NJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O42 | C41 | sing | 1.43Å | 1.39Å | |
| C41 | C38 | sing | 1.53Å | 1.54Å | |
| C41 | C01 | sing | 1.51Å | 1.51Å | |
| O43 | C38 | sing | 1.43Å | 1.41Å | |
| C06 | C01 | doub | 1.38Å | 1.52Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.53Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.52Å | Aromatic |
| C14 | C39 | sing | 1.53Å | 1.58Å | |
| C14 | C12 | sing | 1.53Å | 1.57Å | |
| C05 | C04 | doub | 1.38Å | 1.53Å | Aromatic |
| O17 | C16 | sing | 1.43Å | 1.39Å | |
| C02 | C03 | doub | 1.38Å | 1.53Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.60Å | |
| C11 | N10 | sing | 1.47Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C15 | N10 | sing | 1.46Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C16 | C18 | sing | 1.53Å | 1.52Å | |
| C04 | C03 | sing | 1.38Å | 1.52Å | Aromatic |
| C04 | S07 | sing | 1.76Å | 1.86Å | |
| N10 | S07 | sing | 1.66Å | 1.74Å | |
| C13 | C40 | sing | 1.53Å | 1.51Å | |
| S07 | O08 | doub | 1.42Å | 1.47Å | |
| S07 | O09 | doub | 1.42Å | 1.46Å | |
| C18 | C31 | sing | 1.53Å | 1.52Å | |
| C18 | N19 | sing | 1.47Å | 1.47Å | |
| C31 | C32 | sing | 1.51Å | 1.57Å | |
| N19 | C20 | sing | 1.35Å | 1.47Å | |
| C20 | O22 | sing | 1.35Å | 1.44Å | |
| C20 | O21 | doub | 1.21Å | 1.19Å | |
| C32 | C33 | doub | 1.38Å | 1.52Å | Aromatic |
| C32 | C37 | sing | 1.38Å | 1.52Å | Aromatic |
| O22 | C23 | sing | 1.45Å | 1.52Å | |
| C33 | C34 | sing | 1.38Å | 1.53Å | Aromatic |
| C37 | C36 | doub | 1.38Å | 1.54Å | Aromatic |
| C24 | O25 | sing | 1.44Å | 1.65Å | |
| C24 | C23 | sing | 1.54Å | 1.25Å | |
| O25 | C27 | sing | 1.44Å | 1.30Å | |
| C23 | C26 | sing | 1.54Å | 1.57Å | |
| C29 | O30 | sing | 1.44Å | 1.31Å | |
| C29 | C28 | sing | 1.54Å | 1.62Å | |
| O30 | C27 | sing | 1.44Å | 1.58Å | |
| C34 | C35 | doub | 1.38Å | 1.52Å | Aromatic |
| C27 | C26 | sing | 1.56Å | 1.52Å | |
| C36 | C35 | sing | 1.38Å | 1.51Å | Aromatic |
| C26 | C28 | sing | 1.54Å | 1.35Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | 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 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.08Å | 1.08Å | |
| C36 | H361 | sing | 1.08Å | 1.08Å | |
| C37 | H371 | sing | 1.08Å | 1.08Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H393 | sing | 1.09Å | 1.10Å | |
| C40 | H403 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| O17 | H171 | 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 | C41 | C38 | 109.8° | 109.5° |
| O42 | C41 | C01 | 107.9° | 109.5° |
| O42 | C41 | H411 | 110.9° | 109.5° |
| C41 | O42 | H421 | 109.5° | 114.0° |
| C38 | C41 | C01 | 110.3° | 109.5° |
| C41 | C38 | O43 | 108.9° | 109.5° |
| C41 | C38 | H381 | 109.6° | 109.5° |
| C41 | C38 | H382 | 109.6° | 109.5° |
| C38 | C41 | H411 | 108.8° | 109.4° |
| C41 | C01 | C06 | 119.3° | 120.0° |
| C41 | C01 | C02 | 119.8° | 120.0° |
| C01 | C41 | H411 | 109.1° | 109.5° |
| O43 | C38 | H381 | 109.6° | 109.5° |
| O43 | C38 | H382 | 109.6° | 109.5° |
| C38 | O43 | H431 | 109.5° | 114.0° |
| C01 | C06 | C05 | 119.6° | 120.0° |
| C06 | C01 | C02 | 120.9° | 120.0° |
| C01 | C06 | H061 | 120.2° | 120.0° |
| C06 | C05 | C04 | 119.2° | 120.0° |
| C06 | C05 | H051 | 120.4° | 120.0° |
| C05 | C06 | H061 | 120.2° | 120.0° |
| C01 | C02 | C03 | 119.6° | 120.0° |
| C01 | C02 | H021 | 120.2° | 120.0° |
| C39 | C14 | C12 | 111.8° | 109.4° |
| C39 | C14 | H141 | 108.9° | 109.5° |
| C39 | C14 | H142 | 108.9° | 109.5° |
| C14 | C39 | H392 | 109.5° | 109.5° |
| C14 | C39 | H391 | 109.5° | 109.5° |
| C14 | C39 | H393 | 109.5° | 109.5° |
| C14 | C12 | C11 | 108.2° | 109.5° |
| C14 | C12 | C13 | 113.0° | 109.5° |
| C14 | C12 | H121 | 109.0° | 109.5° |
| C12 | C14 | H141 | 108.9° | 109.4° |
| C12 | C14 | H142 | 108.9° | 109.4° |
| C05 | C04 | C03 | 121.2° | 120.0° |
| C05 | C04 | S07 | 119.5° | 120.0° |
| C04 | C05 | H051 | 120.4° | 119.9° |
| O17 | C16 | C15 | 109.5° | 109.5° |
| O17 | C16 | C18 | 110.3° | 109.5° |
| O17 | C16 | H161 | 110.4° | 109.5° |
| C16 | O17 | H171 | 109.5° | 114.1° |
| C02 | C03 | C04 | 119.5° | 120.0° |
| C03 | C02 | H021 | 120.2° | 120.0° |
| C02 | C03 | H031 | 120.3° | 119.9° |
| C12 | C11 | N10 | 111.0° | 109.4° |
| C11 | C12 | C13 | 108.7° | 109.5° |
| C12 | C11 | H112 | 109.1° | 109.5° |
| C12 | C11 | H111 | 109.1° | 109.4° |
| C11 | C12 | H121 | 108.6° | 109.5° |
| C11 | N10 | C15 | 116.4° | 120.0° |
| C11 | N10 | S07 | 115.0° | 120.0° |
| N10 | C11 | H112 | 109.1° | 109.5° |
| N10 | C11 | H111 | 109.1° | 109.5° |
| C16 | C15 | N10 | 109.1° | 109.5° |
| C15 | C16 | C18 | 109.8° | 109.5° |
| C16 | C15 | H152 | 109.6° | 109.5° |
| C16 | C15 | H151 | 109.6° | 109.5° |
| C15 | C16 | H161 | 108.2° | 109.5° |
| C15 | N10 | S07 | 115.7° | 120.0° |
| N10 | C15 | H152 | 109.5° | 109.5° |
| N10 | C15 | H151 | 109.5° | 109.5° |
| C12 | C13 | C40 | 111.1° | 109.5° |
| C12 | C13 | H132 | 109.0° | 109.4° |
| C12 | C13 | H131 | 109.0° | 109.5° |
| C13 | C12 | H121 | 109.3° | 109.5° |
| C16 | C18 | C31 | 112.0° | 109.4° |
| C16 | C18 | N19 | 108.2° | 109.5° |
| C18 | C16 | H161 | 108.5° | 109.5° |
| C16 | C18 | H181 | 109.7° | 109.5° |
| C03 | C04 | S07 | 119.3° | 120.0° |
| C04 | C03 | H031 | 120.3° | 120.0° |
| C04 | S07 | N10 | 103.2° | 107.2° |
| C04 | S07 | O08 | 112.5° | 106.4° |
| C04 | S07 | O09 | 112.8° | 106.4° |
| N10 | S07 | O08 | 112.4° | 106.4° |
| N10 | S07 | O09 | 112.5° | 106.4° |
| C40 | C13 | H132 | 109.1° | 109.5° |
| C40 | C13 | H131 | 109.1° | 109.5° |
| C13 | C40 | H403 | 109.5° | 109.5° |
| C13 | C40 | H402 | 109.5° | 109.4° |
| C13 | C40 | H401 | 109.4° | 109.5° |
| O08 | S07 | O09 | 103.8° | 123.2° |
| C31 | C18 | N19 | 106.9° | 109.5° |
| C18 | C31 | C32 | 107.5° | 109.5° |
| C31 | C18 | H181 | 109.7° | 109.5° |
| C18 | C31 | H312 | 109.9° | 109.5° |
| C18 | C31 | H311 | 109.9° | 109.5° |
| C18 | N19 | C20 | 121.9° | 120.0° |
| N19 | C18 | H181 | 110.4° | 109.5° |
| C18 | N19 | H191 | 119.1° | 120.0° |
| C31 | C32 | C33 | 120.4° | 120.0° |
| C31 | C32 | C37 | 119.5° | 120.0° |
| C32 | C31 | H312 | 110.0° | 109.5° |
| C32 | C31 | H311 | 109.9° | 109.4° |
| N19 | C20 | O22 | 116.0° | 120.0° |
| N19 | C20 | O21 | 122.1° | 120.0° |
| C20 | N19 | H191 | 119.0° | 120.0° |
| O22 | C20 | O21 | 121.9° | 120.0° |
| C20 | O22 | C23 | 117.9° | 117.0° |
| C33 | C32 | C37 | 120.2° | 120.0° |
| C32 | C33 | C34 | 119.8° | 120.0° |
| C32 | C33 | H331 | 120.1° | 120.0° |
| C32 | C37 | C36 | 120.0° | 120.0° |
| C32 | C37 | H371 | 120.0° | 120.0° |
| O22 | C23 | C24 | 107.1° | 110.5° |
| O22 | C23 | C26 | 111.1° | 110.5° |
| O22 | C23 | H231 | 110.6° | 110.5° |
| C33 | C34 | C35 | 120.0° | 120.0° |
| C34 | C33 | H331 | 120.1° | 120.0° |
| C33 | C34 | H341 | 120.0° | 119.9° |
| C37 | C36 | C35 | 120.0° | 120.0° |
| C37 | C36 | H361 | 120.0° | 120.0° |
| C36 | C37 | H371 | 120.0° | 120.0° |
| O25 | C24 | C23 | 103.0° | 104.8° |
| C24 | O25 | C27 | 106.3° | 105.5° |
| O25 | C24 | H241 | 111.1° | 110.4° |
| O25 | C24 | H242 | 111.1° | 110.4° |
| C24 | C23 | C26 | 102.6° | 104.2° |
| C23 | C24 | H241 | 111.1° | 110.4° |
| C23 | C24 | H242 | 111.1° | 110.3° |
| C24 | C23 | H231 | 115.2° | 110.4° |
| O25 | C27 | O30 | 112.3° | 109.1° |
| O25 | C27 | C26 | 106.1° | 104.7° |
| O25 | C27 | H271 | 113.4° | 112.5° |
| C23 | C26 | C27 | 103.5° | 104.0° |
| C23 | C26 | C28 | 113.2° | 108.8° |
| C23 | C26 | H261 | 109.7° | 112.9° |
| C26 | C23 | H231 | 109.9° | 110.5° |
| O30 | C29 | C28 | 106.2° | 104.6° |
| C29 | O30 | C27 | 106.1° | 105.7° |
| O30 | C29 | H291 | 110.3° | 110.4° |
| O30 | C29 | H292 | 110.3° | 110.4° |
| C29 | C28 | C26 | 106.4° | 104.2° |
| C29 | C28 | H282 | 110.2° | 110.5° |
| C29 | C28 | H281 | 110.2° | 110.6° |
| C28 | C29 | H291 | 110.3° | 110.2° |
| C28 | C29 | H292 | 110.3° | 110.7° |
| O30 | C27 | C26 | 105.7° | 104.8° |
| O30 | C27 | H271 | 109.2° | 112.6° |
| C34 | C35 | C36 | 120.1° | 120.0° |
| C35 | C34 | H341 | 120.0° | 120.0° |
| C34 | C35 | H351 | 119.9° | 120.0° |
| C27 | C26 | C28 | 106.1° | 104.0° |
| C27 | C26 | H261 | 110.5° | 113.6° |
| C26 | C27 | H271 | 109.8° | 112.7° |
| C36 | C35 | H351 | 120.0° | 120.0° |
| C35 | C36 | H361 | 120.0° | 120.0° |
| C28 | C26 | H261 | 113.3° | 112.9° |
| C26 | C28 | H282 | 110.2° | 110.5° |
| C26 | C28 | H281 | 110.2° | 110.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.4° | 110.4° |
| H282 | C28 | H281 | 109.5° | 110.4° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 110.4° |
| H312 | C31 | H311 | 109.5° | 109.5° |
| H381 | C38 | H382 | 109.5° | 109.4° |
| H392 | C39 | H391 | 109.5° | 109.5° |
| H392 | C39 | H393 | 109.4° | 109.4° |
| H391 | C39 | H393 | 109.4° | 109.4° |
| H403 | C40 | H402 | 109.5° | 109.5° |
| H403 | C40 | H401 | 109.5° | 109.5° |
| H402 | C40 | H401 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O42 | C41 | C38 | C01 | 118.8° | 120.0° |
| O42 | C41 | C38 | H411 | 121.6° | 120.0° |
| O42 | C41 | C01 | H411 | 120.6° | 120.0° |
| O42 | C41 | C38 | O43 | 85.2° | 65.0° |
| O42 | C41 | C01 | C06 | 40.2° | 39.7° |
| O42 | C41 | C01 | C02 | 139.1° | 140.0° |
| O42 | C41 | C38 | H381 | 154.9° | 175.0° |
| O42 | C41 | C38 | H382 | 34.7° | 55.0° |
| C38 | C41 | C01 | H411 | 119.5° | 119.9° |
| C41 | C38 | O43 | H381 | 119.9° | 120.1° |
| C41 | C38 | O43 | H382 | 119.9° | 120.0° |
| C38 | C41 | C01 | C06 | 79.7° | 80.3° |
| C38 | C41 | C01 | C02 | 101.0° | 100.0° |
| C41 | C38 | H381 | H382 | 120.3° | 120.0° |
| C38 | C41 | O42 | H421 | 180.0° | 60.0° |
| C41 | C38 | O43 | H431 | 180.0° | 180.0° |
| C01 | C41 | C38 | O43 | 156.1° | 175.0° |
| C41 | C01 | C06 | C02 | 179.3° | 179.7° |
| C41 | C01 | C06 | C05 | 179.6° | 179.8° |
| C41 | C01 | C02 | C03 | 179.6° | 179.7° |
| C41 | C01 | C02 | H021 | 0.4° | 0.3° |
| C41 | C01 | C06 | H061 | 0.4° | 0.3° |
| C01 | C41 | C38 | H381 | 36.1° | 54.9° |
| C01 | C41 | C38 | H382 | 84.0° | 65.0° |
| C01 | C41 | O42 | H421 | 59.8° | 60.0° |
| O43 | C38 | H381 | H382 | 120.2° | 120.0° |
| O43 | C38 | C41 | H411 | 36.4° | 55.0° |
| C01 | C06 | C05 | H061 | 180.0° | 179.9° |
| C01 | C06 | C05 | C04 | 0.5° | 0.1° |
| C06 | C01 | C02 | C03 | 0.3° | 0.0° |
| C06 | C01 | C02 | H021 | 179.7° | 180.0° |
| C01 | C06 | C05 | H051 | 179.6° | 180.0° |
| C06 | C01 | C41 | H411 | 160.8° | 159.8° |
| C05 | C06 | C01 | C02 | 0.3° | 0.1° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 1.3° | 0.1° |
| C06 | C05 | C04 | S07 | 178.8° | 180.0° |
| C01 | C02 | C03 | H021 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.5° | 0.0° |
| C01 | C02 | C03 | H031 | 179.5° | 180.0° |
| C02 | C01 | C06 | H061 | 179.6° | 180.0° |
| C02 | C01 | C41 | H411 | 18.5° | 19.9° |
| C39 | C14 | C12 | H141 | 120.3° | 120.0° |
| C39 | C14 | C12 | H142 | 120.4° | 120.0° |
| C39 | C14 | C12 | C11 | 62.2° | 64.1° |
| C39 | C14 | C12 | C13 | 58.2° | 175.9° |
| C39 | C14 | C12 | H121 | 179.9° | 55.9° |
| C39 | C14 | H141 | H142 | 118.9° | 120.1° |
| C14 | C39 | H392 | H391 | 120.0° | 120.0° |
| C14 | C39 | H392 | H393 | 120.0° | 120.0° |
| C14 | C39 | H391 | H393 | 120.0° | 120.0° |
| C14 | C12 | C11 | C13 | 123.0° | 120.0° |
| C14 | C12 | C11 | H121 | 118.2° | 120.0° |
| C14 | C12 | C11 | N10 | 178.4° | 53.9° |
| C14 | C12 | C13 | H121 | 121.6° | 120.0° |
| C14 | C12 | C13 | C40 | 49.7° | 172.7° |
| C14 | C12 | C13 | H132 | 170.0° | 52.7° |
| C14 | C12 | C13 | H131 | 70.6° | 67.3° |
| C14 | C12 | C11 | H112 | 58.2° | 66.0° |
| C14 | C12 | C11 | H111 | 61.4° | 173.9° |
| C12 | C14 | H141 | H142 | 118.9° | 120.0° |
| C12 | C14 | C39 | H392 | 180.0° | 63.7° |
| C12 | C14 | C39 | H391 | 60.0° | 176.3° |
| C12 | C14 | C39 | H393 | 60.0° | 56.3° |
| C05 | C04 | C03 | C02 | 1.3° | 0.0° |
| C05 | C04 | C03 | S07 | 177.5° | 179.9° |
| C05 | C04 | S07 | N10 | 79.0° | 98.1° |
| C05 | C04 | S07 | O08 | 42.4° | 15.5° |
| C05 | C04 | S07 | O09 | 159.4° | 148.4° |
| C05 | C04 | C03 | H031 | 178.7° | 179.9° |
| C04 | C05 | C06 | H061 | 179.6° | 180.0° |
| O17 | C16 | C15 | C18 | 121.3° | 120.0° |
| O17 | C16 | C15 | H161 | 120.4° | 120.0° |
| O17 | C16 | C15 | N10 | 168.0° | 66.4° |
| O17 | C16 | C18 | H161 | 121.1° | 120.0° |
| O17 | C16 | C18 | C31 | 51.6° | 55.0° |
| O17 | C16 | C18 | N19 | 65.9° | 65.0° |
| O17 | C16 | C15 | H152 | 72.1° | 173.6° |
| O17 | C16 | C15 | H151 | 48.1° | 53.6° |
| O17 | C16 | C18 | H181 | 173.6° | 175.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | S07 | 178.8° | 180.0° |
| C12 | C11 | N10 | H112 | 120.2° | 120.0° |
| C12 | C11 | N10 | H111 | 120.2° | 120.0° |
| C12 | C11 | N10 | C15 | 92.2° | 84.7° |
| C11 | C12 | C13 | H121 | 118.3° | 120.0° |
| C12 | C11 | N10 | S07 | 127.8° | 95.4° |
| C11 | C12 | C13 | C40 | 169.8° | 67.3° |
| C11 | C12 | C13 | H132 | 69.9° | 172.7° |
| C11 | C12 | C13 | H131 | 49.5° | 52.7° |
| C12 | C11 | H112 | H111 | 119.3° | 120.0° |
| C11 | C12 | C14 | H141 | 177.5° | 55.9° |
| C11 | C12 | C14 | H142 | 58.2° | 175.9° |
| C11 | N10 | C15 | C16 | 105.1° | 75.4° |
| C11 | N10 | C15 | S07 | 139.8° | 180.0° |
| N10 | C11 | C12 | C13 | 58.6° | 66.1° |
| C11 | N10 | S07 | C04 | 45.1° | 91.1° |
| C11 | N10 | S07 | O08 | 166.5° | 155.3° |
| C11 | N10 | S07 | O09 | 76.7° | 22.4° |
| C11 | N10 | C15 | H152 | 135.0° | 44.6° |
| C11 | N10 | C15 | H151 | 14.8° | 164.6° |
| N10 | C11 | H112 | H111 | 119.3° | 120.0° |
| N10 | C11 | C12 | H121 | 60.2° | 174.0° |
| C16 | C15 | N10 | H152 | 119.9° | 120.0° |
| C16 | C15 | N10 | H151 | 119.9° | 120.0° |
| C15 | C16 | C18 | H161 | 118.1° | 120.0° |
| C16 | C15 | N10 | S07 | 115.2° | 104.6° |
| C15 | C16 | C18 | C31 | 69.2° | 65.0° |
| C15 | C16 | C18 | N19 | 173.2° | 175.0° |
| C16 | C15 | H152 | H151 | 120.2° | 120.0° |
| C15 | C16 | C18 | H181 | 52.8° | 55.0° |
| C15 | C16 | O17 | H171 | 180.0° | 65.1° |
| N10 | C15 | C16 | C18 | 70.7° | 173.6° |
| C15 | N10 | S07 | C04 | 95.2° | 88.9° |
| C15 | N10 | S07 | O08 | 26.2° | 24.7° |
| C15 | N10 | S07 | O09 | 143.0° | 157.6° |
| N10 | C15 | H152 | H151 | 120.2° | 120.0° |
| C15 | N10 | C11 | H112 | 28.1° | 35.3° |
| C15 | N10 | C11 | H111 | 147.6° | 155.4° |
| N10 | C15 | C16 | H161 | 47.6° | 53.6° |
| C12 | C13 | C40 | H132 | 120.2° | 120.0° |
| C12 | C13 | C40 | H131 | 120.2° | 120.0° |
| C12 | C13 | H132 | H131 | 119.2° | 120.0° |
| C13 | C12 | C11 | H112 | 178.8° | 174.0° |
| C13 | C12 | C11 | H111 | 61.6° | 53.9° |
| C13 | C12 | C14 | H141 | 62.1° | 64.1° |
| C13 | C12 | C14 | H142 | 178.5° | 55.9° |
| C12 | C13 | C40 | H403 | 180.0° | 61.0° |
| C12 | C13 | C40 | H402 | 60.0° | 59.0° |
| C12 | C13 | C40 | H401 | 60.0° | 179.0° |
| C16 | C18 | C31 | N19 | 118.3° | 120.0° |
| C16 | C18 | C31 | H181 | 122.0° | 120.0° |
| C16 | C18 | N19 | H181 | 120.0° | 120.0° |
| C16 | C18 | C31 | C32 | 176.2° | 175.0° |
| C16 | C18 | N19 | C20 | 106.1° | 155.0° |
| C18 | C16 | C15 | H152 | 49.2° | 53.6° |
| C18 | C16 | C15 | H151 | 169.4° | 66.4° |
| C16 | C18 | C31 | H312 | 56.5° | 65.0° |
| C16 | C18 | C31 | H311 | 64.1° | 55.0° |
| C16 | C18 | N19 | H191 | 73.8° | 25.0° |
| C18 | C16 | O17 | H171 | 59.0° | 54.9° |
| C03 | C04 | S07 | N10 | 98.6° | 82.0° |
| C03 | C04 | S07 | O08 | 140.1° | 164.5° |
| C03 | C04 | S07 | O09 | 23.1° | 31.5° |
| C04 | C03 | C02 | H021 | 179.5° | 179.9° |
| C03 | C04 | C05 | H051 | 178.7° | 180.0° |
| C04 | S07 | N10 | O08 | 121.5° | 113.6° |
| C04 | S07 | N10 | O09 | 121.8° | 113.5° |
| C04 | S07 | O08 | O09 | 122.2° | 123.0° |
| S07 | C04 | C03 | H031 | 1.1° | 0.0° |
| S07 | C04 | C05 | H051 | 1.2° | 0.1° |
| N10 | S07 | O08 | O09 | 121.8° | 122.9° |
| S07 | N10 | C15 | H152 | 4.8° | 135.5° |
| S07 | N10 | C15 | H151 | 124.9° | 15.4° |
| S07 | N10 | C11 | H112 | 112.0° | 144.7° |
| S07 | N10 | C11 | H111 | 7.6° | 24.6° |
| C40 | C13 | H132 | H131 | 119.3° | 120.0° |
| C40 | C13 | C12 | H121 | 71.9° | 52.7° |
| C13 | C40 | H403 | H402 | 120.0° | 120.0° |
| C13 | C40 | H403 | H401 | 120.0° | 120.0° |
| C13 | C40 | H402 | H401 | 120.0° | 120.0° |
| C31 | C18 | N19 | H181 | 119.2° | 120.0° |
| C18 | C31 | C32 | H312 | 119.7° | 120.0° |
| C18 | C31 | C32 | H311 | 119.7° | 120.0° |
| C31 | C18 | N19 | C20 | 133.1° | 85.0° |
| C18 | C31 | C32 | C33 | 101.7° | 90.0° |
| C18 | C31 | C32 | C37 | 77.5° | 90.3° |
| C31 | C18 | C16 | H161 | 172.7° | 175.0° |
| C18 | C31 | H312 | H311 | 120.9° | 120.0° |
| C31 | C18 | N19 | H191 | 46.9° | 95.0° |
| N19 | C18 | C31 | C32 | 57.9° | 65.0° |
| C18 | N19 | C20 | H191 | 180.0° | 180.0° |
| C18 | N19 | C20 | O22 | 169.1° | 180.0° |
| C18 | N19 | C20 | O21 | 10.9° | 0.0° |
| N19 | C18 | C16 | H161 | 55.2° | 55.0° |
| N19 | C18 | C31 | H312 | 61.8° | 55.0° |
| N19 | C18 | C31 | H311 | 177.6° | 175.0° |
| C31 | C32 | C33 | C37 | 179.3° | 179.7° |
| C31 | C32 | C33 | C34 | 179.7° | 180.0° |
| C31 | C32 | C37 | C36 | 179.7° | 179.7° |
| C32 | C31 | C18 | H181 | 61.8° | 55.0° |
| C32 | C31 | H312 | H311 | 120.9° | 120.0° |
| C31 | C32 | C33 | H331 | 0.3° | 0.0° |
| C31 | C32 | C37 | H371 | 0.4° | 0.0° |
| N19 | C20 | O22 | O21 | 180.0° | 180.0° |
| N19 | C20 | O22 | C23 | 164.2° | 180.0° |
| C20 | N19 | C18 | H181 | 13.8° | 35.0° |
| C20 | O22 | C23 | C24 | 147.2° | 91.4° |
| C20 | O22 | C23 | C26 | 101.5° | 153.7° |
| C20 | O22 | C23 | H231 | 20.8° | 31.1° |
| O22 | C20 | N19 | H191 | 10.9° | 0.0° |
| O21 | C20 | O22 | C23 | 15.8° | 0.0° |
| O21 | C20 | N19 | H191 | 169.1° | 180.0° |
| C32 | C33 | C34 | H331 | 180.0° | 180.0° |
| C33 | C32 | C37 | C36 | 0.4° | 0.5° |
| C32 | C33 | C34 | C35 | 0.2° | 0.0° |
| C33 | C32 | C31 | H312 | 17.9° | 30.0° |
| C33 | C32 | C31 | H311 | 138.6° | 150.0° |
| C32 | C33 | C34 | H341 | 179.8° | 179.9° |
| C33 | C32 | C37 | H371 | 179.6° | 179.7° |
| C37 | C32 | C33 | C34 | 0.4° | 0.3° |
| C32 | C37 | C36 | H371 | 180.0° | 179.8° |
| C32 | C37 | C36 | C35 | 0.1° | 0.5° |
| C37 | C32 | C31 | H312 | 162.8° | 149.7° |
| C37 | C32 | C31 | H311 | 42.2° | 29.7° |
| C37 | C32 | C33 | H331 | 179.5° | 179.8° |
| C32 | C37 | C36 | H361 | 179.9° | 179.8° |
| O22 | C23 | C24 | O25 | 75.6° | 143.1° |
| O22 | C23 | C24 | C26 | 117.1° | 118.7° |
| O22 | C23 | C24 | H231 | 123.6° | 122.6° |
| O22 | C23 | C26 | H231 | 122.8° | 122.6° |
| O22 | C23 | C26 | C27 | 78.6° | 119.5° |
| O22 | C23 | C26 | C28 | 35.9° | 9.1° |
| O22 | C23 | C24 | H241 | 43.4° | 98.0° |
| O22 | C23 | C24 | H242 | 165.5° | 24.3° |
| O22 | C23 | C26 | H261 | 163.5° | 117.0° |
| C33 | C34 | C35 | H341 | 180.0° | 179.9° |
| C33 | C34 | C35 | C36 | 0.0° | 0.0° |
| C33 | C34 | C35 | H351 | 180.0° | 180.0° |
| C37 | C36 | C35 | C34 | 0.1° | 0.3° |
| C37 | C36 | C35 | H361 | 180.0° | 179.7° |
| C37 | C36 | C35 | H351 | 180.0° | 179.8° |
| O25 | C24 | C23 | H241 | 119.0° | 118.9° |
| O25 | C24 | C23 | H242 | 119.0° | 118.8° |
| O25 | C24 | C23 | C26 | 41.5° | 24.4° |
| C24 | O25 | C27 | O30 | 128.2° | 71.7° |
| C24 | O25 | C27 | C26 | 13.2° | 40.0° |
| O25 | C24 | H241 | H242 | 123.0° | 122.3° |
| O25 | C24 | C23 | H231 | 160.9° | 94.2° |
| C24 | O25 | C27 | H271 | 107.4° | 162.7° |
| C23 | C24 | O25 | C27 | 38.5° | 40.6° |
| C24 | C23 | C26 | H231 | 123.1° | 118.6° |
| C24 | C23 | C26 | C27 | 35.6° | 0.7° |
| C24 | C23 | C26 | C28 | 150.0° | 109.6° |
| C23 | C24 | H241 | H242 | 123.0° | 122.3° |
| C24 | C23 | C26 | H261 | 82.4° | 124.3° |
| O25 | C27 | C26 | C23 | 9.7° | 23.2° |
| O25 | C27 | O30 | C29 | 103.4° | 151.3° |
| O25 | C27 | O30 | C26 | 115.3° | 111.6° |
| O25 | C27 | O30 | H271 | 126.7° | 125.6° |
| O25 | C27 | C26 | H271 | 122.9° | 122.5° |
| O25 | C27 | C26 | C28 | 129.1° | 137.0° |
| C27 | O25 | C24 | H241 | 157.5° | 159.5° |
| C27 | O25 | C24 | H242 | 80.4° | 78.2° |
| O25 | C27 | C26 | H261 | 107.8° | 99.9° |
| C23 | C26 | C28 | C29 | 89.2° | 112.1° |
| C23 | C26 | C27 | O30 | 109.8° | 91.6° |
| C23 | C26 | C27 | C28 | 119.4° | 113.8° |
| C23 | C26 | C27 | H261 | 117.4° | 123.1° |
| C23 | C26 | C28 | H261 | 125.7° | 126.1° |
| C26 | C23 | C24 | H241 | 160.5° | 143.3° |
| C26 | C23 | C24 | H242 | 77.5° | 94.4° |
| C23 | C26 | C28 | H282 | 151.3° | 6.6° |
| C23 | C26 | C28 | H281 | 30.3° | 129.0° |
| C23 | C26 | C27 | H271 | 132.6° | 145.7° |
| O30 | C29 | C28 | H291 | 119.5° | 118.7° |
| O30 | C29 | C28 | H292 | 119.5° | 118.9° |
| C29 | O30 | C27 | C26 | 11.9° | 39.6° |
| O30 | C29 | C28 | C26 | 33.1° | 25.2° |
| O30 | C29 | C28 | H282 | 86.4° | 93.4° |
| O30 | C29 | C28 | H281 | 152.6° | 144.0° |
| C29 | O30 | C27 | H271 | 129.9° | 83.1° |
| O30 | C29 | H291 | H292 | 121.5° | 122.4° |
| C28 | C29 | O30 | C27 | 25.1° | 40.9° |
| C29 | C28 | C26 | C27 | 23.7° | 1.8° |
| C29 | C28 | C26 | H282 | 119.5° | 118.7° |
| C29 | C28 | C26 | H281 | 119.5° | 118.9° |
| C29 | C28 | C26 | H261 | 145.0° | 121.8° |
| C29 | C28 | H282 | H281 | 121.4° | 122.7° |
| C28 | C29 | H291 | H292 | 121.5° | 122.6° |
| O30 | C27 | C26 | H271 | 117.6° | 122.7° |
| O30 | C27 | C26 | C28 | 9.6° | 22.2° |
| O30 | C27 | C26 | H261 | 132.8° | 145.3° |
| C27 | O30 | C29 | H291 | 144.6° | 159.4° |
| C27 | O30 | C29 | H292 | 94.4° | 78.2° |
| C34 | C35 | C36 | H351 | 180.0° | 180.0° |
| C35 | C34 | C33 | H331 | 179.7° | 180.0° |
| C34 | C35 | C36 | H361 | 179.9° | 180.0° |
| C27 | C26 | C28 | H261 | 121.4° | 123.5° |
| C27 | C26 | C28 | H282 | 95.8° | 116.9° |
| C27 | C26 | C28 | H281 | 143.2° | 120.6° |
| C27 | C26 | C23 | H231 | 158.6° | 117.9° |
| C36 | C35 | C34 | H341 | 180.0° | 179.9° |
| C35 | C36 | C37 | H371 | 179.9° | 179.7° |
| C26 | C28 | H282 | H281 | 121.4° | 122.5° |
| C28 | C26 | C23 | H231 | 86.9° | 131.8° |
| C28 | C26 | C27 | H271 | 108.0° | 100.5° |
| C26 | C28 | C29 | H291 | 152.6° | 143.9° |
| C26 | C28 | C29 | H292 | 86.4° | 93.7° |
| H132 | C13 | C12 | H121 | 48.4° | 67.3° |
| H132 | C13 | C40 | H403 | 59.8° | 179.0° |
| H132 | C13 | C40 | H402 | 179.7° | 61.0° |
| H132 | C13 | C40 | H401 | 60.2° | 59.0° |
| H131 | C13 | C12 | H121 | 167.9° | 172.7° |
| H131 | C13 | C40 | H403 | 59.8° | 59.0° |
| H131 | C13 | C40 | H402 | 60.2° | 179.0° |
| H131 | C13 | C40 | H401 | 179.8° | 61.0° |
| H152 | C15 | C16 | H161 | 167.5° | 66.4° |
| H151 | C15 | C16 | H161 | 72.3° | 173.6° |
| H241 | C24 | C23 | H231 | 80.1° | 24.7° |
| H242 | C24 | C23 | H231 | 41.9° | 147.0° |
| H261 | C26 | C28 | H282 | 25.5° | 119.5° |
| H261 | C26 | C28 | H281 | 95.4° | 2.9° |
| H261 | C26 | C23 | H231 | 40.7° | 5.6° |
| H261 | C26 | C27 | H271 | 15.2° | 22.6° |
| H282 | C28 | C29 | H291 | 33.0° | 25.2° |
| H282 | C28 | C29 | H292 | 154.1° | 147.6° |
| H281 | C28 | C29 | H291 | 87.9° | 97.4° |
| H281 | C28 | C29 | H292 | 33.1° | 25.1° |
| H021 | C02 | C03 | H031 | 0.5° | 0.0° |
| H051 | C05 | C06 | H061 | 0.4° | 0.1° |
| H112 | C11 | C12 | H121 | 60.0° | 54.0° |
| H111 | C11 | C12 | H121 | 179.6° | 66.0° |
| H121 | C12 | C14 | H141 | 59.6° | 175.9° |
| H121 | C12 | C14 | H142 | 59.7° | 64.1° |
| H141 | C14 | C39 | H392 | 59.7° | 56.3° |
| H141 | C14 | C39 | H391 | 60.4° | 63.8° |
| H141 | C14 | C39 | H393 | 179.7° | 176.2° |
| H142 | C14 | C39 | H392 | 59.6° | 176.3° |
| H142 | C14 | C39 | H391 | 179.7° | 56.3° |
| H142 | C14 | C39 | H393 | 60.4° | 63.7° |
| H161 | C16 | C18 | H181 | 65.3° | 65.0° |
| H161 | C16 | O17 | H171 | 60.9° | 174.8° |
| H181 | C18 | C31 | H312 | 178.5° | 175.0° |
| H181 | C18 | C31 | H311 | 57.9° | 65.0° |
| H181 | C18 | N19 | H191 | 166.2° | 145.0° |
| H331 | C33 | C34 | H341 | 0.2° | 0.0° |
| H341 | C34 | C35 | H351 | 0.0° | 0.0° |
| H351 | C35 | C36 | H361 | 0.0° | 0.1° |
| H361 | C36 | C37 | H371 | 0.1° | 0.0° |
| H381 | C38 | C41 | H411 | 83.5° | 65.0° |
| H381 | C38 | O43 | H431 | 60.1° | 60.0° |
| H382 | C38 | C41 | H411 | 156.3° | 175.0° |
| H382 | C38 | O43 | H431 | 60.1° | 60.0° |
| H392 | C39 | H391 | H393 | 119.9° | 120.0° |
| H403 | C40 | H402 | H401 | 120.0° | 120.0° |
| H411 | C41 | O42 | H421 | 59.7° | 180.0° |
