8W4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.56Å | |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.48Å | |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C09 | C08 | doub | 1.34Å | 1.31Å | Aromatic |
| C09 | C13 | sing | 1.47Å | 1.44Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| C08 | N07 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.44Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | N17 | sing | 1.46Å | 1.38Å | |
| C18 | C26 | sing | 1.53Å | 1.52Å | |
| N07 | C12 | sing | 1.35Å | 1.44Å | Aromatic |
| N07 | C06 | sing | 1.48Å | 1.44Å | |
| N17 | C16 | sing | 1.35Å | 1.32Å | |
| O27 | C26 | sing | 1.43Å | 1.37Å | |
| C12 | C44 | doub | 1.41Å | 1.45Å | Aromatic |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| C06 | C03 | sing | 1.54Å | 1.40Å | |
| C15 | C16 | sing | 1.48Å | 1.44Å | |
| C15 | C43 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | O42 | doub | 1.22Å | 1.26Å | |
| C04 | C03 | sing | 1.53Å | 1.52Å | |
| O01 | S02 | doub | 1.42Å | 1.45Å | |
| C44 | C43 | sing | 1.37Å | 1.37Å | Aromatic |
| C44 | N45 | sing | 1.40Å | 1.32Å | |
| C03 | S02 | sing | 1.81Å | 1.71Å | |
| C03 | C05 | sing | 1.53Å | 1.58Å | |
| C28 | N29 | sing | 1.47Å | 1.46Å | |
| C28 | C40 | sing | 1.50Å | 1.60Å | |
| N29 | C30 | sing | 1.47Å | 1.45Å | |
| S02 | N45 | sing | 1.64Å | 1.70Å | |
| S02 | O47 | doub | 1.42Å | 1.40Å | |
| O41 | C40 | doub | 1.21Å | 1.18Å | |
| N45 | C46 | sing | 1.47Å | 1.48Å | |
| C40 | N32 | sing | 1.34Å | 1.40Å | |
| C36 | C35 | doub | 1.38Å | 1.37Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.42Å | Aromatic |
| C30 | C31 | sing | 1.53Å | 1.47Å | |
| C37 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| N32 | C31 | sing | 1.46Å | 1.45Å | |
| N32 | C33 | sing | 1.46Å | 1.49Å | |
| C34 | C33 | sing | 1.51Å | 1.45Å | |
| C34 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C38 | C39 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H053 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| O27 | H271 | sing | 0.97Å | 0.95Å | |
| N29 | H291 | sing | 1.01Å | 1.00Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.08Å | 1.08Å | |
| C36 | H361 | sing | 1.08Å | 1.08Å | |
| C37 | H371 | sing | 1.08Å | 1.08Å | |
| C38 | H381 | sing | 1.08Å | 1.08Å | |
| C39 | H391 | sing | 1.08Å | 1.08Å | |
| C43 | H431 | sing | 1.08Å | 1.08Å | |
| C46 | H463 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 116.0° | 109.5° |
| C11 | C10 | H102 | 107.8° | 109.6° |
| C11 | C10 | H101 | 107.8° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H111 | 109.5° | 109.4° |
| C23 | C22 | C21 | 122.4° | 120.0° |
| C22 | C23 | C24 | 117.6° | 120.0° |
| C22 | C23 | H231 | 121.2° | 120.0° |
| C23 | C22 | H221 | 118.8° | 120.0° |
| C22 | C21 | C20 | 123.0° | 120.0° |
| C22 | C21 | H211 | 118.5° | 120.0° |
| C21 | C22 | H221 | 118.8° | 120.0° |
| C23 | C24 | C25 | 119.4° | 120.0° |
| C24 | C23 | H231 | 121.2° | 120.0° |
| C23 | C24 | H241 | 120.3° | 120.0° |
| C21 | C20 | C25 | 114.1° | 120.0° |
| C21 | C20 | C19 | 122.6° | 120.0° |
| C20 | C21 | H211 | 118.5° | 120.0° |
| C10 | C09 | C08 | 128.3° | 126.6° |
| C10 | C09 | C13 | 123.9° | 126.5° |
| C09 | C10 | H102 | 107.8° | 109.5° |
| C09 | C10 | H101 | 107.8° | 109.4° |
| C24 | C25 | C20 | 123.4° | 120.0° |
| C25 | C24 | H241 | 120.3° | 120.0° |
| C24 | C25 | H251 | 118.3° | 120.0° |
| C25 | C20 | C19 | 123.3° | 120.0° |
| C20 | C25 | H251 | 118.3° | 120.0° |
| C20 | C19 | C18 | 116.2° | 109.5° |
| C20 | C19 | H192 | 107.7° | 109.5° |
| C20 | C19 | H191 | 107.8° | 109.5° |
| C08 | C09 | C13 | 107.8° | 106.9° |
| C09 | C08 | N07 | 114.0° | 110.1° |
| C09 | C08 | H081 | 123.0° | 124.9° |
| C09 | C13 | C14 | 136.8° | 135.2° |
| C09 | C13 | C12 | 106.1° | 104.9° |
| C19 | C18 | N17 | 105.9° | 109.5° |
| C19 | C18 | C26 | 115.1° | 109.5° |
| C18 | C19 | H192 | 107.8° | 109.5° |
| C18 | C19 | H191 | 107.7° | 109.4° |
| C19 | C18 | H181 | 106.1° | 109.4° |
| C08 | N07 | C12 | 105.1° | 108.4° |
| C08 | N07 | C06 | 123.0° | 122.5° |
| N07 | C08 | H081 | 123.0° | 125.0° |
| C14 | C13 | C12 | 117.0° | 119.8° |
| C13 | C14 | C15 | 125.1° | 119.7° |
| C13 | C14 | H141 | 117.5° | 120.1° |
| C13 | C12 | N07 | 107.0° | 109.1° |
| C13 | C12 | C44 | 119.3° | 119.7° |
| C14 | C15 | C16 | 120.8° | 119.8° |
| C14 | C15 | C43 | 116.3° | 120.3° |
| C15 | C14 | H141 | 117.5° | 120.1° |
| N17 | C18 | C26 | 114.7° | 109.5° |
| C18 | N17 | C16 | 132.8° | 120.0° |
| N17 | C18 | H181 | 108.1° | 109.5° |
| C18 | N17 | H171 | 113.6° | 120.1° |
| C18 | C26 | O27 | 104.3° | 109.5° |
| C18 | C26 | C28 | 117.1° | 109.5° |
| C26 | C18 | H181 | 106.4° | 109.4° |
| C18 | C26 | H261 | 108.4° | 109.4° |
| C12 | N07 | C06 | 131.8° | 128.9° |
| N07 | C12 | C44 | 133.6° | 131.3° |
| N07 | C06 | C03 | 124.8° | 109.8° |
| N07 | C06 | H062 | 105.5° | 109.3° |
| N07 | C06 | H061 | 105.5° | 109.5° |
| N17 | C16 | C15 | 128.1° | 120.0° |
| N17 | C16 | O42 | 115.0° | 120.0° |
| C16 | N17 | H171 | 113.6° | 120.0° |
| O27 | C26 | C28 | 107.9° | 109.5° |
| O27 | C26 | H261 | 110.6° | 109.5° |
| C26 | O27 | H271 | 109.5° | 114.0° |
| C12 | C44 | C43 | 118.3° | 120.0° |
| C12 | C44 | N45 | 114.4° | 117.0° |
| C26 | C28 | N29 | 107.1° | 109.4° |
| C26 | C28 | C40 | 106.6° | 109.4° |
| C26 | C28 | H281 | 108.4° | 109.3° |
| C28 | C26 | H261 | 108.4° | 109.5° |
| C06 | C03 | C04 | 105.5° | 109.1° |
| C06 | C03 | S02 | 114.7° | 111.2° |
| C06 | C03 | C05 | 110.5° | 109.2° |
| C03 | C06 | H062 | 105.5° | 109.4° |
| C03 | C06 | H061 | 105.5° | 109.4° |
| C16 | C15 | C43 | 122.5° | 119.9° |
| C15 | C16 | O42 | 116.1° | 120.0° |
| C15 | C43 | C44 | 123.8° | 120.2° |
| C15 | C43 | H431 | 118.1° | 120.0° |
| C04 | C03 | S02 | 111.0° | 109.2° |
| C04 | C03 | C05 | 100.5° | 109.1° |
| C03 | C04 | H043 | 109.5° | 109.4° |
| C03 | C04 | H041 | 109.5° | 109.5° |
| C03 | C04 | H042 | 109.5° | 109.4° |
| O01 | S02 | C03 | 105.5° | 110.0° |
| O01 | S02 | N45 | 107.5° | 103.6° |
| O01 | S02 | O47 | 115.8° | 120.5° |
| C43 | C44 | N45 | 126.3° | 123.0° |
| C44 | C43 | H431 | 118.1° | 119.9° |
| C44 | N45 | S02 | 121.7° | 120.4° |
| C44 | N45 | C46 | 123.5° | 119.8° |
| S02 | C03 | C05 | 113.4° | 109.1° |
| C03 | S02 | N45 | 110.7° | 108.4° |
| C03 | S02 | O47 | 107.1° | 109.9° |
| C03 | C05 | H051 | 109.5° | 109.5° |
| C03 | C05 | H053 | 109.5° | 109.4° |
| C03 | C05 | H052 | 109.5° | 109.5° |
| N29 | C28 | C40 | 117.4° | 110.0° |
| C28 | N29 | C30 | 110.7° | 110.2° |
| N29 | C28 | H281 | 109.3° | 109.4° |
| C28 | N29 | H291 | 109.2° | 111.0° |
| C28 | C40 | O41 | 124.1° | 118.6° |
| C28 | C40 | N32 | 114.7° | 122.8° |
| C40 | C28 | H281 | 107.6° | 109.4° |
| N29 | C30 | C31 | 112.8° | 108.7° |
| N29 | C30 | H302 | 108.6° | 109.6° |
| N29 | C30 | H301 | 108.6° | 109.7° |
| C30 | N29 | H291 | 109.2° | 111.0° |
| N45 | S02 | O47 | 110.2° | 103.6° |
| S02 | N45 | C46 | 114.3° | 119.8° |
| O41 | C40 | N32 | 121.2° | 118.5° |
| N45 | C46 | H463 | 109.5° | 109.4° |
| N45 | C46 | H462 | 109.4° | 109.5° |
| N45 | C46 | H461 | 109.5° | 109.5° |
| C40 | N32 | C31 | 123.2° | 122.9° |
| C40 | N32 | C33 | 120.4° | 118.5° |
| C35 | C36 | C37 | 124.3° | 120.0° |
| C36 | C35 | C34 | 118.6° | 120.0° |
| C36 | C35 | H351 | 120.7° | 120.0° |
| C35 | C36 | H361 | 117.9° | 120.0° |
| C36 | C37 | C38 | 117.1° | 120.0° |
| C37 | C36 | H361 | 117.8° | 120.0° |
| C36 | C37 | H371 | 121.4° | 120.0° |
| C35 | C34 | C33 | 118.3° | 120.0° |
| C35 | C34 | C39 | 116.7° | 120.0° |
| C34 | C35 | H351 | 120.7° | 120.0° |
| C30 | C31 | N32 | 115.0° | 110.0° |
| C30 | C31 | H311 | 108.0° | 109.4° |
| C30 | C31 | H312 | 108.1° | 109.4° |
| C31 | C30 | H302 | 108.6° | 109.6° |
| C31 | C30 | H301 | 108.6° | 109.6° |
| C37 | C38 | C39 | 118.8° | 120.0° |
| C38 | C37 | H371 | 121.4° | 119.9° |
| C37 | C38 | H381 | 120.6° | 120.0° |
| C31 | N32 | C33 | 116.3° | 118.6° |
| N32 | C31 | H311 | 108.1° | 109.4° |
| N32 | C31 | H312 | 108.1° | 109.3° |
| N32 | C33 | C34 | 108.6° | 109.5° |
| N32 | C33 | H332 | 109.7° | 109.5° |
| N32 | C33 | H331 | 109.7° | 109.5° |
| C33 | C34 | C39 | 124.8° | 120.0° |
| C34 | C33 | H332 | 109.7° | 109.5° |
| C34 | C33 | H331 | 109.7° | 109.4° |
| C34 | C39 | C38 | 124.3° | 120.0° |
| C34 | C39 | H391 | 117.9° | 120.0° |
| C39 | C38 | H381 | 120.6° | 120.0° |
| C38 | C39 | H391 | 117.8° | 120.0° |
| H311 | C31 | H312 | 109.5° | 109.3° |
| H302 | C30 | H301 | 109.4° | 109.6° |
| H102 | C10 | H101 | 109.5° | 109.4° |
| H113 | C11 | H112 | 109.5° | 109.5° |
| H113 | C11 | H111 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.4° |
| H192 | C19 | H191 | 109.5° | 109.5° |
| H043 | C04 | H041 | 109.5° | 109.5° |
| H043 | C04 | H042 | 109.4° | 109.4° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H051 | C05 | H053 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.4° | 109.5° |
| H053 | C05 | H052 | 109.5° | 109.4° |
| H062 | C06 | H061 | 109.4° | 109.4° |
| H332 | C33 | H331 | 109.5° | 109.5° |
| H463 | C46 | H462 | 109.5° | 109.5° |
| H463 | C46 | H461 | 109.5° | 109.5° |
| H462 | C46 | H461 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | H102 | 121.0° | 120.1° |
| C11 | C10 | C09 | H101 | 120.9° | 120.0° |
| C11 | C10 | C09 | C08 | 109.1° | 95.0° |
| C11 | C10 | C09 | C13 | 70.1° | 85.1° |
| C11 | C10 | H102 | H101 | 117.0° | 120.0° |
| C10 | C11 | H113 | H112 | 120.0° | 120.1° |
| C10 | C11 | H113 | H111 | 120.0° | 119.9° |
| C10 | C11 | H112 | H111 | 120.0° | 119.9° |
| C23 | C22 | C21 | H221 | 180.0° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 179.1° |
| C23 | C22 | C21 | C20 | 1.4° | 0.0° |
| C22 | C23 | C24 | C25 | 0.3° | 1.0° |
| C23 | C22 | C21 | H211 | 178.6° | 179.7° |
| C22 | C23 | C24 | H241 | 179.7° | 179.2° |
| C21 | C22 | C23 | C24 | 0.6° | 0.6° |
| C22 | C21 | C20 | H211 | 180.0° | 179.7° |
| C22 | C21 | C20 | C25 | 1.2° | 0.3° |
| C22 | C21 | C20 | C19 | 179.8° | 179.7° |
| C21 | C22 | C23 | H231 | 179.4° | 179.7° |
| C23 | C24 | C25 | H241 | 180.0° | 179.9° |
| C23 | C24 | C25 | C20 | 0.4° | 0.7° |
| C24 | C23 | C22 | H221 | 179.4° | 179.4° |
| C23 | C24 | C25 | H251 | 179.6° | 179.4° |
| C21 | C20 | C25 | C24 | 0.3° | 0.0° |
| C21 | C20 | C25 | C19 | 179.0° | 180.0° |
| C21 | C20 | C19 | C18 | 121.6° | 90.0° |
| C21 | C20 | C19 | H192 | 117.4° | 150.0° |
| C21 | C20 | C19 | H191 | 0.7° | 30.0° |
| C20 | C21 | C22 | H221 | 178.6° | 180.0° |
| C21 | C20 | C25 | H251 | 179.7° | 180.0° |
| C10 | C09 | C08 | C13 | 179.3° | 179.9° |
| C10 | C09 | C08 | N07 | 179.7° | 178.9° |
| C10 | C09 | C13 | C14 | 2.2° | 1.0° |
| C10 | C09 | C13 | C12 | 179.9° | 176.2° |
| C09 | C10 | H102 | H101 | 117.0° | 119.9° |
| C09 | C10 | C11 | H113 | 180.0° | 59.9° |
| C09 | C10 | C11 | H112 | 60.0° | 180.0° |
| C09 | C10 | C11 | H111 | 60.0° | 60.1° |
| C10 | C09 | C08 | H081 | 0.4° | 1.2° |
| C24 | C25 | C20 | H251 | 180.0° | 180.0° |
| C24 | C25 | C20 | C19 | 179.3° | 180.0° |
| C25 | C24 | C23 | H231 | 179.7° | 180.0° |
| C25 | C20 | C19 | C18 | 57.3° | 90.0° |
| C25 | C20 | C21 | H211 | 178.8° | 180.0° |
| C25 | C20 | C19 | H192 | 63.7° | 30.0° |
| C25 | C20 | C19 | H191 | 178.3° | 150.0° |
| C20 | C25 | C24 | H241 | 179.6° | 179.5° |
| C20 | C19 | C18 | H192 | 121.0° | 120.0° |
| C20 | C19 | C18 | H191 | 121.0° | 119.9° |
| C20 | C19 | C18 | N17 | 38.3° | 65.0° |
| C20 | C19 | C18 | C26 | 166.2° | 175.0° |
| C19 | C20 | C21 | H211 | 0.2° | 0.0° |
| C20 | C19 | H192 | H191 | 117.0° | 120.0° |
| C20 | C19 | C18 | H181 | 76.5° | 55.1° |
| C19 | C20 | C25 | H251 | 0.7° | 0.0° |
| C09 | C08 | N07 | H081 | 180.0° | 179.9° |
| C08 | C09 | C13 | C14 | 178.5° | 178.9° |
| C08 | C09 | C13 | C12 | 0.5° | 3.9° |
| C09 | C08 | N07 | C12 | 1.1° | 5.9° |
| C09 | C08 | N07 | C06 | 175.6° | 170.3° |
| C08 | C09 | C10 | H102 | 11.9° | 144.9° |
| C08 | C09 | C10 | H101 | 130.0° | 25.0° |
| C13 | C09 | C08 | N07 | 1.0° | 1.1° |
| C09 | C13 | C14 | C12 | 177.8° | 176.9° |
| C09 | C13 | C14 | C15 | 179.5° | 173.8° |
| C09 | C13 | C12 | N07 | 0.1° | 7.5° |
| C09 | C13 | C12 | C44 | 177.6° | 171.4° |
| C13 | C09 | C10 | H102 | 168.9° | 35.0° |
| C13 | C09 | C10 | H101 | 50.8° | 155.0° |
| C13 | C09 | C08 | H081 | 178.9° | 178.8° |
| C09 | C13 | C14 | H141 | 0.5° | 6.3° |
| C19 | C18 | N17 | C26 | 128.1° | 120.0° |
| C19 | C18 | N17 | H181 | 113.4° | 120.0° |
| C19 | C18 | C26 | H181 | 117.2° | 119.9° |
| C19 | C18 | N17 | C16 | 129.2° | 85.0° |
| C19 | C18 | C26 | O27 | 53.4° | 55.1° |
| C19 | C18 | C26 | C28 | 172.5° | 64.9° |
| C18 | C19 | H192 | H191 | 116.9° | 120.0° |
| C19 | C18 | C26 | H261 | 64.5° | 175.0° |
| C19 | C18 | N17 | H171 | 50.8° | 95.0° |
| C08 | N07 | C12 | C13 | 0.7° | 8.4° |
| C08 | N07 | C12 | C06 | 176.3° | 175.8° |
| C08 | N07 | C12 | C44 | 177.6° | 170.4° |
| C08 | N07 | C06 | C03 | 146.8° | 131.3° |
| C08 | N07 | C06 | H062 | 24.7° | 108.7° |
| C08 | N07 | C06 | H061 | 91.1° | 11.1° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C14 | C13 | C12 | N07 | 178.3° | 174.8° |
| C14 | C13 | C12 | C44 | 0.8° | 6.3° |
| C13 | C14 | C15 | C16 | 176.5° | 179.3° |
| C13 | C14 | C15 | C43 | 3.7° | 1.0° |
| C12 | C13 | C14 | C15 | 2.7° | 3.0° |
| C13 | C12 | N07 | C44 | 176.9° | 178.8° |
| C13 | C12 | N07 | C06 | 175.6° | 167.4° |
| C13 | C12 | C44 | C43 | 3.2° | 5.5° |
| C13 | C12 | C44 | N45 | 173.0° | 172.3° |
| C12 | C13 | C14 | H141 | 177.3° | 176.9° |
| C14 | C15 | C16 | N17 | 44.3° | 0.3° |
| C14 | C15 | C16 | C43 | 172.4° | 179.7° |
| C14 | C15 | C16 | O42 | 125.1° | 179.7° |
| C14 | C15 | C43 | C44 | 1.0° | 1.9° |
| C14 | C15 | C43 | H431 | 179.0° | 178.1° |
| N17 | C18 | C26 | H181 | 119.5° | 120.0° |
| C18 | N17 | C16 | H171 | 180.0° | 180.0° |
| N17 | C18 | C26 | O27 | 176.7° | 65.0° |
| N17 | C18 | C26 | C28 | 64.1° | 175.0° |
| C18 | N17 | C16 | C15 | 169.2° | 180.0° |
| C18 | N17 | C16 | O42 | 0.2° | 0.1° |
| N17 | C18 | C19 | H192 | 159.3° | 175.0° |
| N17 | C18 | C19 | H191 | 82.7° | 55.0° |
| N17 | C18 | C26 | H261 | 58.8° | 55.0° |
| C26 | C18 | N17 | C16 | 102.7° | 155.0° |
| C18 | C26 | O27 | C28 | 125.2° | 120.0° |
| C18 | C26 | O27 | H261 | 116.4° | 119.9° |
| C18 | C26 | C28 | H261 | 123.0° | 120.0° |
| C18 | C26 | C28 | N29 | 168.2° | 60.0° |
| C18 | C26 | C28 | C40 | 65.3° | 179.5° |
| C18 | C26 | C28 | H281 | 50.3° | 59.7° |
| C26 | C18 | C19 | H192 | 72.9° | 54.9° |
| C26 | C18 | C19 | H191 | 45.2° | 65.1° |
| C26 | C18 | N17 | H171 | 77.3° | 25.0° |
| C18 | C26 | O27 | H271 | 180.0° | 60.0° |
| C12 | N07 | C06 | C03 | 37.5° | 44.0° |
| N07 | C12 | C44 | C43 | 179.8° | 175.9° |
| N07 | C12 | C44 | N45 | 10.4° | 6.3° |
| C12 | N07 | C06 | H062 | 159.6° | 76.0° |
| C12 | N07 | C06 | H061 | 84.6° | 164.2° |
| C12 | N07 | C08 | H081 | 178.9° | 174.0° |
| C06 | N07 | C12 | C44 | 1.3° | 13.8° |
| N07 | C06 | C03 | H062 | 122.1° | 119.9° |
| N07 | C06 | C03 | H061 | 122.1° | 120.2° |
| N07 | C06 | C03 | C04 | 114.0° | 41.3° |
| N07 | C06 | C03 | S02 | 8.5° | 79.2° |
| N07 | C06 | C03 | C05 | 138.2° | 160.4° |
| N07 | C06 | H062 | H061 | 113.1° | 119.8° |
| C06 | N07 | C08 | H081 | 4.5° | 9.8° |
| N17 | C16 | C15 | O42 | 169.4° | 180.0° |
| N17 | C16 | C15 | C43 | 143.3° | 180.0° |
| C16 | N17 | C18 | H181 | 15.8° | 35.0° |
| O27 | C26 | C28 | H261 | 119.8° | 120.0° |
| O27 | C26 | C28 | N29 | 74.6° | 180.0° |
| O27 | C26 | C28 | C40 | 52.0° | 59.5° |
| O27 | C26 | C28 | H281 | 167.6° | 60.3° |
| O27 | C26 | C18 | H181 | 63.8° | 175.0° |
| C12 | C44 | C43 | C15 | 2.3° | 1.4° |
| C12 | C44 | C43 | N45 | 168.5° | 177.7° |
| C12 | C44 | N45 | S02 | 39.5° | 69.5° |
| C12 | C44 | N45 | C46 | 148.9° | 110.6° |
| C12 | C44 | C43 | H431 | 177.7° | 178.6° |
| C26 | C28 | N29 | C40 | 119.8° | 120.1° |
| C26 | C28 | N29 | H281 | 117.3° | 119.7° |
| C26 | C28 | C40 | H281 | 116.1° | 119.7° |
| C26 | C28 | N29 | C30 | 160.9° | 170.4° |
| C26 | C28 | C40 | O41 | 46.1° | 42.7° |
| C26 | C28 | C40 | N32 | 131.5° | 137.3° |
| C28 | C26 | C18 | H181 | 55.3° | 55.0° |
| C28 | C26 | O27 | H271 | 54.8° | 60.1° |
| C26 | C28 | N29 | H291 | 40.7° | 47.1° |
| C06 | C03 | C04 | S02 | 124.8° | 121.7° |
| C06 | C03 | C04 | C05 | 114.9° | 119.2° |
| C06 | C03 | S02 | O01 | 65.2° | 144.7° |
| C06 | C03 | S02 | C05 | 128.3° | 120.4° |
| C06 | C03 | S02 | N45 | 50.8° | 32.0° |
| C06 | C03 | S02 | O47 | 171.0° | 80.5° |
| C06 | C03 | C04 | H043 | 180.0° | 61.7° |
| C06 | C03 | C04 | H041 | 60.0° | 58.4° |
| C06 | C03 | C04 | H042 | 60.0° | 178.4° |
| C06 | C03 | C05 | H051 | 180.0° | 178.3° |
| C06 | C03 | C05 | H053 | 60.0° | 58.3° |
| C06 | C03 | C05 | H052 | 60.0° | 61.6° |
| C03 | C06 | H062 | H061 | 113.1° | 119.9° |
| C16 | C15 | C43 | C44 | 173.7° | 178.5° |
| C16 | C15 | C14 | H141 | 3.5° | 0.6° |
| C15 | C16 | N17 | H171 | 10.8° | 0.0° |
| C16 | C15 | C43 | H431 | 6.3° | 1.5° |
| C43 | C15 | C16 | O42 | 47.4° | 0.0° |
| C15 | C43 | C44 | H431 | 180.0° | 180.0° |
| C15 | C43 | C44 | N45 | 170.8° | 176.3° |
| C43 | C15 | C14 | H141 | 176.3° | 179.1° |
| O42 | C16 | N17 | H171 | 179.8° | 180.0° |
| C04 | C03 | S02 | O01 | 54.2° | 24.3° |
| C04 | C03 | S02 | C05 | 112.3° | 119.2° |
| C04 | C03 | S02 | N45 | 170.2° | 88.4° |
| C04 | C03 | S02 | O47 | 69.6° | 159.1° |
| C03 | C04 | H043 | H041 | 120.0° | 120.0° |
| C03 | C04 | H043 | H042 | 120.0° | 119.9° |
| C03 | C04 | H041 | H042 | 120.0° | 120.0° |
| C04 | C03 | C05 | H051 | 69.0° | 59.2° |
| C04 | C03 | C05 | H053 | 51.0° | 60.8° |
| C04 | C03 | C05 | H052 | 171.0° | 179.2° |
| C04 | C03 | C06 | H062 | 8.1° | 161.2° |
| C04 | C03 | C06 | H061 | 123.9° | 79.0° |
| O01 | S02 | N45 | C44 | 29.1° | 63.2° |
| O01 | S02 | C03 | N45 | 116.0° | 112.6° |
| O01 | S02 | C03 | O47 | 123.9° | 134.8° |
| O01 | S02 | C03 | C05 | 166.5° | 94.9° |
| O01 | S02 | N45 | O47 | 127.0° | 126.5° |
| O01 | S02 | N45 | C46 | 143.2° | 116.7° |
| C43 | C44 | N45 | S02 | 129.3° | 112.8° |
| C43 | C44 | N45 | C46 | 42.2° | 67.1° |
| C44 | N45 | S02 | C03 | 85.7° | 53.6° |
| C44 | N45 | S02 | C46 | 172.3° | 179.9° |
| C44 | N45 | S02 | O47 | 156.1° | 170.3° |
| N45 | C44 | C43 | H431 | 9.2° | 3.8° |
| C44 | N45 | C46 | H463 | 172.1° | 90.1° |
| C44 | N45 | C46 | H462 | 67.9° | 30.0° |
| C44 | N45 | C46 | H461 | 52.1° | 149.9° |
| C03 | S02 | N45 | O47 | 118.2° | 116.7° |
| C03 | S02 | N45 | C46 | 102.1° | 126.5° |
| S02 | C03 | C04 | H043 | 55.2° | 60.0° |
| S02 | C03 | C04 | H041 | 64.8° | 180.0° |
| S02 | C03 | C04 | H042 | 175.2° | 60.0° |
| S02 | C03 | C05 | H051 | 49.5° | 60.0° |
| S02 | C03 | C05 | H053 | 169.5° | 180.0° |
| S02 | C03 | C05 | H052 | 70.5° | 60.1° |
| S02 | C03 | C06 | H062 | 130.5° | 40.7° |
| S02 | C03 | C06 | H061 | 113.6° | 160.6° |
| C05 | C03 | S02 | N45 | 77.5° | 152.5° |
| C05 | C03 | S02 | O47 | 42.6° | 39.9° |
| C05 | C03 | C04 | H043 | 65.1° | 179.1° |
| C05 | C03 | C04 | H041 | 174.9° | 60.8° |
| C05 | C03 | C04 | H042 | 54.9° | 59.2° |
| C03 | C05 | H051 | H053 | 120.0° | 120.0° |
| C03 | C05 | H051 | H052 | 120.0° | 120.1° |
| C03 | C05 | H053 | H052 | 120.0° | 120.0° |
| C05 | C03 | C06 | H062 | 99.7° | 79.7° |
| C05 | C03 | C06 | H061 | 16.1° | 40.2° |
| N29 | C28 | C40 | H281 | 123.8° | 120.2° |
| C28 | N29 | C30 | H291 | 120.2° | 123.4° |
| N29 | C28 | C40 | O41 | 166.2° | 162.8° |
| N29 | C28 | C40 | N32 | 11.4° | 17.2° |
| C28 | N29 | C30 | C31 | 59.6° | 69.0° |
| C28 | N29 | C30 | H302 | 179.9° | 50.8° |
| C28 | N29 | C30 | H301 | 60.9° | 171.1° |
| N29 | C28 | C26 | H261 | 45.2° | 60.0° |
| C40 | C28 | N29 | C30 | 41.1° | 50.3° |
| C28 | C40 | O41 | N32 | 177.5° | 180.0° |
| C28 | C40 | N32 | C31 | 1.3° | 1.7° |
| C28 | C40 | N32 | C33 | 178.2° | 178.3° |
| C40 | C28 | C26 | H261 | 171.7° | 60.5° |
| C40 | C28 | N29 | H291 | 79.1° | 73.1° |
| N29 | C30 | C31 | H302 | 120.5° | 119.7° |
| N29 | C30 | C31 | H301 | 120.5° | 119.9° |
| N29 | C30 | C31 | N32 | 47.9° | 50.2° |
| N29 | C30 | C31 | H311 | 72.9° | 69.9° |
| N29 | C30 | C31 | H312 | 168.7° | 170.3° |
| N29 | C30 | H302 | H301 | 118.5° | 120.4° |
| C30 | N29 | C28 | H281 | 81.8° | 69.9° |
| S02 | N45 | C46 | H463 | 0.0° | 90.0° |
| S02 | N45 | C46 | H462 | 120.0° | 150.0° |
| S02 | N45 | C46 | H461 | 120.0° | 30.0° |
| O47 | S02 | N45 | C46 | 16.2° | 9.8° |
| O41 | C40 | N32 | C31 | 179.0° | 178.3° |
| O41 | C40 | N32 | C33 | 0.5° | 1.7° |
| O41 | C40 | C28 | H281 | 70.0° | 77.0° |
| N45 | C46 | H463 | H462 | 120.0° | 120.0° |
| N45 | C46 | H463 | H461 | 120.0° | 120.0° |
| N45 | C46 | H462 | H461 | 120.0° | 120.0° |
| C40 | N32 | C31 | C30 | 16.7° | 18.1° |
| C40 | N32 | C31 | C33 | 179.5° | 180.0° |
| C40 | N32 | C33 | C34 | 115.4° | 90.0° |
| C40 | N32 | C31 | H311 | 104.1° | 102.1° |
| C40 | N32 | C31 | H312 | 137.5° | 138.3° |
| N32 | C40 | C28 | H281 | 112.4° | 103.0° |
| C40 | N32 | C33 | H332 | 124.8° | 30.0° |
| C40 | N32 | C33 | H331 | 4.5° | 150.1° |
| C35 | C36 | C37 | H361 | 180.0° | 180.0° |
| C36 | C35 | C34 | H351 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 0.3° | 0.0° |
| C36 | C35 | C34 | C33 | 177.5° | 180.0° |
| C36 | C35 | C34 | C39 | 2.2° | 0.3° |
| C35 | C36 | C37 | H371 | 179.7° | 179.9° |
| C37 | C36 | C35 | C34 | 0.7° | 0.1° |
| C36 | C37 | C38 | H371 | 180.0° | 179.9° |
| C36 | C37 | C38 | C39 | 0.2° | 0.2° |
| C37 | C36 | C35 | H351 | 179.3° | 180.0° |
| C36 | C37 | C38 | H381 | 179.8° | 180.0° |
| C35 | C34 | C33 | N32 | 75.8° | 89.7° |
| C35 | C34 | C33 | C39 | 174.9° | 179.7° |
| C35 | C34 | C39 | C38 | 2.9° | 0.6° |
| C35 | C34 | C33 | H332 | 164.3° | 150.3° |
| C35 | C34 | C33 | H331 | 44.0° | 30.3° |
| C34 | C35 | C36 | H361 | 179.3° | 180.0° |
| C35 | C34 | C39 | H391 | 177.1° | 179.7° |
| C30 | C31 | N32 | H311 | 120.8° | 120.2° |
| C30 | C31 | N32 | H312 | 120.8° | 120.1° |
| C30 | C31 | N32 | C33 | 163.8° | 161.9° |
| C30 | C31 | H311 | H312 | 117.5° | 119.8° |
| C31 | C30 | H302 | H301 | 118.4° | 120.4° |
| C31 | C30 | N29 | H291 | 60.6° | 54.4° |
| C37 | C38 | C39 | C34 | 1.9° | 0.5° |
| C37 | C38 | C39 | H381 | 180.0° | 179.8° |
| C38 | C37 | C36 | H361 | 179.7° | 180.0° |
| C37 | C38 | C39 | H391 | 178.1° | 179.7° |
| C31 | N32 | C33 | C34 | 64.1° | 90.0° |
| N32 | C31 | H311 | H312 | 117.5° | 119.7° |
| N32 | C31 | C30 | H302 | 168.4° | 69.5° |
| N32 | C31 | C30 | H301 | 72.6° | 170.2° |
| C31 | N32 | C33 | H332 | 55.7° | 150.0° |
| C31 | N32 | C33 | H331 | 176.0° | 29.9° |
| N32 | C33 | C34 | H332 | 119.8° | 120.1° |
| N32 | C33 | C34 | H331 | 119.9° | 119.9° |
| N32 | C33 | C34 | C39 | 99.1° | 90.0° |
| C33 | N32 | C31 | H311 | 75.4° | 77.9° |
| C33 | N32 | C31 | H312 | 43.0° | 41.7° |
| N32 | C33 | H332 | H331 | 120.4° | 120.0° |
| C33 | C34 | C39 | C38 | 177.9° | 179.7° |
| C34 | C33 | H332 | H331 | 120.4° | 120.0° |
| C33 | C34 | C35 | H351 | 2.5° | 0.0° |
| C33 | C34 | C39 | H391 | 2.1° | 0.0° |
| C34 | C39 | C38 | H391 | 180.0° | 179.8° |
| C39 | C34 | C33 | H332 | 20.8° | 30.0° |
| C39 | C34 | C33 | H331 | 141.1° | 150.0° |
| C39 | C34 | C35 | H351 | 177.8° | 179.7° |
| C34 | C39 | C38 | H381 | 178.1° | 179.7° |
| C39 | C38 | C37 | H371 | 179.8° | 179.8° |
| H211 | C21 | C22 | H221 | 1.4° | 0.3° |
| H231 | C23 | C24 | H241 | 0.3° | 0.1° |
| H231 | C23 | C22 | H221 | 0.6° | 0.3° |
| H311 | C31 | C30 | H302 | 47.7° | 170.4° |
| H311 | C31 | C30 | H301 | 166.6° | 50.0° |
| H312 | C31 | C30 | H302 | 70.7° | 50.6° |
| H312 | C31 | C30 | H301 | 48.2° | 69.7° |
| H302 | C30 | N29 | H291 | 59.9° | 174.1° |
| H301 | C30 | N29 | H291 | 178.9° | 65.5° |
| H281 | C28 | C26 | H261 | 72.7° | 179.7° |
| H281 | C28 | N29 | H291 | 158.0° | 166.7° |
| H102 | C10 | C11 | H113 | 59.0° | 180.0° |
| H102 | C10 | C11 | H112 | 60.9° | 59.9° |
| H102 | C10 | C11 | H111 | 179.0° | 60.0° |
| H101 | C10 | C11 | H113 | 59.1° | 60.0° |
| H101 | C10 | C11 | H112 | 179.1° | 60.1° |
| H101 | C10 | C11 | H111 | 60.9° | 180.0° |
| H113 | C11 | H112 | H111 | 120.0° | 120.0° |
| H192 | C19 | C18 | H181 | 44.5° | 65.0° |
| H191 | C19 | C18 | H181 | 162.5° | 175.0° |
| H181 | C18 | C26 | H261 | 178.3° | 65.0° |
| H181 | C18 | N17 | H171 | 164.2° | 145.0° |
| H241 | C24 | C25 | H251 | 0.4° | 0.5° |
| H261 | C26 | O27 | H271 | 63.6° | 179.9° |
| H043 | C04 | H041 | H042 | 120.0° | 120.0° |
| H051 | C05 | H053 | H052 | 120.0° | 120.0° |
| H351 | C35 | C36 | H361 | 0.7° | 0.0° |
| H361 | C36 | C37 | H371 | 0.3° | 0.1° |
| H371 | C37 | C38 | H381 | 0.2° | 0.1° |
| H381 | C38 | C39 | H391 | 2.0° | 0.0° |
| H463 | C46 | H462 | H461 | 120.0° | 120.0° |
