NJ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O42 | C35 | sing | 1.43Å | 1.42Å | |
| O43 | C40 | sing | 1.43Å | 1.37Å | |
| C35 | C40 | sing | 1.53Å | 1.53Å | |
| C40 | C01 | sing | 1.51Å | 1.51Å | |
| C41 | C39 | sing | 1.53Å | 1.54Å | |
| C02 | C01 | doub | 1.38Å | 1.53Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.52Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.52Å | Aromatic |
| O14 | C13 | sing | 1.43Å | 1.37Å | |
| C03 | C04 | doub | 1.38Å | 1.50Å | Aromatic |
| C39 | C37 | sing | 1.53Å | 1.56Å | |
| C06 | C05 | doub | 1.38Å | 1.51Å | Aromatic |
| C11 | N10 | sing | 1.47Å | 1.51Å | |
| C11 | C37 | sing | 1.53Å | 1.58Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | N10 | sing | 1.46Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C04 | C05 | sing | 1.38Å | 1.51Å | Aromatic |
| C04 | S07 | sing | 1.76Å | 1.82Å | |
| N10 | S07 | sing | 1.66Å | 1.76Å | |
| C37 | C38 | sing | 1.53Å | 1.55Å | |
| C38 | C36 | sing | 1.53Å | 1.53Å | |
| S07 | O09 | doub | 1.42Å | 1.47Å | |
| S07 | O08 | doub | 1.42Å | 1.47Å | |
| C15 | C28 | sing | 1.53Å | 1.53Å | |
| C15 | N16 | sing | 1.46Å | 1.44Å | |
| C28 | C29 | sing | 1.51Å | 1.55Å | |
| N16 | C17 | sing | 1.35Å | 1.46Å | |
| C17 | O19 | sing | 1.35Å | 1.42Å | |
| C17 | O18 | doub | 1.22Å | 1.20Å | |
| C29 | C34 | doub | 1.38Å | 1.53Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.52Å | Aromatic |
| O19 | C20 | sing | 1.45Å | 1.50Å | |
| C34 | C33 | sing | 1.38Å | 1.53Å | Aromatic |
| O22 | C21 | sing | 1.44Å | 1.53Å | |
| O22 | C24 | sing | 1.44Å | 1.50Å | |
| C21 | C20 | sing | 1.54Å | 1.22Å | |
| C30 | C31 | doub | 1.38Å | 1.53Å | Aromatic |
| C20 | C23 | sing | 1.54Å | 1.62Å | |
| O27 | C26 | sing | 1.43Å | 1.30Å | |
| O27 | C24 | sing | 1.43Å | 1.64Å | |
| C26 | C25 | sing | 1.55Å | 1.51Å | |
| C33 | C32 | doub | 1.38Å | 1.52Å | Aromatic |
| C24 | C23 | sing | 1.55Å | 1.26Å | |
| C23 | C25 | sing | 1.55Å | 1.59Å | |
| C31 | C32 | sing | 1.38Å | 1.52Å | Aromatic |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H363 | 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 | H392 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C41 | H413 | sing | 1.09Å | 1.10Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å | |
| O42 | H421 | sing | 0.97Å | 0.95Å | |
| O43 | H431 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O42 | C35 | C40 | 110.2° | 109.5° |
| O42 | C35 | H351 | 109.3° | 109.5° |
| O42 | C35 | H352 | 109.3° | 109.4° |
| C35 | O42 | H421 | 109.5° | 114.0° |
| O43 | C40 | C35 | 105.4° | 109.4° |
| O43 | C40 | C01 | 107.6° | 109.5° |
| O43 | C40 | H401 | 114.5° | 109.5° |
| C40 | O43 | H431 | 109.5° | 114.0° |
| C35 | C40 | C01 | 104.7° | 109.5° |
| C40 | C35 | H351 | 109.3° | 109.4° |
| C40 | C35 | H352 | 109.3° | 109.5° |
| C35 | C40 | H401 | 111.8° | 109.5° |
| C40 | C01 | C02 | 117.5° | 120.0° |
| C40 | C01 | C06 | 118.9° | 120.0° |
| C01 | C40 | H401 | 112.1° | 109.5° |
| C41 | C39 | C37 | 111.2° | 109.5° |
| C41 | C39 | H392 | 109.0° | 109.5° |
| C41 | C39 | H391 | 109.0° | 109.5° |
| C39 | C41 | H411 | 109.5° | 109.5° |
| C39 | C41 | H412 | 109.5° | 109.5° |
| C39 | C41 | H413 | 109.4° | 109.5° |
| C01 | C02 | C03 | 118.8° | 120.0° |
| C02 | C01 | C06 | 123.5° | 120.0° |
| C01 | C02 | H021 | 120.6° | 120.0° |
| C02 | C03 | C04 | 116.6° | 120.0° |
| C03 | C02 | H021 | 120.6° | 120.0° |
| C02 | C03 | H031 | 121.7° | 120.0° |
| C01 | C06 | C05 | 117.7° | 120.0° |
| C01 | C06 | H061 | 121.2° | 120.0° |
| O14 | C13 | C12 | 107.2° | 109.5° |
| O14 | C13 | C15 | 110.6° | 109.5° |
| O14 | C13 | H131 | 111.3° | 109.5° |
| C13 | O14 | H141 | 109.5° | 114.0° |
| C03 | C04 | C05 | 125.3° | 120.0° |
| C03 | C04 | S07 | 119.4° | 120.0° |
| C04 | C03 | H031 | 121.7° | 120.0° |
| C39 | C37 | C11 | 108.8° | 109.5° |
| C39 | C37 | C38 | 113.2° | 109.4° |
| C39 | C37 | H371 | 108.1° | 109.5° |
| C37 | C39 | H392 | 109.1° | 109.5° |
| C37 | C39 | H391 | 109.0° | 109.5° |
| C06 | C05 | C04 | 118.1° | 120.0° |
| C06 | C05 | H051 | 121.0° | 120.0° |
| C05 | C06 | H061 | 121.2° | 120.0° |
| N10 | C11 | C37 | 113.4° | 109.5° |
| C11 | N10 | C12 | 116.3° | 120.0° |
| C11 | N10 | S07 | 119.7° | 120.0° |
| N10 | C11 | H112 | 108.5° | 109.4° |
| N10 | C11 | H111 | 108.5° | 109.4° |
| C11 | C37 | C38 | 110.3° | 109.4° |
| C37 | C11 | H112 | 108.5° | 109.5° |
| C37 | C11 | H111 | 108.5° | 109.5° |
| C11 | C37 | H371 | 108.0° | 109.5° |
| C13 | C12 | N10 | 107.7° | 109.5° |
| C12 | C13 | C15 | 109.9° | 109.5° |
| C12 | C13 | H131 | 108.8° | 109.4° |
| C13 | C12 | H122 | 109.9° | 109.5° |
| C13 | C12 | H121 | 109.9° | 109.4° |
| C12 | N10 | S07 | 114.5° | 120.0° |
| N10 | C12 | H122 | 109.9° | 109.5° |
| N10 | C12 | H121 | 109.9° | 109.5° |
| C13 | C15 | C28 | 110.3° | 109.5° |
| C13 | C15 | N16 | 107.0° | 109.5° |
| C15 | C13 | H131 | 109.0° | 109.5° |
| C13 | C15 | H151 | 109.9° | 109.5° |
| C05 | C04 | S07 | 115.2° | 120.0° |
| C04 | C05 | H051 | 120.9° | 120.0° |
| C04 | S07 | N10 | 101.5° | 107.2° |
| C04 | S07 | O09 | 113.2° | 106.4° |
| C04 | S07 | O08 | 110.7° | 106.4° |
| N10 | S07 | O09 | 110.5° | 106.4° |
| N10 | S07 | O08 | 110.2° | 106.4° |
| C37 | C38 | C36 | 111.6° | 109.4° |
| C38 | C37 | H371 | 108.3° | 109.5° |
| C37 | C38 | H382 | 108.9° | 109.4° |
| C37 | C38 | H381 | 108.9° | 109.5° |
| C38 | C36 | H362 | 109.5° | 109.4° |
| C38 | C36 | H361 | 109.4° | 109.5° |
| C38 | C36 | H363 | 109.5° | 109.4° |
| C36 | C38 | H382 | 109.0° | 109.5° |
| C36 | C38 | H381 | 109.0° | 109.5° |
| O09 | S07 | O08 | 110.4° | 123.2° |
| C28 | C15 | N16 | 108.4° | 109.5° |
| C15 | C28 | C29 | 109.6° | 109.5° |
| C28 | C15 | H151 | 109.9° | 109.5° |
| C15 | C28 | H282 | 109.4° | 109.5° |
| C15 | C28 | H281 | 109.4° | 109.5° |
| C15 | N16 | C17 | 121.6° | 120.0° |
| N16 | C15 | H151 | 111.2° | 109.4° |
| C15 | N16 | H161 | 119.2° | 120.0° |
| C28 | C29 | C34 | 120.0° | 120.0° |
| C28 | C29 | C30 | 119.5° | 120.0° |
| C29 | C28 | H282 | 109.4° | 109.4° |
| C29 | C28 | H281 | 109.5° | 109.5° |
| N16 | C17 | O19 | 111.6° | 120.0° |
| N16 | C17 | O18 | 122.7° | 120.0° |
| C17 | N16 | H161 | 119.2° | 120.0° |
| O19 | C17 | O18 | 125.6° | 120.0° |
| C17 | O19 | C20 | 119.1° | 117.0° |
| C34 | C29 | C30 | 120.5° | 120.0° |
| C29 | C34 | C33 | 119.5° | 120.0° |
| C29 | C34 | H341 | 120.3° | 120.0° |
| C29 | C30 | C31 | 119.8° | 120.0° |
| C29 | C30 | H301 | 120.1° | 120.0° |
| O19 | C20 | C21 | 106.7° | 110.6° |
| O19 | C20 | C23 | 106.2° | 110.5° |
| O19 | C20 | H201 | 111.3° | 110.4° |
| C34 | C33 | C32 | 120.2° | 120.0° |
| C34 | C33 | H331 | 119.9° | 120.0° |
| C33 | C34 | H341 | 120.3° | 120.0° |
| C21 | O22 | C24 | 103.2° | 106.0° |
| O22 | C21 | C20 | 103.1° | 104.8° |
| O22 | C21 | H211 | 111.1° | 110.3° |
| O22 | C21 | H212 | 111.0° | 110.5° |
| O22 | C24 | O27 | 108.8° | 109.1° |
| O22 | C24 | C23 | 108.5° | 104.9° |
| O22 | C24 | H241 | 109.8° | 111.8° |
| C21 | C20 | C23 | 105.8° | 104.2° |
| C21 | C20 | H201 | 116.6° | 110.4° |
| C20 | C21 | H211 | 111.0° | 110.4° |
| C20 | C21 | H212 | 111.0° | 110.4° |
| C30 | C31 | C32 | 119.9° | 120.0° |
| C31 | C30 | H301 | 120.1° | 119.9° |
| C30 | C31 | H311 | 120.1° | 120.1° |
| C20 | C23 | C24 | 104.7° | 104.4° |
| C20 | C23 | C25 | 111.9° | 109.0° |
| C23 | C20 | H201 | 109.6° | 110.5° |
| C20 | C23 | H231 | 108.8° | 113.1° |
| C26 | O27 | C24 | 108.2° | 110.2° |
| O27 | C26 | C25 | 106.7° | 105.5° |
| O27 | C26 | H261 | 110.2° | 110.8° |
| O27 | C26 | H262 | 110.2° | 109.6° |
| O27 | C24 | C23 | 107.9° | 107.1° |
| O27 | C24 | H241 | 108.0° | 111.7° |
| C26 | C25 | C23 | 103.2° | 101.0° |
| C25 | C26 | H261 | 110.2° | 110.3° |
| C25 | C26 | H262 | 110.2° | 110.3° |
| C26 | C25 | H252 | 111.0° | 111.1° |
| C26 | C25 | H251 | 111.0° | 111.1° |
| C33 | C32 | C31 | 120.1° | 120.0° |
| C33 | C32 | H321 | 119.9° | 120.0° |
| C32 | C33 | H331 | 119.9° | 120.0° |
| C24 | C23 | C25 | 107.6° | 102.2° |
| C23 | C24 | H241 | 113.8° | 111.8° |
| C24 | C23 | H231 | 114.6° | 113.4° |
| C25 | C23 | H231 | 109.2° | 113.8° |
| C23 | C25 | H252 | 111.0° | 111.1° |
| C23 | C25 | H251 | 111.0° | 111.1° |
| C32 | C31 | H311 | 120.0° | 120.0° |
| C31 | C32 | H321 | 119.9° | 120.0° |
| H211 | C21 | H212 | 109.5° | 110.4° |
| H261 | C26 | H262 | 109.5° | 110.2° |
| H282 | C28 | H281 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.5° | 111.0° |
| H351 | C35 | H352 | 109.5° | 109.5° |
| H362 | C36 | H361 | 109.5° | 109.4° |
| H362 | C36 | H363 | 109.4° | 109.5° |
| H361 | C36 | H363 | 109.5° | 109.5° |
| H382 | C38 | H381 | 109.5° | 109.5° |
| H392 | C39 | H391 | 109.5° | 109.5° |
| H411 | C41 | H412 | 109.5° | 109.5° |
| H411 | C41 | H413 | 109.5° | 109.4° |
| H412 | C41 | H413 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O42 | C35 | C40 | O43 | 69.6° | 65.0° |
| O42 | C35 | C40 | H351 | 120.1° | 120.0° |
| O42 | C35 | C40 | H352 | 120.1° | 120.0° |
| O42 | C35 | C40 | C01 | 43.8° | 175.0° |
| O42 | C35 | H351 | H352 | 119.6° | 120.0° |
| O42 | C35 | C40 | H401 | 165.3° | 55.0° |
| O43 | C40 | C35 | C01 | 113.4° | 120.0° |
| O43 | C40 | C35 | H401 | 125.1° | 120.0° |
| O43 | C40 | C01 | H401 | 126.8° | 120.0° |
| O43 | C40 | C01 | C02 | 8.6° | 34.8° |
| O43 | C40 | C01 | C06 | 168.3° | 145.0° |
| O43 | C40 | C35 | H351 | 50.5° | 55.0° |
| O43 | C40 | C35 | H352 | 170.2° | 175.0° |
| C35 | C40 | C01 | H401 | 121.3° | 120.0° |
| C35 | C40 | C01 | C02 | 120.4° | 85.2° |
| C35 | C40 | C01 | C06 | 56.5° | 95.0° |
| C40 | C35 | H351 | H352 | 119.7° | 120.0° |
| C40 | C35 | O42 | H421 | 180.0° | 180.0° |
| C35 | C40 | O43 | H431 | 180.0° | 60.0° |
| C40 | C01 | C02 | C06 | 176.8° | 179.8° |
| C40 | C01 | C02 | C03 | 178.0° | 179.7° |
| C40 | C01 | C06 | C05 | 178.6° | 179.7° |
| C40 | C01 | C02 | H021 | 1.9° | 0.2° |
| C40 | C01 | C06 | H061 | 1.4° | 0.3° |
| C01 | C40 | C35 | H351 | 163.9° | 65.0° |
| C01 | C40 | C35 | H352 | 76.3° | 55.0° |
| C01 | C40 | O43 | H431 | 68.7° | 60.0° |
| C41 | C39 | C37 | H392 | 120.3° | 120.0° |
| C41 | C39 | C37 | H391 | 120.2° | 120.0° |
| C41 | C39 | C37 | C11 | 55.9° | 81.7° |
| C41 | C39 | C37 | C38 | 67.1° | 158.4° |
| C41 | C39 | C37 | H371 | 173.0° | 38.3° |
| C41 | C39 | H392 | H391 | 119.2° | 120.0° |
| C39 | C41 | H411 | H412 | 120.0° | 120.1° |
| C39 | C41 | H411 | H413 | 120.0° | 120.0° |
| C39 | C41 | H412 | H413 | 120.0° | 120.0° |
| C01 | C02 | C03 | H021 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.3° | 0.1° |
| C02 | C01 | C06 | C05 | 1.9° | 0.0° |
| C01 | C02 | C03 | H031 | 179.7° | 180.0° |
| C02 | C01 | C06 | H061 | 178.1° | 179.9° |
| C02 | C01 | C40 | H401 | 118.2° | 154.8° |
| C03 | C02 | C01 | C06 | 1.3° | 0.1° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 1.3° | 0.0° |
| C02 | C03 | C04 | S07 | 177.5° | 180.0° |
| C01 | C06 | C05 | H061 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.9° | 0.0° |
| C06 | C01 | C02 | H021 | 178.7° | 180.0° |
| C01 | C06 | C05 | H051 | 179.2° | 180.0° |
| C06 | C01 | C40 | H401 | 64.9° | 25.0° |
| O14 | C13 | C12 | C15 | 120.2° | 120.0° |
| O14 | C13 | C12 | H131 | 120.5° | 120.0° |
| O14 | C13 | C12 | N10 | 169.1° | 65.0° |
| O14 | C13 | C15 | H131 | 122.7° | 120.1° |
| O14 | C13 | C15 | C28 | 50.8° | 55.0° |
| O14 | C13 | C15 | N16 | 66.9° | 65.0° |
| O14 | C13 | C15 | H151 | 172.2° | 175.0° |
| O14 | C13 | C12 | H122 | 71.2° | 175.0° |
| O14 | C13 | C12 | H121 | 49.3° | 55.0° |
| C03 | C04 | C05 | C06 | 0.7° | 0.0° |
| C03 | C04 | C05 | S07 | 176.3° | 180.0° |
| C03 | C04 | S07 | N10 | 82.4° | 88.8° |
| C03 | C04 | S07 | O09 | 36.0° | 24.8° |
| C03 | C04 | S07 | O08 | 160.6° | 157.7° |
| C04 | C03 | C02 | H021 | 179.7° | 180.0° |
| C03 | C04 | C05 | H051 | 179.3° | 180.0° |
| C39 | C37 | C11 | N10 | 177.7° | 61.3° |
| C39 | C37 | C11 | C38 | 124.7° | 119.9° |
| C39 | C37 | C11 | H371 | 117.2° | 120.0° |
| C39 | C37 | C38 | H371 | 119.9° | 120.0° |
| C39 | C37 | C38 | C36 | 53.2° | 179.2° |
| C39 | C37 | C11 | H112 | 57.1° | 58.7° |
| C39 | C37 | C11 | H111 | 61.7° | 178.7° |
| C39 | C37 | C38 | H382 | 67.2° | 59.2° |
| C39 | C37 | C38 | H381 | 173.5° | 60.8° |
| C37 | C39 | H392 | H391 | 119.2° | 120.0° |
| C37 | C39 | C41 | H411 | 180.0° | 173.5° |
| C37 | C39 | C41 | H412 | 60.0° | 53.4° |
| C37 | C39 | C41 | H413 | 60.0° | 66.6° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | S07 | 177.0° | 180.0° |
| N10 | C11 | C37 | H112 | 120.6° | 120.0° |
| N10 | C11 | C37 | H111 | 120.6° | 120.0° |
| C11 | N10 | C12 | C13 | 97.9° | 85.1° |
| C11 | N10 | C12 | S07 | 146.3° | 180.0° |
| C11 | N10 | S07 | C04 | 48.6° | 97.2° |
| N10 | C11 | C37 | C38 | 57.6° | 178.7° |
| C11 | N10 | S07 | O09 | 169.0° | 149.3° |
| C11 | N10 | S07 | O08 | 68.7° | 16.4° |
| N10 | C11 | H112 | H111 | 118.2° | 119.9° |
| C11 | N10 | C12 | H122 | 142.3° | 34.9° |
| C11 | N10 | C12 | H121 | 21.8° | 155.0° |
| N10 | C11 | C37 | H371 | 60.5° | 58.7° |
| C37 | C11 | N10 | C12 | 134.9° | 98.2° |
| C37 | C11 | N10 | S07 | 80.6° | 81.8° |
| C11 | C37 | C38 | H371 | 118.0° | 120.0° |
| C11 | C37 | C38 | C36 | 175.3° | 60.9° |
| C37 | C11 | H112 | H111 | 118.2° | 120.0° |
| C11 | C37 | C38 | H382 | 55.0° | 179.1° |
| C11 | C37 | C38 | H381 | 64.4° | 59.1° |
| C11 | C37 | C39 | H392 | 64.4° | 158.3° |
| C11 | C37 | C39 | H391 | 176.1° | 38.3° |
| C13 | C12 | N10 | H122 | 119.7° | 120.0° |
| C13 | C12 | N10 | H121 | 119.7° | 120.0° |
| C12 | C13 | C15 | H131 | 119.2° | 119.9° |
| C13 | C12 | N10 | S07 | 115.7° | 95.0° |
| C12 | C13 | C15 | C28 | 67.3° | 65.0° |
| C12 | C13 | C15 | N16 | 174.9° | 175.0° |
| C12 | C13 | C15 | H151 | 54.0° | 55.0° |
| C13 | C12 | H122 | H121 | 120.8° | 119.9° |
| C12 | C13 | O14 | H141 | 180.0° | 60.0° |
| N10 | C12 | C13 | C15 | 70.7° | 175.0° |
| C12 | N10 | S07 | C04 | 96.5° | 82.8° |
| C12 | N10 | S07 | O09 | 23.9° | 30.7° |
| C12 | N10 | S07 | O08 | 146.2° | 163.7° |
| N10 | C12 | C13 | H131 | 48.5° | 55.0° |
| C12 | N10 | C11 | H112 | 104.5° | 21.9° |
| C12 | N10 | C11 | H111 | 14.3° | 141.8° |
| N10 | C12 | H122 | H121 | 120.8° | 120.1° |
| C13 | C15 | C28 | N16 | 116.9° | 120.0° |
| C13 | C15 | C28 | H151 | 121.3° | 120.0° |
| C13 | C15 | N16 | H151 | 120.1° | 119.9° |
| C13 | C15 | C28 | C29 | 174.4° | 175.0° |
| C13 | C15 | N16 | C17 | 115.8° | 155.0° |
| C13 | C15 | C28 | H282 | 54.4° | 65.0° |
| C13 | C15 | C28 | H281 | 65.6° | 55.0° |
| C15 | C13 | C12 | H122 | 49.0° | 55.0° |
| C15 | C13 | C12 | H121 | 169.5° | 65.0° |
| C13 | C15 | N16 | H161 | 64.2° | 25.1° |
| C15 | C13 | O14 | H141 | 60.2° | 60.0° |
| C05 | C04 | S07 | N10 | 94.2° | 91.2° |
| C05 | C04 | S07 | O09 | 147.4° | 155.3° |
| C05 | C04 | S07 | O08 | 22.8° | 22.3° |
| C05 | C04 | C03 | H031 | 178.7° | 179.9° |
| C04 | C05 | C06 | H061 | 179.1° | 180.0° |
| C04 | S07 | N10 | O09 | 120.4° | 113.5° |
| C04 | S07 | N10 | O08 | 117.4° | 113.5° |
| C04 | S07 | O09 | O08 | 124.8° | 122.9° |
| S07 | C04 | C03 | H031 | 2.5° | 0.1° |
| S07 | C04 | C05 | H051 | 2.9° | 0.0° |
| N10 | S07 | O09 | O08 | 122.1° | 123.0° |
| S07 | N10 | C11 | H112 | 40.0° | 158.2° |
| S07 | N10 | C11 | H111 | 158.8° | 38.2° |
| S07 | N10 | C12 | H122 | 4.0° | 145.0° |
| S07 | N10 | C12 | H121 | 124.5° | 25.0° |
| C37 | C38 | C36 | H382 | 120.3° | 119.9° |
| C37 | C38 | C36 | H381 | 120.3° | 120.0° |
| C38 | C37 | C11 | H112 | 178.2° | 61.3° |
| C38 | C37 | C11 | H111 | 63.0° | 58.8° |
| C37 | C38 | C36 | H362 | 180.0° | 177.0° |
| C37 | C38 | C36 | H361 | 60.0° | 63.0° |
| C37 | C38 | C36 | H363 | 60.0° | 57.0° |
| C37 | C38 | H382 | H381 | 119.0° | 120.0° |
| C38 | C37 | C39 | H392 | 172.7° | 38.4° |
| C38 | C37 | C39 | H391 | 53.2° | 81.6° |
| C38 | C36 | H362 | H361 | 120.0° | 120.0° |
| C38 | C36 | H362 | H363 | 120.0° | 120.0° |
| C38 | C36 | H361 | H363 | 120.0° | 120.0° |
| C36 | C38 | C37 | H371 | 66.7° | 59.1° |
| C36 | C38 | H382 | H381 | 119.1° | 120.0° |
| C28 | C15 | N16 | H151 | 121.0° | 120.0° |
| C15 | C28 | C29 | H282 | 120.0° | 120.0° |
| C15 | C28 | C29 | H281 | 120.0° | 120.1° |
| C28 | C15 | N16 | C17 | 125.2° | 85.0° |
| C15 | C28 | C29 | C34 | 103.6° | 90.0° |
| C15 | C28 | C29 | C30 | 77.0° | 89.7° |
| C28 | C15 | C13 | H131 | 173.5° | 175.0° |
| C15 | C28 | H282 | H281 | 119.9° | 120.1° |
| C28 | C15 | N16 | H161 | 54.8° | 95.0° |
| N16 | C15 | C28 | C29 | 57.5° | 65.0° |
| C15 | N16 | C17 | H161 | 180.0° | 179.9° |
| C15 | N16 | C17 | O19 | 178.9° | 180.0° |
| C15 | N16 | C17 | O18 | 1.5° | 0.0° |
| N16 | C15 | C13 | H131 | 55.7° | 55.0° |
| N16 | C15 | C28 | H282 | 62.5° | 55.0° |
| N16 | C15 | C28 | H281 | 177.5° | 175.0° |
| C28 | C29 | C34 | C30 | 179.4° | 179.7° |
| C28 | C29 | C34 | C33 | 179.7° | 179.8° |
| C28 | C29 | C30 | C31 | 179.5° | 180.0° |
| C29 | C28 | C15 | H151 | 64.3° | 55.0° |
| C29 | C28 | H282 | H281 | 120.0° | 120.0° |
| C28 | C29 | C30 | H301 | 0.5° | 0.1° |
| C28 | C29 | C34 | H341 | 0.3° | 0.0° |
| N16 | C17 | O19 | O18 | 179.5° | 180.0° |
| N16 | C17 | O19 | C20 | 174.4° | 180.0° |
| C17 | N16 | C15 | H151 | 4.2° | 35.0° |
| C17 | O19 | C20 | C21 | 134.5° | 95.2° |
| C17 | O19 | C20 | C23 | 112.9° | 150.0° |
| C17 | O19 | C20 | H201 | 6.3° | 27.3° |
| O19 | C17 | N16 | H161 | 1.1° | 0.0° |
| O18 | C17 | O19 | C20 | 5.2° | 0.0° |
| O18 | C17 | N16 | H161 | 178.5° | 180.0° |
| C29 | C34 | C33 | H341 | 180.0° | 179.8° |
| C34 | C29 | C30 | C31 | 1.1° | 0.3° |
| C29 | C34 | C33 | C32 | 0.5° | 0.5° |
| C34 | C29 | C28 | H282 | 16.4° | 30.0° |
| C34 | C29 | C28 | H281 | 136.4° | 150.0° |
| C34 | C29 | C30 | H301 | 178.9° | 179.8° |
| C29 | C34 | C33 | H331 | 179.5° | 179.7° |
| C30 | C29 | C34 | C33 | 0.9° | 0.5° |
| C29 | C30 | C31 | H301 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 1.0° | 0.0° |
| C30 | C29 | C28 | H282 | 163.0° | 150.3° |
| C30 | C29 | C28 | H281 | 43.0° | 30.3° |
| C29 | C30 | C31 | H311 | 179.0° | 179.9° |
| C30 | C29 | C34 | H341 | 179.1° | 179.7° |
| O19 | C20 | C21 | O22 | 75.1° | 93.2° |
| O19 | C20 | C21 | C23 | 112.8° | 118.8° |
| O19 | C20 | C21 | H201 | 125.0° | 122.5° |
| O19 | C20 | C23 | H201 | 120.3° | 122.6° |
| O19 | C20 | C23 | C24 | 80.5° | 115.8° |
| O19 | C20 | C23 | C25 | 35.8° | 7.1° |
| O19 | C20 | C21 | H211 | 43.9° | 148.0° |
| O19 | C20 | C21 | H212 | 165.9° | 25.7° |
| O19 | C20 | C23 | H231 | 156.6° | 120.6° |
| C34 | C33 | C32 | H331 | 180.0° | 179.8° |
| C34 | C33 | C32 | C31 | 0.4° | 0.2° |
| C34 | C33 | C32 | H321 | 179.6° | 179.8° |
| O22 | C21 | C20 | H211 | 119.0° | 118.8° |
| O22 | C21 | C20 | H212 | 119.0° | 118.9° |
| O22 | C21 | C20 | C23 | 37.7° | 25.6° |
| C21 | O22 | C24 | O27 | 128.5° | 152.4° |
| C21 | O22 | C24 | C23 | 11.4° | 37.9° |
| O22 | C21 | C20 | H201 | 159.9° | 144.3° |
| O22 | C21 | H211 | H212 | 123.0° | 122.4° |
| C21 | O22 | C24 | H241 | 113.5° | 83.4° |
| C24 | O22 | C21 | C20 | 33.2° | 40.1° |
| O22 | C24 | C23 | C20 | 8.8° | 20.4° |
| O22 | C24 | O27 | C26 | 111.3° | 112.9° |
| O22 | C24 | O27 | C23 | 117.5° | 113.1° |
| O22 | C24 | O27 | H241 | 119.2° | 124.2° |
| O22 | C24 | C23 | H241 | 122.5° | 121.4° |
| O22 | C24 | C23 | C25 | 128.1° | 93.2° |
| C24 | O22 | C21 | H211 | 152.1° | 78.7° |
| C24 | O22 | C21 | H212 | 85.8° | 158.9° |
| O22 | C24 | C23 | H231 | 110.3° | 143.9° |
| C21 | C20 | C23 | H201 | 126.5° | 118.6° |
| C21 | C20 | C23 | C24 | 32.7° | 3.0° |
| C21 | C20 | C23 | C25 | 149.0° | 111.7° |
| C20 | C21 | H211 | H212 | 122.9° | 122.3° |
| C21 | C20 | C23 | H231 | 90.2° | 120.7° |
| C30 | C31 | C32 | C33 | 0.6° | 0.0° |
| C30 | C31 | C32 | H311 | 180.0° | 180.0° |
| C30 | C31 | C32 | H321 | 179.4° | 180.0° |
| C20 | C23 | C24 | O27 | 108.8° | 136.3° |
| C20 | C23 | C25 | C26 | 92.6° | 144.6° |
| C20 | C23 | C24 | C25 | 119.2° | 113.6° |
| C20 | C23 | C24 | H231 | 119.1° | 123.5° |
| C20 | C23 | C25 | H231 | 120.6° | 127.3° |
| C23 | C20 | C21 | H211 | 156.7° | 93.2° |
| C23 | C20 | C21 | H212 | 81.2° | 144.5° |
| C20 | C23 | C24 | H241 | 131.4° | 101.0° |
| C20 | C23 | C25 | H252 | 148.4° | 97.5° |
| C20 | C23 | C25 | H251 | 26.4° | 26.7° |
| O27 | C26 | C25 | H261 | 119.6° | 119.8° |
| O27 | C26 | C25 | H262 | 119.6° | 118.2° |
| C26 | O27 | C24 | C23 | 6.1° | 0.2° |
| O27 | C26 | C25 | C23 | 25.6° | 35.9° |
| C26 | O27 | C24 | H241 | 129.5° | 122.9° |
| O27 | C26 | H261 | H262 | 121.3° | 121.5° |
| O27 | C26 | C25 | H252 | 93.4° | 153.7° |
| O27 | C26 | C25 | H251 | 144.6° | 82.1° |
| C24 | O27 | C26 | C25 | 20.1° | 22.8° |
| O27 | C24 | C23 | H241 | 119.8° | 122.7° |
| O27 | C24 | C23 | C25 | 10.4° | 22.7° |
| C24 | O27 | C26 | H261 | 139.7° | 142.2° |
| C24 | O27 | C26 | H262 | 99.5° | 95.9° |
| O27 | C24 | C23 | H231 | 132.1° | 100.2° |
| C26 | C25 | C23 | C24 | 21.9° | 34.5° |
| C26 | C25 | C23 | H252 | 119.0° | 117.9° |
| C26 | C25 | C23 | H251 | 119.0° | 117.9° |
| C25 | C26 | H261 | H262 | 121.3° | 122.0° |
| C26 | C25 | C23 | H231 | 146.8° | 88.1° |
| C26 | C25 | H252 | H251 | 122.9° | 124.2° |
| C33 | C32 | C31 | H321 | 180.0° | 180.0° |
| C33 | C32 | C31 | H311 | 179.4° | 180.0° |
| C32 | C33 | C34 | H341 | 179.5° | 179.8° |
| C24 | C23 | C25 | H231 | 124.9° | 122.6° |
| C24 | C23 | C20 | H201 | 159.2° | 121.7° |
| C24 | C23 | C25 | H252 | 97.1° | 152.5° |
| C24 | C23 | C25 | H251 | 140.9° | 83.4° |
| C25 | C23 | C20 | H201 | 84.6° | 129.7° |
| C25 | C23 | C24 | H241 | 109.4° | 145.4° |
| C23 | C25 | C26 | H261 | 145.1° | 155.6° |
| C23 | C25 | C26 | H262 | 94.0° | 82.4° |
| C23 | C25 | H252 | H251 | 122.9° | 124.2° |
| C32 | C31 | C30 | H301 | 179.0° | 180.0° |
| C31 | C32 | C33 | H331 | 179.6° | 180.0° |
| H131 | C13 | C15 | H151 | 65.2° | 64.9° |
| H131 | C13 | C12 | H122 | 168.3° | 65.0° |
| H131 | C13 | C12 | H121 | 71.2° | 175.0° |
| H131 | C13 | O14 | H141 | 61.1° | 179.9° |
| H151 | C15 | C28 | H282 | 175.7° | 175.0° |
| H151 | C15 | C28 | H281 | 55.7° | 65.0° |
| H151 | C15 | N16 | H161 | 175.8° | 145.0° |
| H201 | C20 | C21 | H211 | 81.1° | 25.5° |
| H201 | C20 | C21 | H212 | 40.9° | 96.8° |
| H201 | C20 | C23 | H231 | 36.2° | 2.0° |
| H241 | C24 | C23 | H231 | 12.2° | 22.5° |
| H261 | C26 | C25 | H252 | 26.1° | 86.5° |
| H261 | C26 | C25 | H251 | 95.9° | 37.7° |
| H262 | C26 | C25 | H252 | 147.0° | 35.5° |
| H262 | C26 | C25 | H251 | 25.0° | 159.7° |
| H021 | C02 | C03 | H031 | 0.3° | 0.1° |
| H051 | C05 | C06 | H061 | 0.8° | 0.0° |
| H112 | C11 | C37 | H371 | 60.0° | 178.7° |
| H111 | C11 | C37 | H371 | 178.9° | 61.3° |
| H231 | C23 | C25 | H252 | 27.8° | 29.8° |
| H231 | C23 | C25 | H251 | 94.2° | 154.0° |
| H301 | C30 | C31 | H311 | 0.9° | 0.0° |
| H311 | C31 | C32 | H321 | 0.6° | 0.0° |
| H321 | C32 | C33 | H331 | 0.4° | 0.0° |
| H331 | C33 | C34 | H341 | 0.5° | 0.0° |
| H351 | C35 | C40 | H401 | 74.6° | 175.0° |
| H351 | C35 | O42 | H421 | 59.9° | 60.0° |
| H352 | C35 | C40 | H401 | 45.2° | 65.0° |
| H352 | C35 | O42 | H421 | 59.8° | 60.1° |
| H362 | C36 | H361 | H363 | 120.0° | 120.1° |
| H362 | C36 | C38 | H382 | 59.7° | 63.0° |
| H362 | C36 | C38 | H381 | 59.7° | 57.0° |
| H361 | C36 | C38 | H382 | 179.7° | 56.9° |
| H361 | C36 | C38 | H381 | 60.3° | 176.9° |
| H363 | C36 | C38 | H382 | 60.3° | 176.9° |
| H363 | C36 | C38 | H381 | 179.7° | 63.1° |
| H371 | C37 | C38 | H382 | 173.0° | 60.8° |
| H371 | C37 | C38 | H381 | 53.6° | 179.1° |
| H371 | C37 | C39 | H392 | 52.7° | 81.6° |
| H371 | C37 | C39 | H391 | 66.8° | 158.3° |
| H392 | C39 | C41 | H411 | 59.7° | 66.6° |
| H392 | C39 | C41 | H412 | 60.3° | 173.4° |
| H392 | C39 | C41 | H413 | 179.7° | 53.4° |
| H391 | C39 | C41 | H411 | 59.7° | 53.4° |
| H391 | C39 | C41 | H412 | 179.8° | 66.6° |
| H391 | C39 | C41 | H413 | 60.3° | 173.4° |
| H401 | C40 | O43 | H431 | 56.7° | 180.0° |
| H411 | C41 | H412 | H413 | 120.0° | 119.9° |
