 110.7° | 110.7° |
| C16 | N22 | C18 | 114.9° | 114.9° |
| C16 | N22 | C23 | 123.3° | 123.3° |
| N22 | C16 | H161 | 111.2° | 111.2° |
| N22 | C16 | H162 | 111.2° | 111.2° |
| C17 | C18 | C19 | 119.9° | 119.9° |
| C17 | C18 | N22 | 99.5° | 99.5° |
| C18 | C17 | H171 | 110.7° | 110.7° |
| C18 | C17 | H172 | 110.7° | 110.7° |
| C17 | C18 | H181 | 110.5° | 110.5° |
| C19 | C18 | N22 | 107.8° | 107.8° |
| C18 | C19 | O20 | 123.5° | 123.5° |
| C18 | C19 | N21 | 118.1° | 118.1° |
| C19 | C18 | H181 | 108.5° | 108.5° |
| C18 | N22 | C23 | 121.7° | 121.7° |
| N22 | C18 | H181 | 109.9° | 109.9° |
| O20 | C19 | N21 | 118.3° | 118.3° |
| C19 | N21 | C43 | 125.9° | 125.9° |
| C19 | N21 | H211 | 117.1° | 117.1° |
| N21 | C43 | C41 | 109.5° | 109.5° |
| N21 | C43 | C42 | 106.6° | 106.6° |
| N21 | C43 | C44 | 111.7° | 111.7° |
| C43 | N21 | H211 | 117.1° | 117.1° |
| N22 | C23 | O24 | 120.2° | 120.2° |
| N22 | C23 | C25 | 121.6° | 121.6° |
| O24 | C23 | C25 | 118.2° | 118.2° |
| C23 | C25 | N26 | 111.2° | 111.2° |
| C23 | C25 | C34 | 120.3° | 120.3° |
| C23 | C25 | H251 | 102.9° | 102.9° |
| N26 | C25 | C34 | 113.4° | 113.4° |
| C25 | N26 | C27 | 121.8° | 121.8° |
| N26 | C25 | H251 | 103.8° | 103.8° |
| C25 | N26 | H261 | 119.1° | 119.1° |
| C25 | C34 | C35 | 119.0° | 119.0° |
| C34 | C25 | H251 | 102.7° | 102.7° |
| C25 | C34 | H341 | 107.0° | 107.0° |
| C25 | C34 | H342 | 107.0° | 107.0° |
| N26 | C27 | O28 | 117.5° | 117.5° |
| N26 | C27 | O29 | 110.3° | 110.3° |
| C27 | N26 | H261 | 119.1° | 119.1° |
| O28 | C27 | O29 | 118.5° | 118.5° |
| C27 | O29 | C30 | 123.8° | 123.8° |
| O29 | C30 | C31 | 114.0° | 114.0° |
| O29 | C30 | C32 | 101.6° | 101.6° |
| O29 | C30 | C33 | 113.5° | 113.5° |
| C31 | C30 | C32 | 105.9° | 105.9° |
| C31 | C30 | C33 | 110.2° | 110.2° |
| C30 | C31 | H311 | 109.5° | 109.5° |
| C30 | C31 | H312 | 109.4° | 109.5° |
| C30 | C31 | H313 | 109.5° | 109.5° |
| C32 | C30 | C33 | 111.0° | 111.0° |
| C30 | C32 | H321 | 109.5° | 109.5° |
| C30 | C32 | H322 | 109.5° | 109.5° |
| C30 | C32 | H323 | 109.5° | 109.5° |
| C30 | C33 | H331 | 109.5° | 109.5° |
| C30 | C33 | H332 | 109.4° | 109.4° |
| C30 | C33 | H333 | 109.5° | 109.5° |
| C34 | C35 | C36 | 119.0° | 119.0° |
| C35 | C34 | H341 | 107.1° | 107.1° |
| C35 | C34 | H342 | 107.1° | 107.1° |
| C34 | C35 | H351 | 107.0° | 107.0° |
| C34 | C35 | H352 | 107.0° | 107.0° |
| C35 | C36 | C37 | 112.8° | 112.8° |
| C36 | C35 | H351 | 107.0° | 107.0° |
| C36 | C35 | H352 | 107.0° | 107.0° |
| C35 | C36 | H361 | 108.7° | 108.7° |
| C35 | C36 | H362 | 108.6° | 108.6° |
| C36 | C37 | C38 | 119.5° | 119.5° |
| C37 | C36 | H361 | 108.6° | 108.6° |
| C37 | C36 | H362 | 108.6° | 108.6° |
| C36 | C37 | H371 | 106.9° | 106.9° |
| C36 | C37 | H372 | 106.9° | 106.9° |
| C37 | C38 | C39 | 113.7° | 113.7° |
| C38 | C37 | H371 | 106.9° | 106.9° |
| C38 | C37 | H372 | 106.9° | 106.9° |
| C37 | C38 | H381 | 108.4° | 108.4° |
| C37 | C38 | H382 | 108.4° | 108.4° |
| C38 | C39 | C40 | 123.9° | 123.9° |
| C39 | C38 | H381 | 108.4° | 108.4° |
| C39 | C38 | H382 | 108.4° | 108.4° |
| C38 | C39 | H391 | 118.0° | 118.0° |
| C39 | C40 | C41 | 121.5° | 121.5° |
| C40 | C39 | H391 | 118.1° | 118.1° |
| C39 | C40 | H401 | 119.2° | 119.2° |
| C40 | C41 | C42 | 114.8° | 114.8° |
| C40 | C41 | C43 | 96.7° | 96.7° |
| C41 | C40 | H401 | 119.2° | 119.2° |
| C40 | C41 | H411 | 123.2° | 123.2° |
| C42 | C41 | C43 | 58.6° | 58.6° |
| C41 | C42 | C43 | 61.8° | 61.8° |
| C42 | C41 | H411 | 121.0° | 121.0° |
| C41 | C42 | H421 | 119.7° | 119.7° |
| C41 | C42 | H422 | 119.7° | 119.7° |
| C41 | C43 | C42 | 59.6° | 59.6° |
| C41 | C43 | C44 | 133.0° | 133.0° |
| C43 | C41 | H411 | 120.2° | 120.2° |
| C42 | C43 | C44 | 125.3° | 125.3° |
| C43 | C42 | H421 | 119.7° | 119.7° |
| C43 | C42 | H422 | 119.7° | 119.7° |
| O45 | C44 | N46 | 119.6° | 119.6° |
| O45 | C44 | C43 | 111.7° | 111.7° |
| C44 | N46 | S47 | 123.4° | 123.4° |
| N46 | C44 | C43 | 128.7° | 128.7° |
| C44 | N46 | H461 | 118.3° | 118.3° |
| N46 | S47 | O48 | 115.4° | 115.4° |
| N46 | S47 | O49 | 102.0° | 102.0° |
| N46 | S47 | C50 | 110.2° | 110.2° |
| S47 | N46 | H461 | 118.3° | 118.3° |
| O48 | S47 | O49 | 99.3° | 99.3° |
| O48 | S47 | C50 | 116.0° | 116.0° |
| O49 | S47 | C50 | 112.6° | 112.6° |
| S47 | C50 | C51 | 107.0° | 107.0° |
| S47 | C50 | C52 | 113.2° | 113.2° |
| S47 | C50 | H501 | 117.6° | 117.6° |
| C51 | C50 | C52 | 58.6° | 58.6° |
| C50 | C51 | C52 | 60.3° | 60.3° |
| C51 | C50 | H501 | 123.1° | 123.1° |
| C50 | C51 | H511 | 120.0° | 120.0° |
| C50 | C51 | H512 | 120.0° | 119.9° |
| C50 | C52 | C51 | 61.1° | 61.1° |
| C52 | C50 | H501 | 123.4° | 123.4° |
| C50 | C52 | H521 | 119.8° | 119.8° |
| C50 | C52 | H522 | 119.8° | 119.8° |
| C52 | C51 | H511 | 120.0° | 120.0° |
| C52 | C51 | H512 | 120.0° | 119.9° |
| C51 | C52 | H521 | 119.8° | 119.8° |
| C51 | C52 | H522 | 119.8° | 119.8° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H131 | C13 | H133 | 109.4° | 109.4° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H311 | C31 | H313 | 109.5° | 109.5° |
| H312 | C31 | H313 | 109.5° | 109.4° |
| H321 | C32 | H322 | 109.5° | 109.4° |
| H321 | C32 | H323 | 109.5° | 109.5° |
| H322 | C32 | H323 | 109.5° | 109.5° |
| H331 | C33 | H332 | 109.5° | 109.5° |
| H331 | C33 | H333 | 109.4° | 109.4° |
| H332 | C33 | H333 | 109.5° | 109.5° |
| H341 | C34 | H342 | 109.4° | 109.4° |
| H351 | C35 | H352 | 109.5° | 109.5° |
| H361 | C36 | H362 | 109.5° | 109.5° |
| H371 | C37 | H372 | 109.5° | 109.5° |
| H381 | C38 | H382 | 109.5° | 109.5° |
| H421 | C42 | H422 | 109.4° | 109.4° |
| H511 | C51 | H512 | 109.4° | 109.5° |
| H521 | C52 | H522 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C07 | O12 | 179.1° | 179.1° |
| C11 | C10 | N09 | H101 | 180.0° | 180.0° |
| C10 | C11 | O12 | C13 | 23.8° | 23.8° |
| C10 | C11 | C07 | C01 | 179.4° | 179.4° |
| C10 | C11 | C07 | C06 | 1.1° | 1.1° |
| C11 | C10 | N09 | C08 | 0.7° | 0.7° |
| C07 | C11 | C10 | N09 | 1.2° | 1.2° |
| C07 | C11 | O12 | C13 | 157.1° | 157.1° |
| C11 | C07 | C01 | C02 | 180.0° | 180.0° |
| C11 | C07 | C01 | C06 | 178.2° | 178.2° |
| C11 | C07 | C06 | C05 | 179.0° | 179.0° |
| C11 | C07 | C06 | C08 | 0.5° | 0.5° |
| C07 | C11 | C10 | H101 | 178.8° | 178.8° |
| C11 | C07 | C01 | H011 | 0.0° | 0.0° |
| O12 | C11 | C10 | N09 | 179.7° | 179.7° |
| O12 | C11 | C07 | C01 | 1.5° | 1.5° |
| O12 | C11 | C07 | C06 | 179.8° | 179.8° |
| O12 | C11 | C10 | H101 | 0.3° | 0.3° |
| C11 | O12 | C13 | H131 | 180.0° | 180.0° |
| C11 | O12 | C13 | H132 | 60.0° | 60.0° |
| C11 | O12 | C13 | H133 | 60.0° | 60.0° |
| C10 | N09 | C08 | C06 | 0.1° | 0.1° |
| C10 | N09 | C08 | O14 | 179.6° | 179.6° |
| O12 | C13 | H131 | H132 | 120.0° | 120.0° |
| O12 | C13 | H131 | H133 | 120.0° | 120.0° |
| O12 | C13 | H132 | H133 | 120.0° | 120.0° |
| C02 | C01 | C07 | H011 | 180.0° | 180.0° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | CL1 | 179.1° | 179.1° |
| C01 | C02 | C03 | C05 | 0.0° | 0.0° |
| C02 | C01 | C07 | C06 | 1.8° | 1.8° |
| C07 | C01 | C02 | C03 | 1.4° | 1.4° |
| C01 | C07 | C06 | C05 | 0.7° | 0.7° |
| C01 | C07 | C06 | C08 | 178.9° | 178.9° |
| C07 | C01 | C02 | H021 | 178.6° | 178.6° |
| C02 | C03 | CL1 | C05 | 179.1° | 179.1° |
| C02 | C03 | C05 | C06 | 1.1° | 1.1° |
| C03 | C02 | C01 | H011 | 178.6° | 178.6° |
| C02 | C03 | C05 | H051 | 178.9° | 178.9° |
| CL1 | C03 | C05 | C06 | 179.9° | 179.9° |
| CL1 | C03 | C02 | H021 | 0.9° | 0.9° |
| CL1 | C03 | C05 | H051 | 0.1° | 0.1° |
| C03 | C05 | C06 | H051 | 180.0° | 180.0° |
| C03 | C05 | C06 | C07 | 0.8° | 0.8° |
| C03 | C05 | C06 | C08 | 179.7° | 179.7° |
| C05 | C03 | C02 | H021 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 179.6° | 179.6° |
| C05 | C06 | C08 | N09 | 179.5° | 179.5° |
| C05 | C06 | C08 | O14 | 0.8° | 0.8° |
| C07 | C06 | C08 | N09 | 0.0° | 0.0° |
| C07 | C06 | C08 | O14 | 179.6° | 179.6° |
| C06 | C07 | C01 | H011 | 178.2° | 178.2° |
| C07 | C06 | C05 | H051 | 179.2° | 179.2° |
| C06 | C08 | N09 | O14 | 179.6° | 179.6° |
| C06 | C08 | O14 | C15 | 174.8° | 174.8° |
| C08 | C06 | C05 | H051 | 0.3° | 0.3° |
| N09 | C08 | O14 | C15 | 5.5° | 5.5° |
| C08 | N09 | C10 | H101 | 179.3° | 179.3° |
| C08 | O14 | C15 | C16 | 167.6° | 167.6° |
| C08 | O14 | C15 | C17 | 84.2° | 84.2° |
| C08 | O14 | C15 | H151 | 42.4° | 42.4° |
| O14 | C15 | C16 | C17 | 118.6° | 118.6° |
| O14 | C15 | C16 | H151 | 125.9° | 125.9° |
| O14 | C15 | C17 | H151 | 127.7° | 127.7° |
| O14 | C15 | C16 | N22 | 78.1° | 78.1° |
| O14 | C15 | C17 | C18 | 71.2° | 71.2° |
| O14 | C15 | C16 | H161 | 163.0° | 163.0° |
| O14 | C15 | C16 | H162 | 40.7° | 40.7° |
| O14 | C15 | C17 | H171 | 48.0° | 48.0° |
| O14 | C15 | C17 | H172 | 169.6° | 169.6° |
| C16 | C15 | C17 | H151 | 116.0° | 116.0° |
| C15 | C16 | N22 | H161 | 118.9° | 118.9° |
| C15 | C16 | N22 | H162 | 118.8° | 118.8° |
| C16 | C15 | C17 | C18 | 45.0° | 45.0° |
| C15 | C16 | N22 | C18 | 24.6° | 24.6° |
| C15 | C16 | N22 | C23 | 158.3° | 158.3° |
| C15 | C16 | H161 | H162 | 123.3° | 123.3° |
| C16 | C15 | C17 | H171 | 164.2° | 164.2° |
| C16 | C15 | C17 | H172 | 74.2° | 74.2° |
| C17 | C15 | C16 | N22 | 40.4° | 40.4° |
| C15 | C17 | C18 | H171 | 119.2° | 119.2° |
| C15 | C17 | C18 | H172 | 119.2° | 119.2° |
| C15 | C17 | C18 | C19 | 147.8° | 147.8° |
| C15 | C17 | C18 | N22 | 30.8° | 30.8° |
| C17 | C15 | C16 | H161 | 78.4° | 78.4° |
| C17 | C15 | C16 | H162 | 159.3° | 159.3° |
| C15 | C17 | H171 | H172 | 122.3° | 122.3° |
| C15 | C17 | C18 | H181 | 84.8° | 84.8° |
| C16 | N22 | C18 | C17 | 4.4° | 4.4° |
| C16 | N22 | C18 | C19 | 130.2° | 130.2° |
| C16 | N22 | C18 | C23 | 177.1° | 177.1° |
| C16 | N22 | C23 | O24 | 179.4° | 179.4° |
| C16 | N22 | C23 | C25 | 0.0° | 0.0° |
| N22 | C16 | C15 | H151 | 155.9° | 155.9° |
| N22 | C16 | H161 | H162 | 123.3° | 123.3° |
| C16 | N22 | C18 | H181 | 111.6° | 111.6° |
| C17 | C18 | C19 | N22 | 112.7° | 112.7° |
| C17 | C18 | C19 | H181 | 128.3° | 128.3° |
| C17 | C18 | N22 | H181 | 116.0° | 116.0° |
| C17 | C18 | C19 | O20 | 55.4° | 55.4° |
| C17 | C18 | C19 | N21 | 124.3° | 124.3° |
| C17 | C18 | N22 | C23 | 172.7° | 172.7° |
| C18 | C17 | C15 | H151 | 161.0° | 161.0° |
| C18 | C17 | H171 | H172 | 122.3° | 122.3° |
| C19 | C18 | N22 | H181 | 118.1° | 118.1° |
| C18 | C19 | O20 | N21 | 179.8° | 179.8° |
| C18 | C19 | N21 | C43 | 167.9° | 167.9° |
| C19 | C18 | N22 | C23 | 46.9° | 46.9° |
| C19 | C18 | C17 | H171 | 93.0° | 93.0° |
| C19 | C18 | C17 | H172 | 28.6° | 28.6° |
| C18 | C19 | N21 | H211 | 12.1° | 12.1° |
| N22 | C18 | C19 | O20 | 57.2° | 57.2° |
| N22 | C18 | C19 | N21 | 123.0° | 123.0° |
| C18 | N22 | C23 | O24 | 3.7° | 3.7° |
| C18 | N22 | C23 | C25 | 176.8° | 176.8° |
| C18 | N22 | C16 | H161 | 94.3° | 94.3° |
| C18 | N22 | C16 | H162 | 143.5° | 143.5° |
| N22 | C18 | C17 | H171 | 150.0° | 150.0° |
| N22 | C18 | C17 | H172 | 88.4° | 88.4° |
| O20 | C19 | N21 | C43 | 12.3° | 12.3° |
| O20 | C19 | C18 | H181 | 176.3° | 176.3° |
| O20 | C19 | N21 | H211 | 167.7° | 167.7° |
| C19 | N21 | C43 | H211 | 180.0° | 180.0° |
| C19 | N21 | C43 | C41 | 79.9° | 79.9° |
| C19 | N21 | C43 | C42 | 142.8° | 142.8° |
| C19 | N21 | C43 | C44 | 77.1° | 77.1° |
| N21 | C19 | C18 | H181 | 3.9° | 3.9° |
| N21 | C43 | C41 | C40 | 146.7° | 146.7° |
| N21 | C43 | C42 | C41 | 103.3° | 103.3° |
| N21 | C43 | C41 | C44 | 150.2° | 150.2° |
| N21 | C43 | C42 | C44 | 133.1° | 133.1° |
| N21 | C43 | C44 | O45 | 178.6° | 178.6° |
| N21 | C43 | C44 | N46 | 1.7° | 1.7° |
| N21 | C43 | C41 | H411 | 11.8° | 11.8° |
| N21 | C43 | C42 | H421 | 146.8° | 146.8° |
| N21 | C43 | C42 | H422 | 6.7° | 6.7° |
| N22 | C23 | O24 | C25 | 179.4° | 179.4° |
| N22 | C23 | C25 | N26 | 119.9° | 119.9° |
| N22 | C23 | C25 | C34 | 104.1° | 104.1° |
| C23 | N22 | C16 | H161 | 82.8° | 82.8° |
| C23 | N22 | C16 | H162 | 39.5° | 39.5° |
| C23 | N22 | C18 | H181 | 71.3° | 71.3° |
| N22 | C23 | C25 | H251 | 9.2° | 9.2° |
| O24 | C23 | C25 | N26 | 59.6° | 59.6° |
| O24 | C23 | C25 | C34 | 76.5° | 76.5° |
| O24 | C23 | C25 | H251 | 170.2° | 170.2° |
| C23 | C25 | N26 | C34 | 139.3° | 139.3° |
| C23 | C25 | N26 | H251 | 110.1° | 110.1° |
| C23 | C25 | C34 | H251 | 113.4° | 113.4° |
| C23 | C25 | N26 | C27 | 100.9° | 100.9° |
| C23 | C25 | C34 | C35 | 35.4° | 35.4° |
| C23 | C25 | N26 | H261 | 79.1° | 79.1° |
| C23 | C25 | C34 | H341 | 85.9° | 85.9° |
| C23 | C25 | C34 | H342 | 156.8° | 156.8° |
| N26 | C25 | C34 | H251 | 111.4° | 111.4° |
| C25 | N26 | C27 | H261 | 180.0° | 180.0° |
| C25 | N26 | C27 | O28 | 22.3° | 22.3° |
| C25 | N26 | C27 | O29 | 162.2° | 162.2° |
| N26 | C25 | C34 | C35 | 99.7° | 99.7° |
| N26 | C25 | C34 | H341 | 138.9° | 138.9° |
| N26 | C25 | C34 | H342 | 21.6° | 21.6° |
| C34 | C25 | N26 | C27 | 119.9° | 119.9° |
| C25 | C34 | C35 | H341 | 121.4° | 121.4° |
| C25 | C34 | C35 | H342 | 121.4° | 121.4° |
| C25 | C34 | C35 | C36 | 115.3° | 115.3° |
| C34 | C25 | N26 | H261 | 60.2° | 60.1° |
| C25 | C34 | H341 | H342 | 115.6° | 115.6° |
| C25 | C34 | C35 | H351 | 123.4° | 123.4° |
| C25 | C34 | C35 | H352 | 6.1° | 6.1° |
| N26 | C27 | O28 | O29 | 136.6° | 136.6° |
| N26 | C27 | O29 | C30 | 174.0° | 174.0° |
| C27 | N26 | C25 | H251 | 9.2° | 9.2° |
| O28 | C27 | O29 | C30 | 46.6° | 46.6° |
| O28 | C27 | N26 | H261 | 157.6° | 157.7° |
| C27 | O29 | C30 | C31 | 92.4° | 92.4° |
| C27 | O29 | C30 | C32 | 154.1° | 154.1° |
| C27 | O29 | C30 | C33 | 34.8° | 34.8° |
| O29 | C27 | N26 | H261 | 17.7° | 17.8° |
| O29 | C30 | C31 | C32 | 110.9° | 110.9° |
| O29 | C30 | C31 | C33 | 129.0° | 129.0° |
| O29 | C30 | C32 | C33 | 121.1° | 121.1° |
| O29 | C30 | C31 | H311 | 180.0° | 180.0° |
| O29 | C30 | C31 | H312 | 60.0° | 60.0° |
| O29 | C30 | C31 | H313 | 60.0° | 60.0° |
| O29 | C30 | C32 | H321 | 180.0° | 180.0° |
| O29 | C30 | C32 | H322 | 60.0° | 60.0° |
| O29 | C30 | C32 | H323 | 60.0° | 60.0° |
| O29 | C30 | C33 | H331 | 180.0° | 180.0° |
| O29 | C30 | C33 | H332 | 60.0° | 60.0° |
| O29 | C30 | C33 | H333 | 60.0° | 60.0° |
| C31 | C30 | C32 | C33 | 119.6° | 119.6° |
| C30 | C31 | H311 | H312 | 120.0° | 120.0° |
| C30 | C31 | H311 | H313 | 120.0° | 120.0° |
| C30 | C31 | H312 | H313 | 120.0° | 120.0° |
| C31 | C30 | C32 | H321 | 60.7° | 60.6° |
| C31 | C30 | C32 | H322 | 59.4° | 59.4° |
| C31 | C30 | C32 | H323 | 179.3° | 179.3° |
| C31 | C30 | C33 | H331 | 50.8° | 50.8° |
| C31 | C30 | C33 | H332 | 170.8° | 170.8° |
| C31 | C30 | C33 | H333 | 69.2° | 69.2° |
| C32 | C30 | C31 | H311 | 69.1° | 69.1° |
| C32 | C30 | C31 | H312 | 170.9° | 170.8° |
| C32 | C30 | C31 | H313 | 50.9° | 50.9° |
| C30 | C32 | H321 | H322 | 120.0° | 120.0° |
| C30 | C32 | H321 | H323 | 120.0° | 120.0° |
| C30 | C32 | H322 | H323 | 120.0° | 120.0° |
| C32 | C30 | C33 | H331 | 66.2° | 66.2° |
| C32 | C30 | C33 | H332 | 53.8° | 53.8° |
| C32 | C30 | C33 | H333 | 173.8° | 173.8° |
| C33 | C30 | C31 | H311 | 51.1° | 51.1° |
| C33 | C30 | C31 | H312 | 69.0° | 69.0° |
| C33 | C30 | C31 | H313 | 171.1° | 171.1° |
| C33 | C30 | C32 | H321 | 58.9° | 59.0° |
| C33 | C30 | C32 | H322 | 179.0° | 179.0° |
| C33 | C30 | C32 | H323 | 61.1° | 61.1° |
| C30 | C33 | H331 | H332 | 120.0° | 120.0° |
| C30 | C33 | H331 | H333 | 120.0° | 120.0° |
| C30 | C33 | H332 | H333 | 120.0° | 120.0° |
| C34 | C35 | C36 | H351 | 121.4° | 121.4° |
| C34 | C35 | C36 | H352 | 121.4° | 121.4° |
| C34 | C35 | C36 | C37 | 160.7° | 160.7° |
| C35 | C34 | C25 | H251 | 148.9° | 148.9° |
| C35 | C34 | H341 | H342 | 115.7° | 115.7° |
| C34 | C35 | H351 | H352 | 115.7° | 115.7° |
| C34 | C35 | C36 | H361 | 40.2° | 40.2° |
| C34 | C35 | C36 | H362 | 78.8° | 78.8° |
| C35 | C36 | C37 | H361 | 120.5° | 120.5° |
| C35 | C36 | C37 | H362 | 120.5° | 120.5° |
| C35 | C36 | C37 | C38 | 10.5° | 10.5° |
| C36 | C35 | C34 | H341 | 6.1° | 6.1° |
| C36 | C35 | C34 | H342 | 123.3° | 123.3° |
| C36 | C35 | H351 | H352 | 115.6° | 115.6° |
| C35 | C36 | H361 | H362 | 118.5° | 118.5° |
| C35 | C36 | C37 | H371 | 131.9° | 131.9° |
| C35 | C36 | C37 | H372 | 110.9° | 110.9° |
| C36 | C37 | C38 | H371 | 121.4° | 121.4° |
| C36 | C37 | C38 | H372 | 121.4° | 121.4° |
| C36 | C37 | C38 | C39 | 146.0° | 146.0° |
| C37 | C36 | C35 | H351 | 77.9° | 77.9° |
| C37 | C36 | C35 | H352 | 39.4° | 39.4° |
| C37 | C36 | H361 | H362 | 118.5° | 118.5° |
| C36 | C37 | H371 | H372 | 115.5° | 115.5° |
| C36 | C37 | C38 | H381 | 93.3° | 93.3° |
| C36 | C37 | C38 | H382 | 25.4° | 25.4° |
| C37 | C38 | C39 | H381 | 120.6° | 120.6° |
| C37 | C38 | C39 | H382 | 120.6° | 120.6° |
| C37 | C38 | C39 | C40 | 128.6° | 128.6° |
| C38 | C37 | C36 | H361 | 110.0° | 110.0° |
| C38 | C37 | C36 | H362 | 131.0° | 131.0° |
| C38 | C37 | H371 | H372 | 115.5° | 115.5° |
| C37 | C38 | H381 | H382 | 118.0° | 118.0° |
| C37 | C38 | C39 | H391 | 51.4° | 51.4° |
| C38 | C39 | C40 | H391 | 180.0° | 180.0° |
| C38 | C39 | C40 | C41 | 11.3° | 11.3° |
| C39 | C38 | C37 | H371 | 24.6° | 24.6° |
| C39 | C38 | C37 | H372 | 92.5° | 92.5° |
| C39 | C38 | H381 | H382 | 118.1° | 118.1° |
| C38 | C39 | C40 | H401 | 168.8° | 168.8° |
| C39 | C40 | C41 | H401 | 180.0° | 180.0° |
| C39 | C40 | C41 | C42 | 178.2° | 178.2° |
| C39 | C40 | C41 | C43 | 119.8° | 119.8° |
| C40 | C39 | C38 | H381 | 110.8° | 110.8° |
| C40 | C39 | C38 | H382 | 8.0° | 8.0° |
| C39 | C40 | C41 | H411 | 13.2° | 13.2° |
| C40 | C41 | C42 | C43 | 82.4° | 82.4° |
| C40 | C41 | C42 | H411 | 168.9° | 168.9° |
| C40 | C41 | C43 | H411 | 134.9° | 134.9° |
| C40 | C41 | C43 | C44 | 3.5° | 3.5° |
| C41 | C40 | C39 | H391 | 168.7° | 168.7° |
| C40 | C41 | C42 | H421 | 27.6° | 27.6° |
| C40 | C41 | C42 | H422 | 167.6° | 167.6° |
| C42 | C41 | C43 | H411 | 110.0° | 110.0° |
| C41 | C42 | C43 | H421 | 109.9° | 109.9° |
| C41 | C42 | C43 | H422 | 110.0° | 110.0° |
| C42 | C41 | C43 | C44 | 111.6° | 111.6° |
| C42 | C41 | C40 | H401 | 1.8° | 1.8° |
| C41 | C42 | H421 | H422 | 143.7° | 143.7° |
| C41 | C43 | C44 | O45 | 31.7° | 31.7° |
| C41 | C43 | C44 | N46 | 151.4° | 151.4° |
| C41 | C43 | N21 | H211 | 100.2° | 100.2° |
| C43 | C41 | C40 | H401 | 60.2° | 60.2° |
| C42 | C43 | C44 | O45 | 47.5° | 47.5° |
| C42 | C43 | C44 | N46 | 129.4° | 129.4° |
| C42 | C43 | N21 | H211 | 37.2° | 37.2° |
| C43 | C42 | H421 | H422 | 143.7° | 143.7° |
| O45 | C44 | N46 | C43 | 176.7° | 176.7° |
| O45 | C44 | N46 | S47 | 3.2° | 3.2° |
| O45 | C44 | N46 | H461 | 176.8° | 176.7° |
| C44 | N46 | S47 | H461 | 180.0° | 180.0° |
| C44 | N46 | S47 | O48 | 63.2° | 63.2° |
| C44 | N46 | S47 | O49 | 43.3° | 43.3° |
| C44 | N46 | S47 | C50 | 163.1° | 163.1° |
| N46 | S47 | O48 | O49 | 108.1° | 108.1° |
| N46 | S47 | O48 | C50 | 131.0° | 131.0° |
| N46 | S47 | O49 | C50 | 118.0° | 118.0° |
| N46 | S47 | C50 | C51 | 88.9° | 88.9° |
| N46 | S47 | C50 | C52 | 151.4° | 151.4° |
| S47 | N46 | C44 | C43 | 180.0° | 180.0° |
| N46 | S47 | C50 | H501 | 54.6° | 54.6° |
| O48 | S47 | O49 | C50 | 123.3° | 123.3° |
| O48 | S47 | C50 | C51 | 44.6° | 44.6° |
| O48 | S47 | C50 | C52 | 17.9° | 17.9° |
| O48 | S47 | N46 | H461 | 116.8° | 116.8° |
| O48 | S47 | C50 | H501 | 171.9° | 171.9° |
| O49 | S47 | C50 | C51 | 158.0° | 158.0° |
| O49 | S47 | C50 | C52 | 95.5° | 95.5° |
| O49 | S47 | N46 | H461 | 136.6° | 136.7° |
| O49 | S47 | C50 | H501 | 58.5° | 58.5° |
| S47 | C50 | C51 | C52 | 107.2° | 107.2° |
| S47 | C50 | C51 | H501 | 141.0° | 141.0° |
| S47 | C50 | C52 | H501 | 152.3° | 152.3° |
| C50 | S47 | N46 | H461 | 16.9° | 17.0° |
| S47 | C50 | C51 | H511 | 2.4° | 2.4° |
| S47 | C50 | C51 | H512 | 143.2° | 143.3° |
| S47 | C50 | C52 | H521 | 153.8° | 153.8° |
| S47 | C50 | C52 | H522 | 13.3° | 13.3° |
| C51 | C50 | C52 | H501 | 111.3° | 111.3° |
| C50 | C51 | C52 | H511 | 109.5° | 109.5° |
| C50 | C51 | C52 | H512 | 109.5° | 109.5° |
| C50 | C51 | H511 | H512 | 144.5° | 144.5° |
| C51 | C50 | C52 | H521 | 109.8° | 109.8° |
| C51 | C50 | C52 | H522 | 109.8° | 109.7° |
| C50 | C52 | H521 | H522 | 144.1° | 144.2° |
| C52 | C51 | H511 | H512 | 144.6° | 144.6° |
| C51 | C52 | H521 | H522 | 144.1° | 144.1° |
| C44 | C43 | N21 | H211 | 102.9° | 102.9° |
| C44 | C43 | C41 | H411 | 138.4° | 138.4° |
| C44 | C43 | C42 | H421 | 13.7° | 13.7° |
| C44 | C43 | C42 | H422 | 126.4° | 126.4° |
| C43 | C44 | N46 | H461 | 0.1° | 0.0° |
| H131 | C13 | H132 | H133 | 120.0° | 119.9° |
| H011 | C01 | C02 | H021 | 1.4° | 1.4° |
| H151 | C15 | C16 | H161 | 37.1° | 37.1° |
| H151 | C15 | C16 | H162 | 85.2° | 85.2° |
| H151 | C15 | C17 | H171 | 79.7° | 79.7° |
| H151 | C15 | C17 | H172 | 41.9° | 41.9° |
| H171 | C17 | C18 | H181 | 34.4° | 34.4° |
| H172 | C17 | C18 | H181 | 156.0° | 156.0° |
| H251 | C25 | N26 | H261 | 170.9° | 170.8° |
| H251 | C25 | C34 | H341 | 27.5° | 27.5° |
| H251 | C25 | C34 | H342 | 89.7° | 89.7° |
| H311 | C31 | H312 | H313 | 120.0° | 120.0° |
| H321 | C32 | H322 | H323 | 120.0° | 120.0° |
| H331 | C33 | H332 | H333 | 120.0° | 120.0° |
| H341 | C34 | C35 | H351 | 115.3° | 115.3° |
| H341 | C34 | C35 | H352 | 127.4° | 127.4° |
| H342 | C34 | C35 | H351 | 2.0° | 2.0° |
| H342 | C34 | C35 | H352 | 115.3° | 115.3° |
| H351 | C35 | C36 | H361 | 161.6° | 161.6° |
| H351 | C35 | C36 | H362 | 42.6° | 42.6° |
| H352 | C35 | C36 | H361 | 81.1° | 81.1° |
| H352 | C35 | C36 | H362 | 159.9° | 159.9° |
| H361 | C36 | C37 | H371 | 11.4° | 11.4° |
| H361 | C36 | C37 | H372 | 128.6° | 128.6° |
| H362 | C36 | C37 | H371 | 107.6° | 107.6° |
| H362 | C36 | C37 | H372 | 9.6° | 9.6° |
| H371 | C37 | C38 | H381 | 145.3° | 145.3° |
| H371 | C37 | C38 | H382 | 96.0° | 96.0° |
| H372 | C37 | C38 | H381 | 28.1° | 28.1° |
| H372 | C37 | C38 | H382 | 146.8° | 146.8° |
| H381 | C38 | C39 | H391 | 69.2° | 69.2° |
| H382 | C38 | C39 | H391 | 172.0° | 172.0° |
| H391 | C39 | C40 | H401 | 11.2° | 11.2° |
| H401 | C40 | C41 | H411 | 166.8° | 166.8° |
| H411 | C41 | C42 | H421 | 141.2° | 141.2° |
| H411 | C41 | C42 | H422 | 1.2° | 1.2° |
| H501 | C50 | C51 | H511 | 138.6° | 138.6° |
| H501 | C50 | C51 | H512 | 2.2° | 2.3° |
| H501 | C50 | C52 | H521 | 1.5° | 1.5° |
| H501 | C50 | C52 | H522 | 138.9° | 139.0° |
| H511 | C51 | C52 | H521 | 140.7° | 140.7° |
| H511 | C51 | C52 | H522 | 0.2° | 0.3° |
| H512 | C51 | C52 | H521 | 0.3° | 0.3° |
| H512 | C51 | C52 | H522 | 140.7° | 140.7° |
