EQG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C05 | sing | 1.53Å | 1.50Å | |
| C10 | C09 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.58Å | |
| C13 | C28 | sing | 1.53Å | 1.58Å | |
| C13 | N12 | sing | 1.47Å | 1.42Å | |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | N18 | sing | 1.35Å | 1.41Å | |
| C17 | O27 | doub | 1.21Å | 1.23Å | |
| C14 | O15 | sing | 1.43Å | 1.38Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C20 | C19 | sing | 1.53Å | 1.56Å | |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | N03 | sing | 1.35Å | 1.37Å | |
| C02 | O01 | doub | 1.21Å | 1.23Å | |
| C02 | C33 | sing | 1.51Å | 1.52Å | |
| C04 | C11 | sing | 1.51Å | 1.52Å | |
| C04 | C05 | sing | 1.53Å | 1.60Å | |
| C04 | N03 | sing | 1.46Å | 1.43Å | |
| C05 | C06 | sing | 1.53Å | 1.47Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C11 | N12 | sing | 1.35Å | 1.37Å | |
| C11 | O32 | doub | 1.21Å | 1.23Å | |
| C19 | N18 | sing | 1.47Å | 1.45Å | |
| C28 | C29 | sing | 1.53Å | 1.56Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C29 | C31 | sing | 1.53Å | 1.49Å | |
| C33 | C34 | sing | 1.53Å | 1.53Å | |
| C33 | N41 | sing | 1.47Å | 1.39Å | |
| C34 | C35 | sing | 1.53Å | 1.54Å | |
| C35 | O36 | sing | 1.43Å | 1.44Å | |
| C38 | N40 | sing | 1.38Å | 1.29Å | |
| C38 | N37 | sing | 1.38Å | 1.48Å | |
| C38 | N39 | doub | 1.30Å | 1.37Å | |
| C42 | N41 | sing | 1.35Å | 1.36Å | |
| C42 | O43 | sing | 1.35Å | 1.35Å | |
| C42 | O51 | doub | 1.22Å | 1.22Å | |
| C44 | O43 | sing | 1.45Å | 1.43Å | |
| C44 | C45 | sing | 1.51Å | 1.49Å | |
| C45 | C50 | doub | 1.38Å | 1.41Å | Aromatic |
| C45 | C46 | sing | 1.38Å | 1.40Å | Aromatic |
| C46 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| C47 | C48 | sing | 1.38Å | 1.38Å | Aromatic |
| C48 | C49 | doub | 1.38Å | 1.41Å | Aromatic |
| C49 | C50 | sing | 1.38Å | 1.38Å | Aromatic |
| N37 | O36 | sing | 1.42Å | 1.38Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.08Å | 1.08Å | |
| C47 | H471 | sing | 1.08Å | 1.08Å | |
| C48 | H481 | sing | 1.08Å | 1.08Å | |
| C49 | H491 | sing | 1.08Å | 1.08Å | |
| C50 | H501 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N37 | H371 | sing | 0.97Å | 1.00Å | |
| N39 | H391 | sing | 0.97Å | 1.00Å | |
| N40 | H401 | sing | 0.97Å | 1.00Å | |
| N40 | H1 | sing | 0.97Å | 1.00Å | |
| N41 | H411 | sing | 0.97Å | 1.00Å | |
| O15 | H151 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C10 | C09 | 110.5° | 109.5° |
| C10 | C05 | C04 | 115.1° | 109.5° |
| C10 | C05 | C06 | 109.8° | 109.5° |
| C05 | C10 | H102 | 109.2° | 109.4° |
| C05 | C10 | H101 | 109.2° | 109.4° |
| C10 | C05 | H051 | 106.0° | 109.5° |
| C10 | C09 | C08 | 113.7° | 109.5° |
| C09 | C10 | H102 | 109.2° | 109.5° |
| C09 | C10 | H101 | 109.2° | 109.5° |
| C10 | C09 | H092 | 108.4° | 109.5° |
| C10 | C09 | H091 | 108.4° | 109.4° |
| C14 | C13 | C28 | 109.9° | 109.5° |
| C14 | C13 | N12 | 110.6° | 109.5° |
| C13 | C14 | C16 | 111.2° | 109.5° |
| C13 | C14 | O15 | 111.1° | 109.5° |
| C14 | C13 | H131 | 108.5° | 109.5° |
| C13 | C14 | H141 | 104.9° | 109.4° |
| C28 | C13 | N12 | 108.6° | 109.4° |
| C13 | C28 | C29 | 115.3° | 109.4° |
| C28 | C13 | H131 | 108.6° | 109.5° |
| C13 | C28 | H281 | 108.0° | 109.5° |
| C13 | C28 | H282 | 108.0° | 109.5° |
| C13 | N12 | C11 | 124.8° | 120.0° |
| N12 | C13 | H131 | 110.6° | 109.5° |
| C13 | N12 | H121 | 117.6° | 120.0° |
| C14 | C16 | C17 | 111.1° | 109.4° |
| C16 | C14 | O15 | 116.3° | 109.5° |
| C14 | C16 | H161 | 109.1° | 109.5° |
| C14 | C16 | H162 | 109.0° | 109.5° |
| C16 | C14 | H141 | 105.4° | 109.5° |
| C16 | C17 | N18 | 121.3° | 119.9° |
| C16 | C17 | O27 | 121.7° | 120.0° |
| C17 | C16 | H161 | 109.1° | 109.5° |
| C17 | C16 | H162 | 109.1° | 109.5° |
| N18 | C17 | O27 | 116.9° | 120.0° |
| C17 | N18 | C19 | 131.3° | 120.0° |
| C17 | N18 | H181 | 114.3° | 120.0° |
| O15 | C14 | H141 | 107.1° | 109.5° |
| C14 | O15 | H151 | 109.5° | 114.0° |
| C21 | C20 | C19 | 115.6° | 109.4° |
| C20 | C21 | C22 | 120.8° | 120.0° |
| C20 | C21 | C26 | 120.7° | 120.0° |
| C21 | C20 | H201 | 107.9° | 109.5° |
| C21 | C20 | H202 | 107.9° | 109.4° |
| C20 | C19 | N18 | 113.5° | 109.4° |
| C19 | C20 | H201 | 107.9° | 109.5° |
| C19 | C20 | H202 | 107.9° | 109.5° |
| C20 | C19 | H191 | 108.5° | 109.5° |
| C20 | C19 | H192 | 108.5° | 109.5° |
| C21 | C22 | C23 | 120.6° | 119.9° |
| C22 | C21 | C26 | 118.5° | 120.1° |
| C21 | C22 | H221 | 119.7° | 120.0° |
| C22 | C23 | C24 | 120.4° | 120.0° |
| C23 | C22 | H221 | 119.7° | 120.0° |
| C22 | C23 | H231 | 119.8° | 120.0° |
| C21 | C26 | C25 | 120.7° | 120.0° |
| C21 | C26 | H261 | 119.7° | 120.0° |
| C26 | C25 | C24 | 120.3° | 120.0° |
| C25 | C26 | H261 | 119.7° | 120.0° |
| C26 | C25 | H251 | 119.9° | 120.0° |
| C25 | C24 | C23 | 119.4° | 120.0° |
| C24 | C25 | H251 | 119.8° | 120.0° |
| C25 | C24 | H241 | 120.3° | 120.0° |
| C23 | C24 | H241 | 120.3° | 120.0° |
| C24 | C23 | H231 | 119.8° | 120.0° |
| N03 | C02 | O01 | 122.3° | 120.0° |
| N03 | C02 | C33 | 116.5° | 120.0° |
| C02 | N03 | C04 | 119.4° | 120.0° |
| C02 | N03 | H031 | 120.3° | 120.0° |
| O01 | C02 | C33 | 121.2° | 120.0° |
| C02 | C33 | C34 | 102.7° | 109.5° |
| C02 | C33 | N41 | 107.4° | 109.5° |
| C02 | C33 | H331 | 111.1° | 109.5° |
| C11 | C04 | C05 | 116.5° | 109.5° |
| C11 | C04 | N03 | 107.0° | 109.5° |
| C04 | C11 | N12 | 112.8° | 120.0° |
| C04 | C11 | O32 | 124.0° | 120.0° |
| C11 | C04 | H041 | 103.7° | 109.4° |
| C05 | C04 | N03 | 120.1° | 109.5° |
| C04 | C05 | C06 | 113.9° | 109.5° |
| C05 | C04 | H041 | 102.9° | 109.5° |
| C04 | C05 | H051 | 104.9° | 109.5° |
| N03 | C04 | H041 | 104.6° | 109.5° |
| C04 | N03 | H031 | 120.3° | 120.0° |
| C05 | C06 | C07 | 108.6° | 109.5° |
| C06 | C05 | H051 | 106.3° | 109.5° |
| C05 | C06 | H061 | 109.7° | 109.5° |
| C05 | C06 | H062 | 109.7° | 109.5° |
| C06 | C07 | C08 | 111.0° | 109.5° |
| C07 | C06 | H061 | 109.7° | 109.4° |
| C07 | C06 | H062 | 109.7° | 109.5° |
| C06 | C07 | H071 | 109.1° | 109.5° |
| C06 | C07 | H072 | 109.1° | 109.5° |
| C07 | C08 | C09 | 110.8° | 109.5° |
| C08 | C07 | H071 | 109.1° | 109.5° |
| C08 | C07 | H072 | 109.1° | 109.5° |
| C07 | C08 | H081 | 109.1° | 109.5° |
| C07 | C08 | H082 | 109.1° | 109.5° |
| C09 | C08 | H081 | 109.1° | 109.5° |
| C09 | C08 | H082 | 109.1° | 109.5° |
| C08 | C09 | H092 | 108.4° | 109.5° |
| C08 | C09 | H091 | 108.4° | 109.5° |
| N12 | C11 | O32 | 123.2° | 120.0° |
| C11 | N12 | H121 | 117.6° | 120.0° |
| N18 | C19 | H191 | 108.5° | 109.5° |
| N18 | C19 | H192 | 108.4° | 109.5° |
| C19 | N18 | H181 | 114.3° | 120.0° |
| C28 | C29 | C30 | 112.1° | 109.4° |
| C28 | C29 | C31 | 111.9° | 109.4° |
| C29 | C28 | H281 | 108.0° | 109.5° |
| C29 | C28 | H282 | 108.0° | 109.4° |
| C28 | C29 | H291 | 108.2° | 109.5° |
| C30 | C29 | C31 | 106.7° | 109.5° |
| C30 | C29 | H291 | 108.7° | 109.5° |
| C29 | C30 | H301 | 109.5° | 109.5° |
| C29 | C30 | H303 | 109.5° | 109.5° |
| C29 | C30 | H302 | 109.5° | 109.4° |
| C31 | C29 | H291 | 109.1° | 109.5° |
| C29 | C31 | H311 | 109.5° | 109.5° |
| C29 | C31 | H313 | 109.5° | 109.5° |
| C29 | C31 | H312 | 109.5° | 109.4° |
| C34 | C33 | N41 | 110.9° | 109.5° |
| C33 | C34 | C35 | 117.0° | 109.5° |
| C34 | C33 | H331 | 110.9° | 109.5° |
| C33 | C34 | H342 | 107.6° | 109.5° |
| C33 | C34 | H341 | 107.6° | 109.4° |
| C33 | N41 | C42 | 119.0° | 120.0° |
| N41 | C33 | H331 | 113.2° | 109.4° |
| C33 | N41 | H411 | 120.5° | 120.0° |
| C34 | C35 | O36 | 113.9° | 109.5° |
| C35 | C34 | H342 | 107.5° | 109.5° |
| C35 | C34 | H341 | 107.5° | 109.4° |
| C34 | C35 | H352 | 108.3° | 109.5° |
| C34 | C35 | H351 | 108.4° | 109.5° |
| C35 | O36 | N37 | 115.1° | 114.0° |
| O36 | C35 | H352 | 108.4° | 109.5° |
| O36 | C35 | H351 | 108.4° | 109.4° |
| N40 | C38 | N37 | 126.8° | 120.0° |
| N40 | C38 | N39 | 119.1° | 120.0° |
| C38 | N40 | H401 | 120.0° | 120.0° |
| C38 | N40 | H1 | 120.0° | 120.0° |
| N37 | C38 | N39 | 114.1° | 120.0° |
| C38 | N37 | O36 | 123.8° | 120.0° |
| C38 | N37 | H371 | 118.1° | 120.0° |
| C38 | N39 | H391 | 112.0° | 120.0° |
| N41 | C42 | O43 | 115.7° | 120.0° |
| N41 | C42 | O51 | 119.7° | 120.0° |
| C42 | N41 | H411 | 120.5° | 120.0° |
| O43 | C42 | O51 | 124.6° | 120.0° |
| C42 | O43 | C44 | 116.9° | 117.0° |
| O43 | C44 | C45 | 109.5° | 109.5° |
| O43 | C44 | H441 | 109.5° | 109.5° |
| O43 | C44 | H442 | 109.5° | 109.5° |
| C44 | C45 | C50 | 120.2° | 120.0° |
| C44 | C45 | C46 | 119.7° | 120.0° |
| C45 | C44 | H441 | 109.5° | 109.4° |
| C45 | C44 | H442 | 109.5° | 109.5° |
| C50 | C45 | C46 | 120.1° | 120.0° |
| C45 | C50 | C49 | 119.5° | 120.0° |
| C45 | C50 | H501 | 120.3° | 120.0° |
| C45 | C46 | C47 | 119.9° | 120.0° |
| C45 | C46 | H461 | 120.0° | 120.0° |
| C46 | C47 | C48 | 120.0° | 120.0° |
| C47 | C46 | H461 | 120.0° | 120.0° |
| C46 | C47 | H471 | 120.0° | 120.0° |
| C47 | C48 | C49 | 120.4° | 120.0° |
| C48 | C47 | H471 | 120.0° | 120.1° |
| C47 | C48 | H481 | 119.8° | 120.0° |
| C48 | C49 | C50 | 120.0° | 120.0° |
| C49 | C48 | H481 | 119.8° | 120.0° |
| C48 | C49 | H491 | 120.0° | 120.0° |
| C50 | C49 | H491 | 120.0° | 120.0° |
| C49 | C50 | H501 | 120.2° | 120.0° |
| O36 | N37 | H371 | 118.1° | 120.0° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.4° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H081 | C08 | H082 | 109.4° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H301 | C30 | H303 | 109.5° | 109.5° |
| H301 | C30 | H302 | 109.4° | 109.5° |
| H303 | C30 | H302 | 109.4° | 109.5° |
| H311 | C31 | H313 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.4° |
| H313 | C31 | H312 | 109.4° | 109.5° |
| H342 | C34 | H341 | 109.5° | 109.5° |
| H352 | C35 | H351 | 109.5° | 109.4° |
| H441 | C44 | H442 | 109.5° | 109.5° |
| H401 | N40 | H1 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C10 | C09 | H102 | 120.2° | 120.0° |
| C05 | C10 | C09 | H101 | 120.2° | 120.0° |
| C10 | C05 | C04 | C11 | 11.5° | 60.0° |
| C10 | C05 | C04 | C06 | 128.1° | 120.0° |
| C10 | C05 | C04 | H051 | 116.0° | 120.0° |
| C10 | C05 | C04 | N03 | 143.3° | 60.0° |
| C10 | C05 | C06 | H051 | 114.2° | 120.0° |
| C10 | C05 | C06 | C07 | 66.2° | 60.0° |
| C05 | C10 | C09 | C08 | 49.8° | 60.0° |
| C05 | C10 | H102 | H101 | 119.5° | 119.9° |
| C10 | C05 | C04 | H041 | 101.2° | 180.0° |
| C10 | C05 | C06 | H061 | 174.0° | 180.0° |
| C10 | C05 | C06 | H062 | 53.7° | 60.0° |
| C05 | C10 | C09 | H092 | 170.4° | 60.0° |
| C05 | C10 | C09 | H091 | 70.9° | 180.0° |
| C09 | C10 | C05 | C04 | 170.0° | NaN° |
| C09 | C10 | C05 | C06 | 59.8° | 60.0° |
| C10 | C09 | C08 | C07 | 46.0° | 60.0° |
| C10 | C09 | C08 | H092 | 120.6° | 120.0° |
| C10 | C09 | C08 | H091 | 120.6° | 119.9° |
| C09 | C10 | H102 | H101 | 119.5° | 120.1° |
| C09 | C10 | C05 | H051 | 54.6° | 60.0° |
| C10 | C09 | C08 | H081 | 166.3° | 60.0° |
| C10 | C09 | C08 | H082 | 74.2° | 180.0° |
| C10 | C09 | H092 | H091 | 118.1° | 119.9° |
| C14 | C13 | C28 | N12 | 121.1° | 120.0° |
| C14 | C13 | C28 | H131 | 118.5° | 120.0° |
| C14 | C13 | N12 | H131 | 120.2° | 120.0° |
| C13 | C14 | C16 | O15 | 128.4° | 120.0° |
| C13 | C14 | C16 | H141 | 113.1° | 119.9° |
| C13 | C14 | C16 | C17 | 73.1° | 175.0° |
| C13 | C14 | O15 | H141 | 114.0° | 120.0° |
| C14 | C13 | N12 | C11 | 113.5° | 151.8° |
| C14 | C13 | C28 | C29 | 166.9° | 64.3° |
| C13 | C14 | C16 | H161 | 166.7° | 65.0° |
| C13 | C14 | C16 | H162 | 47.2° | 55.0° |
| C14 | C13 | C28 | H281 | 46.0° | 175.7° |
| C14 | C13 | C28 | H282 | 72.3° | 55.6° |
| C14 | C13 | N12 | H121 | 66.5° | 28.1° |
| C13 | C14 | O15 | H151 | 180.0° | 60.0° |
| C28 | C13 | N12 | H131 | 119.1° | 120.0° |
| C28 | C13 | C14 | C16 | 163.5° | 180.0° |
| C28 | C13 | C14 | O15 | 65.3° | 59.9° |
| C28 | C13 | N12 | C11 | 125.8° | 88.2° |
| C13 | C28 | C29 | H281 | 120.9° | 120.0° |
| C13 | C28 | C29 | H282 | 120.8° | 120.0° |
| C13 | C28 | C29 | C30 | 163.7° | 66.2° |
| C13 | C28 | C29 | C31 | 76.4° | 173.9° |
| C28 | C13 | C14 | H141 | 50.0° | 60.0° |
| C13 | C28 | H281 | H282 | 117.3° | 120.1° |
| C13 | C28 | C29 | H291 | 43.8° | 53.8° |
| C28 | C13 | N12 | H121 | 54.2° | 91.9° |
| N12 | C13 | C14 | C16 | 76.6° | 60.0° |
| N12 | C13 | C14 | O15 | 54.6° | 60.0° |
| C13 | N12 | C11 | C04 | 179.9° | 174.8° |
| C13 | N12 | C11 | H121 | 180.0° | 179.9° |
| C13 | N12 | C11 | O32 | 3.2° | 5.3° |
| N12 | C13 | C28 | C29 | 45.8° | 175.7° |
| N12 | C13 | C14 | H141 | 170.0° | 180.0° |
| N12 | C13 | C28 | H281 | 75.1° | 55.7° |
| N12 | C13 | C28 | H282 | 166.6° | 64.4° |
| C14 | C16 | C17 | H161 | 120.2° | 120.0° |
| C14 | C16 | C17 | H162 | 120.2° | 120.0° |
| C14 | C16 | C17 | N18 | 80.2° | 180.0° |
| C14 | C16 | C17 | O27 | 97.3° | 0.0° |
| C16 | C14 | O15 | H141 | 117.6° | 120.0° |
| C16 | C14 | C13 | H131 | 44.9° | 60.0° |
| C14 | C16 | H161 | H162 | 119.2° | 120.0° |
| C16 | C14 | O15 | H151 | 51.5° | 60.0° |
| C16 | C17 | N18 | O27 | 177.6° | 180.0° |
| C17 | C16 | C14 | O15 | 158.5° | 65.0° |
| C16 | C17 | N18 | C19 | 179.7° | 180.0° |
| C17 | C16 | H161 | H162 | 119.3° | 120.0° |
| C17 | C16 | C14 | H141 | 40.0° | 55.0° |
| C16 | C17 | N18 | H181 | 0.2° | 0.1° |
| C17 | N18 | C19 | C20 | 119.3° | 180.0° |
| C17 | N18 | C19 | H181 | 180.0° | 179.9° |
| N18 | C17 | C16 | H161 | 40.1° | 60.0° |
| N18 | C17 | C16 | H162 | 159.6° | 60.0° |
| C17 | N18 | C19 | H191 | 120.1° | 60.0° |
| C17 | N18 | C19 | H192 | 1.3° | 60.0° |
| O27 | C17 | N18 | C19 | 2.1° | 0.0° |
| O27 | C17 | C16 | H161 | 142.4° | 120.0° |
| O27 | C17 | C16 | H162 | 22.9° | 120.0° |
| O27 | C17 | N18 | H181 | 177.9° | 180.0° |
| O15 | C14 | C13 | H131 | 176.1° | 180.0° |
| O15 | C14 | C16 | H161 | 38.3° | 55.0° |
| O15 | C14 | C16 | H162 | 81.2° | 175.0° |
| C21 | C20 | C19 | H201 | 120.9° | 120.0° |
| C21 | C20 | C19 | H202 | 120.9° | 119.9° |
| C20 | C21 | C22 | C26 | 178.6° | 179.7° |
| C20 | C21 | C22 | C23 | 178.9° | 179.7° |
| C20 | C21 | C26 | C25 | 179.2° | 179.7° |
| C21 | C20 | C19 | N18 | 41.8° | 180.0° |
| C21 | C20 | H201 | H202 | 117.2° | 120.0° |
| C20 | C21 | C22 | H221 | 1.1° | 0.3° |
| C20 | C21 | C26 | H261 | 0.8° | 0.3° |
| C21 | C20 | C19 | H191 | 162.4° | 60.0° |
| C21 | C20 | C19 | H192 | 78.7° | 60.0° |
| C19 | C20 | C21 | C22 | 103.2° | 90.0° |
| C19 | C20 | C21 | C26 | 78.2° | 90.3° |
| C20 | C19 | N18 | H191 | 120.6° | 120.0° |
| C20 | C19 | N18 | H192 | 120.6° | 120.0° |
| C19 | C20 | H201 | H202 | 117.2° | 120.0° |
| C20 | C19 | H191 | H192 | 118.2° | 120.0° |
| C20 | C19 | N18 | H181 | 60.7° | 0.1° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C22 | C21 | C26 | C25 | 0.7° | 0.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | C21 | C20 | H201 | 135.9° | 150.0° |
| C22 | C21 | C20 | H202 | 17.7° | 29.9° |
| C22 | C21 | C26 | H261 | 179.3° | 180.0° |
| C21 | C22 | C23 | H231 | 179.6° | 179.9° |
| C23 | C22 | C21 | C26 | 0.3° | 0.0° |
| C22 | C23 | C24 | C25 | 0.7° | 0.0° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | H241 | 179.3° | 180.0° |
| C21 | C26 | C25 | H261 | 180.0° | 179.9° |
| C21 | C26 | C25 | C24 | 0.3° | 0.0° |
| C26 | C21 | C20 | H201 | 42.7° | 29.7° |
| C26 | C21 | C20 | H202 | 160.8° | 149.7° |
| C26 | C21 | C22 | H221 | 179.7° | 180.0° |
| C21 | C26 | C25 | H251 | 179.7° | 180.0° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.4° | 0.0° |
| C26 | C25 | C24 | H241 | 179.6° | 180.0° |
| C25 | C24 | C23 | H241 | 180.0° | 179.9° |
| C24 | C25 | C26 | H261 | 179.7° | 180.0° |
| C25 | C24 | C23 | H231 | 179.3° | 179.9° |
| C24 | C23 | C22 | H221 | 179.6° | 180.0° |
| C23 | C24 | C25 | H251 | 179.6° | 180.0° |
| N03 | C02 | O01 | C33 | 178.1° | 180.0° |
| C02 | N03 | C04 | C11 | 141.1° | 155.0° |
| C02 | N03 | C04 | C05 | 83.1° | 85.0° |
| C02 | N03 | C04 | H031 | 180.0° | 180.0° |
| N03 | C02 | C33 | C34 | 96.1° | 60.0° |
| N03 | C02 | C33 | N41 | 146.9° | 180.0° |
| C02 | N03 | C04 | H041 | 31.6° | 35.0° |
| N03 | C02 | C33 | H331 | 22.6° | 60.0° |
| O01 | C02 | N03 | C04 | 5.8° | 0.0° |
| O01 | C02 | C33 | C34 | 85.6° | 120.0° |
| O01 | C02 | C33 | N41 | 31.4° | 0.0° |
| O01 | C02 | C33 | H331 | 155.7° | 120.0° |
| O01 | C02 | N03 | H031 | 174.2° | 180.0° |
| C33 | C02 | N03 | C04 | 176.0° | 180.0° |
| C02 | C33 | C34 | N41 | 114.5° | 120.0° |
| C02 | C33 | C34 | H331 | 118.8° | 120.0° |
| C02 | C33 | N41 | H331 | 123.0° | 120.0° |
| C02 | C33 | C34 | C35 | 169.3° | 175.0° |
| C02 | C33 | N41 | C42 | 97.2° | 155.0° |
| C02 | C33 | C34 | H342 | 69.6° | 55.0° |
| C02 | C33 | C34 | H341 | 48.2° | 65.0° |
| C33 | C02 | N03 | H031 | 4.0° | 0.0° |
| C02 | C33 | N41 | H411 | 82.8° | 25.0° |
| C11 | C04 | C05 | N03 | 131.8° | 120.0° |
| C11 | C04 | C05 | H041 | 112.7° | 119.9° |
| C11 | C04 | N03 | H041 | 109.6° | 120.0° |
| C11 | C04 | C05 | C06 | 116.7° | 180.0° |
| C04 | C11 | N12 | O32 | 177.0° | 180.0° |
| C11 | C04 | C05 | H051 | 127.5° | 60.0° |
| C11 | C04 | N03 | H031 | 38.9° | 25.0° |
| C04 | C11 | N12 | H121 | 0.2° | 5.2° |
| C05 | C04 | N03 | H041 | 114.7° | 120.0° |
| C04 | C05 | C06 | H051 | 115.0° | 120.0° |
| C04 | C05 | C06 | C07 | 163.0° | 180.0° |
| C05 | C04 | C11 | N12 | 131.2° | 60.0° |
| C05 | C04 | C11 | O32 | 51.8° | 120.1° |
| C04 | C05 | C10 | H102 | 69.9° | 60.0° |
| C04 | C05 | C10 | H101 | 49.8° | 60.0° |
| C04 | C05 | C06 | H061 | 43.2° | 60.1° |
| C04 | C05 | C06 | H062 | 77.1° | 60.0° |
| C05 | C04 | N03 | H031 | 96.9° | 95.0° |
| N03 | C04 | C05 | C06 | 15.2° | 60.0° |
| N03 | C04 | C11 | N12 | 91.2° | 180.0° |
| N03 | C04 | C11 | O32 | 85.8° | 0.0° |
| N03 | C04 | C05 | H051 | 100.7° | 180.0° |
| C05 | C06 | C07 | H061 | 119.9° | 120.0° |
| C05 | C06 | C07 | H062 | 119.9° | 120.0° |
| C05 | C06 | C07 | C08 | 62.4° | 60.0° |
| C06 | C05 | C10 | H102 | 60.3° | 180.0° |
| C06 | C05 | C10 | H101 | 180.0° | 60.0° |
| C06 | C05 | C04 | H041 | 130.7° | 60.0° |
| C05 | C06 | H061 | H062 | 120.4° | 120.0° |
| C05 | C06 | C07 | H071 | 57.8° | 180.0° |
| C05 | C06 | C07 | H072 | 177.3° | 60.0° |
| C06 | C07 | C08 | H071 | 120.2° | 120.0° |
| C06 | C07 | C08 | H072 | 120.3° | 120.0° |
| C06 | C07 | C08 | C09 | 51.6° | 60.0° |
| C07 | C06 | C05 | H051 | 48.0° | 60.0° |
| C07 | C06 | H061 | H062 | 120.4° | 120.0° |
| C06 | C07 | H071 | H072 | 119.3° | 120.0° |
| C06 | C07 | C08 | H081 | 171.9° | 60.0° |
| C06 | C07 | C08 | H082 | 68.6° | 180.0° |
| C07 | C08 | C09 | H081 | 120.2° | 120.0° |
| C07 | C08 | C09 | H082 | 120.2° | 120.0° |
| C08 | C07 | C06 | H061 | 177.7° | 180.0° |
| C08 | C07 | C06 | H062 | 57.4° | 60.0° |
| C08 | C07 | H071 | H072 | 119.3° | 120.0° |
| C07 | C08 | H081 | H082 | 119.4° | 120.0° |
| C07 | C08 | C09 | H092 | 166.6° | 60.0° |
| C07 | C08 | C09 | H091 | 74.6° | 180.0° |
| C08 | C09 | C10 | H102 | 70.4° | 180.0° |
| C08 | C09 | C10 | H101 | 169.9° | 60.0° |
| C09 | C08 | C07 | H071 | 68.6° | 180.0° |
| C09 | C08 | C07 | H072 | 171.9° | 60.0° |
| C09 | C08 | H081 | H082 | 119.4° | 120.0° |
| C08 | C09 | H092 | H091 | 118.1° | 120.0° |
| C11 | N12 | C13 | H131 | 6.7° | 31.8° |
| N12 | C11 | C04 | H041 | 19.0° | 60.0° |
| O32 | C11 | C04 | H041 | 164.1° | 120.0° |
| O32 | C11 | N12 | H121 | 176.8° | 174.8° |
| N18 | C19 | C20 | H201 | 79.1° | 60.0° |
| N18 | C19 | C20 | H202 | 162.8° | 60.1° |
| N18 | C19 | H191 | H192 | 118.2° | 120.0° |
| C28 | C29 | C30 | C31 | 122.8° | 119.9° |
| C28 | C29 | C30 | H291 | 119.6° | 120.0° |
| C28 | C29 | C31 | H291 | 119.7° | 120.0° |
| C29 | C28 | C13 | H131 | 74.6° | 55.7° |
| C29 | C28 | H281 | H282 | 117.4° | 120.0° |
| C28 | C29 | C30 | H301 | 180.0° | 63.7° |
| C28 | C29 | C30 | H303 | 60.0° | 56.3° |
| C28 | C29 | C30 | H302 | 60.0° | 176.3° |
| C28 | C29 | C31 | H311 | 180.0° | 60.1° |
| C28 | C29 | C31 | H313 | 60.0° | 60.0° |
| C28 | C29 | C31 | H312 | 60.0° | 180.0° |
| C30 | C29 | C31 | H291 | 117.3° | 120.0° |
| C30 | C29 | C28 | H281 | 42.9° | 53.8° |
| C30 | C29 | C28 | H282 | 75.5° | 173.9° |
| C29 | C30 | H301 | H303 | 120.0° | 120.0° |
| C29 | C30 | H301 | H302 | 120.0° | 120.0° |
| C29 | C30 | H303 | H302 | 120.0° | 120.0° |
| C30 | C29 | C31 | H311 | 57.0° | 180.0° |
| C30 | C29 | C31 | H313 | 63.0° | 59.9° |
| C30 | C29 | C31 | H312 | 177.0° | 60.0° |
| C31 | C29 | C28 | H281 | 162.7° | 66.1° |
| C31 | C29 | C28 | H282 | 44.4° | 53.9° |
| C31 | C29 | C30 | H301 | 57.2° | 56.2° |
| C31 | C29 | C30 | H303 | 177.2° | 176.3° |
| C31 | C29 | C30 | H302 | 62.8° | 63.7° |
| C29 | C31 | H311 | H313 | 120.0° | 120.0° |
| C29 | C31 | H311 | H312 | 120.0° | 120.0° |
| C29 | C31 | H313 | H312 | 120.0° | 120.0° |
| C34 | C33 | N41 | H331 | 125.4° | 120.0° |
| C33 | C34 | C35 | H342 | 121.1° | 120.0° |
| C33 | C34 | C35 | H341 | 121.1° | 119.9° |
| C33 | C34 | C35 | O36 | 41.8° | 180.0° |
| C34 | C33 | N41 | C42 | 151.3° | 85.0° |
| C33 | C34 | H342 | H341 | 116.6° | 120.0° |
| C33 | C34 | C35 | H352 | 78.8° | 60.0° |
| C33 | C34 | C35 | H351 | 162.5° | 60.0° |
| C34 | C33 | N41 | H411 | 28.7° | 95.0° |
| N41 | C33 | C34 | C35 | 76.2° | 65.0° |
| C33 | N41 | C42 | H411 | 180.0° | 180.0° |
| C33 | N41 | C42 | O43 | 179.9° | 179.9° |
| C33 | N41 | C42 | O51 | 0.4° | 0.3° |
| N41 | C33 | C34 | H342 | 44.9° | 175.0° |
| N41 | C33 | C34 | H341 | 162.8° | 55.0° |
| C34 | C35 | O36 | H352 | 120.6° | 120.0° |
| C34 | C35 | O36 | H351 | 120.7° | 120.0° |
| C34 | C35 | O36 | N37 | 78.6° | 180.0° |
| C35 | C34 | C33 | H331 | 50.5° | 55.0° |
| C35 | C34 | H342 | H341 | 116.6° | 120.0° |
| C34 | C35 | H352 | H351 | 118.0° | 120.0° |
| C35 | O36 | N37 | C38 | 92.4° | 180.0° |
| O36 | C35 | C34 | H342 | 162.9° | 60.0° |
| O36 | C35 | C34 | H341 | 79.3° | 60.1° |
| O36 | C35 | H352 | H351 | 118.0° | 120.0° |
| C35 | O36 | N37 | H371 | 87.6° | 0.0° |
| N40 | C38 | N37 | N39 | 179.6° | 180.0° |
| N40 | C38 | N37 | O36 | 178.3° | 180.0° |
| N40 | C38 | N37 | H371 | 1.7° | 0.0° |
| N40 | C38 | N39 | H391 | 179.6° | 180.0° |
| C38 | N40 | H401 | H1 | 180.0° | 180.0° |
| C38 | N37 | O36 | H371 | 180.0° | 180.0° |
| N37 | C38 | N39 | H391 | 0.0° | 0.0° |
| N37 | C38 | N40 | H401 | 179.6° | 0.0° |
| N37 | C38 | N40 | H1 | 0.4° | 180.0° |
| N39 | C38 | N37 | O36 | 2.1° | 0.0° |
| N39 | C38 | N37 | H371 | 177.9° | 180.0° |
| N39 | C38 | N40 | H401 | 0.0° | 180.0° |
| N39 | C38 | N40 | H1 | 180.0° | 0.0° |
| N41 | C42 | O43 | O51 | 179.5° | 179.8° |
| N41 | C42 | O43 | C44 | 175.5° | 180.0° |
| C42 | N41 | C33 | H331 | 25.9° | 35.0° |
| C42 | O43 | C44 | C45 | 79.8° | 180.0° |
| C42 | O43 | C44 | H441 | 40.2° | 60.1° |
| C42 | O43 | C44 | H442 | 160.2° | 60.0° |
| O43 | C42 | N41 | H411 | 0.1° | 0.0° |
| O51 | C42 | O43 | C44 | 4.0° | 0.2° |
| O51 | C42 | N41 | H411 | 179.6° | 179.7° |
| O43 | C44 | C45 | H441 | 120.0° | 120.0° |
| O43 | C44 | C45 | H442 | 120.0° | 120.0° |
| O43 | C44 | C45 | C50 | 9.0° | 90.0° |
| O43 | C44 | C45 | C46 | 171.4° | 89.7° |
| O43 | C44 | H441 | H442 | 120.0° | 120.0° |
| C44 | C45 | C50 | C46 | 179.6° | 179.7° |
| C44 | C45 | C46 | C47 | 180.0° | 180.0° |
| C44 | C45 | C50 | C49 | 179.9° | 179.8° |
| C45 | C44 | H441 | H442 | 120.0° | 120.0° |
| C44 | C45 | C46 | H461 | 0.0° | 0.1° |
| C44 | C45 | C50 | H501 | 0.1° | 0.1° |
| C50 | C45 | C46 | C47 | 0.5° | 0.3° |
| C45 | C50 | C49 | C48 | 0.1° | 0.4° |
| C45 | C50 | C49 | H501 | 180.0° | 179.7° |
| C50 | C45 | C44 | H441 | 129.0° | 30.0° |
| C50 | C45 | C44 | H442 | 111.0° | 150.0° |
| C50 | C45 | C46 | H461 | 179.5° | 179.7° |
| C45 | C50 | C49 | H491 | 179.9° | 179.7° |
| C45 | C46 | C47 | H461 | 180.0° | 179.9° |
| C45 | C46 | C47 | C48 | 0.0° | 0.0° |
| C46 | C45 | C50 | C49 | 0.5° | 0.5° |
| C46 | C45 | C44 | H441 | 51.4° | 150.3° |
| C46 | C45 | C44 | H442 | 68.6° | 30.3° |
| C45 | C46 | C47 | H471 | 180.0° | 180.0° |
| C46 | C45 | C50 | H501 | 179.5° | 179.7° |
| C46 | C47 | C48 | H471 | 180.0° | 180.0° |
| C46 | C47 | C48 | C49 | 0.4° | 0.0° |
| C46 | C47 | C48 | H481 | 179.6° | 179.9° |
| C47 | C48 | C49 | H481 | 180.0° | 180.0° |
| C47 | C48 | C49 | C50 | 0.3° | 0.2° |
| C48 | C47 | C46 | H461 | 180.0° | 180.0° |
| C47 | C48 | C49 | H491 | 179.7° | 180.0° |
| C48 | C49 | C50 | H491 | 180.0° | 179.8° |
| C49 | C48 | C47 | H471 | 179.6° | 180.0° |
| C48 | C49 | C50 | H501 | 179.9° | 179.8° |
| C50 | C49 | C48 | H481 | 179.7° | 179.9° |
| N37 | O36 | C35 | H352 | 160.7° | 60.0° |
| N37 | O36 | C35 | H351 | 42.0° | 60.0° |
| H102 | C10 | C05 | H051 | 174.7° | 60.0° |
| H102 | C10 | C09 | H092 | 50.2° | 60.0° |
| H102 | C10 | C09 | H091 | 168.9° | 60.0° |
| H101 | C10 | C05 | H051 | 65.6° | 180.0° |
| H101 | C10 | C09 | H092 | 69.5° | 180.0° |
| H101 | C10 | C09 | H091 | 49.3° | 60.0° |
| H131 | C13 | C14 | H141 | 68.6° | 60.0° |
| H131 | C13 | C28 | H281 | 164.6° | 64.3° |
| H131 | C13 | C28 | H282 | 46.3° | 175.6° |
| H131 | C13 | N12 | H121 | 173.3° | 148.1° |
| H161 | C16 | C14 | H141 | 80.2° | 175.0° |
| H162 | C16 | C14 | H141 | 160.3° | 64.9° |
| H141 | C14 | O15 | H151 | 66.0° | 180.0° |
| H201 | C20 | C19 | H191 | 41.5° | 180.0° |
| H201 | C20 | C19 | H192 | 160.3° | 60.0° |
| H202 | C20 | C19 | H191 | 76.7° | 59.9° |
| H202 | C20 | C19 | H192 | 42.2° | 180.0° |
| H221 | C22 | C23 | H231 | 0.3° | 0.0° |
| H261 | C26 | C25 | H251 | 0.3° | 0.0° |
| H251 | C25 | C24 | H241 | 0.4° | 0.0° |
| H241 | C24 | C23 | H231 | 0.7° | 0.0° |
| H041 | C04 | C05 | H051 | 14.8° | 60.0° |
| H041 | C04 | N03 | H031 | 148.4° | 145.0° |
| H051 | C05 | C06 | H061 | 71.8° | 59.9° |
| H051 | C05 | C06 | H062 | 167.9° | 180.0° |
| H061 | C06 | C07 | H071 | 62.1° | 60.0° |
| H061 | C06 | C07 | H072 | 57.5° | 60.0° |
| H062 | C06 | C07 | H071 | 177.7° | 60.1° |
| H062 | C06 | C07 | H072 | 62.8° | NaN° |
| H071 | C07 | C08 | H081 | 51.6° | 60.0° |
| H071 | C07 | C08 | H082 | 171.2° | 60.0° |
| H072 | C07 | C08 | H081 | 67.9° | 180.0° |
| H072 | C07 | C08 | H082 | 51.7° | 60.0° |
| H081 | C08 | C09 | H092 | 73.1° | 180.0° |
| H081 | C08 | C09 | H091 | 45.6° | 59.9° |
| H082 | C08 | C09 | H092 | 46.4° | 60.0° |
| H082 | C08 | C09 | H091 | 165.2° | 60.1° |
| H191 | C19 | N18 | H181 | 59.9° | 119.9° |
| H192 | C19 | N18 | H181 | 178.7° | 120.1° |
| H281 | C28 | C29 | H291 | 77.0° | 173.8° |
| H282 | C28 | C29 | H291 | 164.7° | 66.1° |
| H291 | C29 | C30 | H301 | 60.4° | 176.3° |
| H291 | C29 | C30 | H303 | 59.7° | 63.7° |
| H291 | C29 | C30 | H302 | 179.6° | 56.3° |
| H291 | C29 | C31 | H311 | 60.3° | 60.0° |
| H291 | C29 | C31 | H313 | 179.7° | 180.0° |
| H291 | C29 | C31 | H312 | 59.7° | 60.0° |
| H301 | C30 | H303 | H302 | 119.9° | 120.0° |
| H311 | C31 | H313 | H312 | 120.0° | 120.0° |
| H331 | C33 | C34 | H342 | 171.5° | 65.0° |
| H331 | C33 | C34 | H341 | 70.6° | 174.9° |
| H331 | C33 | N41 | H411 | 154.2° | 145.0° |
| H342 | C34 | C35 | H352 | 42.3° | 180.0° |
| H342 | C34 | C35 | H351 | 76.4° | 60.0° |
| H341 | C34 | C35 | H352 | 160.1° | 60.0° |
| H341 | C34 | C35 | H351 | 41.4° | 179.9° |
| H461 | C46 | C47 | H471 | 0.0° | 0.0° |
| H471 | C47 | C48 | H481 | 0.4° | 0.1° |
| H481 | C48 | C49 | H491 | 0.4° | 0.0° |
| H491 | C49 | C50 | H501 | 0.1° | 0.0° |
